REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a4a_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSAHPETEPK WWKEATFYQI YPASFKDSND DGWGDMKGIA SKLEYIKELG DATA SEQUENCE ADAIWISPFY DSPQDDMGYD IANYEKVWPT YGTNEDCFAL IEKTHKLGMK DATA SEQUENCE FITDLVINHC SSEHEWFKES RSSKTNPKRD WFFWRPPKGY DAEGKPIPPN DATA SEQUENCE NWKSYFGGSA WTFDEKTQEF YLRLFCSTQP DLNWENEDCR KAIYESAVGY DATA SEQUENCE WLDHGVDGFR IDVGSLYSKV VGLPDAPVVD KNSTWQSSDP YTLNGPRIHE DATA SEQUENCE FHQEMNQFIR NRVKDGREIM TVGEMQHASD ETKRLYTSAS RHELSELFNF DATA SEQUENCE SHTDVGTSPL FRYNLVPFEL KDWKIALAEL FRYINGTDCW STIYLENHDQ DATA SEQUENCE PRSITRFGDD SPKNRVISGK LLSVLLSALT GTLYVYQGQE LGQINFKNWP DATA SEQUENCE VEKYEDVEIR NNYNAIKEEH GENSEEMKKF LEAIALISRD HARTPMQWSR DATA SEQUENCE EEPNAGFSGP SAKPWFYLND SFREGINVED EIKDPNSVLN FWKEALKFRK DATA SEQUENCE AHKDITVYGY DFEFIDLDNK KLFSFTKKYN NKTLFAALNF SSDATDFKIP DATA SEQUENCE NDDSSFKLEF GNYPKKEVDA SSRTLKPWEG RIYISE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.519 174.600 -0.136 0.000 1.055 4 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 4 S CB 0.000 62.931 63.200 -0.449 0.000 0.593 5 S N 1.654 117.302 115.700 -0.088 0.000 2.428 5 S HA 0.323 4.775 4.470 -0.031 0.000 0.230 5 S C 1.644 176.192 174.600 -0.086 0.000 1.014 5 S CA 0.959 59.118 58.200 -0.068 0.000 0.957 5 S CB -0.351 62.819 63.200 -0.049 0.000 0.784 5 S HN 0.981 nan 8.310 nan 0.000 0.499 6 A N 0.252 123.005 122.820 -0.112 0.000 2.302 6 A HA 0.232 4.533 4.320 -0.031 0.000 0.219 6 A C 0.186 177.506 177.584 -0.441 0.000 1.243 6 A CA -0.056 51.854 52.037 -0.212 0.000 0.856 6 A CB -0.176 18.706 19.000 -0.196 0.000 0.893 6 A HN 0.626 nan 8.150 nan 0.000 0.491 7 H N -0.476 118.432 119.070 -0.270 0.000 2.541 7 H HA 0.185 4.722 4.556 -0.032 0.000 0.246 7 H C -2.272 172.979 175.328 -0.129 0.000 1.341 7 H CA -1.422 54.455 56.048 -0.285 0.000 1.469 7 H CB 1.141 30.511 29.762 -0.654 0.000 1.472 7 H HN 0.177 nan 8.280 nan 0.000 0.503 8 P HA -0.172 nan 4.420 nan 0.000 0.222 8 P C 1.666 179.009 177.300 0.071 0.000 1.147 8 P CA 0.877 63.982 63.100 0.009 0.000 0.790 8 P CB 0.368 32.066 31.700 -0.005 0.000 0.780 9 E N 0.082 120.372 120.200 0.151 0.000 2.333 9 E HA -0.151 4.180 4.350 -0.031 0.000 0.198 9 E C 1.185 177.987 176.600 0.336 0.000 1.007 9 E CA 1.744 58.321 56.400 0.296 0.000 0.845 9 E CB -1.466 28.471 29.700 0.395 0.000 0.766 9 E HN 0.306 nan 8.360 nan 0.000 0.507 10 T N -1.293 113.409 114.554 0.246 0.000 3.118 10 T HA -0.051 4.280 4.350 -0.031 0.000 0.260 10 T C 0.813 175.422 174.700 -0.152 0.000 1.139 10 T CA 0.092 62.307 62.100 0.192 0.000 1.085 10 T CB -0.232 68.787 68.868 0.251 0.000 0.934 10 T HN 0.238 nan 8.240 nan 0.000 0.518 11 E N 3.758 123.887 120.200 -0.118 0.000 2.406 11 E HA 0.110 4.442 4.350 -0.031 0.000 0.258 11 E C -2.248 174.146 176.600 -0.343 0.000 1.043 11 E CA -2.075 54.205 56.400 -0.200 0.000 0.929 11 E CB 0.550 30.178 29.700 -0.120 0.000 0.969 11 E HN 0.277 nan 8.360 nan 0.000 0.462 12 P HA 0.137 nan 4.420 nan 0.000 0.275 12 P C -1.089 175.995 177.300 -0.361 0.000 1.227 12 P CA -0.054 62.787 63.100 -0.431 0.000 0.781 12 P CB 0.859 32.331 31.700 -0.381 0.000 0.906 13 K N 1.859 121.965 120.400 -0.490 0.000 2.508 13 K HA 0.142 4.444 4.320 -0.031 0.000 0.260 13 K C 1.311 177.564 176.600 -0.579 0.000 0.949 13 K CA -0.600 55.273 56.287 -0.691 0.000 0.834 13 K CB 1.439 33.047 32.500 -1.486 0.000 1.365 13 K HN 0.632 nan 8.250 nan 0.000 0.437 14 W N 2.718 123.828 121.300 -0.317 0.000 2.321 14 W HA -0.166 4.476 4.660 -0.029 0.000 0.306 14 W C 1.060 177.549 176.519 -0.050 0.000 1.217 14 W CA 1.288 58.566 57.345 -0.110 0.000 1.257 14 W CB -0.553 28.924 29.460 0.028 0.000 1.145 14 W HN 0.777 nan 8.180 nan 0.000 0.509 15 W N 1.441 122.219 121.300 -0.871 0.000 2.770 15 W HA 0.180 4.821 4.660 -0.032 0.000 0.256 15 W C 1.633 177.995 176.519 -0.262 0.000 1.291 15 W CA 0.472 57.308 57.345 -0.847 0.000 1.396 15 W CB -1.080 27.533 29.460 -1.411 0.000 1.114 15 W HN -0.037 nan 8.180 nan 0.000 0.637 16 K N 1.545 121.508 120.400 -0.728 0.000 2.062 16 K HA -0.152 4.149 4.320 -0.031 0.000 0.205 16 K C 1.918 178.410 176.600 -0.180 0.000 1.051 16 K CA 2.061 57.935 56.287 -0.688 0.000 0.941 16 K CB -0.158 31.418 32.500 -1.540 0.000 0.719 16 K HN 0.287 nan 8.250 nan 0.000 0.440 17 E N 0.416 120.502 120.200 -0.190 0.000 2.474 17 E HA 0.176 4.508 4.350 -0.031 0.000 0.195 17 E C -0.111 176.523 176.600 0.056 0.000 1.039 17 E CA -0.273 56.077 56.400 -0.083 0.000 0.881 17 E CB 0.444 30.119 29.700 -0.042 0.000 0.970 17 E HN 0.051 nan 8.360 nan 0.000 0.486 18 A N 1.477 124.382 122.820 0.142 0.000 2.450 18 A HA 0.210 4.511 4.320 -0.031 0.000 0.255 18 A C 0.113 177.791 177.584 0.157 0.000 1.096 18 A CA -0.141 51.987 52.037 0.152 0.000 0.778 18 A CB 0.338 19.464 19.000 0.211 0.000 1.031 18 A HN 0.146 nan 8.150 nan 0.000 0.494 19 T N 3.647 118.254 114.554 0.089 0.000 2.749 19 T HA 0.419 4.750 4.350 -0.031 0.000 0.295 19 T C -0.463 174.280 174.700 0.070 0.000 0.936 19 T CA 0.433 62.614 62.100 0.135 0.000 1.060 19 T CB -0.362 68.590 68.868 0.141 0.000 0.904 19 T HN 0.334 nan 8.240 nan 0.000 0.500 20 F N 2.686 122.616 119.950 -0.033 0.000 2.385 20 F HA 0.405 4.914 4.527 -0.030 0.000 0.336 20 F C 0.074 175.984 175.800 0.184 0.000 1.100 20 F CA -0.992 57.022 58.000 0.023 0.000 1.116 20 F CB 0.742 39.592 39.000 -0.249 0.000 1.166 20 F HN 0.494 nan 8.300 nan 0.000 0.511 21 Y N 3.630 124.066 120.300 0.227 0.000 2.328 21 Y HA 0.289 4.821 4.550 -0.030 0.000 0.337 21 Y C -0.326 175.662 175.900 0.147 0.000 0.966 21 Y CA -0.768 57.417 58.100 0.142 0.000 1.136 21 Y CB 0.910 39.387 38.460 0.027 0.000 1.170 21 Y HN 0.549 nan 8.280 nan 0.000 0.470 22 Q N 6.709 126.382 119.800 -0.211 0.000 2.274 22 Q HA 0.472 4.793 4.340 -0.031 0.000 0.256 22 Q C -1.384 174.271 176.000 -0.575 0.000 0.927 22 Q CA -0.484 55.133 55.803 -0.311 0.000 0.939 22 Q CB 0.785 29.332 28.738 -0.317 0.000 1.201 22 Q HN 0.802 nan 8.270 nan 0.000 0.426 23 I N 3.866 124.157 120.570 -0.464 0.000 2.377 23 I HA 0.174 4.326 4.170 -0.031 0.000 0.293 23 I C -1.021 174.960 176.117 -0.225 0.000 0.987 23 I CA -0.892 60.136 61.300 -0.453 0.000 1.185 23 I CB 1.071 38.787 38.000 -0.474 0.000 1.341 23 I HN 0.615 nan 8.210 nan 0.000 0.455 24 Y N 9.475 129.659 120.300 -0.193 0.000 2.504 24 Y HA 0.352 4.885 4.550 -0.030 0.000 0.339 24 Y C -1.740 174.188 175.900 0.047 0.000 0.974 24 Y CA -2.520 55.564 58.100 -0.027 0.000 1.232 24 Y CB 0.948 39.508 38.460 0.166 0.000 1.108 24 Y HN 0.402 nan 8.280 nan 0.000 0.509 25 P HA -0.215 nan 4.420 nan 0.000 0.218 25 P C 1.149 178.404 177.300 -0.075 0.000 1.149 25 P CA 1.920 64.861 63.100 -0.266 0.000 0.817 25 P CB 0.198 31.480 31.700 -0.697 0.000 0.785 26 A N -0.071 122.690 122.820 -0.099 0.000 2.024 26 A HA -0.087 4.214 4.320 -0.031 0.000 0.220 26 A C 2.118 179.932 177.584 0.384 0.000 1.164 26 A CA 1.876 53.974 52.037 0.101 0.000 0.643 26 A CB -1.048 17.580 19.000 -0.620 0.000 0.806 26 A HN 0.241 nan 8.150 nan 0.000 0.451 27 S N -2.380 113.630 115.700 0.516 0.000 2.629 27 S HA 0.287 4.739 4.470 -0.031 0.000 0.236 27 S C 0.773 175.726 174.600 0.588 0.000 1.010 27 S CA -0.397 58.144 58.200 0.569 0.000 0.981 27 S CB -0.113 63.479 63.200 0.652 0.000 0.919 27 S HN 0.533 nan 8.310 nan 0.000 0.514 28 F N 2.658 122.920 119.950 0.520 0.000 2.148 28 F HA 0.491 4.999 4.527 -0.031 0.000 0.285 28 F C 0.438 176.685 175.800 0.744 0.000 1.092 28 F CA 0.726 59.030 58.000 0.507 0.000 1.218 28 F CB 0.304 39.505 39.000 0.335 0.000 1.059 28 F HN -0.076 nan 8.300 nan 0.000 0.490 29 K N 0.609 121.278 120.400 0.449 0.000 2.588 29 K HA 0.207 4.508 4.320 -0.031 0.000 0.250 29 K C -2.047 174.457 176.600 -0.159 0.000 0.972 29 K CA -0.536 55.752 56.287 0.002 0.000 0.821 29 K CB 1.005 33.312 32.500 -0.322 0.000 1.249 29 K HN 0.014 nan 8.250 nan 0.000 0.442 30 D N 1.530 121.580 120.400 -0.582 0.000 2.264 30 D HA 0.183 4.804 4.640 -0.031 0.000 0.250 30 D C 0.191 176.306 176.300 -0.308 0.000 1.113 30 D CA -0.024 53.709 54.000 -0.444 0.000 0.871 30 D CB 1.400 41.757 40.800 -0.739 0.000 1.167 30 D HN 0.488 nan 8.370 nan 0.000 0.447 31 S N 2.167 117.762 115.700 -0.174 0.000 2.559 31 S HA 0.025 4.476 4.470 -0.031 0.000 0.226 31 S C 0.540 175.072 174.600 -0.113 0.000 1.000 31 S CA -0.408 57.702 58.200 -0.150 0.000 0.948 31 S CB -0.193 62.937 63.200 -0.117 0.000 0.870 31 S HN 0.510 nan 8.310 nan 0.000 0.497 32 N N 0.086 118.730 118.700 -0.094 0.000 2.232 32 N HA 0.167 4.888 4.740 -0.031 0.000 0.240 32 N C -0.811 174.669 175.510 -0.051 0.000 1.307 32 N CA 0.050 53.059 53.050 -0.067 0.000 0.859 32 N CB -0.276 38.177 38.487 -0.055 0.000 1.260 32 N HN -0.045 nan 8.380 nan 0.000 0.501 33 D N 0.684 121.044 120.400 -0.066 0.000 2.911 33 D HA -0.173 4.448 4.640 -0.031 0.000 0.227 33 D C -0.087 176.224 176.300 0.018 0.000 1.164 33 D CA 1.568 55.545 54.000 -0.039 0.000 0.782 33 D CB -1.128 39.651 40.800 -0.035 0.000 1.094 33 D HN 0.762 nan 8.370 nan 0.000 0.425 34 D N -1.076 119.357 120.400 0.055 0.000 2.339 34 D HA 0.258 4.880 4.640 -0.031 0.000 0.217 34 D C 1.706 178.175 176.300 0.281 0.000 1.050 34 D CA 0.906 54.988 54.000 0.137 0.000 0.856 34 D CB -0.094 40.769 40.800 0.105 0.000 0.922 34 D HN 0.414 nan 8.370 nan 0.000 0.518 35 G N -0.595 108.344 108.800 0.232 0.000 2.199 35 G HA2 -0.258 3.684 3.960 -0.031 0.000 0.254 35 G HA3 -0.258 3.684 3.960 -0.031 0.000 0.254 35 G C -0.423 174.754 174.900 0.462 0.000 0.982 35 G CA 0.009 45.299 45.100 0.316 0.000 0.632 35 G HN 0.231 nan 8.290 nan 0.000 0.529 36 W N 1.211 122.711 121.300 0.333 0.000 2.478 36 W HA 0.654 5.296 4.660 -0.031 0.000 0.318 36 W C 0.931 177.647 176.519 0.328 0.000 1.062 36 W CA -0.160 57.436 57.345 0.417 0.000 1.210 36 W CB 1.199 30.804 29.460 0.242 0.000 1.325 36 W HN 0.456 nan 8.180 nan 0.000 0.496 37 G N 2.130 111.345 108.800 0.692 0.000 2.630 37 G HA2 0.382 4.323 3.960 -0.031 0.000 0.236 37 G HA3 0.382 4.323 3.960 -0.031 0.000 0.236 37 G C -0.716 174.427 174.900 0.406 0.000 1.248 37 G CA 0.082 45.455 45.100 0.455 0.000 0.844 37 G HN 0.552 nan 8.290 nan 0.000 0.588 38 D N -0.962 119.563 120.400 0.209 0.000 2.692 38 D HA 0.233 4.855 4.640 -0.031 0.000 0.303 38 D C 1.113 177.437 176.300 0.040 0.000 1.278 38 D CA -0.866 53.237 54.000 0.171 0.000 0.852 38 D CB 0.519 41.412 40.800 0.154 0.000 1.375 38 D HN 0.230 nan 8.370 nan 0.000 0.453 39 M N -0.274 119.328 119.600 0.002 0.000 2.175 39 M HA -0.034 4.428 4.480 -0.031 0.000 0.264 39 M C 1.593 177.880 176.300 -0.023 0.000 1.063 39 M CA 1.284 56.554 55.300 -0.049 0.000 1.119 39 M CB -0.277 32.262 32.600 -0.102 0.000 1.377 39 M HN 0.369 nan 8.290 nan 0.000 0.415 40 K N 0.139 120.523 120.400 -0.027 0.000 2.148 40 K HA -0.065 4.237 4.320 -0.031 0.000 0.204 40 K C 2.096 178.672 176.600 -0.041 0.000 1.050 40 K CA 1.266 57.531 56.287 -0.037 0.000 0.942 40 K CB -0.438 32.032 32.500 -0.049 0.000 0.724 40 K HN 0.443 nan 8.250 nan 0.000 0.446 41 G N 1.977 110.755 108.800 -0.037 0.000 2.459 41 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.217 41 G HA3 -0.247 3.694 3.960 -0.031 0.000 0.217 41 G C 1.533 176.443 174.900 0.017 0.000 1.183 41 G CA 0.776 45.838 45.100 -0.064 0.000 0.776 41 G HN 0.137 nan 8.290 nan 0.000 0.552 42 I N 1.524 122.179 120.570 0.140 0.000 2.163 42 I HA -0.205 3.947 4.170 -0.031 0.000 0.243 42 I C 3.321 179.536 176.117 0.164 0.000 1.085 42 I CA 1.032 62.496 61.300 0.274 0.000 1.347 42 I CB -0.296 37.812 38.000 0.181 0.000 1.044 42 I HN 0.246 nan 8.210 nan 0.000 0.408 43 A N 0.829 123.690 122.820 0.068 0.000 1.908 43 A HA -0.259 4.042 4.320 -0.031 0.000 0.218 43 A C 2.463 180.060 177.584 0.023 0.000 1.181 43 A CA 2.353 54.414 52.037 0.040 0.000 0.627 43 A CB -0.923 18.080 19.000 0.004 0.000 0.818 43 A HN 0.551 nan 8.150 nan 0.000 0.445 44 S N -1.395 114.292 115.700 -0.022 0.000 2.507 44 S HA -0.019 4.432 4.470 -0.031 0.000 0.235 44 S C 1.283 175.834 174.600 -0.082 0.000 0.988 44 S CA 1.176 59.331 58.200 -0.076 0.000 0.944 44 S CB -0.011 63.099 63.200 -0.151 0.000 0.762 44 S HN 0.410 nan 8.310 nan 0.000 0.526 45 K N 0.595 120.992 120.400 -0.005 0.000 2.413 45 K HA 0.428 4.729 4.320 -0.031 0.000 0.204 45 K C 1.294 178.049 176.600 0.259 0.000 1.041 45 K CA -0.094 56.238 56.287 0.076 0.000 1.082 45 K CB -0.129 32.378 32.500 0.012 0.000 0.871 45 K HN 0.372 nan 8.250 nan 0.000 0.535 46 L N 0.927 122.252 121.223 0.170 0.000 2.083 46 L HA -0.165 4.157 4.340 -0.031 0.000 0.209 46 L C 2.071 179.004 176.870 0.105 0.000 1.083 46 L CA 1.255 56.177 54.840 0.137 0.000 0.752 46 L CB -0.184 41.931 42.059 0.092 0.000 0.899 46 L HN 0.149 nan 8.230 nan 0.000 0.433 47 E N -0.465 119.794 120.200 0.099 0.000 2.077 47 E HA -0.260 4.072 4.350 -0.031 0.000 0.193 47 E C 1.990 178.649 176.600 0.099 0.000 0.989 47 E CA 1.361 57.807 56.400 0.076 0.000 0.800 47 E CB -0.336 29.402 29.700 0.063 0.000 0.746 47 E HN 0.526 nan 8.360 nan 0.000 0.452 48 Y N 1.504 121.836 120.300 0.053 0.000 2.165 48 Y HA -0.209 4.322 4.550 -0.031 0.000 0.286 48 Y C 2.157 178.069 175.900 0.019 0.000 1.155 48 Y CA 1.537 59.690 58.100 0.088 0.000 1.164 48 Y CB -0.340 38.248 38.460 0.213 0.000 0.978 48 Y HN -0.079 nan 8.280 nan 0.000 0.513 49 I N 0.156 120.709 120.570 -0.029 0.000 2.226 49 I HA -0.273 3.879 4.170 -0.031 0.000 0.245 49 I C 2.411 178.386 176.117 -0.236 0.000 1.100 49 I CA 1.734 62.859 61.300 -0.292 0.000 1.374 49 I CB -0.411 37.471 38.000 -0.195 0.000 1.057 49 I HN 0.119 nan 8.210 nan 0.000 0.413 50 K N 1.337 121.673 120.400 -0.106 0.000 2.057 50 K HA -0.252 4.049 4.320 -0.031 0.000 0.207 50 K C 1.992 178.538 176.600 -0.090 0.000 1.049 50 K CA 1.651 57.894 56.287 -0.073 0.000 0.931 50 K CB -0.141 32.344 32.500 -0.025 0.000 0.714 50 K HN 0.126 nan 8.250 nan 0.000 0.440 51 E N 0.195 120.331 120.200 -0.107 0.000 2.153 51 E HA -0.156 4.176 4.350 -0.031 0.000 0.194 51 E C 1.752 178.269 176.600 -0.138 0.000 0.988 51 E CA 0.949 57.292 56.400 -0.095 0.000 0.811 51 E CB -0.381 29.282 29.700 -0.061 0.000 0.746 51 E HN 0.313 nan 8.360 nan 0.000 0.466 52 L N -0.563 120.500 121.223 -0.267 0.000 2.079 52 L HA 0.049 4.371 4.340 -0.031 0.000 0.210 52 L C 1.634 178.462 176.870 -0.071 0.000 1.081 52 L CA 2.270 56.975 54.840 -0.226 0.000 0.752 52 L CB -0.275 41.552 42.059 -0.386 0.000 0.896 52 L HN 0.358 nan 8.230 nan 0.000 0.433 53 G N -2.488 106.270 108.800 -0.071 0.000 2.183 53 G HA2 -0.052 3.890 3.960 -0.031 0.000 0.168 53 G HA3 -0.052 3.890 3.960 -0.031 0.000 0.168 53 G C 0.403 175.304 174.900 0.000 0.000 1.008 53 G CA 0.008 45.101 45.100 -0.012 0.000 0.677 53 G HN 0.792 nan 8.290 nan 0.000 0.498 54 A N 0.242 123.042 122.820 -0.032 0.000 2.462 54 A HA 0.556 4.857 4.320 -0.031 0.000 0.243 54 A C 0.980 178.547 177.584 -0.028 0.000 1.076 54 A CA 0.830 52.863 52.037 -0.007 0.000 0.773 54 A CB 0.335 19.326 19.000 -0.015 0.000 1.010 54 A HN 0.190 nan 8.150 nan 0.000 0.493 55 D N 0.209 120.583 120.400 -0.044 0.000 2.389 55 D HA 0.383 5.005 4.640 -0.031 0.000 0.206 55 D C 0.371 176.590 176.300 -0.134 0.000 1.055 55 D CA 1.339 55.301 54.000 -0.063 0.000 0.856 55 D CB 0.608 41.395 40.800 -0.023 0.000 0.957 55 D HN 0.725 nan 8.370 nan 0.000 0.509 56 A N 0.845 123.526 122.820 -0.232 0.000 2.608 56 A HA 0.614 4.916 4.320 -0.031 0.000 0.292 56 A C -1.318 176.167 177.584 -0.165 0.000 1.066 56 A CA -0.842 50.994 52.037 -0.336 0.000 0.676 56 A CB 1.128 19.573 19.000 -0.924 0.000 1.277 56 A HN 0.104 nan 8.150 nan 0.000 0.413 57 I N -2.402 118.168 120.570 0.001 0.000 2.646 57 I HA 0.888 5.039 4.170 -0.031 0.000 0.299 57 I C -1.044 175.231 176.117 0.265 0.000 1.036 57 I CA -0.762 60.623 61.300 0.143 0.000 1.074 57 I CB 2.041 40.062 38.000 0.034 0.000 1.258 57 I HN 0.803 nan 8.210 nan 0.000 0.430 58 W N 7.859 129.271 121.300 0.186 0.000 2.471 58 W HA 0.706 5.347 4.660 -0.032 0.000 0.318 58 W C -1.949 174.565 176.519 -0.008 0.000 1.034 58 W CA -1.841 55.579 57.345 0.126 0.000 1.224 58 W CB 0.875 30.538 29.460 0.338 0.000 1.335 58 W HN 0.417 nan 8.180 nan 0.000 0.452 59 I N 5.907 126.518 120.570 0.068 0.000 2.336 59 I HA 0.169 4.320 4.170 -0.031 0.000 0.292 59 I C 0.948 177.067 176.117 0.003 0.000 0.991 59 I CA -0.685 60.566 61.300 -0.083 0.000 1.227 59 I CB 1.331 39.326 38.000 -0.008 0.000 1.366 59 I HN 0.304 nan 8.210 nan 0.000 0.466 60 S N 6.851 122.415 115.700 -0.226 0.000 2.580 60 S HA 0.118 4.569 4.470 -0.031 0.000 0.266 60 S C -2.220 172.235 174.600 -0.242 0.000 1.354 60 S CA -0.656 57.456 58.200 -0.147 0.000 1.008 60 S CB 0.122 63.200 63.200 -0.202 0.000 0.898 60 S HN 0.407 nan 8.310 nan 0.000 0.555 61 P HA 0.029 nan 4.420 nan 0.000 0.261 61 P C -0.189 176.856 177.300 -0.424 0.000 1.183 61 P CA 0.345 63.122 63.100 -0.538 0.000 0.761 61 P CB -0.022 31.370 31.700 -0.514 0.000 0.785 62 F N 0.763 120.430 119.950 -0.472 0.000 2.724 62 F HA 0.394 4.903 4.527 -0.031 0.000 0.310 62 F C -0.187 175.603 175.800 -0.018 0.000 1.107 62 F CA -1.264 56.672 58.000 -0.106 0.000 1.218 62 F CB -1.016 37.849 39.000 -0.225 0.000 1.042 62 F HN 0.074 nan 8.300 nan 0.000 0.540 63 Y N 0.778 121.087 120.300 0.014 0.000 2.300 63 Y HA 0.286 4.817 4.550 -0.031 0.000 0.328 63 Y C 0.860 176.789 175.900 0.047 0.000 1.270 63 Y CA -1.169 56.981 58.100 0.084 0.000 1.352 63 Y CB 0.131 38.544 38.460 -0.078 0.000 1.286 63 Y HN -0.084 nan 8.280 nan 0.000 0.536 64 D N 1.203 121.753 120.400 0.249 0.000 2.581 64 D HA 0.100 4.722 4.640 -0.031 0.000 0.238 64 D C -0.624 175.624 176.300 -0.087 0.000 1.145 64 D CA 0.830 54.915 54.000 0.142 0.000 0.866 64 D CB 0.334 41.192 40.800 0.097 0.000 1.151 64 D HN 0.502 nan 8.370 nan 0.000 0.500 65 S N 3.248 118.758 115.700 -0.316 0.000 2.543 65 S HA 0.444 4.895 4.470 -0.031 0.000 0.273 65 S C -2.459 171.845 174.600 -0.493 0.000 1.152 65 S CA -1.133 56.830 58.200 -0.396 0.000 0.910 65 S CB 1.801 64.731 63.200 -0.451 0.000 1.105 65 S HN 0.139 nan 8.310 nan 0.000 0.465 66 P HA 0.041 nan 4.420 nan 0.000 0.230 66 P C -0.019 177.145 177.300 -0.227 0.000 1.158 66 P CA 0.729 63.722 63.100 -0.178 0.000 0.769 66 P CB 0.018 31.678 31.700 -0.067 0.000 0.807 67 Q N -2.406 117.201 119.800 -0.322 0.000 2.465 67 Q HA -0.209 4.112 4.340 -0.031 0.000 0.248 67 Q C 0.449 176.424 176.000 -0.042 0.000 0.819 67 Q CA 1.034 56.688 55.803 -0.249 0.000 1.219 67 Q CB -2.819 25.731 28.738 -0.314 0.000 1.472 67 Q HN 0.320 nan 8.270 nan 0.000 0.630 68 D N 0.628 121.025 120.400 -0.004 0.000 2.178 68 D HA -0.080 4.541 4.640 -0.031 0.000 0.201 68 D C 0.867 177.230 176.300 0.105 0.000 0.980 68 D CA 1.501 55.541 54.000 0.067 0.000 0.842 68 D CB 0.085 40.934 40.800 0.082 0.000 0.948 68 D HN 0.323 nan 8.370 nan 0.000 0.472 69 D N -0.630 119.847 120.400 0.128 0.000 2.891 69 D HA 0.060 4.682 4.640 -0.031 0.000 0.332 69 D C 0.015 176.449 176.300 0.223 0.000 1.369 69 D CA -0.380 53.740 54.000 0.200 0.000 0.827 69 D CB -0.193 40.805 40.800 0.329 0.000 1.141 69 D HN -0.240 nan 8.370 nan 0.000 0.464 70 M N 0.314 119.977 119.600 0.104 0.000 2.206 70 M HA -0.197 4.265 4.480 -0.031 0.000 0.197 70 M C 1.145 177.440 176.300 -0.010 0.000 0.375 70 M CA 1.361 56.686 55.300 0.042 0.000 0.410 70 M CB -1.929 30.769 32.600 0.163 0.000 1.204 70 M HN 0.538 nan 8.290 nan 0.000 0.932 71 G N -1.661 107.069 108.800 -0.117 0.000 2.259 71 G HA2 -0.327 3.615 3.960 -0.031 0.000 0.217 71 G HA3 -0.327 3.615 3.960 -0.031 0.000 0.217 71 G C 0.289 175.065 174.900 -0.207 0.000 1.001 71 G CA 0.171 45.133 45.100 -0.231 0.000 0.627 71 G HN 0.550 nan 8.290 nan 0.000 0.501 72 Y N 2.673 123.011 120.300 0.063 0.000 2.529 72 Y HA 0.234 4.766 4.550 -0.030 0.000 0.290 72 Y C 0.939 176.924 175.900 0.142 0.000 1.177 72 Y CA 0.754 58.927 58.100 0.122 0.000 1.305 72 Y CB 0.425 38.989 38.460 0.173 0.000 1.047 72 Y HN 0.405 nan 8.280 nan 0.000 0.522 73 D N 0.313 120.805 120.400 0.153 0.000 2.477 73 D HA 0.217 4.839 4.640 -0.031 0.000 0.239 73 D C -0.467 175.813 176.300 -0.033 0.000 1.102 73 D CA -0.107 53.956 54.000 0.105 0.000 0.901 73 D CB 0.481 41.333 40.800 0.087 0.000 1.026 73 D HN 0.159 nan 8.370 nan 0.000 0.515 74 I N 1.406 121.926 120.570 -0.084 0.000 2.331 74 I HA 0.281 4.433 4.170 -0.031 0.000 0.292 74 I C 1.244 177.210 176.117 -0.252 0.000 0.998 74 I CA -0.570 60.580 61.300 -0.250 0.000 1.267 74 I CB 1.901 39.597 38.000 -0.508 0.000 1.386 74 I HN 0.471 nan 8.210 nan 0.000 0.476 75 A N 5.106 127.791 122.820 -0.225 0.000 2.147 75 A HA 0.157 4.459 4.320 -0.031 0.000 0.211 75 A C 0.678 177.985 177.584 -0.462 0.000 1.160 75 A CA 0.572 52.471 52.037 -0.230 0.000 0.781 75 A CB -0.016 18.887 19.000 -0.160 0.000 0.842 75 A HN 0.691 nan 8.150 nan 0.000 0.475 76 N N -1.449 117.004 118.700 -0.411 0.000 2.697 76 N HA 0.195 4.916 4.740 -0.031 0.000 0.271 76 N C -0.735 174.632 175.510 -0.239 0.000 1.149 76 N CA -0.431 52.374 53.050 -0.409 0.000 0.939 76 N CB 0.372 38.707 38.487 -0.254 0.000 1.534 76 N HN 0.032 nan 8.380 nan 0.000 0.556 77 Y N 1.364 121.611 120.300 -0.089 0.000 2.497 77 Y HA 0.052 4.583 4.550 -0.031 0.000 0.292 77 Y C 1.271 177.310 175.900 0.231 0.000 1.137 77 Y CA 0.987 59.053 58.100 -0.056 0.000 1.285 77 Y CB 0.393 38.820 38.460 -0.055 0.000 0.991 77 Y HN 0.550 nan 8.280 nan 0.000 0.556 78 E N 0.022 120.280 120.200 0.096 0.000 2.501 78 E HA 0.093 4.425 4.350 -0.031 0.000 0.200 78 E C 0.137 176.667 176.600 -0.118 0.000 1.016 78 E CA -0.047 56.147 56.400 -0.344 0.000 0.921 78 E CB 0.420 29.712 29.700 -0.681 0.000 1.034 78 E HN 0.097 nan 8.360 nan 0.000 0.468 79 K N 1.203 121.706 120.400 0.172 0.000 2.507 79 K HA 0.271 4.572 4.320 -0.031 0.000 0.251 79 K C -0.799 176.009 176.600 0.347 0.000 0.943 79 K CA -0.590 55.809 56.287 0.187 0.000 0.794 79 K CB 1.933 34.471 32.500 0.063 0.000 1.188 79 K HN -0.163 nan 8.250 nan 0.000 0.428 80 V N 3.831 123.953 119.914 0.346 0.000 2.740 80 V HA -0.015 4.086 4.120 -0.031 0.000 0.303 80 V C 0.094 176.365 176.094 0.296 0.000 1.054 80 V CA -0.227 62.301 62.300 0.381 0.000 1.106 80 V CB 0.157 32.125 31.823 0.242 0.000 0.957 80 V HN 0.776 nan 8.190 nan 0.000 0.486 81 W N 8.180 129.546 121.300 0.111 0.000 2.397 81 W HA 0.213 4.855 4.660 -0.030 0.000 0.327 81 W C -1.782 174.660 176.519 -0.127 0.000 1.421 81 W CA -1.960 55.337 57.345 -0.080 0.000 1.288 81 W CB 0.271 29.585 29.460 -0.244 0.000 1.312 81 W HN 0.504 nan 8.180 nan 0.000 0.559 82 P HA -0.230 nan 4.420 nan 0.000 0.216 82 P C 1.629 178.567 177.300 -0.603 0.000 1.150 82 P CA 2.807 65.659 63.100 -0.414 0.000 0.843 82 P CB 0.136 31.616 31.700 -0.367 0.000 0.787 83 T N -2.027 111.802 114.554 -1.208 0.000 2.803 83 T HA -0.187 4.145 4.350 -0.031 0.000 0.269 83 T C 1.473 175.854 174.700 -0.531 0.000 1.052 83 T CA 1.326 62.743 62.100 -1.138 0.000 1.136 83 T CB -0.913 66.676 68.868 -2.132 0.000 0.864 83 T HN 0.294 nan 8.240 nan 0.000 0.467 84 Y N 0.748 120.854 120.300 -0.323 0.000 2.420 84 Y HA 0.313 4.845 4.550 -0.031 0.000 0.292 84 Y C 1.766 177.604 175.900 -0.103 0.000 1.119 84 Y CA -0.265 57.794 58.100 -0.070 0.000 1.229 84 Y CB 0.380 38.903 38.460 0.105 0.000 1.026 84 Y HN 0.405 nan 8.280 nan 0.000 0.554 85 G N -0.203 108.597 108.800 -0.001 0.000 2.340 85 G HA2 0.097 4.039 3.960 -0.031 0.000 0.282 85 G HA3 0.097 4.039 3.960 -0.031 0.000 0.282 85 G C -0.924 173.934 174.900 -0.069 0.000 1.312 85 G CA -0.530 44.538 45.100 -0.053 0.000 0.942 85 G HN 0.053 nan 8.290 nan 0.000 0.495 86 T N -1.773 112.725 114.554 -0.094 0.000 2.936 86 T HA 0.502 4.834 4.350 -0.031 0.000 0.282 86 T C 1.236 175.828 174.700 -0.180 0.000 1.003 86 T CA 0.225 62.260 62.100 -0.108 0.000 1.005 86 T CB 1.534 70.337 68.868 -0.109 0.000 1.097 86 T HN 0.379 nan 8.240 nan 0.000 0.532 87 N N 0.493 119.058 118.700 -0.225 0.000 2.104 87 N HA -0.113 4.609 4.740 -0.031 0.000 0.190 87 N C 1.690 176.598 175.510 -1.004 0.000 1.024 87 N CA 1.431 54.152 53.050 -0.549 0.000 0.853 87 N CB -0.523 37.707 38.487 -0.429 0.000 1.008 87 N HN 0.838 nan 8.380 nan 0.000 0.424 88 E N 1.050 120.940 120.200 -0.517 0.000 2.110 88 E HA -0.144 4.188 4.350 -0.031 0.000 0.193 88 E C 0.939 177.409 176.600 -0.216 0.000 0.988 88 E CA 1.251 57.476 56.400 -0.292 0.000 0.804 88 E CB -0.277 29.385 29.700 -0.063 0.000 0.745 88 E HN 0.255 nan 8.360 nan 0.000 0.458 89 D N -0.325 119.952 120.400 -0.205 0.000 2.123 89 D HA -0.176 4.445 4.640 -0.031 0.000 0.196 89 D C 1.995 178.189 176.300 -0.177 0.000 0.992 89 D CA 1.318 55.230 54.000 -0.147 0.000 0.833 89 D CB -0.765 39.961 40.800 -0.123 0.000 0.954 89 D HN 0.320 nan 8.370 nan 0.000 0.455 90 C N -0.012 119.118 119.300 -0.283 0.000 2.446 90 C HA -0.102 4.339 4.460 -0.031 0.000 0.277 90 C C 2.739 177.671 174.990 -0.097 0.000 1.275 90 C CA 0.278 59.136 59.018 -0.267 0.000 1.727 90 C CB -1.543 26.035 27.740 -0.269 0.000 2.010 90 C HN 0.278 nan 8.230 nan 0.000 0.486 91 F N 1.390 121.310 119.950 -0.050 0.000 2.134 91 F HA -0.070 4.438 4.527 -0.031 0.000 0.299 91 F C 2.684 178.434 175.800 -0.085 0.000 1.097 91 F CA 0.838 58.804 58.000 -0.055 0.000 1.264 91 F CB -0.658 38.336 39.000 -0.010 0.000 1.001 91 F HN 0.288 nan 8.300 nan 0.000 0.479 92 A N 0.381 123.256 122.820 0.092 0.000 1.933 92 A HA -0.192 4.109 4.320 -0.031 0.000 0.218 92 A C 2.037 179.608 177.584 -0.022 0.000 1.175 92 A CA 1.457 53.510 52.037 0.027 0.000 0.628 92 A CB -0.904 18.098 19.000 0.004 0.000 0.814 92 A HN 0.371 nan 8.150 nan 0.000 0.444 93 L N -0.056 121.131 121.223 -0.059 0.000 2.056 93 L HA -0.076 4.245 4.340 -0.031 0.000 0.207 93 L C 2.202 178.991 176.870 -0.135 0.000 1.078 93 L CA 1.662 56.463 54.840 -0.065 0.000 0.749 93 L CB -0.401 41.620 42.059 -0.063 0.000 0.901 93 L HN 0.434 nan 8.230 nan 0.000 0.433 94 I N -0.481 119.898 120.570 -0.319 0.000 2.226 94 I HA -0.297 3.854 4.170 -0.031 0.000 0.245 94 I C 2.529 178.404 176.117 -0.404 0.000 1.100 94 I CA 1.719 62.653 61.300 -0.610 0.000 1.374 94 I CB -0.404 37.190 38.000 -0.677 0.000 1.057 94 I HN 0.428 nan 8.210 nan 0.000 0.413 95 E N 1.450 121.559 120.200 -0.152 0.000 2.077 95 E HA -0.287 4.044 4.350 -0.031 0.000 0.193 95 E C 2.245 178.844 176.600 -0.003 0.000 0.989 95 E CA 1.317 57.704 56.400 -0.022 0.000 0.800 95 E CB 0.033 29.749 29.700 0.026 0.000 0.746 95 E HN 0.305 nan 8.360 nan 0.000 0.452 96 K N -0.301 120.088 120.400 -0.018 0.000 2.057 96 K HA -0.118 4.184 4.320 -0.031 0.000 0.207 96 K C 2.042 178.655 176.600 0.022 0.000 1.049 96 K CA 1.747 58.040 56.287 0.009 0.000 0.931 96 K CB -0.053 32.453 32.500 0.009 0.000 0.714 96 K HN 0.096 nan 8.250 nan 0.000 0.440 97 T N 0.020 114.576 114.554 0.003 0.000 2.652 97 T HA -0.165 4.167 4.350 -0.031 0.000 0.267 97 T C 1.483 176.225 174.700 0.069 0.000 1.039 97 T CA 1.732 63.856 62.100 0.039 0.000 1.153 97 T CB -0.490 68.434 68.868 0.093 0.000 0.863 97 T HN 0.474 nan 8.240 nan 0.000 0.428 98 H N 0.692 119.777 119.070 0.025 0.000 2.352 98 H HA 0.023 4.560 4.556 -0.031 0.000 0.299 98 H C 2.366 177.683 175.328 -0.020 0.000 1.097 98 H CA 0.922 56.962 56.048 -0.013 0.000 1.311 98 H CB 0.087 29.832 29.762 -0.029 0.000 1.377 98 H HN 0.245 nan 8.280 nan 0.000 0.504 99 K N 0.536 121.007 120.400 0.118 0.000 2.365 99 K HA -0.040 4.262 4.320 -0.031 0.000 0.199 99 K C 1.492 178.114 176.600 0.037 0.000 1.045 99 K CA 0.436 56.758 56.287 0.057 0.000 0.962 99 K CB 0.231 32.755 32.500 0.041 0.000 0.759 99 K HN 0.302 nan 8.250 nan 0.000 0.469 100 L N -0.340 120.909 121.223 0.043 0.000 2.591 100 L HA 0.064 4.386 4.340 -0.031 0.000 0.228 100 L C 1.057 177.938 176.870 0.019 0.000 1.133 100 L CA 0.346 55.203 54.840 0.028 0.000 0.880 100 L CB 0.105 42.182 42.059 0.030 0.000 1.033 100 L HN 0.408 nan 8.230 nan 0.000 0.450 101 G N -0.238 108.577 108.800 0.025 0.000 2.141 101 G HA2 -0.264 3.678 3.960 -0.031 0.000 0.231 101 G HA3 -0.264 3.678 3.960 -0.031 0.000 0.231 101 G C 0.187 175.084 174.900 -0.006 0.000 0.984 101 G CA -0.150 44.949 45.100 -0.001 0.000 0.660 101 G HN 0.215 nan 8.290 nan 0.000 0.525 102 M N 0.333 119.951 119.600 0.030 0.000 2.478 102 M HA 0.478 4.939 4.480 -0.031 0.000 0.327 102 M C 0.513 176.856 176.300 0.071 0.000 1.187 102 M CA -0.656 54.653 55.300 0.016 0.000 1.022 102 M CB 1.366 33.978 32.600 0.020 0.000 1.629 102 M HN -0.092 nan 8.290 nan 0.000 0.461 103 K N 1.269 121.652 120.400 -0.029 0.000 2.090 103 K HA 0.507 4.808 4.320 -0.031 0.000 0.249 103 K C -1.376 175.322 176.600 0.164 0.000 0.995 103 K CA -0.289 55.996 56.287 -0.004 0.000 0.914 103 K CB 1.438 33.711 32.500 -0.378 0.000 1.057 103 K HN 0.581 nan 8.250 nan 0.000 0.462 104 F N 2.595 122.607 119.950 0.103 0.000 2.539 104 F HA 0.390 4.899 4.527 -0.030 0.000 0.328 104 F C -0.567 175.376 175.800 0.239 0.000 1.148 104 F CA -1.006 57.073 58.000 0.133 0.000 0.940 104 F CB 0.855 39.842 39.000 -0.023 0.000 1.194 104 F HN 0.421 nan 8.300 nan 0.000 0.438 105 I N 2.798 123.474 120.570 0.176 0.000 2.603 105 I HA 0.689 4.841 4.170 -0.031 0.000 0.300 105 I C -0.865 175.325 176.117 0.122 0.000 1.017 105 I CA -0.432 61.013 61.300 0.241 0.000 1.098 105 I CB 2.152 40.352 38.000 0.334 0.000 1.279 105 I HN 0.512 nan 8.210 nan 0.000 0.437 106 T N 2.108 116.782 114.554 0.200 0.000 2.950 106 T HA 0.249 4.580 4.350 -0.031 0.000 0.288 106 T C -0.890 173.986 174.700 0.294 0.000 1.035 106 T CA -0.417 61.844 62.100 0.268 0.000 1.028 106 T CB 1.358 70.398 68.868 0.288 0.000 1.109 106 T HN 0.747 nan 8.240 nan 0.000 0.514 107 D N 2.611 123.176 120.400 0.276 0.000 2.295 107 D HA 0.255 4.877 4.640 -0.031 0.000 0.248 107 D C -0.860 175.619 176.300 0.298 0.000 1.154 107 D CA -0.345 53.838 54.000 0.305 0.000 0.857 107 D CB 0.912 41.922 40.800 0.350 0.000 1.117 107 D HN 0.253 nan 8.370 nan 0.000 0.468 108 L N 5.487 126.861 121.223 0.252 0.000 2.264 108 L HA 0.280 4.602 4.340 -0.031 0.000 0.287 108 L C -1.066 175.870 176.870 0.110 0.000 1.039 108 L CA -0.528 54.391 54.840 0.133 0.000 0.829 108 L CB 1.244 43.316 42.059 0.023 0.000 1.211 108 L HN 0.094 nan 8.230 nan 0.000 0.427 109 V N 7.582 127.552 119.914 0.092 0.000 2.250 109 V HA 0.277 4.379 4.120 -0.031 0.000 0.268 109 V C 0.656 176.785 176.094 0.058 0.000 1.043 109 V CA -0.065 62.289 62.300 0.089 0.000 0.814 109 V CB 0.530 32.423 31.823 0.117 0.000 1.072 109 V HN 0.780 nan 8.190 nan 0.000 0.451 110 I N -0.303 120.286 120.570 0.032 0.000 4.160 110 I HA 0.335 4.486 4.170 -0.031 0.000 0.325 110 I C 1.371 177.570 176.117 0.136 0.000 1.455 110 I CA 0.077 61.401 61.300 0.039 0.000 1.142 110 I CB 0.213 38.170 38.000 -0.072 0.000 1.262 110 I HN 0.436 nan 8.210 nan 0.000 0.483 111 N N 2.367 121.158 118.700 0.151 0.000 2.309 111 N HA -0.112 4.610 4.740 -0.031 0.000 0.182 111 N C -0.042 175.678 175.510 0.350 0.000 1.018 111 N CA 1.061 54.297 53.050 0.311 0.000 0.876 111 N CB 0.211 38.932 38.487 0.390 0.000 0.972 111 N HN 0.677 nan 8.380 nan 0.000 0.434 112 H N -1.813 117.435 119.070 0.298 0.000 3.042 112 H HA 0.372 4.910 4.556 -0.031 0.000 0.346 112 H C -0.750 174.739 175.328 0.268 0.000 1.294 112 H CA -0.965 55.257 56.048 0.289 0.000 1.141 112 H CB 1.065 30.978 29.762 0.251 0.000 1.872 112 H HN 0.168 nan 8.280 nan 0.000 0.541 113 C N -0.148 119.383 119.300 0.386 0.000 3.028 113 C HA 0.756 5.197 4.460 -0.031 0.000 0.338 113 C C 0.803 175.876 174.990 0.139 0.000 1.366 113 C CA -0.832 58.316 59.018 0.218 0.000 1.610 113 C CB 1.350 29.184 27.740 0.157 0.000 2.063 113 C HN 0.899 nan 8.230 nan 0.000 0.463 114 S N 0.600 116.329 115.700 0.048 0.000 2.572 114 S HA 0.251 4.703 4.470 -0.031 0.000 0.279 114 S C 1.425 175.979 174.600 -0.077 0.000 1.341 114 S CA 0.288 58.483 58.200 -0.007 0.000 1.043 114 S CB 0.584 63.769 63.200 -0.024 0.000 0.887 114 S HN 1.508 nan 8.310 nan 0.000 0.516 115 S N 3.002 118.576 115.700 -0.211 0.000 2.500 115 S HA -0.015 4.436 4.470 -0.031 0.000 0.239 115 S C 0.990 175.648 174.600 0.097 0.000 0.989 115 S CA 0.510 58.542 58.200 -0.280 0.000 0.951 115 S CB -0.233 62.778 63.200 -0.314 0.000 0.759 115 S HN 0.775 nan 8.310 nan 0.000 0.523 116 E N 0.758 120.986 120.200 0.048 0.000 2.478 116 E HA 0.072 4.403 4.350 -0.031 0.000 0.194 116 E C 0.326 176.946 176.600 0.033 0.000 1.045 116 E CA 0.050 56.478 56.400 0.047 0.000 0.868 116 E CB -0.319 29.381 29.700 0.000 0.000 0.885 116 E HN 0.660 nan 8.360 nan 0.000 0.505 117 H N 2.086 121.142 119.070 -0.024 0.000 2.897 117 H HA -0.015 4.523 4.556 -0.031 0.000 0.347 117 H C 1.115 176.448 175.328 0.009 0.000 1.068 117 H CA 0.479 56.479 56.048 -0.081 0.000 1.426 117 H CB 0.976 30.673 29.762 -0.109 0.000 1.410 117 H HN -0.060 nan 8.280 nan 0.000 0.597 118 E N 3.732 123.886 120.200 -0.077 0.000 2.171 118 E HA -0.209 4.123 4.350 -0.031 0.000 0.197 118 E C 1.979 178.801 176.600 0.370 0.000 0.997 118 E CA 0.824 57.282 56.400 0.098 0.000 0.810 118 E CB -0.073 29.619 29.700 -0.014 0.000 0.738 118 E HN 0.697 nan 8.360 nan 0.000 0.467 119 W N 0.013 121.645 121.300 0.553 0.000 2.358 119 W HA -0.132 4.510 4.660 -0.031 0.000 0.303 119 W C 2.217 178.952 176.519 0.361 0.000 1.208 119 W CA 0.295 57.856 57.345 0.360 0.000 1.274 119 W CB -1.389 28.333 29.460 0.436 0.000 1.138 119 W HN 0.073 nan 8.180 nan 0.000 0.515 120 F N 1.291 121.467 119.950 0.378 0.000 2.234 120 F HA -0.053 4.456 4.527 -0.030 0.000 0.296 120 F C 2.196 177.969 175.800 -0.045 0.000 1.089 120 F CA 1.496 59.426 58.000 -0.116 0.000 1.343 120 F CB -0.332 38.397 39.000 -0.452 0.000 1.040 120 F HN -0.267 nan 8.300 nan 0.000 0.498 121 K N 0.093 120.538 120.400 0.076 0.000 2.074 121 K HA -0.268 4.034 4.320 -0.031 0.000 0.209 121 K C 2.088 178.620 176.600 -0.112 0.000 1.048 121 K CA 1.959 58.226 56.287 -0.034 0.000 0.926 121 K CB -0.353 32.161 32.500 0.024 0.000 0.713 121 K HN 0.407 nan 8.250 nan 0.000 0.444 122 E N 0.589 120.757 120.200 -0.054 0.000 2.028 122 E HA -0.170 4.161 4.350 -0.031 0.000 0.191 122 E C 2.155 178.646 176.600 -0.182 0.000 0.988 122 E CA 1.116 57.453 56.400 -0.104 0.000 0.799 122 E CB -0.012 29.639 29.700 -0.081 0.000 0.755 122 E HN 0.109 nan 8.360 nan 0.000 0.447 123 S N 0.558 116.165 115.700 -0.155 0.000 2.374 123 S HA -0.234 4.218 4.470 -0.031 0.000 0.227 123 S C 2.053 176.420 174.600 -0.389 0.000 1.037 123 S CA 1.921 60.036 58.200 -0.142 0.000 1.024 123 S CB -0.404 62.909 63.200 0.188 0.000 0.861 123 S HN 0.428 nan 8.310 nan 0.000 0.456 124 R N 0.709 120.873 120.500 -0.560 0.000 2.276 124 R HA 0.107 4.428 4.340 -0.031 0.000 0.203 124 R C 2.064 178.092 176.300 -0.453 0.000 1.017 124 R CA 1.287 57.016 56.100 -0.618 0.000 1.010 124 R CB -0.598 29.332 30.300 -0.616 0.000 0.900 124 R HN 0.499 nan 8.270 nan 0.000 0.469 125 S N -0.001 115.496 115.700 -0.338 0.000 2.453 125 S HA -0.059 4.393 4.470 -0.031 0.000 0.231 125 S C 0.815 175.271 174.600 -0.240 0.000 1.005 125 S CA 0.306 58.364 58.200 -0.237 0.000 0.949 125 S CB -0.150 62.945 63.200 -0.174 0.000 0.774 125 S HN 0.559 nan 8.310 nan 0.000 0.510 126 S N -0.699 114.820 115.700 -0.300 0.000 2.636 126 S HA 0.469 4.921 4.470 -0.031 0.000 0.266 126 S C -0.486 173.913 174.600 -0.335 0.000 1.147 126 S CA -1.049 56.991 58.200 -0.266 0.000 0.815 126 S CB 0.978 64.067 63.200 -0.185 0.000 1.119 126 S HN 0.073 nan 8.310 nan 0.000 0.470 127 K N 0.408 120.648 120.400 -0.266 0.000 2.426 127 K HA 0.119 4.421 4.320 -0.031 0.000 0.193 127 K C 1.108 177.604 176.600 -0.172 0.000 1.028 127 K CA 1.086 57.221 56.287 -0.253 0.000 1.047 127 K CB 0.003 32.396 32.500 -0.179 0.000 0.821 127 K HN 0.824 nan 8.250 nan 0.000 0.513 128 T N -1.773 112.690 114.554 -0.152 0.000 3.003 128 T HA 0.018 4.349 4.350 -0.031 0.000 0.261 128 T C 0.517 175.152 174.700 -0.109 0.000 1.003 128 T CA -0.687 61.349 62.100 -0.107 0.000 0.917 128 T CB -0.258 68.559 68.868 -0.085 0.000 1.084 128 T HN 0.097 nan 8.240 nan 0.000 0.522 129 N N 2.214 120.829 118.700 -0.142 0.000 2.444 129 N HA 0.108 4.830 4.740 -0.031 0.000 0.255 129 N C -2.121 173.299 175.510 -0.150 0.000 1.255 129 N CA -1.152 51.811 53.050 -0.145 0.000 0.933 129 N CB 1.043 39.428 38.487 -0.171 0.000 1.143 129 N HN -0.086 nan 8.380 nan 0.000 0.453 130 P HA -0.077 nan 4.420 nan 0.000 0.221 130 P C 0.413 177.531 177.300 -0.303 0.000 1.145 130 P CA 1.533 64.527 63.100 -0.177 0.000 0.795 130 P CB 0.180 31.773 31.700 -0.178 0.000 0.775 131 K N -1.308 118.830 120.400 -0.436 0.000 2.397 131 K HA 0.149 4.451 4.320 -0.031 0.000 0.202 131 K C 1.718 178.230 176.600 -0.147 0.000 1.022 131 K CA -0.231 55.625 56.287 -0.718 0.000 1.141 131 K CB 0.205 32.143 32.500 -0.936 0.000 0.857 131 K HN -0.157 nan 8.250 nan 0.000 0.514 132 R N 1.953 122.416 120.500 -0.062 0.000 2.083 132 R HA -0.131 4.191 4.340 -0.031 0.000 0.237 132 R C 0.718 177.206 176.300 0.313 0.000 1.137 132 R CA 1.782 57.908 56.100 0.045 0.000 0.951 132 R CB -0.150 30.100 30.300 -0.084 0.000 0.851 132 R HN 0.053 nan 8.270 nan 0.000 0.434 133 D N -1.072 119.477 120.400 0.248 0.000 2.370 133 D HA -0.017 4.605 4.640 -0.031 0.000 0.230 133 D C 0.283 176.710 176.300 0.212 0.000 1.143 133 D CA 0.126 54.273 54.000 0.245 0.000 0.834 133 D CB -0.210 40.672 40.800 0.137 0.000 0.944 133 D HN 0.298 nan 8.370 nan 0.000 0.504 134 W N -0.041 121.192 121.300 -0.112 0.000 3.047 134 W HA 0.156 4.798 4.660 -0.030 0.000 0.250 134 W C 0.304 176.344 176.519 -0.799 0.000 1.314 134 W CA -0.148 56.912 57.345 -0.476 0.000 1.540 134 W CB -0.309 28.838 29.460 -0.521 0.000 1.127 134 W HN -0.149 nan 8.180 nan 0.000 0.679 135 F N -2.114 117.954 119.950 0.196 0.000 2.691 135 F HA 0.455 4.963 4.527 -0.031 0.000 0.334 135 F C -0.708 175.045 175.800 -0.077 0.000 1.107 135 F CA -1.790 56.261 58.000 0.086 0.000 0.991 135 F CB 0.522 39.677 39.000 0.258 0.000 1.400 135 F HN -0.546 nan 8.300 nan 0.000 0.503 136 F N 0.941 121.040 119.950 0.247 0.000 2.334 136 F HA 0.326 4.835 4.527 -0.030 0.000 0.367 136 F C -1.104 174.834 175.800 0.231 0.000 1.115 136 F CA -0.729 57.420 58.000 0.248 0.000 1.116 136 F CB 0.444 39.562 39.000 0.196 0.000 1.230 136 F HN 0.176 nan 8.300 nan 0.000 0.484 137 W N 4.362 126.001 121.300 0.564 0.000 2.529 137 W HA 0.712 5.354 4.660 -0.030 0.000 0.321 137 W C -0.173 176.579 176.519 0.389 0.000 1.047 137 W CA -0.752 56.887 57.345 0.490 0.000 1.216 137 W CB 1.326 30.973 29.460 0.311 0.000 1.357 137 W HN 0.133 nan 8.180 nan 0.000 0.489 138 R N 3.059 123.905 120.500 0.576 0.000 2.651 138 R HA 0.433 4.754 4.340 -0.031 0.000 0.278 138 R C -2.683 173.771 176.300 0.257 0.000 1.010 138 R CA -2.190 54.077 56.100 0.277 0.000 0.896 138 R CB 1.555 31.851 30.300 -0.007 0.000 1.211 138 R HN 0.186 nan 8.270 nan 0.000 0.456 139 P HA 0.217 nan 4.420 nan 0.000 0.272 139 P C -2.466 174.945 177.300 0.185 0.000 1.240 139 P CA -1.403 61.813 63.100 0.194 0.000 0.791 139 P CB -0.329 31.443 31.700 0.121 0.000 0.978 140 P HA 0.083 nan 4.420 nan 0.000 0.269 140 P C 0.250 177.497 177.300 -0.087 0.000 1.215 140 P CA 0.108 63.286 63.100 0.130 0.000 0.780 140 P CB 0.199 31.818 31.700 -0.136 0.000 0.898 141 K N 2.226 122.518 120.400 -0.180 0.000 3.216 141 K HA 0.274 4.575 4.320 -0.031 0.000 0.277 141 K C 0.655 177.168 176.600 -0.145 0.000 1.246 141 K CA 0.180 56.369 56.287 -0.163 0.000 1.227 141 K CB -1.284 31.096 32.500 -0.199 0.000 1.487 141 K HN 0.772 nan 8.250 nan 0.000 0.341 142 G N 0.744 109.447 108.800 -0.161 0.000 2.642 142 G HA2 -0.305 3.637 3.960 -0.031 0.000 0.231 142 G HA3 -0.305 3.637 3.960 -0.031 0.000 0.231 142 G C -1.221 173.452 174.900 -0.378 0.000 1.338 142 G CA -0.488 44.538 45.100 -0.122 0.000 0.883 142 G HN 0.370 nan 8.290 nan 0.000 0.570 143 Y N 0.934 121.228 120.300 -0.010 0.000 2.512 143 Y HA 0.538 5.070 4.550 -0.030 0.000 0.348 143 Y C 0.527 176.415 175.900 -0.019 0.000 0.990 143 Y CA -0.172 57.916 58.100 -0.021 0.000 1.033 143 Y CB 1.866 40.308 38.460 -0.030 0.000 1.259 143 Y HN 0.950 nan 8.280 nan 0.000 0.461 144 D N 0.338 120.809 120.400 0.118 0.000 2.447 144 D HA 0.352 4.973 4.640 -0.031 0.000 0.265 144 D C 0.995 177.331 176.300 0.060 0.000 1.250 144 D CA -0.228 53.807 54.000 0.059 0.000 1.046 144 D CB 0.551 41.369 40.800 0.030 0.000 1.095 144 D HN 0.564 nan 8.370 nan 0.000 0.555 145 A N -0.710 122.128 122.820 0.029 0.000 2.121 145 A HA -0.121 4.181 4.320 -0.031 0.000 0.218 145 A C 1.624 179.220 177.584 0.019 0.000 1.154 145 A CA 1.181 53.230 52.037 0.020 0.000 0.679 145 A CB -0.675 18.329 19.000 0.006 0.000 0.795 145 A HN 0.542 nan 8.150 nan 0.000 0.458 146 E N -1.710 118.506 120.200 0.026 0.000 2.474 146 E HA 0.317 4.648 4.350 -0.031 0.000 0.194 146 E C 1.208 177.826 176.600 0.030 0.000 1.041 146 E CA 0.736 57.150 56.400 0.024 0.000 0.874 146 E CB 0.136 29.851 29.700 0.025 0.000 0.914 146 E HN 0.688 nan 8.360 nan 0.000 0.498 147 G N 0.839 109.670 108.800 0.052 0.000 2.159 147 G HA2 -0.292 3.650 3.960 -0.031 0.000 0.227 147 G HA3 -0.292 3.650 3.960 -0.031 0.000 0.227 147 G C 0.034 175.016 174.900 0.137 0.000 0.986 147 G CA -0.102 45.032 45.100 0.056 0.000 0.651 147 G HN 0.180 nan 8.290 nan 0.000 0.523 148 K N 1.777 122.251 120.400 0.124 0.000 2.205 148 K HA 0.439 4.741 4.320 -0.031 0.000 0.279 148 K C -2.174 174.473 176.600 0.079 0.000 1.027 148 K CA -1.705 54.636 56.287 0.091 0.000 0.932 148 K CB 1.474 34.007 32.500 0.055 0.000 1.032 148 K HN 0.091 nan 8.250 nan 0.000 0.466 149 P HA 0.061 nan 4.420 nan 0.000 0.271 149 P C -0.494 176.772 177.300 -0.057 0.000 1.218 149 P CA 0.185 63.045 63.100 -0.400 0.000 0.780 149 P CB 0.567 31.771 31.700 -0.827 0.000 0.901 150 I N 4.841 125.323 120.570 -0.147 0.000 2.331 150 I HA 0.243 4.395 4.170 -0.031 0.000 0.292 150 I C -1.721 174.178 176.117 -0.363 0.000 0.998 150 I CA -2.761 58.458 61.300 -0.135 0.000 1.267 150 I CB 1.518 39.433 38.000 -0.142 0.000 1.386 150 I HN 0.182 nan 8.210 nan 0.000 0.476 151 P HA 0.120 nan 4.420 nan 0.000 0.270 151 P C -2.343 174.359 177.300 -0.995 0.000 1.223 151 P CA -1.291 60.951 63.100 -1.430 0.000 0.785 151 P CB 0.062 31.163 31.700 -1.000 0.000 0.923 152 P HA -0.129 nan 4.420 nan 0.000 0.219 152 P C 0.249 177.150 177.300 -0.665 0.000 1.146 152 P CA 1.726 64.256 63.100 -0.950 0.000 0.808 152 P CB -0.009 30.884 31.700 -1.346 0.000 0.779 153 N N -2.591 115.716 118.700 -0.654 0.000 3.243 153 N HA 0.073 4.795 4.740 -0.031 0.000 0.280 153 N C -0.290 175.193 175.510 -0.045 0.000 1.545 153 N CA -0.833 52.018 53.050 -0.331 0.000 0.854 153 N CB -0.629 37.550 38.487 -0.514 0.000 1.612 153 N HN -0.295 nan 8.380 nan 0.000 0.577 154 N N -1.330 117.448 118.700 0.130 0.000 2.313 154 N HA 0.081 4.802 4.740 -0.031 0.000 0.207 154 N C -0.964 174.922 175.510 0.627 0.000 1.141 154 N CA -0.406 52.886 53.050 0.403 0.000 0.830 154 N CB -0.289 38.339 38.487 0.235 0.000 1.008 154 N HN 0.424 nan 8.380 nan 0.000 0.481 155 W N 1.673 123.148 121.300 0.291 0.000 2.181 155 W HA 0.266 4.908 4.660 -0.029 0.000 0.335 155 W C 0.997 177.547 176.519 0.052 0.000 1.310 155 W CA -0.966 56.467 57.345 0.148 0.000 1.226 155 W CB 0.214 29.715 29.460 0.067 0.000 1.155 155 W HN -0.064 nan 8.180 nan 0.000 0.565 156 K N 2.079 122.600 120.400 0.201 0.000 2.172 156 K HA 0.272 4.573 4.320 -0.031 0.000 0.276 156 K C 0.384 176.901 176.600 -0.138 0.000 1.013 156 K CA -0.379 55.921 56.287 0.022 0.000 0.913 156 K CB 1.132 33.660 32.500 0.046 0.000 1.055 156 K HN 0.383 nan 8.250 nan 0.000 0.461 157 S N 2.894 118.480 115.700 -0.190 0.000 2.572 157 S HA -0.004 4.447 4.470 -0.031 0.000 0.279 157 S C 0.936 175.413 174.600 -0.205 0.000 1.341 157 S CA -0.053 58.010 58.200 -0.228 0.000 1.043 157 S CB 0.270 63.360 63.200 -0.184 0.000 0.887 157 S HN 0.598 nan 8.310 nan 0.000 0.516 158 Y N 2.683 122.668 120.300 -0.524 0.000 2.384 158 Y HA -0.071 4.461 4.550 -0.031 0.000 0.289 158 Y C 1.124 177.042 175.900 0.029 0.000 1.152 158 Y CA 1.412 59.286 58.100 -0.376 0.000 1.258 158 Y CB -0.165 37.840 38.460 -0.757 0.000 0.979 158 Y HN 0.675 nan 8.280 nan 0.000 0.549 159 F N -0.690 119.372 119.950 0.187 0.000 2.664 159 F HA 0.492 5.000 4.527 -0.032 0.000 0.303 159 F C 1.182 177.068 175.800 0.143 0.000 1.092 159 F CA -0.142 57.984 58.000 0.210 0.000 1.305 159 F CB -0.135 38.983 39.000 0.198 0.000 1.054 159 F HN -0.085 nan 8.300 nan 0.000 0.565 160 G N -0.445 108.486 108.800 0.217 0.000 2.650 160 G HA2 0.452 4.394 3.960 -0.031 0.000 0.686 160 G HA3 0.452 4.394 3.960 -0.031 0.000 0.686 160 G C 0.057 174.962 174.900 0.007 0.000 1.205 160 G CA -0.459 44.703 45.100 0.104 0.000 0.781 160 G HN 1.075 nan 8.290 nan 0.000 0.648 161 G N -0.515 108.269 108.800 -0.026 0.000 2.698 161 G HA2 0.260 4.201 3.960 -0.031 0.000 0.233 161 G HA3 0.260 4.201 3.960 -0.031 0.000 0.233 161 G C 0.714 175.170 174.900 -0.741 0.000 1.352 161 G CA 0.887 45.840 45.100 -0.245 0.000 0.879 161 G HN 2.434 nan 8.290 nan 0.000 0.567 162 S N -0.333 114.628 115.700 -1.231 0.000 2.572 162 S HA 0.517 4.968 4.470 -0.031 0.000 0.279 162 S C 1.450 175.743 174.600 -0.512 0.000 1.341 162 S CA 0.839 58.274 58.200 -1.276 0.000 1.043 162 S CB 0.895 63.295 63.200 -1.333 0.000 0.887 162 S HN 2.175 nan 8.310 nan 0.000 0.516 163 A N 4.283 126.905 122.820 -0.330 0.000 2.327 163 A HA 0.327 4.629 4.320 -0.031 0.000 0.228 163 A C -0.455 176.846 177.584 -0.472 0.000 1.275 163 A CA -0.503 51.346 52.037 -0.313 0.000 0.875 163 A CB -0.365 18.503 19.000 -0.220 0.000 0.925 163 A HN 0.758 nan 8.150 nan 0.000 0.493 164 W N -2.160 118.976 121.300 -0.273 0.000 2.950 164 W HA 0.574 5.216 4.660 -0.031 0.000 0.340 164 W C -0.328 176.115 176.519 -0.127 0.000 1.139 164 W CA -0.331 56.889 57.345 -0.208 0.000 1.188 164 W CB 1.558 30.845 29.460 -0.289 0.000 1.426 164 W HN -0.126 nan 8.180 nan 0.000 0.531 165 T N 2.577 117.144 114.554 0.022 0.000 2.848 165 T HA 0.354 4.685 4.350 -0.031 0.000 0.285 165 T C -1.376 173.347 174.700 0.038 0.000 0.995 165 T CA -0.548 61.501 62.100 -0.085 0.000 0.970 165 T CB 0.837 69.402 68.868 -0.506 0.000 0.976 165 T HN 0.154 nan 8.240 nan 0.000 0.441 166 F N 3.043 122.933 119.950 -0.100 0.000 2.427 166 F HA 0.404 4.913 4.527 -0.031 0.000 0.352 166 F C 0.343 176.126 175.800 -0.029 0.000 1.100 166 F CA -1.089 56.650 58.000 -0.434 0.000 1.191 166 F CB 0.671 39.272 39.000 -0.666 0.000 1.128 166 F HN 0.468 nan 8.300 nan 0.000 0.533 167 D N 4.785 124.875 120.400 -0.517 0.000 2.329 167 D HA 0.157 4.779 4.640 -0.031 0.000 0.232 167 D C 0.737 176.652 176.300 -0.643 0.000 1.088 167 D CA -0.189 53.676 54.000 -0.224 0.000 0.835 167 D CB 0.884 41.816 40.800 0.220 0.000 1.078 167 D HN 0.484 nan 8.370 nan 0.000 0.495 168 E N 3.111 123.141 120.200 -0.284 0.000 2.077 168 E HA -0.199 4.133 4.350 -0.031 0.000 0.193 168 E C 1.436 177.956 176.600 -0.133 0.000 0.989 168 E CA 0.825 57.141 56.400 -0.141 0.000 0.800 168 E CB 0.056 29.788 29.700 0.053 0.000 0.746 168 E HN 0.577 nan 8.360 nan 0.000 0.452 169 K N 0.409 120.737 120.400 -0.119 0.000 2.002 169 K HA -0.120 4.182 4.320 -0.031 0.000 0.209 169 K C 1.982 178.493 176.600 -0.150 0.000 1.048 169 K CA 1.992 58.214 56.287 -0.109 0.000 0.930 169 K CB -0.045 32.392 32.500 -0.105 0.000 0.714 169 K HN 0.192 nan 8.250 nan 0.000 0.438 170 T N -1.947 112.472 114.554 -0.225 0.000 3.086 170 T HA 0.085 4.416 4.350 -0.031 0.000 0.250 170 T C 0.113 174.692 174.700 -0.202 0.000 1.074 170 T CA -0.250 61.703 62.100 -0.246 0.000 0.988 170 T CB 0.389 69.015 68.868 -0.404 0.000 0.988 170 T HN 0.227 nan 8.240 nan 0.000 0.530 171 Q N 0.445 120.079 119.800 -0.276 0.000 2.494 171 Q HA -0.140 4.182 4.340 -0.031 0.000 0.272 171 Q C -0.626 175.304 176.000 -0.117 0.000 1.145 171 Q CA 1.041 56.728 55.803 -0.194 0.000 0.943 171 Q CB -1.948 26.839 28.738 0.081 0.000 1.338 171 Q HN 0.804 nan 8.270 nan 0.000 0.492 172 E N -0.929 119.112 120.200 -0.265 0.000 2.369 172 E HA 0.597 4.929 4.350 -0.031 0.000 0.270 172 E C -0.648 176.044 176.600 0.154 0.000 0.909 172 E CA -0.793 55.676 56.400 0.116 0.000 0.775 172 E CB 1.142 31.033 29.700 0.318 0.000 1.270 172 E HN -0.033 nan 8.360 nan 0.000 0.445 173 F N 1.343 121.530 119.950 0.396 0.000 2.375 173 F HA 0.281 4.790 4.527 -0.030 0.000 0.333 173 F C 0.010 176.116 175.800 0.510 0.000 1.104 173 F CA -0.448 57.788 58.000 0.393 0.000 1.149 173 F CB 0.611 39.741 39.000 0.218 0.000 1.190 173 F HN 0.349 nan 8.300 nan 0.000 0.533 174 Y N 1.354 121.911 120.300 0.429 0.000 2.468 174 Y HA 0.690 5.221 4.550 -0.031 0.000 0.342 174 Y C -1.110 174.850 175.900 0.101 0.000 1.021 174 Y CA -1.986 56.113 58.100 -0.002 0.000 1.079 174 Y CB 0.748 38.732 38.460 -0.792 0.000 1.226 174 Y HN 0.468 nan 8.280 nan 0.000 0.460 175 L N 4.434 125.584 121.223 -0.122 0.000 2.367 175 L HA 0.503 4.825 4.340 -0.031 0.000 0.275 175 L C -0.906 175.828 176.870 -0.227 0.000 1.129 175 L CA -0.446 53.945 54.840 -0.749 0.000 0.839 175 L CB 0.280 41.807 42.059 -0.888 0.000 1.133 175 L HN 0.868 nan 8.230 nan 0.000 0.453 176 R N 4.350 124.653 120.500 -0.328 0.000 2.713 176 R HA 0.311 4.632 4.340 -0.031 0.000 0.282 176 R C -0.095 176.056 176.300 -0.248 0.000 1.472 176 R CA -0.497 55.515 56.100 -0.147 0.000 1.060 176 R CB -0.549 29.728 30.300 -0.038 0.000 1.237 176 R HN 0.656 nan 8.270 nan 0.000 0.484 177 L N 0.925 121.993 121.223 -0.258 0.000 2.191 177 L HA -0.002 4.320 4.340 -0.031 0.000 0.212 177 L C 0.440 176.846 176.870 -0.773 0.000 1.103 177 L CA 1.555 56.134 54.840 -0.434 0.000 0.769 177 L CB -0.315 41.487 42.059 -0.429 0.000 0.908 177 L HN 0.411 nan 8.230 nan 0.000 0.438 178 F N -0.955 118.757 119.950 -0.397 0.000 2.637 178 F HA 0.168 4.676 4.527 -0.032 0.000 0.187 178 F C 1.444 177.060 175.800 -0.308 0.000 1.055 178 F CA -0.827 56.787 58.000 -0.643 0.000 0.977 178 F CB -0.519 38.029 39.000 -0.754 0.000 2.212 178 F HN -0.064 nan 8.300 nan 0.000 0.645 179 C N 0.184 119.607 119.300 0.204 0.000 2.553 179 C HA 0.349 4.791 4.460 -0.031 0.000 0.345 179 C C 2.035 177.109 174.990 0.140 0.000 1.369 179 C CA -0.211 58.987 59.018 0.301 0.000 2.447 179 C CB 0.511 28.507 27.740 0.426 0.000 2.358 179 C HN 0.811 nan 8.230 nan 0.000 0.676 180 S N 0.115 115.893 115.700 0.131 0.000 2.440 180 S HA -0.149 4.303 4.470 -0.031 0.000 0.238 180 S C 1.124 175.821 174.600 0.162 0.000 1.010 180 S CA 1.663 59.924 58.200 0.100 0.000 0.972 180 S CB -1.230 62.031 63.200 0.101 0.000 0.774 180 S HN 1.282 nan 8.310 nan 0.000 0.501 181 T N -1.721 112.910 114.554 0.128 0.000 3.214 181 T HA 0.382 4.713 4.350 -0.031 0.000 0.264 181 T C 0.145 174.851 174.700 0.011 0.000 1.012 181 T CA -0.574 61.566 62.100 0.067 0.000 0.901 181 T CB -0.141 68.768 68.868 0.069 0.000 1.070 181 T HN 0.418 nan 8.240 nan 0.000 0.561 182 Q N 2.771 122.596 119.800 0.042 0.000 2.851 182 Q HA 0.279 4.601 4.340 -0.031 0.000 0.331 182 Q C -2.701 173.328 176.000 0.048 0.000 0.979 182 Q CA -2.252 53.579 55.803 0.046 0.000 0.955 182 Q CB 1.259 29.998 28.738 0.002 0.000 1.298 182 Q HN 0.378 nan 8.270 nan 0.000 0.432 183 P HA -0.055 nan 4.420 nan 0.000 0.264 183 P C -0.642 176.858 177.300 0.334 0.000 1.193 183 P CA 0.077 63.159 63.100 -0.030 0.000 0.763 183 P CB 0.784 31.965 31.700 -0.865 0.000 0.810 184 D N 2.373 123.008 120.400 0.392 0.000 2.425 184 D HA 0.134 4.756 4.640 -0.031 0.000 0.247 184 D C 0.400 177.053 176.300 0.589 0.000 1.147 184 D CA 0.292 54.595 54.000 0.504 0.000 0.879 184 D CB 0.077 41.118 40.800 0.402 0.000 1.179 184 D HN 0.253 nan 8.370 nan 0.000 0.456 185 L N 2.683 124.150 121.223 0.408 0.000 2.397 185 L HA 0.141 4.463 4.340 -0.031 0.000 0.271 185 L C 0.727 177.640 176.870 0.073 0.000 1.148 185 L CA -0.383 54.460 54.840 0.004 0.000 0.825 185 L CB 0.391 42.396 42.059 -0.089 0.000 1.117 185 L HN 0.332 nan 8.230 nan 0.000 0.456 186 N N 1.883 120.347 118.700 -0.392 0.000 2.521 186 N HA 0.041 4.762 4.740 -0.031 0.000 0.236 186 N C 0.174 175.448 175.510 -0.394 0.000 1.067 186 N CA -0.207 52.527 53.050 -0.526 0.000 0.939 186 N CB 0.344 38.323 38.487 -0.847 0.000 1.201 186 N HN 0.410 nan 8.380 nan 0.000 0.511 187 W N 1.476 122.546 121.300 -0.382 0.000 2.611 187 W HA 0.053 4.695 4.660 -0.029 0.000 0.251 187 W C 1.471 177.712 176.519 -0.463 0.000 1.265 187 W CA 0.015 56.982 57.345 -0.629 0.000 1.295 187 W CB 0.265 29.199 29.460 -0.877 0.000 1.129 187 W HN 0.539 nan 8.180 nan 0.000 0.630 188 E N -0.295 119.911 120.200 0.010 0.000 2.268 188 E HA -0.115 4.217 4.350 -0.031 0.000 0.195 188 E C 0.630 177.167 176.600 -0.104 0.000 0.995 188 E CA 0.651 57.097 56.400 0.076 0.000 0.836 188 E CB -0.579 29.196 29.700 0.125 0.000 0.763 188 E HN 0.197 nan 8.360 nan 0.000 0.491 189 N N 1.758 120.279 118.700 -0.297 0.000 2.406 189 N HA -0.047 4.675 4.740 -0.031 0.000 0.251 189 N C 0.705 175.893 175.510 -0.535 0.000 1.069 189 N CA 0.168 52.988 53.050 -0.383 0.000 0.947 189 N CB 1.217 39.419 38.487 -0.475 0.000 1.111 189 N HN 0.050 nan 8.380 nan 0.000 0.497 190 E N 2.760 122.737 120.200 -0.371 0.000 2.150 190 E HA -0.168 4.164 4.350 -0.031 0.000 0.193 190 E C 0.214 176.495 176.600 -0.533 0.000 0.985 190 E CA 1.086 57.253 56.400 -0.388 0.000 0.814 190 E CB 0.340 29.919 29.700 -0.201 0.000 0.752 190 E HN 0.580 nan 8.360 nan 0.000 0.466 191 D N 0.233 120.331 120.400 -0.505 0.000 2.117 191 D HA -0.171 4.451 4.640 -0.031 0.000 0.197 191 D C 2.008 177.642 176.300 -1.109 0.000 0.987 191 D CA 0.863 54.546 54.000 -0.529 0.000 0.829 191 D CB -0.649 40.039 40.800 -0.187 0.000 0.961 191 D HN 0.264 nan 8.370 nan 0.000 0.460 192 C N 1.465 119.746 119.300 -1.698 0.000 2.432 192 C HA -0.102 4.339 4.460 -0.031 0.000 0.277 192 C C 2.705 176.663 174.990 -1.721 0.000 1.249 192 C CA 0.680 58.281 59.018 -2.362 0.000 1.725 192 C CB -0.824 25.653 27.740 -2.106 0.000 2.028 192 C HN 0.267 nan 8.230 nan 0.000 0.477 193 R N 0.374 119.977 120.500 -1.495 0.000 2.083 193 R HA -0.113 4.208 4.340 -0.031 0.000 0.237 193 R C 2.269 177.561 176.300 -1.680 0.000 1.137 193 R CA 1.421 56.484 56.100 -1.730 0.000 0.951 193 R CB -0.350 29.106 30.300 -1.406 0.000 0.851 193 R HN 0.492 nan 8.270 nan 0.000 0.434 194 K N 0.537 120.272 120.400 -1.108 0.000 2.097 194 K HA -0.039 4.262 4.320 -0.031 0.000 0.206 194 K C 2.025 178.250 176.600 -0.625 0.000 1.049 194 K CA 1.414 57.261 56.287 -0.733 0.000 0.933 194 K CB -0.468 31.800 32.500 -0.386 0.000 0.717 194 K HN 0.177 nan 8.250 nan 0.000 0.442 195 A N 1.259 123.652 122.820 -0.711 0.000 1.930 195 A HA -0.088 4.214 4.320 -0.031 0.000 0.217 195 A C 2.321 179.676 177.584 -0.382 0.000 1.175 195 A CA 1.068 52.819 52.037 -0.477 0.000 0.627 195 A CB -0.537 18.076 19.000 -0.646 0.000 0.815 195 A HN 0.185 nan 8.150 nan 0.000 0.443 196 I N -1.375 118.747 120.570 -0.746 0.000 2.127 196 I HA -0.295 3.856 4.170 -0.031 0.000 0.241 196 I C 2.396 178.240 176.117 -0.456 0.000 1.075 196 I CA 1.451 62.409 61.300 -0.571 0.000 1.334 196 I CB -0.487 36.923 38.000 -0.983 0.000 1.040 196 I HN 0.381 nan 8.210 nan 0.000 0.405 197 Y N 0.758 120.646 120.300 -0.686 0.000 2.128 197 Y HA -0.281 4.251 4.550 -0.031 0.000 0.284 197 Y C 2.593 178.133 175.900 -0.599 0.000 1.154 197 Y CA 1.447 58.991 58.100 -0.926 0.000 1.149 197 Y CB -1.155 36.309 38.460 -1.660 0.000 0.976 197 Y HN 0.221 nan 8.280 nan 0.000 0.505 198 E N -0.148 119.955 120.200 -0.162 0.000 2.077 198 E HA -0.159 4.173 4.350 -0.031 0.000 0.193 198 E C 2.549 179.271 176.600 0.203 0.000 0.989 198 E CA 1.728 58.206 56.400 0.130 0.000 0.800 198 E CB -0.340 29.441 29.700 0.134 0.000 0.746 198 E HN 0.201 nan 8.360 nan 0.000 0.452 199 S N -1.401 114.395 115.700 0.160 0.000 2.371 199 S HA 0.140 4.592 4.470 -0.031 0.000 0.221 199 S C 1.893 176.613 174.600 0.200 0.000 1.036 199 S CA 0.920 59.250 58.200 0.217 0.000 0.965 199 S CB -0.322 63.073 63.200 0.325 0.000 0.845 199 S HN 0.391 nan 8.310 nan 0.000 0.475 200 A N 0.160 122.955 122.820 -0.043 0.000 2.030 200 A HA 0.291 4.592 4.320 -0.031 0.000 0.215 200 A C 1.924 179.634 177.584 0.210 0.000 1.164 200 A CA 0.955 52.913 52.037 -0.131 0.000 0.697 200 A CB -0.167 18.323 19.000 -0.850 0.000 0.827 200 A HN 0.433 nan 8.150 nan 0.000 0.457 201 V N -1.386 118.623 119.914 0.158 0.000 2.721 201 V HA 0.118 4.220 4.120 -0.031 0.000 0.236 201 V C 2.710 179.150 176.094 0.577 0.000 1.116 201 V CA 1.111 63.546 62.300 0.225 0.000 1.148 201 V CB -1.244 30.581 31.823 0.003 0.000 0.886 201 V HN 0.437 nan 8.190 nan 0.000 0.490 202 G N -0.914 108.227 108.800 0.569 0.000 2.440 202 G HA2 -0.345 3.597 3.960 -0.031 0.000 0.218 202 G HA3 -0.345 3.597 3.960 -0.031 0.000 0.218 202 G C 1.559 176.678 174.900 0.365 0.000 1.154 202 G CA 1.393 46.812 45.100 0.532 0.000 0.767 202 G HN 0.501 nan 8.290 nan 0.000 0.552 203 Y N 0.208 120.639 120.300 0.218 0.000 2.151 203 Y HA -0.220 4.311 4.550 -0.031 0.000 0.284 203 Y C 2.470 178.369 175.900 -0.002 0.000 1.166 203 Y CA 1.946 60.067 58.100 0.035 0.000 1.163 203 Y CB -0.226 38.163 38.460 -0.119 0.000 0.974 203 Y HN 0.325 nan 8.280 nan 0.000 0.511 204 W N -0.449 121.189 121.300 0.565 0.000 2.476 204 W HA -0.029 4.613 4.660 -0.030 0.000 0.281 204 W C 2.165 178.885 176.519 0.335 0.000 1.230 204 W CA 0.668 58.326 57.345 0.521 0.000 1.287 204 W CB -0.404 29.485 29.460 0.715 0.000 1.108 204 W HN -0.002 nan 8.180 nan 0.000 0.567 205 L N 0.103 121.631 121.223 0.508 0.000 2.046 205 L HA -0.228 4.094 4.340 -0.031 0.000 0.208 205 L C 1.785 178.700 176.870 0.075 0.000 1.077 205 L CA 1.206 56.220 54.840 0.291 0.000 0.747 205 L CB -0.715 41.519 42.059 0.292 0.000 0.896 205 L HN -0.096 nan 8.230 nan 0.000 0.432 206 D N -1.296 119.074 120.400 -0.050 0.000 2.264 206 D HA -0.135 4.486 4.640 -0.031 0.000 0.208 206 D C 1.552 177.503 176.300 -0.582 0.000 0.966 206 D CA 1.121 54.931 54.000 -0.316 0.000 0.864 206 D CB -0.057 40.487 40.800 -0.426 0.000 0.933 206 D HN 0.398 nan 8.370 nan 0.000 0.499 207 H N -1.156 117.750 119.070 -0.274 0.000 2.487 207 H HA 0.345 4.883 4.556 -0.031 0.000 0.290 207 H C 1.192 176.473 175.328 -0.079 0.000 1.081 207 H CA 0.503 56.341 56.048 -0.349 0.000 1.116 207 H CB 0.779 30.156 29.762 -0.642 0.000 1.560 207 H HN 0.125 nan 8.280 nan 0.000 0.548 208 G N 1.458 110.299 108.800 0.067 0.000 2.132 208 G HA2 -0.305 3.637 3.960 -0.031 0.000 0.234 208 G HA3 -0.305 3.637 3.960 -0.031 0.000 0.234 208 G C 0.581 175.614 174.900 0.221 0.000 0.989 208 G CA 0.324 45.496 45.100 0.120 0.000 0.676 208 G HN 0.380 nan 8.290 nan 0.000 0.522 209 V N -2.143 117.920 119.914 0.248 0.000 2.963 209 V HA 0.475 4.576 4.120 -0.031 0.000 0.306 209 V C 0.960 177.177 176.094 0.205 0.000 1.077 209 V CA 0.672 63.136 62.300 0.273 0.000 1.124 209 V CB 1.204 33.185 31.823 0.263 0.000 0.987 209 V HN 0.137 nan 8.190 nan 0.000 0.487 210 D N 2.420 122.982 120.400 0.269 0.000 2.349 210 D HA 0.386 5.008 4.640 -0.031 0.000 0.214 210 D C 0.708 177.193 176.300 0.307 0.000 1.063 210 D CA 1.302 55.462 54.000 0.267 0.000 0.847 210 D CB 1.063 41.990 40.800 0.211 0.000 0.933 210 D HN 1.068 nan 8.370 nan 0.000 0.513 211 G N 0.026 108.857 108.800 0.052 0.000 2.327 211 G HA2 0.342 4.283 3.960 -0.031 0.000 0.291 211 G HA3 0.342 4.283 3.960 -0.031 0.000 0.291 211 G C -1.999 172.654 174.900 -0.411 0.000 1.290 211 G CA -0.971 44.083 45.100 -0.077 0.000 0.857 211 G HN -0.006 nan 8.290 nan 0.000 0.520 212 F N 0.098 120.130 119.950 0.137 0.000 2.578 212 F HA 0.710 5.219 4.527 -0.031 0.000 0.311 212 F C 0.226 175.957 175.800 -0.114 0.000 1.094 212 F CA -0.917 57.121 58.000 0.064 0.000 0.923 212 F CB 2.412 41.467 39.000 0.092 0.000 1.230 212 F HN 0.410 nan 8.300 nan 0.000 0.450 213 R N 4.090 124.558 120.500 -0.053 0.000 2.229 213 R HA 0.526 4.847 4.340 -0.031 0.000 0.328 213 R C -1.243 174.995 176.300 -0.104 0.000 1.009 213 R CA -0.229 55.657 56.100 -0.357 0.000 0.864 213 R CB 0.475 30.143 30.300 -1.055 0.000 1.085 213 R HN 0.804 nan 8.270 nan 0.000 0.453 214 I N 4.041 124.544 120.570 -0.111 0.000 2.307 214 I HA 0.085 4.236 4.170 -0.031 0.000 0.287 214 I C 0.104 176.221 176.117 -0.000 0.000 1.054 214 I CA -0.758 60.542 61.300 0.000 0.000 1.218 214 I CB 1.139 39.150 38.000 0.019 0.000 1.398 214 I HN 0.486 nan 8.210 nan 0.000 0.475 215 D N 6.018 126.476 120.400 0.096 0.000 2.450 215 D HA 0.086 4.707 4.640 -0.031 0.000 0.247 215 D C 0.965 177.274 176.300 0.014 0.000 1.162 215 D CA 0.241 54.306 54.000 0.108 0.000 0.879 215 D CB 0.783 41.710 40.800 0.211 0.000 1.163 215 D HN 0.512 nan 8.370 nan 0.000 0.472 216 V N 1.990 121.884 119.914 -0.035 0.000 5.404 216 V HA -0.260 3.842 4.120 -0.031 0.000 0.249 216 V C 1.337 177.291 176.094 -0.233 0.000 0.682 216 V CA 1.131 63.375 62.300 -0.092 0.000 0.608 216 V CB -2.236 29.577 31.823 -0.017 0.000 0.311 216 V HN 0.710 nan 8.190 nan 0.000 0.680 217 G N 1.276 109.871 108.800 -0.343 0.000 2.535 217 G HA2 -0.026 3.916 3.960 -0.031 0.000 0.218 217 G HA3 -0.026 3.916 3.960 -0.031 0.000 0.218 217 G C 1.274 175.694 174.900 -0.800 0.000 1.122 217 G CA 0.819 45.535 45.100 -0.640 0.000 0.769 217 G HN 1.565 nan 8.290 nan 0.000 0.549 218 S N -0.336 115.048 115.700 -0.526 0.000 2.593 218 S HA 0.286 4.738 4.470 -0.031 0.000 0.217 218 S C 1.594 176.046 174.600 -0.248 0.000 0.966 218 S CA -0.189 57.797 58.200 -0.357 0.000 0.914 218 S CB 0.057 63.100 63.200 -0.261 0.000 0.776 218 S HN 0.267 nan 8.310 nan 0.000 0.523 219 L N -0.344 120.705 121.223 -0.290 0.000 2.693 219 L HA 0.315 4.636 4.340 -0.031 0.000 0.235 219 L C 1.340 178.213 176.870 0.006 0.000 1.127 219 L CA 0.055 54.845 54.840 -0.084 0.000 0.914 219 L CB -0.376 41.704 42.059 0.035 0.000 1.193 219 L HN 0.345 nan 8.230 nan 0.000 0.502 220 Y N -0.506 119.674 120.300 -0.199 0.000 2.421 220 Y HA -0.093 4.440 4.550 -0.029 0.000 0.292 220 Y C 1.688 177.591 175.900 0.005 0.000 1.136 220 Y CA -0.036 57.805 58.100 -0.431 0.000 1.255 220 Y CB 0.169 37.900 38.460 -1.215 0.000 0.991 220 Y HN 0.064 nan 8.280 nan 0.000 0.552 221 S N 0.942 116.802 115.700 0.265 0.000 2.448 221 S HA 0.334 4.786 4.470 -0.031 0.000 0.320 221 S C -0.694 174.037 174.600 0.217 0.000 1.071 221 S CA -0.869 57.528 58.200 0.329 0.000 1.113 221 S CB 0.229 63.507 63.200 0.131 0.000 0.972 221 S HN 0.000 nan 8.310 nan 0.000 0.465 222 K N 3.115 123.688 120.400 0.289 0.000 2.172 222 K HA 0.441 4.742 4.320 -0.031 0.000 0.276 222 K C -0.592 176.155 176.600 0.245 0.000 1.013 222 K CA -0.527 55.901 56.287 0.235 0.000 0.913 222 K CB 1.403 34.027 32.500 0.207 0.000 1.055 222 K HN 0.470 nan 8.250 nan 0.000 0.461 223 V N 3.639 123.692 119.914 0.231 0.000 2.599 223 V HA -0.028 4.073 4.120 -0.031 0.000 0.300 223 V C 0.539 176.738 176.094 0.176 0.000 1.034 223 V CA -0.401 62.014 62.300 0.191 0.000 1.115 223 V CB 1.184 33.132 31.823 0.209 0.000 0.934 223 V HN 0.535 nan 8.190 nan 0.000 0.485 224 V N 6.336 126.334 119.914 0.140 0.000 2.814 224 V HA 0.381 4.483 4.120 -0.031 0.000 0.307 224 V C 1.444 177.588 176.094 0.083 0.000 1.089 224 V CA 1.637 64.017 62.300 0.134 0.000 1.212 224 V CB 0.443 32.331 31.823 0.109 0.000 0.912 224 V HN 1.388 nan 8.190 nan 0.000 0.497 225 G N 4.455 113.314 108.800 0.098 0.000 2.217 225 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.246 225 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.246 225 G C 0.461 175.361 174.900 0.000 0.000 0.990 225 G CA -0.018 45.105 45.100 0.040 0.000 0.627 225 G HN 1.680 nan 8.290 nan 0.000 0.522 226 L N -0.061 121.189 121.223 0.044 0.000 3.879 226 L HA -0.125 4.197 4.340 -0.031 0.000 0.481 226 L C -1.589 175.163 176.870 -0.195 0.000 1.232 226 L CA 0.375 55.190 54.840 -0.041 0.000 0.736 226 L CB -1.730 40.208 42.059 -0.202 0.000 1.511 226 L HN 0.372 nan 8.230 nan 0.000 0.830 227 P HA 0.098 nan 4.420 nan 0.000 0.272 227 P C 0.062 177.407 177.300 0.074 0.000 1.223 227 P CA -0.188 62.810 63.100 -0.170 0.000 0.784 227 P CB 0.565 32.045 31.700 -0.367 0.000 0.923 228 D N 0.160 120.599 120.400 0.064 0.000 2.571 228 D HA 0.101 4.723 4.640 -0.031 0.000 0.231 228 D C 0.545 177.152 176.300 0.511 0.000 1.133 228 D CA 0.828 54.968 54.000 0.234 0.000 0.862 228 D CB 0.475 41.340 40.800 0.108 0.000 1.179 228 D HN 0.349 nan 8.370 nan 0.000 0.474 229 A N 4.345 127.542 122.820 0.628 0.000 2.322 229 A HA 0.439 4.740 4.320 -0.031 0.000 0.269 229 A C -2.049 175.674 177.584 0.232 0.000 1.094 229 A CA -1.098 51.216 52.037 0.462 0.000 0.807 229 A CB 0.151 19.290 19.000 0.232 0.000 1.047 229 A HN 0.355 nan 8.150 nan 0.000 0.487 230 P HA 0.108 nan 4.420 nan 0.000 0.269 230 P C -0.452 176.869 177.300 0.035 0.000 1.215 230 P CA -0.057 63.084 63.100 0.070 0.000 0.780 230 P CB 0.420 32.137 31.700 0.027 0.000 0.898 231 V N 3.531 123.458 119.914 0.022 0.000 2.326 231 V HA -0.017 4.085 4.120 -0.031 0.000 0.249 231 V C 1.763 177.849 176.094 -0.013 0.000 1.114 231 V CA 0.216 62.516 62.300 0.001 0.000 1.028 231 V CB -0.084 31.733 31.823 -0.010 0.000 1.170 231 V HN 0.467 nan 8.190 nan 0.000 0.494 232 V N -0.006 119.895 119.914 -0.022 0.000 3.174 232 V HA 0.287 4.389 4.120 -0.031 0.000 0.254 232 V C 0.675 176.753 176.094 -0.028 0.000 1.120 232 V CA 0.556 62.838 62.300 -0.031 0.000 1.114 232 V CB 0.264 32.058 31.823 -0.049 0.000 0.756 232 V HN 0.656 nan 8.190 nan 0.000 0.467 233 D N 0.721 121.105 120.400 -0.027 0.000 2.453 233 D HA 0.327 4.949 4.640 -0.031 0.000 0.238 233 D C 0.679 176.962 176.300 -0.028 0.000 1.088 233 D CA -0.289 53.696 54.000 -0.024 0.000 0.854 233 D CB 1.765 42.549 40.800 -0.026 0.000 1.076 233 D HN 0.186 nan 8.370 nan 0.000 0.533 234 K N 2.050 122.435 120.400 -0.024 0.000 2.486 234 K HA -0.028 4.273 4.320 -0.031 0.000 0.194 234 K C 0.740 177.326 176.600 -0.023 0.000 1.033 234 K CA 0.270 56.540 56.287 -0.027 0.000 1.004 234 K CB 0.290 32.777 32.500 -0.022 0.000 0.798 234 K HN 0.107 nan 8.250 nan 0.000 0.495 235 N N 0.578 119.272 118.700 -0.010 0.000 2.389 235 N HA 0.030 4.751 4.740 -0.031 0.000 0.260 235 N C -1.595 173.950 175.510 0.059 0.000 1.191 235 N CA -0.142 52.926 53.050 0.030 0.000 0.885 235 N CB 0.772 39.265 38.487 0.010 0.000 1.162 235 N HN -0.145 nan 8.380 nan 0.000 0.512 236 S N -1.645 114.041 115.700 -0.022 0.000 2.619 236 S HA 0.280 4.732 4.470 -0.031 0.000 0.280 236 S C 0.878 175.377 174.600 -0.168 0.000 1.150 236 S CA -0.535 57.626 58.200 -0.064 0.000 0.978 236 S CB 0.802 63.971 63.200 -0.051 0.000 1.041 236 S HN 0.186 nan 8.310 nan 0.000 0.485 237 T N 3.596 117.957 114.554 -0.321 0.000 2.746 237 T HA -0.029 4.303 4.350 -0.031 0.000 0.267 237 T C 0.120 174.407 174.700 -0.687 0.000 1.039 237 T CA 1.378 63.090 62.100 -0.648 0.000 1.142 237 T CB -0.138 68.108 68.868 -1.037 0.000 0.866 237 T HN 0.676 nan 8.240 nan 0.000 0.444 238 W N 0.992 122.265 121.300 -0.045 0.000 2.578 238 W HA 0.594 5.235 4.660 -0.032 0.000 0.346 238 W C -0.042 176.466 176.519 -0.019 0.000 1.075 238 W CA -1.180 56.158 57.345 -0.012 0.000 1.233 238 W CB 0.846 30.299 29.460 -0.011 0.000 1.358 238 W HN -0.202 nan 8.180 nan 0.000 0.574 239 Q N 1.000 120.955 119.800 0.257 0.000 2.377 239 Q HA 0.271 4.593 4.340 -0.031 0.000 0.271 239 Q C -0.323 175.696 176.000 0.031 0.000 1.077 239 Q CA -1.012 54.856 55.803 0.109 0.000 0.820 239 Q CB 2.007 30.807 28.738 0.103 0.000 1.347 239 Q HN 0.471 nan 8.270 nan 0.000 0.444 240 S N 0.656 116.302 115.700 -0.089 0.000 2.563 240 S HA -0.037 4.414 4.470 -0.031 0.000 0.294 240 S C 1.028 175.417 174.600 -0.351 0.000 1.279 240 S CA 0.476 58.536 58.200 -0.233 0.000 1.069 240 S CB 0.230 63.285 63.200 -0.241 0.000 0.828 240 S HN 0.635 nan 8.310 nan 0.000 0.497 241 S N 3.075 118.437 115.700 -0.564 0.000 2.593 241 S HA 0.038 4.489 4.470 -0.031 0.000 0.217 241 S C 0.947 175.103 174.600 -0.740 0.000 0.966 241 S CA 0.158 57.755 58.200 -1.005 0.000 0.914 241 S CB -0.162 62.091 63.200 -1.578 0.000 0.776 241 S HN 0.759 nan 8.310 nan 0.000 0.523 242 D N 3.451 123.548 120.400 -0.505 0.000 2.133 242 D HA -0.082 4.540 4.640 -0.031 0.000 0.192 242 D C -0.796 175.278 176.300 -0.377 0.000 1.001 242 D CA 1.356 55.135 54.000 -0.369 0.000 0.844 242 D CB -1.732 38.896 40.800 -0.286 0.000 0.944 242 D HN 0.396 nan 8.370 nan 0.000 0.447 243 P HA -0.118 nan 4.420 nan 0.000 0.219 243 P C 0.747 177.796 177.300 -0.418 0.000 1.146 243 P CA 1.199 63.972 63.100 -0.545 0.000 0.808 243 P CB -0.179 30.991 31.700 -0.883 0.000 0.779 244 Y N -2.333 117.855 120.300 -0.188 0.000 2.481 244 Y HA 0.172 4.704 4.550 -0.029 0.000 0.247 244 Y C 1.779 177.573 175.900 -0.177 0.000 1.151 244 Y CA 0.411 58.442 58.100 -0.115 0.000 1.238 244 Y CB 0.083 38.569 38.460 0.042 0.000 1.179 244 Y HN 0.028 nan 8.280 nan 0.000 0.524 245 T N -3.097 111.348 114.554 -0.181 0.000 2.966 245 T HA 0.177 4.509 4.350 -0.031 0.000 0.254 245 T C -0.142 174.505 174.700 -0.088 0.000 0.961 245 T CA -0.144 61.864 62.100 -0.153 0.000 0.915 245 T CB -0.101 68.587 68.868 -0.300 0.000 1.186 245 T HN 0.004 nan 8.240 nan 0.000 0.505 246 L N 3.278 124.437 121.223 -0.107 0.000 2.264 246 L HA 0.542 4.864 4.340 -0.031 0.000 0.289 246 L C -0.609 176.226 176.870 -0.059 0.000 1.044 246 L CA 0.116 54.913 54.840 -0.071 0.000 0.807 246 L CB 0.054 42.072 42.059 -0.069 0.000 1.192 246 L HN 0.225 nan 8.230 nan 0.000 0.425 247 N N 3.187 121.858 118.700 -0.049 0.000 2.714 247 N HA -0.168 4.554 4.740 -0.031 0.000 0.253 247 N C 0.275 175.749 175.510 -0.059 0.000 1.024 247 N CA 1.040 54.060 53.050 -0.050 0.000 0.726 247 N CB -1.148 37.320 38.487 -0.033 0.000 0.908 247 N HN 0.937 nan 8.380 nan 0.000 0.542 248 G N 0.638 109.414 108.800 -0.040 0.000 2.684 248 G HA2 0.286 4.227 3.960 -0.031 0.000 0.255 248 G HA3 0.286 4.227 3.960 -0.031 0.000 0.255 248 G C -0.568 174.307 174.900 -0.043 0.000 1.219 248 G CA -0.631 44.464 45.100 -0.008 0.000 0.901 248 G HN 0.049 nan 8.290 nan 0.000 0.548 249 P HA -0.056 nan 4.420 nan 0.000 0.222 249 P C 1.142 178.376 177.300 -0.111 0.000 1.147 249 P CA 0.962 64.040 63.100 -0.037 0.000 0.790 249 P CB 0.285 31.984 31.700 -0.001 0.000 0.780 250 R N -1.408 118.961 120.500 -0.218 0.000 2.393 250 R HA 0.180 4.502 4.340 -0.031 0.000 0.244 250 R C 1.749 177.668 176.300 -0.635 0.000 0.920 250 R CA -0.370 55.421 56.100 -0.515 0.000 1.076 250 R CB -0.376 29.401 30.300 -0.872 0.000 1.119 250 R HN 0.101 nan 8.270 nan 0.000 0.524 251 I N 0.566 120.951 120.570 -0.309 0.000 2.315 251 I HA -0.210 3.942 4.170 -0.031 0.000 0.248 251 I C 1.560 177.626 176.117 -0.084 0.000 1.117 251 I CA 1.831 63.033 61.300 -0.162 0.000 1.404 251 I CB 0.001 37.908 38.000 -0.154 0.000 1.071 251 I HN 0.157 nan 8.210 nan 0.000 0.419 252 H N -0.528 118.538 119.070 -0.006 0.000 2.395 252 H HA -0.094 4.444 4.556 -0.031 0.000 0.299 252 H C 2.138 177.515 175.328 0.083 0.000 1.070 252 H CA 1.406 57.478 56.048 0.040 0.000 1.356 252 H CB -0.036 29.670 29.762 -0.094 0.000 1.401 252 H HN 0.414 nan 8.280 nan 0.000 0.524 253 E N 0.847 121.088 120.200 0.068 0.000 2.058 253 E HA -0.206 4.126 4.350 -0.031 0.000 0.194 253 E C 1.501 178.237 176.600 0.228 0.000 0.997 253 E CA 1.318 57.756 56.400 0.062 0.000 0.801 253 E CB -0.178 29.460 29.700 -0.103 0.000 0.746 253 E HN 0.515 nan 8.360 nan 0.000 0.450 254 F N -0.111 119.950 119.950 0.184 0.000 2.134 254 F HA -0.197 4.311 4.527 -0.031 0.000 0.299 254 F C 2.720 178.613 175.800 0.155 0.000 1.097 254 F CA 0.790 58.918 58.000 0.213 0.000 1.264 254 F CB -0.239 38.852 39.000 0.152 0.000 1.001 254 F HN 0.187 nan 8.300 nan 0.000 0.479 255 H N 0.182 119.480 119.070 0.380 0.000 2.423 255 H HA -0.111 4.427 4.556 -0.030 0.000 0.297 255 H C 2.101 177.571 175.328 0.237 0.000 1.075 255 H CA 1.259 57.477 56.048 0.283 0.000 1.342 255 H CB -0.246 29.658 29.762 0.237 0.000 1.395 255 H HN 0.452 nan 8.280 nan 0.000 0.530 256 Q N 0.464 120.460 119.800 0.327 0.000 2.079 256 Q HA -0.144 4.177 4.340 -0.031 0.000 0.200 256 Q C 2.235 178.352 176.000 0.195 0.000 0.974 256 Q CA 1.063 57.011 55.803 0.242 0.000 0.840 256 Q CB 0.086 28.948 28.738 0.206 0.000 0.898 256 Q HN 0.527 nan 8.270 nan 0.000 0.430 257 E N 0.657 120.991 120.200 0.224 0.000 2.051 257 E HA -0.219 4.112 4.350 -0.031 0.000 0.192 257 E C 2.001 178.623 176.600 0.038 0.000 0.991 257 E CA 1.011 57.526 56.400 0.191 0.000 0.799 257 E CB -0.019 29.871 29.700 0.317 0.000 0.748 257 E HN 0.280 nan 8.360 nan 0.000 0.449 258 M N 0.578 120.173 119.600 -0.009 0.000 2.175 258 M HA -0.172 4.289 4.480 -0.031 0.000 0.264 258 M C 1.949 178.209 176.300 -0.065 0.000 1.063 258 M CA 1.825 56.933 55.300 -0.321 0.000 1.119 258 M CB -0.129 32.398 32.600 -0.123 0.000 1.377 258 M HN 0.051 nan 8.290 nan 0.000 0.415 259 N N -0.667 118.080 118.700 0.077 0.000 2.104 259 N HA -0.235 4.487 4.740 -0.031 0.000 0.190 259 N C 1.779 177.337 175.510 0.080 0.000 1.024 259 N CA 1.562 54.681 53.050 0.116 0.000 0.853 259 N CB 0.068 38.658 38.487 0.171 0.000 1.008 259 N HN 0.366 nan 8.380 nan 0.000 0.424 260 Q N -0.217 119.621 119.800 0.064 0.000 2.079 260 Q HA -0.142 4.180 4.340 -0.031 0.000 0.200 260 Q C 1.828 177.835 176.000 0.012 0.000 0.974 260 Q CA 1.004 56.827 55.803 0.032 0.000 0.840 260 Q CB -0.631 28.133 28.738 0.043 0.000 0.898 260 Q HN 0.518 nan 8.270 nan 0.000 0.430 261 F N 1.131 120.994 119.950 -0.144 0.000 2.095 261 F HA -0.219 4.289 4.527 -0.031 0.000 0.298 261 F C 2.038 177.787 175.800 -0.084 0.000 1.104 261 F CA 1.241 59.138 58.000 -0.172 0.000 1.232 261 F CB -0.264 38.465 39.000 -0.452 0.000 0.987 261 F HN -0.026 nan 8.300 nan 0.000 0.475 262 I N 0.247 120.825 120.570 0.014 0.000 2.179 262 I HA -0.319 3.832 4.170 -0.031 0.000 0.242 262 I C 2.733 178.821 176.117 -0.049 0.000 1.088 262 I CA 1.712 63.030 61.300 0.029 0.000 1.357 262 I CB -0.604 37.510 38.000 0.191 0.000 1.051 262 I HN 0.128 nan 8.210 nan 0.000 0.409 263 R N 1.113 121.599 120.500 -0.022 0.000 2.091 263 R HA -0.192 4.130 4.340 -0.031 0.000 0.238 263 R C 1.819 178.074 176.300 -0.075 0.000 1.136 263 R CA 1.822 57.910 56.100 -0.019 0.000 0.959 263 R CB -0.195 30.100 30.300 -0.008 0.000 0.856 263 R HN 0.377 nan 8.270 nan 0.000 0.437 264 N N 0.115 118.731 118.700 -0.141 0.000 2.463 264 N HA -0.098 4.623 4.740 -0.031 0.000 0.181 264 N C 1.557 176.931 175.510 -0.228 0.000 1.078 264 N CA 0.622 53.575 53.050 -0.161 0.000 0.902 264 N CB 0.060 38.458 38.487 -0.149 0.000 0.970 264 N HN 0.165 nan 8.380 nan 0.000 0.451 265 R N 0.620 120.922 120.500 -0.331 0.000 2.175 265 R HA 0.181 4.502 4.340 -0.031 0.000 0.202 265 R C 0.085 176.297 176.300 -0.147 0.000 1.018 265 R CA 0.193 56.093 56.100 -0.334 0.000 1.029 265 R CB -0.383 29.543 30.300 -0.625 0.000 0.959 265 R HN -0.198 nan 8.270 nan 0.000 0.480 266 V N 2.800 122.663 119.914 -0.085 0.000 2.694 266 V HA -0.063 4.038 4.120 -0.031 0.000 0.306 266 V C 0.932 177.003 176.094 -0.039 0.000 1.054 266 V CA 0.853 63.139 62.300 -0.023 0.000 1.161 266 V CB 1.061 32.897 31.823 0.023 0.000 0.916 266 V HN 0.373 nan 8.190 nan 0.000 0.490 267 K N 2.072 122.449 120.400 -0.037 0.000 2.354 267 K HA 0.069 4.371 4.320 -0.031 0.000 0.194 267 K C 0.578 177.158 176.600 -0.033 0.000 1.045 267 K CA 0.619 56.879 56.287 -0.044 0.000 1.026 267 K CB 0.270 32.734 32.500 -0.060 0.000 0.866 267 K HN 0.890 nan 8.250 nan 0.000 0.530 268 D N -0.949 119.437 120.400 -0.023 0.000 2.479 268 D HA 0.109 4.731 4.640 -0.031 0.000 0.218 268 D C 0.918 177.215 176.300 -0.004 0.000 1.177 268 D CA 0.115 54.102 54.000 -0.021 0.000 0.830 268 D CB 0.496 41.276 40.800 -0.033 0.000 1.014 268 D HN 0.127 nan 8.370 nan 0.000 0.503 269 G N 1.780 110.585 108.800 0.009 0.000 2.168 269 G HA2 -0.381 3.561 3.960 -0.031 0.000 0.263 269 G HA3 -0.381 3.561 3.960 -0.031 0.000 0.263 269 G C 0.393 175.327 174.900 0.057 0.000 0.977 269 G CA 0.347 45.465 45.100 0.029 0.000 0.659 269 G HN 0.769 nan 8.290 nan 0.000 0.533 270 R N 0.100 120.634 120.500 0.056 0.000 2.694 270 R HA 0.474 4.795 4.340 -0.031 0.000 0.268 270 R C 0.090 176.495 176.300 0.174 0.000 1.061 270 R CA 0.074 56.227 56.100 0.089 0.000 1.133 270 R CB 0.616 30.942 30.300 0.044 0.000 1.020 270 R HN 0.268 nan 8.270 nan 0.000 0.475 271 E N 2.742 123.114 120.200 0.287 0.000 2.152 271 E HA 0.143 4.475 4.350 -0.031 0.000 0.285 271 E C -0.672 176.260 176.600 0.553 0.000 1.043 271 E CA -0.488 56.173 56.400 0.434 0.000 0.839 271 E CB 0.614 30.677 29.700 0.605 0.000 1.069 271 E HN 0.432 nan 8.360 nan 0.000 0.399 272 I N 5.484 126.254 120.570 0.334 0.000 2.331 272 I HA 0.236 4.387 4.170 -0.031 0.000 0.292 272 I C 0.194 176.337 176.117 0.044 0.000 0.998 272 I CA -0.519 60.943 61.300 0.271 0.000 1.267 272 I CB 1.025 39.152 38.000 0.210 0.000 1.386 272 I HN 0.751 nan 8.210 nan 0.000 0.476 273 M N 6.793 126.395 119.600 0.003 0.000 2.264 273 M HA 0.377 4.838 4.480 -0.031 0.000 0.352 273 M C -0.573 175.616 176.300 -0.185 0.000 1.173 273 M CA -0.246 54.788 55.300 -0.443 0.000 1.075 273 M CB 1.274 33.571 32.600 -0.506 0.000 1.621 273 M HN 0.732 nan 8.290 nan 0.000 0.457 274 T N 1.995 116.379 114.554 -0.284 0.000 2.812 274 T HA 0.543 4.874 4.350 -0.031 0.000 0.282 274 T C -0.838 173.690 174.700 -0.287 0.000 0.990 274 T CA -0.846 61.171 62.100 -0.138 0.000 0.960 274 T CB 1.585 70.441 68.868 -0.021 0.000 0.948 274 T HN 0.547 nan 8.240 nan 0.000 0.438 275 V N 3.160 122.875 119.914 -0.333 0.000 2.357 275 V HA 0.789 4.890 4.120 -0.031 0.000 0.284 275 V C 0.412 176.160 176.094 -0.578 0.000 1.018 275 V CA -0.212 61.763 62.300 -0.543 0.000 0.841 275 V CB 0.813 32.180 31.823 -0.760 0.000 0.991 275 V HN 1.232 nan 8.190 nan 0.000 0.437 276 G N 4.228 112.695 108.800 -0.556 0.000 2.325 276 G HA2 0.338 4.279 3.960 -0.031 0.000 0.298 276 G HA3 0.338 4.279 3.960 -0.031 0.000 0.298 276 G C -0.155 174.453 174.900 -0.486 0.000 1.134 276 G CA -0.381 44.422 45.100 -0.495 0.000 0.876 276 G HN 0.841 nan 8.290 nan 0.000 0.452 277 E N 3.168 123.206 120.200 -0.269 0.000 1.802 277 E HA 0.067 4.398 4.350 -0.031 0.000 0.265 277 E C 0.602 177.053 176.600 -0.249 0.000 1.168 277 E CA -0.568 55.813 56.400 -0.031 0.000 1.033 277 E CB 0.208 30.010 29.700 0.170 0.000 1.095 277 E HN 0.320 nan 8.360 nan 0.000 0.436 278 M N 1.852 121.219 119.600 -0.388 0.000 2.509 278 M HA 0.034 4.495 4.480 -0.031 0.000 0.250 278 M C 1.063 177.028 176.300 -0.559 0.000 1.132 278 M CA 0.616 55.622 55.300 -0.490 0.000 1.080 278 M CB -0.605 31.647 32.600 -0.580 0.000 1.408 278 M HN 0.502 nan 8.290 nan 0.000 0.484 279 Q N -0.348 118.868 119.800 -0.973 0.000 2.999 279 Q HA -0.207 4.114 4.340 -0.031 0.000 0.198 279 Q C -0.097 175.064 176.000 -1.399 0.000 2.818 279 Q CA 1.964 56.696 55.803 -1.785 0.000 0.236 279 Q CB -1.173 26.955 28.738 -1.018 0.000 0.201 279 Q HN 0.553 nan 8.270 nan 0.000 0.436 280 H N -0.779 118.076 119.070 -0.359 0.000 2.974 280 H HA 0.812 5.349 4.556 -0.032 0.000 0.366 280 H C -1.090 174.152 175.328 -0.143 0.000 1.155 280 H CA 0.066 55.998 56.048 -0.193 0.000 1.186 280 H CB 2.252 31.935 29.762 -0.131 0.000 1.799 280 H HN 0.485 nan 8.280 nan 0.000 0.541 281 A N 1.688 124.502 122.820 -0.010 0.000 2.565 281 A HA 0.423 4.724 4.320 -0.031 0.000 0.298 281 A C -0.131 177.407 177.584 -0.077 0.000 1.062 281 A CA -0.466 51.549 52.037 -0.036 0.000 0.723 281 A CB 1.159 20.145 19.000 -0.024 0.000 1.282 281 A HN 0.733 nan 8.150 nan 0.000 0.400 282 S N 1.079 116.732 115.700 -0.078 0.000 2.580 282 S HA 0.203 4.655 4.470 -0.031 0.000 0.266 282 S C 0.373 174.876 174.600 -0.162 0.000 1.354 282 S CA 0.585 58.726 58.200 -0.099 0.000 1.008 282 S CB 0.469 63.621 63.200 -0.080 0.000 0.898 282 S HN 0.577 nan 8.310 nan 0.000 0.555 283 D N 0.812 121.114 120.400 -0.163 0.000 2.149 283 D HA -0.105 4.516 4.640 -0.031 0.000 0.198 283 D C 1.820 178.010 176.300 -0.184 0.000 0.990 283 D CA 1.725 55.589 54.000 -0.226 0.000 0.839 283 D CB -0.425 40.322 40.800 -0.089 0.000 0.948 283 D HN 0.853 nan 8.370 nan 0.000 0.460 284 E N 0.245 120.377 120.200 -0.114 0.000 2.051 284 E HA -0.142 4.190 4.350 -0.031 0.000 0.192 284 E C 1.857 178.371 176.600 -0.144 0.000 0.991 284 E CA 1.740 58.079 56.400 -0.102 0.000 0.799 284 E CB -0.434 29.216 29.700 -0.084 0.000 0.748 284 E HN 0.078 nan 8.360 nan 0.000 0.449 285 T N 0.785 115.251 114.554 -0.146 0.000 2.746 285 T HA -0.131 4.200 4.350 -0.031 0.000 0.267 285 T C 1.628 176.245 174.700 -0.138 0.000 1.039 285 T CA 1.635 63.639 62.100 -0.160 0.000 1.142 285 T CB -0.195 68.616 68.868 -0.095 0.000 0.866 285 T HN 0.216 nan 8.240 nan 0.000 0.444 286 K N 0.815 121.111 120.400 -0.173 0.000 2.063 286 K HA -0.078 4.224 4.320 -0.031 0.000 0.208 286 K C 2.600 179.160 176.600 -0.067 0.000 1.048 286 K CA 1.157 57.301 56.287 -0.238 0.000 0.928 286 K CB -0.174 31.763 32.500 -0.940 0.000 0.713 286 K HN 0.274 nan 8.250 nan 0.000 0.442 287 R N 0.798 121.262 120.500 -0.060 0.000 2.081 287 R HA -0.063 4.258 4.340 -0.031 0.000 0.235 287 R C 2.399 178.701 176.300 0.003 0.000 1.131 287 R CA 1.094 57.253 56.100 0.099 0.000 0.960 287 R CB -0.417 29.931 30.300 0.079 0.000 0.856 287 R HN 0.170 nan 8.270 nan 0.000 0.436 288 L N -0.648 120.486 121.223 -0.149 0.000 2.131 288 L HA -0.195 4.127 4.340 -0.031 0.000 0.210 288 L C 1.992 178.756 176.870 -0.176 0.000 1.092 288 L CA 1.190 55.831 54.840 -0.332 0.000 0.759 288 L CB -0.381 41.198 42.059 -0.800 0.000 0.903 288 L HN 0.165 nan 8.230 nan 0.000 0.435 289 Y N -0.203 120.112 120.300 0.025 0.000 2.286 289 Y HA -0.130 4.400 4.550 -0.032 0.000 0.293 289 Y C 2.827 178.732 175.900 0.008 0.000 1.124 289 Y CA 1.414 59.536 58.100 0.037 0.000 1.178 289 Y CB -0.468 37.961 38.460 -0.051 0.000 1.010 289 Y HN 0.253 nan 8.280 nan 0.000 0.536 290 T N -4.663 110.019 114.554 0.214 0.000 2.975 290 T HA 0.148 4.480 4.350 -0.031 0.000 0.257 290 T C 0.819 175.619 174.700 0.167 0.000 1.003 290 T CA 0.128 62.340 62.100 0.186 0.000 0.932 290 T CB -0.410 68.612 68.868 0.257 0.000 1.087 290 T HN 0.048 nan 8.240 nan 0.000 0.512 291 S N 1.160 116.938 115.700 0.130 0.000 2.544 291 S HA 0.427 4.878 4.470 -0.031 0.000 0.290 291 S C 1.789 176.399 174.600 0.017 0.000 1.276 291 S CA 0.132 58.379 58.200 0.077 0.000 1.075 291 S CB 0.265 63.486 63.200 0.035 0.000 0.849 291 S HN 0.593 nan 8.310 nan 0.000 0.494 292 A N 4.660 127.494 122.820 0.024 0.000 1.948 292 A HA -0.094 4.207 4.320 -0.031 0.000 0.220 292 A C 2.439 179.848 177.584 -0.293 0.000 1.177 292 A CA 2.141 54.147 52.037 -0.052 0.000 0.636 292 A CB -1.306 17.710 19.000 0.028 0.000 0.815 292 A HN 1.421 nan 8.150 nan 0.000 0.449 293 S N -1.046 114.531 115.700 -0.206 0.000 2.515 293 S HA -0.041 4.411 4.470 -0.031 0.000 0.231 293 S C 1.708 176.164 174.600 -0.240 0.000 0.987 293 S CA 0.578 58.626 58.200 -0.254 0.000 0.936 293 S CB -0.274 62.887 63.200 -0.065 0.000 0.766 293 S HN 0.525 nan 8.310 nan 0.000 0.528 294 R N 0.470 120.866 120.500 -0.174 0.000 2.240 294 R HA 0.075 4.397 4.340 -0.031 0.000 0.203 294 R C -0.058 176.273 176.300 0.052 0.000 1.011 294 R CA 0.479 56.556 56.100 -0.037 0.000 1.007 294 R CB -0.780 29.512 30.300 -0.015 0.000 0.911 294 R HN 0.608 nan 8.270 nan 0.000 0.468 295 H N 0.298 119.416 119.070 0.080 0.000 2.592 295 H HA -0.167 4.370 4.556 -0.030 0.000 0.323 295 H C 0.319 175.715 175.328 0.113 0.000 1.117 295 H CA 1.029 57.129 56.048 0.086 0.000 1.120 295 H CB -1.017 28.791 29.762 0.077 0.000 1.561 295 H HN 0.469 nan 8.280 nan 0.000 0.409 296 E N -0.368 119.934 120.200 0.170 0.000 3.376 296 E HA 0.408 4.739 4.350 -0.031 0.000 0.294 296 E C 0.661 177.334 176.600 0.122 0.000 0.882 296 E CA -0.610 55.913 56.400 0.206 0.000 1.130 296 E CB 0.687 30.549 29.700 0.269 0.000 2.830 296 E HN 0.079 nan 8.360 nan 0.000 0.562 297 L N 0.985 122.240 121.223 0.053 0.000 2.375 297 L HA 0.255 4.577 4.340 -0.031 0.000 0.268 297 L C 1.018 177.827 176.870 -0.102 0.000 1.058 297 L CA -0.315 54.485 54.840 -0.066 0.000 0.803 297 L CB 1.669 43.621 42.059 -0.179 0.000 1.212 297 L HN 0.256 nan 8.230 nan 0.000 0.451 298 S N 0.024 115.570 115.700 -0.257 0.000 2.387 298 S HA -0.031 4.421 4.470 -0.031 0.000 0.226 298 S C 0.150 174.695 174.600 -0.092 0.000 1.026 298 S CA 0.660 58.606 58.200 -0.423 0.000 0.972 298 S CB -0.163 62.347 63.200 -1.149 0.000 0.814 298 S HN 0.795 nan 8.310 nan 0.000 0.477 299 E N -0.175 119.959 120.200 -0.110 0.000 2.417 299 E HA 0.516 4.847 4.350 -0.031 0.000 0.280 299 E C -1.844 174.629 176.600 -0.212 0.000 1.112 299 E CA -1.147 55.246 56.400 -0.012 0.000 0.863 299 E CB 0.876 30.654 29.700 0.130 0.000 1.346 299 E HN 0.096 nan 8.360 nan 0.000 0.443 300 L N -2.215 118.891 121.223 -0.195 0.000 2.415 300 L HA 0.728 5.049 4.340 -0.031 0.000 0.256 300 L C -1.296 175.437 176.870 -0.229 0.000 1.010 300 L CA -0.989 53.641 54.840 -0.350 0.000 0.826 300 L CB 0.903 42.785 42.059 -0.295 0.000 1.405 300 L HN 0.492 nan 8.230 nan 0.000 0.410 301 F N 1.214 121.097 119.950 -0.112 0.000 2.394 301 F HA 0.560 5.068 4.527 -0.032 0.000 0.340 301 F C 0.586 176.400 175.800 0.023 0.000 1.105 301 F CA -0.477 57.562 58.000 0.064 0.000 1.124 301 F CB 0.974 39.981 39.000 0.013 0.000 1.145 301 F HN 0.724 nan 8.300 nan 0.000 0.505 302 N N 2.602 121.537 118.700 0.392 0.000 2.296 302 N HA 0.239 4.961 4.740 -0.031 0.000 0.294 302 N C -0.551 175.231 175.510 0.453 0.000 1.033 302 N CA -0.344 52.794 53.050 0.146 0.000 0.839 302 N CB 1.073 39.590 38.487 0.050 0.000 1.395 302 N HN 0.278 nan 8.380 nan 0.000 0.479 303 F N 1.341 121.291 119.950 -0.001 0.000 2.765 303 F HA 0.185 4.692 4.527 -0.034 0.000 0.302 303 F C 2.235 178.048 175.800 0.021 0.000 1.111 303 F CA -0.251 57.731 58.000 -0.030 0.000 1.359 303 F CB -0.744 38.146 39.000 -0.185 0.000 1.097 303 F HN 0.418 nan 8.300 nan 0.000 0.577 304 S N -0.196 115.680 115.700 0.292 0.000 2.374 304 S HA -0.275 4.177 4.470 -0.031 0.000 0.227 304 S C 1.807 176.488 174.600 0.135 0.000 1.037 304 S CA 2.061 60.373 58.200 0.187 0.000 1.024 304 S CB -0.748 62.519 63.200 0.112 0.000 0.861 304 S HN 0.725 nan 8.310 nan 0.000 0.456 305 H N 0.415 119.468 119.070 -0.028 0.000 2.462 305 H HA 0.089 4.625 4.556 -0.033 0.000 0.292 305 H C 2.007 177.378 175.328 0.072 0.000 1.049 305 H CA 1.377 57.392 56.048 -0.054 0.000 1.334 305 H CB -0.587 29.029 29.762 -0.243 0.000 1.404 305 H HN 0.442 nan 8.280 nan 0.000 0.544 306 T N -2.808 111.479 114.554 -0.445 0.000 3.081 306 T HA 0.016 4.348 4.350 -0.031 0.000 0.250 306 T C 0.935 175.544 174.700 -0.153 0.000 1.100 306 T CA 0.261 62.200 62.100 -0.267 0.000 1.038 306 T CB 0.158 68.750 68.868 -0.461 0.000 0.962 306 T HN 0.235 nan 8.240 nan 0.000 0.516 307 D N 2.021 122.370 120.400 -0.085 0.000 2.346 307 D HA 0.094 4.716 4.640 -0.031 0.000 0.206 307 D C 1.073 177.292 176.300 -0.136 0.000 1.001 307 D CA 0.159 54.118 54.000 -0.068 0.000 0.871 307 D CB 0.191 41.019 40.800 0.046 0.000 0.943 307 D HN 0.509 nan 8.370 nan 0.000 0.518 308 V N -1.143 118.666 119.914 -0.174 0.000 2.694 308 V HA 0.397 4.498 4.120 -0.031 0.000 0.306 308 V C 1.476 177.205 176.094 -0.609 0.000 1.054 308 V CA 0.288 62.358 62.300 -0.383 0.000 1.161 308 V CB 0.385 31.896 31.823 -0.520 0.000 0.916 308 V HN 0.375 nan 8.190 nan 0.000 0.490 309 G N 2.491 111.044 108.800 -0.411 0.000 2.159 309 G HA2 -0.154 3.788 3.960 -0.031 0.000 0.256 309 G HA3 -0.154 3.788 3.960 -0.031 0.000 0.256 309 G C 0.303 175.148 174.900 -0.093 0.000 0.977 309 G CA 0.602 45.632 45.100 -0.117 0.000 0.652 309 G HN 2.167 nan 8.290 nan 0.000 0.531 310 T N -2.211 112.264 114.554 -0.132 0.000 2.887 310 T HA 0.717 5.048 4.350 -0.031 0.000 0.288 310 T C 0.131 174.784 174.700 -0.078 0.000 1.021 310 T CA 0.433 62.453 62.100 -0.133 0.000 1.000 310 T CB 2.009 70.751 68.868 -0.210 0.000 1.034 310 T HN 1.187 nan 8.240 nan 0.000 0.467 311 S N 2.520 118.186 115.700 -0.057 0.000 2.537 311 S HA 0.235 4.687 4.470 -0.031 0.000 0.286 311 S C -1.365 173.228 174.600 -0.011 0.000 1.299 311 S CA -1.154 57.040 58.200 -0.010 0.000 1.067 311 S CB 0.157 63.380 63.200 0.038 0.000 0.864 311 S HN 0.622 nan 8.310 nan 0.000 0.494 312 P HA -0.041 nan 4.420 nan 0.000 0.219 312 P C 1.071 178.363 177.300 -0.013 0.000 1.146 312 P CA 0.970 64.049 63.100 -0.034 0.000 0.808 312 P CB 0.072 31.741 31.700 -0.051 0.000 0.779 313 L N -3.257 117.984 121.223 0.030 0.000 2.313 313 L HA 0.107 4.429 4.340 -0.031 0.000 0.214 313 L C 0.839 177.820 176.870 0.184 0.000 1.119 313 L CA 0.497 55.374 54.840 0.062 0.000 0.809 313 L CB -0.014 42.079 42.059 0.056 0.000 0.933 313 L HN -0.017 nan 8.230 nan 0.000 0.449 314 F N -0.938 119.008 119.950 -0.007 0.000 2.749 314 F HA 0.171 4.679 4.527 -0.031 0.000 0.339 314 F C 0.880 176.688 175.800 0.013 0.000 1.211 314 F CA -0.994 57.028 58.000 0.037 0.000 1.099 314 F CB 0.799 39.850 39.000 0.084 0.000 1.359 314 F HN -0.294 nan 8.300 nan 0.000 0.549 315 R N 3.159 123.549 120.500 -0.184 0.000 2.127 315 R HA -0.152 4.170 4.340 -0.031 0.000 0.238 315 R C 0.078 175.882 176.300 -0.827 0.000 1.134 315 R CA 1.988 57.804 56.100 -0.475 0.000 0.975 315 R CB -0.141 29.866 30.300 -0.490 0.000 0.865 315 R HN 0.718 nan 8.270 nan 0.000 0.447 316 Y N 0.233 119.926 120.300 -1.012 0.000 2.718 316 Y HA 0.283 4.816 4.550 -0.028 0.000 0.322 316 Y C -0.612 174.968 175.900 -0.533 0.000 1.122 316 Y CA -0.684 56.938 58.100 -0.796 0.000 1.348 316 Y CB 0.237 38.310 38.460 -0.645 0.000 1.174 316 Y HN -0.030 nan 8.280 nan 0.000 0.523 317 N N 1.031 119.564 118.700 -0.279 0.000 2.442 317 N HA 0.348 5.070 4.740 -0.031 0.000 0.274 317 N C -1.020 174.453 175.510 -0.061 0.000 1.002 317 N CA -0.441 52.591 53.050 -0.031 0.000 0.910 317 N CB 1.547 40.103 38.487 0.116 0.000 1.244 317 N HN 0.150 nan 8.380 nan 0.000 0.492 318 L N 1.426 122.625 121.223 -0.041 0.000 2.395 318 L HA 0.558 4.880 4.340 -0.031 0.000 0.269 318 L C 0.454 177.325 176.870 0.002 0.000 1.133 318 L CA -0.786 54.033 54.840 -0.036 0.000 0.812 318 L CB 0.687 42.729 42.059 -0.029 0.000 1.125 318 L HN 0.238 nan 8.230 nan 0.000 0.452 319 V N 0.361 120.289 119.914 0.023 0.000 3.078 319 V HA 0.658 4.760 4.120 -0.031 0.000 0.311 319 V C -2.648 173.510 176.094 0.107 0.000 1.138 319 V CA -2.303 60.026 62.300 0.048 0.000 1.007 319 V CB 1.539 33.385 31.823 0.038 0.000 1.045 319 V HN 0.529 nan 8.190 nan 0.000 0.432 320 P HA 0.516 nan 4.420 nan 0.000 0.272 320 P C -1.030 176.392 177.300 0.203 0.000 1.223 320 P CA 0.110 63.262 63.100 0.088 0.000 0.784 320 P CB 0.199 31.910 31.700 0.018 0.000 0.923 321 F N -1.461 118.481 119.950 -0.015 0.000 2.662 321 F HA 0.706 5.207 4.527 -0.043 0.000 0.312 321 F C -0.667 175.132 175.800 -0.002 0.000 1.113 321 F CA -1.217 56.782 58.000 -0.003 0.000 0.951 321 F CB 1.618 40.627 39.000 0.015 0.000 1.344 321 F HN 0.393 nan 8.300 nan 0.000 0.462 322 E N 1.660 121.888 120.200 0.047 0.000 2.299 322 E HA 0.402 4.734 4.350 -0.031 0.000 0.260 322 E C -0.143 176.509 176.600 0.087 0.000 0.944 322 E CA -0.944 55.419 56.400 -0.061 0.000 0.815 322 E CB 2.272 31.950 29.700 -0.037 0.000 1.252 322 E HN 0.743 nan 8.360 nan 0.000 0.418 323 L N 1.607 122.848 121.223 0.029 0.000 2.042 323 L HA -0.180 4.142 4.340 -0.031 0.000 0.210 323 L C 2.457 179.351 176.870 0.040 0.000 1.076 323 L CA 2.250 57.148 54.840 0.098 0.000 0.749 323 L CB -0.601 41.493 42.059 0.058 0.000 0.893 323 L HN 0.832 nan 8.230 nan 0.000 0.432 324 K N -0.779 119.591 120.400 -0.052 0.000 2.113 324 K HA -0.233 4.068 4.320 -0.031 0.000 0.208 324 K C 1.672 178.208 176.600 -0.107 0.000 1.047 324 K CA 1.877 58.067 56.287 -0.161 0.000 0.928 324 K CB -0.229 32.184 32.500 -0.146 0.000 0.716 324 K HN 0.419 nan 8.250 nan 0.000 0.446 325 D N -0.159 120.265 120.400 0.040 0.000 2.123 325 D HA -0.199 4.423 4.640 -0.031 0.000 0.196 325 D C 1.530 177.890 176.300 0.100 0.000 0.992 325 D CA 1.062 55.110 54.000 0.080 0.000 0.833 325 D CB -0.343 40.568 40.800 0.185 0.000 0.954 325 D HN 0.431 nan 8.370 nan 0.000 0.455 326 W N 2.142 123.411 121.300 -0.051 0.000 2.418 326 W HA -0.036 4.598 4.660 -0.043 0.000 0.292 326 W C 2.123 178.528 176.519 -0.190 0.000 1.213 326 W CA 0.929 58.198 57.345 -0.126 0.000 1.283 326 W CB -0.042 29.368 29.460 -0.083 0.000 1.119 326 W HN -0.147 nan 8.180 nan 0.000 0.542 327 K N 0.010 120.222 120.400 -0.313 0.000 2.020 327 K HA -0.224 4.078 4.320 -0.031 0.000 0.212 327 K C 1.955 178.390 176.600 -0.274 0.000 1.050 327 K CA 2.302 58.227 56.287 -0.603 0.000 0.929 327 K CB -0.758 31.171 32.500 -0.952 0.000 0.714 327 K HN 0.210 nan 8.250 nan 0.000 0.443 328 I N 0.904 121.309 120.570 -0.275 0.000 2.226 328 I HA -0.266 3.885 4.170 -0.031 0.000 0.245 328 I C 2.535 178.566 176.117 -0.144 0.000 1.100 328 I CA 1.045 62.254 61.300 -0.151 0.000 1.374 328 I CB -0.367 37.546 38.000 -0.146 0.000 1.057 328 I HN 0.185 nan 8.210 nan 0.000 0.413 329 A N 0.837 123.571 122.820 -0.144 0.000 1.902 329 A HA -0.150 4.152 4.320 -0.031 0.000 0.217 329 A C 2.297 179.742 177.584 -0.233 0.000 1.181 329 A CA 1.340 53.306 52.037 -0.118 0.000 0.623 329 A CB -0.790 18.200 19.000 -0.017 0.000 0.818 329 A HN 0.360 nan 8.150 nan 0.000 0.443 330 L N -0.766 120.235 121.223 -0.370 0.000 2.046 330 L HA -0.197 4.125 4.340 -0.031 0.000 0.208 330 L C 3.050 179.539 176.870 -0.636 0.000 1.077 330 L CA 1.117 55.653 54.840 -0.506 0.000 0.747 330 L CB -0.459 41.293 42.059 -0.511 0.000 0.896 330 L HN 0.429 nan 8.230 nan 0.000 0.432 331 A N -0.714 121.713 122.820 -0.656 0.000 2.070 331 A HA -0.245 4.056 4.320 -0.031 0.000 0.220 331 A C 2.204 179.164 177.584 -1.041 0.000 1.159 331 A CA 1.537 52.799 52.037 -1.291 0.000 0.656 331 A CB -0.505 18.145 19.000 -0.582 0.000 0.800 331 A HN 0.482 nan 8.150 nan 0.000 0.453 332 E N -0.156 119.722 120.200 -0.538 0.000 2.209 332 E HA -0.163 4.169 4.350 -0.031 0.000 0.196 332 E C 1.680 178.115 176.600 -0.274 0.000 0.993 332 E CA 0.788 56.997 56.400 -0.317 0.000 0.819 332 E CB -0.200 29.394 29.700 -0.177 0.000 0.745 332 E HN 0.702 nan 8.360 nan 0.000 0.477 333 L N -0.265 120.715 121.223 -0.404 0.000 2.141 333 L HA -0.143 4.179 4.340 -0.031 0.000 0.209 333 L C 1.906 178.747 176.870 -0.049 0.000 1.094 333 L CA 1.186 55.923 54.840 -0.173 0.000 0.763 333 L CB -0.190 41.765 42.059 -0.174 0.000 0.908 333 L HN 0.320 nan 8.230 nan 0.000 0.437 334 F N -3.756 116.079 119.950 -0.191 0.000 2.856 334 F HA 0.302 4.813 4.527 -0.027 0.000 0.338 334 F C 2.137 177.745 175.800 -0.319 0.000 1.005 334 F CA -0.605 57.193 58.000 -0.337 0.000 1.155 334 F CB -0.424 38.307 39.000 -0.447 0.000 1.010 334 F HN -0.336 nan 8.300 nan 0.000 0.587 335 R N 0.840 121.122 120.500 -0.364 0.000 2.096 335 R HA -0.167 4.154 4.340 -0.031 0.000 0.235 335 R C 2.079 178.364 176.300 -0.025 0.000 1.127 335 R CA 2.090 58.112 56.100 -0.129 0.000 0.968 335 R CB -0.938 29.253 30.300 -0.182 0.000 0.861 335 R HN 0.653 nan 8.270 nan 0.000 0.440 336 Y N 0.701 120.949 120.300 -0.086 0.000 2.403 336 Y HA -0.093 4.437 4.550 -0.033 0.000 0.291 336 Y C 1.834 177.738 175.900 0.008 0.000 1.143 336 Y CA 0.873 58.951 58.100 -0.036 0.000 1.257 336 Y CB -0.583 37.846 38.460 -0.051 0.000 0.984 336 Y HN 0.098 nan 8.280 nan 0.000 0.550 337 I N -0.890 119.304 120.570 -0.627 0.000 3.251 337 I HA 0.052 4.204 4.170 -0.031 0.000 0.277 337 I C 0.454 176.514 176.117 -0.095 0.000 1.268 337 I CA 0.151 61.178 61.300 -0.456 0.000 1.449 337 I CB -0.505 37.198 38.000 -0.495 0.000 1.083 337 I HN 0.085 nan 8.210 nan 0.000 0.464 338 N N 2.776 121.471 118.700 -0.008 0.000 2.411 338 N HA 0.180 4.902 4.740 -0.031 0.000 0.265 338 N C 1.052 176.592 175.510 0.050 0.000 1.266 338 N CA 1.426 54.552 53.050 0.127 0.000 0.889 338 N CB 0.278 38.872 38.487 0.180 0.000 1.069 338 N HN 0.553 nan 8.380 nan 0.000 0.476 339 G N 1.772 110.571 108.800 -0.003 0.000 2.176 339 G HA2 -0.246 3.696 3.960 -0.031 0.000 0.252 339 G HA3 -0.246 3.696 3.960 -0.031 0.000 0.252 339 G C 0.178 175.010 174.900 -0.113 0.000 1.024 339 G CA 0.744 45.694 45.100 -0.251 0.000 0.755 339 G HN 0.977 nan 8.290 nan 0.000 0.507 340 T N -3.628 110.909 114.554 -0.029 0.000 2.831 340 T HA 0.608 4.939 4.350 -0.031 0.000 0.287 340 T C 0.271 174.996 174.700 0.042 0.000 1.070 340 T CA 0.329 62.430 62.100 0.001 0.000 1.010 340 T CB 1.986 70.865 68.868 0.019 0.000 1.264 340 T HN 0.301 nan 8.240 nan 0.000 0.532 341 D N -0.525 119.906 120.400 0.052 0.000 2.460 341 D HA 0.216 4.838 4.640 -0.031 0.000 0.229 341 D C 0.275 176.658 176.300 0.139 0.000 1.170 341 D CA -0.407 53.644 54.000 0.084 0.000 0.827 341 D CB -1.239 39.589 40.800 0.048 0.000 0.973 341 D HN 0.511 nan 8.370 nan 0.000 0.496 342 C N -0.105 119.280 119.300 0.142 0.000 2.396 342 C HA 0.619 5.061 4.460 -0.031 0.000 0.359 342 C C 0.111 175.293 174.990 0.321 0.000 1.307 342 C CA -0.787 58.341 59.018 0.183 0.000 2.392 342 C CB 0.809 28.600 27.740 0.085 0.000 2.245 342 C HN 0.503 nan 8.230 nan 0.000 0.615 343 W N -0.096 121.248 121.300 0.072 0.000 3.083 343 W HA 0.558 5.203 4.660 -0.026 0.000 0.333 343 W C -0.660 175.917 176.519 0.096 0.000 1.217 343 W CA -0.411 56.995 57.345 0.102 0.000 1.170 343 W CB 2.152 31.783 29.460 0.286 0.000 1.437 343 W HN 0.812 nan 8.180 nan 0.000 0.557 344 S N 0.785 116.015 115.700 -0.783 0.000 2.638 344 S HA 0.778 5.229 4.470 -0.031 0.000 0.302 344 S C -0.373 174.071 174.600 -0.261 0.000 1.096 344 S CA -0.484 57.463 58.200 -0.422 0.000 0.953 344 S CB 1.979 64.907 63.200 -0.454 0.000 1.107 344 S HN 0.448 nan 8.310 nan 0.000 0.503 345 T N -0.803 113.776 114.554 0.042 0.000 2.940 345 T HA 0.760 5.091 4.350 -0.031 0.000 0.288 345 T C -0.654 174.230 174.700 0.307 0.000 1.033 345 T CA -0.855 61.422 62.100 0.294 0.000 1.033 345 T CB 0.794 69.930 68.868 0.446 0.000 1.079 345 T HN 0.588 nan 8.240 nan 0.000 0.496 346 I N 3.234 124.067 120.570 0.439 0.000 2.512 346 I HA 0.515 4.666 4.170 -0.031 0.000 0.287 346 I C -1.217 175.226 176.117 0.544 0.000 1.069 346 I CA -0.826 60.667 61.300 0.322 0.000 1.056 346 I CB 1.337 39.439 38.000 0.169 0.000 1.229 346 I HN 1.032 nan 8.210 nan 0.000 0.429 347 Y N 4.809 125.272 120.300 0.271 0.000 2.641 347 Y HA 0.589 5.123 4.550 -0.027 0.000 0.333 347 Y C -0.974 175.133 175.900 0.345 0.000 1.174 347 Y CA -1.067 57.223 58.100 0.317 0.000 1.057 347 Y CB 1.204 39.803 38.460 0.233 0.000 1.322 347 Y HN 0.293 nan 8.280 nan 0.000 0.457 348 L N 0.580 122.011 121.223 0.347 0.000 2.878 348 L HA 0.454 4.775 4.340 -0.031 0.000 0.253 348 L C -0.287 176.759 176.870 0.294 0.000 1.135 348 L CA 0.243 55.264 54.840 0.302 0.000 0.943 348 L CB 0.902 43.225 42.059 0.440 0.000 1.307 348 L HN 0.707 nan 8.230 nan 0.000 0.545 349 E N 0.818 121.209 120.200 0.320 0.000 2.343 349 E HA 0.451 4.783 4.350 -0.031 0.000 0.270 349 E C -1.309 175.251 176.600 -0.066 0.000 0.895 349 E CA -0.571 55.891 56.400 0.104 0.000 0.767 349 E CB 2.238 32.028 29.700 0.151 0.000 1.248 349 E HN 0.135 nan 8.360 nan 0.000 0.440 350 N N -0.950 117.443 118.700 -0.512 0.000 3.378 350 N HA 0.034 4.755 4.740 -0.031 0.000 0.294 350 N C 0.144 174.891 175.510 -1.272 0.000 1.544 350 N CA -0.650 51.896 53.050 -0.839 0.000 0.872 350 N CB 0.007 38.222 38.487 -0.454 0.000 1.670 350 N HN 0.536 nan 8.380 nan 0.000 0.551 351 H N -1.931 116.546 119.070 -0.988 0.000 2.556 351 H HA 0.215 4.753 4.556 -0.030 0.000 0.268 351 H C -0.731 174.331 175.328 -0.444 0.000 0.996 351 H CA 0.643 56.253 56.048 -0.730 0.000 1.157 351 H CB -0.194 29.317 29.762 -0.419 0.000 1.355 351 H HN 0.517 nan 8.280 nan 0.000 0.597 352 D N 0.546 120.402 120.400 -0.907 0.000 2.395 352 D HA 0.100 4.721 4.640 -0.031 0.000 0.213 352 D C 0.144 176.201 176.300 -0.405 0.000 1.110 352 D CA 0.166 53.799 54.000 -0.612 0.000 0.835 352 D CB 0.821 41.228 40.800 -0.654 0.000 0.965 352 D HN 0.291 nan 8.370 nan 0.000 0.505 353 Q N 0.801 120.359 119.800 -0.402 0.000 2.394 353 Q HA 0.389 4.710 4.340 -0.031 0.000 0.273 353 Q C -2.446 173.421 176.000 -0.221 0.000 1.089 353 Q CA -1.886 53.740 55.803 -0.296 0.000 0.812 353 Q CB 2.804 31.376 28.738 -0.276 0.000 1.353 353 Q HN -0.003 nan 8.270 nan 0.000 0.438 354 P HA 0.156 nan 4.420 nan 0.000 0.274 354 P C -0.394 176.784 177.300 -0.204 0.000 1.260 354 P CA -0.459 62.512 63.100 -0.216 0.000 0.793 354 P CB 0.773 32.262 31.700 -0.350 0.000 1.048 355 R N 0.386 120.755 120.500 -0.218 0.000 2.438 355 R HA 0.111 4.433 4.340 -0.031 0.000 0.287 355 R C 1.732 177.948 176.300 -0.140 0.000 1.077 355 R CA 0.087 56.114 56.100 -0.121 0.000 1.034 355 R CB -0.223 30.015 30.300 -0.103 0.000 0.993 355 R HN 0.588 nan 8.270 nan 0.000 0.459 356 S N 2.290 118.001 115.700 0.018 0.000 2.399 356 S HA -0.109 4.343 4.470 -0.031 0.000 0.231 356 S C 1.922 176.561 174.600 0.066 0.000 1.022 356 S CA 0.744 59.024 58.200 0.132 0.000 0.983 356 S CB -0.257 63.187 63.200 0.407 0.000 0.803 356 S HN 0.615 nan 8.310 nan 0.000 0.480 357 I N 1.859 122.450 120.570 0.034 0.000 2.226 357 I HA -0.158 3.993 4.170 -0.031 0.000 0.245 357 I C 2.738 178.770 176.117 -0.142 0.000 1.100 357 I CA 1.523 62.806 61.300 -0.028 0.000 1.374 357 I CB -0.920 37.054 38.000 -0.044 0.000 1.057 357 I HN 0.326 nan 8.210 nan 0.000 0.413 358 T N 0.411 114.844 114.554 -0.201 0.000 2.746 358 T HA -0.113 4.218 4.350 -0.031 0.000 0.267 358 T C 2.073 176.573 174.700 -0.333 0.000 1.039 358 T CA 1.065 63.006 62.100 -0.265 0.000 1.142 358 T CB -0.111 68.562 68.868 -0.324 0.000 0.866 358 T HN 0.213 nan 8.240 nan 0.000 0.444 359 R N -0.042 120.154 120.500 -0.506 0.000 2.075 359 R HA 0.095 4.416 4.340 -0.031 0.000 0.226 359 R C 1.384 177.191 176.300 -0.823 0.000 1.114 359 R CA 1.109 56.688 56.100 -0.868 0.000 0.972 359 R CB -0.298 29.058 30.300 -1.574 0.000 0.869 359 R HN 0.446 nan 8.270 nan 0.000 0.437 360 F N -1.750 118.104 119.950 -0.160 0.000 2.817 360 F HA 0.367 4.875 4.527 -0.032 0.000 0.333 360 F C 1.308 177.131 175.800 0.038 0.000 1.085 360 F CA -0.215 57.612 58.000 -0.288 0.000 1.170 360 F CB 0.163 38.763 39.000 -0.668 0.000 1.066 360 F HN -0.030 nan 8.300 nan 0.000 0.564 361 G N -0.856 108.023 108.800 0.131 0.000 3.247 361 G HA2 0.394 4.336 3.960 -0.031 0.000 0.163 361 G HA3 0.394 4.336 3.960 -0.031 0.000 0.163 361 G C -1.515 173.215 174.900 -0.284 0.000 1.206 361 G CA -0.075 45.001 45.100 -0.039 0.000 0.918 361 G HN -0.048 nan 8.290 nan 0.000 0.625 362 D N -0.245 119.793 120.400 -0.604 0.000 2.479 362 D HA 0.237 4.858 4.640 -0.031 0.000 0.246 362 D C -0.429 175.661 176.300 -0.350 0.000 1.336 362 D CA -0.568 53.171 54.000 -0.435 0.000 0.967 362 D CB 1.491 41.958 40.800 -0.554 0.000 1.275 362 D HN 0.261 nan 8.370 nan 0.000 0.577 363 D N 1.416 121.682 120.400 -0.224 0.000 2.328 363 D HA -0.011 4.610 4.640 -0.031 0.000 0.226 363 D C 0.301 176.513 176.300 -0.147 0.000 1.066 363 D CA -0.217 53.674 54.000 -0.181 0.000 0.861 363 D CB -0.258 40.445 40.800 -0.161 0.000 0.912 363 D HN 0.190 nan 8.370 nan 0.000 0.521 364 S N -0.205 115.408 115.700 -0.144 0.000 2.566 364 S HA 0.089 4.540 4.470 -0.031 0.000 0.280 364 S C -1.475 173.063 174.600 -0.104 0.000 1.343 364 S CA -0.830 57.308 58.200 -0.104 0.000 1.036 364 S CB 1.159 64.310 63.200 -0.082 0.000 0.866 364 S HN -0.147 nan 8.310 nan 0.000 0.526 365 P HA -0.157 nan 4.420 nan 0.000 0.217 365 P C 1.432 178.685 177.300 -0.078 0.000 1.151 365 P CA 1.451 64.508 63.100 -0.071 0.000 0.849 365 P CB 0.052 31.720 31.700 -0.054 0.000 0.787 366 K N -0.969 119.388 120.400 -0.071 0.000 2.057 366 K HA -0.107 4.194 4.320 -0.031 0.000 0.207 366 K C 1.105 177.642 176.600 -0.104 0.000 1.049 366 K CA 1.435 57.683 56.287 -0.065 0.000 0.931 366 K CB -0.135 32.346 32.500 -0.032 0.000 0.714 366 K HN 0.038 nan 8.250 nan 0.000 0.440 367 N N 0.055 118.657 118.700 -0.165 0.000 2.171 367 N HA 0.014 4.735 4.740 -0.031 0.000 0.212 367 N C 1.065 176.352 175.510 -0.372 0.000 1.184 367 N CA 0.091 52.960 53.050 -0.302 0.000 0.888 367 N CB 0.460 38.680 38.487 -0.446 0.000 1.038 367 N HN 0.325 nan 8.380 nan 0.000 0.517 368 R N 0.098 120.448 120.500 -0.249 0.000 2.115 368 R HA 0.044 4.366 4.340 -0.031 0.000 0.230 368 R C 1.304 177.496 176.300 -0.181 0.000 1.111 368 R CA 1.053 57.024 56.100 -0.215 0.000 0.976 368 R CB -0.636 29.580 30.300 -0.140 0.000 0.870 368 R HN -0.135 nan 8.270 nan 0.000 0.445 369 V N 1.420 121.235 119.914 -0.164 0.000 2.283 369 V HA -0.180 3.922 4.120 -0.031 0.000 0.243 369 V C 2.321 178.287 176.094 -0.213 0.000 1.039 369 V CA 1.501 63.714 62.300 -0.144 0.000 1.016 369 V CB -0.444 31.307 31.823 -0.120 0.000 0.650 369 V HN 0.226 nan 8.190 nan 0.000 0.449 370 I N 1.057 121.478 120.570 -0.247 0.000 2.286 370 I HA -0.205 3.947 4.170 -0.031 0.000 0.248 370 I C 2.640 178.612 176.117 -0.242 0.000 1.115 370 I CA 2.032 63.175 61.300 -0.262 0.000 1.392 370 I CB -0.308 37.580 38.000 -0.187 0.000 1.065 370 I HN 0.443 nan 8.210 nan 0.000 0.418 371 S N -0.353 115.139 115.700 -0.346 0.000 2.406 371 S HA 0.006 4.457 4.470 -0.031 0.000 0.228 371 S C 2.259 176.770 174.600 -0.148 0.000 1.020 371 S CA 0.601 58.587 58.200 -0.358 0.000 0.965 371 S CB -1.406 61.243 63.200 -0.918 0.000 0.798 371 S HN 0.461 nan 8.310 nan 0.000 0.488 372 G N 2.044 110.769 108.800 -0.126 0.000 2.418 372 G HA2 -0.159 3.783 3.960 -0.031 0.000 0.217 372 G HA3 -0.159 3.783 3.960 -0.031 0.000 0.217 372 G C 1.547 176.440 174.900 -0.011 0.000 1.158 372 G CA 0.797 45.911 45.100 0.023 0.000 0.771 372 G HN 0.586 nan 8.290 nan 0.000 0.545 373 K N -0.455 119.805 120.400 -0.232 0.000 2.097 373 K HA 0.035 4.337 4.320 -0.031 0.000 0.205 373 K C 2.340 178.726 176.600 -0.358 0.000 1.050 373 K CA 0.771 56.721 56.287 -0.561 0.000 0.938 373 K CB -0.278 31.512 32.500 -1.184 0.000 0.718 373 K HN 0.253 nan 8.250 nan 0.000 0.442 374 L N 1.569 122.661 121.223 -0.219 0.000 2.042 374 L HA -0.160 4.162 4.340 -0.031 0.000 0.210 374 L C 1.860 178.754 176.870 0.040 0.000 1.076 374 L CA 1.553 56.314 54.840 -0.132 0.000 0.749 374 L CB -0.313 41.646 42.059 -0.166 0.000 0.893 374 L HN 0.123 nan 8.230 nan 0.000 0.432 375 L N -1.438 119.891 121.223 0.177 0.000 2.083 375 L HA -0.183 4.138 4.340 -0.031 0.000 0.209 375 L C 2.690 179.710 176.870 0.249 0.000 1.083 375 L CA 1.390 56.459 54.840 0.381 0.000 0.752 375 L CB -0.716 41.630 42.059 0.479 0.000 0.899 375 L HN 0.356 nan 8.230 nan 0.000 0.433 376 S N -0.441 115.268 115.700 0.016 0.000 2.368 376 S HA -0.137 4.315 4.470 -0.031 0.000 0.224 376 S C 2.006 176.567 174.600 -0.066 0.000 1.029 376 S CA 1.186 59.118 58.200 -0.447 0.000 0.988 376 S CB -0.115 62.507 63.200 -0.964 0.000 0.838 376 S HN 0.174 nan 8.310 nan 0.000 0.462 377 V N 2.292 122.294 119.914 0.147 0.000 2.287 377 V HA -0.156 3.945 4.120 -0.031 0.000 0.248 377 V C 2.454 178.654 176.094 0.177 0.000 1.053 377 V CA 1.937 64.370 62.300 0.221 0.000 1.027 377 V CB -0.861 30.993 31.823 0.052 0.000 0.646 377 V HN 0.542 nan 8.190 nan 0.000 0.447 378 L N -0.110 121.208 121.223 0.158 0.000 1.989 378 L HA -0.173 4.148 4.340 -0.031 0.000 0.211 378 L C 2.224 179.192 176.870 0.163 0.000 1.071 378 L CA 2.023 56.959 54.840 0.161 0.000 0.749 378 L CB -0.637 41.548 42.059 0.209 0.000 0.890 378 L HN 0.212 nan 8.230 nan 0.000 0.431 379 L N -0.373 120.966 121.223 0.194 0.000 2.131 379 L HA -0.170 4.151 4.340 -0.031 0.000 0.210 379 L C 2.714 179.702 176.870 0.196 0.000 1.092 379 L CA 1.322 56.294 54.840 0.220 0.000 0.759 379 L CB -0.904 41.395 42.059 0.399 0.000 0.903 379 L HN 0.582 nan 8.230 nan 0.000 0.435 380 S N 0.247 116.057 115.700 0.184 0.000 2.419 380 S HA -0.155 4.297 4.470 -0.031 0.000 0.235 380 S C 1.821 176.528 174.600 0.180 0.000 1.019 380 S CA 1.004 59.316 58.200 0.187 0.000 0.982 380 S CB -0.210 63.124 63.200 0.224 0.000 0.789 380 S HN 0.371 nan 8.310 nan 0.000 0.490 381 A N 0.227 123.169 122.820 0.203 0.000 2.348 381 A HA 0.577 4.879 4.320 -0.031 0.000 0.224 381 A C 0.622 178.248 177.584 0.071 0.000 1.227 381 A CA -0.412 51.750 52.037 0.209 0.000 0.885 381 A CB -0.059 19.143 19.000 0.336 0.000 0.933 381 A HN 0.510 nan 8.150 nan 0.000 0.506 382 L N 0.692 121.882 121.223 -0.055 0.000 2.325 382 L HA 0.315 4.637 4.340 -0.031 0.000 0.279 382 L C 0.029 176.691 176.870 -0.348 0.000 1.054 382 L CA -0.593 54.045 54.840 -0.337 0.000 0.804 382 L CB 1.596 43.401 42.059 -0.422 0.000 1.200 382 L HN -0.020 nan 8.230 nan 0.000 0.436 383 T N 1.972 116.189 114.554 -0.562 0.000 2.870 383 T HA 0.516 4.848 4.350 -0.031 0.000 0.300 383 T C 0.385 174.776 174.700 -0.514 0.000 0.989 383 T CA 0.369 62.199 62.100 -0.449 0.000 1.139 383 T CB 0.962 69.562 68.868 -0.447 0.000 0.920 383 T HN 0.946 nan 8.240 nan 0.000 0.537 384 G N 2.098 110.625 108.800 -0.455 0.000 2.353 384 G HA2 0.113 4.054 3.960 -0.031 0.000 0.424 384 G HA3 0.113 4.054 3.960 -0.031 0.000 0.424 384 G C -0.638 174.354 174.900 0.154 0.000 1.320 384 G CA -1.146 43.658 45.100 -0.494 0.000 0.995 384 G HN 0.643 nan 8.290 nan 0.000 0.580 385 T N 1.105 115.892 114.554 0.389 0.000 2.752 385 T HA 0.410 4.742 4.350 -0.031 0.000 0.295 385 T C 0.433 175.368 174.700 0.392 0.000 0.923 385 T CA 0.099 62.476 62.100 0.462 0.000 1.112 385 T CB 0.881 70.070 68.868 0.535 0.000 0.884 385 T HN 0.813 nan 8.240 nan 0.000 0.525 386 L N 5.518 126.920 121.223 0.299 0.000 2.331 386 L HA 0.424 4.746 4.340 -0.031 0.000 0.278 386 L C -1.255 175.788 176.870 0.289 0.000 1.106 386 L CA -0.292 54.758 54.840 0.349 0.000 0.824 386 L CB -0.044 42.192 42.059 0.295 0.000 1.142 386 L HN 0.510 nan 8.230 nan 0.000 0.443 387 Y N 3.878 124.439 120.300 0.436 0.000 2.364 387 Y HA 0.625 5.157 4.550 -0.031 0.000 0.340 387 Y C -0.245 175.846 175.900 0.320 0.000 0.975 387 Y CA -0.803 57.554 58.100 0.429 0.000 1.089 387 Y CB 2.006 40.721 38.460 0.425 0.000 1.192 387 Y HN 0.289 nan 8.280 nan 0.000 0.454 388 V N 4.127 124.235 119.914 0.324 0.000 2.448 388 V HA 0.255 4.356 4.120 -0.031 0.000 0.295 388 V C -1.077 174.995 176.094 -0.036 0.000 1.025 388 V CA -1.154 61.193 62.300 0.079 0.000 0.859 388 V CB 1.378 33.144 31.823 -0.094 0.000 0.988 388 V HN 0.629 nan 8.190 nan 0.000 0.431 389 Y N 4.360 124.552 120.300 -0.181 0.000 2.334 389 Y HA 0.435 4.967 4.550 -0.030 0.000 0.328 389 Y C 0.721 176.386 175.900 -0.392 0.000 1.130 389 Y CA -1.102 56.819 58.100 -0.298 0.000 1.163 389 Y CB 1.313 39.687 38.460 -0.143 0.000 1.207 389 Y HN 0.809 nan 8.280 nan 0.000 0.471 390 Q N 4.027 123.012 119.800 -1.359 0.000 2.308 390 Q HA 0.256 4.577 4.340 -0.031 0.000 0.313 390 Q C 0.862 176.596 176.000 -0.444 0.000 1.075 390 Q CA 0.932 56.263 55.803 -0.787 0.000 0.995 390 Q CB -0.040 28.393 28.738 -0.507 0.000 1.107 390 Q HN 1.144 nan 8.270 nan 0.000 0.380 391 G N 2.068 110.794 108.800 -0.124 0.000 2.268 391 G HA2 -0.427 3.515 3.960 -0.031 0.000 0.240 391 G HA3 -0.427 3.515 3.960 -0.031 0.000 0.240 391 G C 0.794 175.690 174.900 -0.007 0.000 1.010 391 G CA 0.425 45.487 45.100 -0.063 0.000 0.618 391 G HN 0.719 nan 8.290 nan 0.000 0.516 392 Q N 0.683 120.470 119.800 -0.022 0.000 2.135 392 Q HA -0.162 4.160 4.340 -0.031 0.000 0.204 392 Q C 2.448 178.410 176.000 -0.063 0.000 0.981 392 Q CA 2.082 57.892 55.803 0.013 0.000 0.856 392 Q CB -0.202 28.532 28.738 -0.007 0.000 0.902 392 Q HN 0.749 nan 8.270 nan 0.000 0.425 393 E N 0.248 120.327 120.200 -0.201 0.000 2.418 393 E HA -0.160 4.172 4.350 -0.031 0.000 0.197 393 E C 1.500 178.187 176.600 0.145 0.000 1.026 393 E CA 0.708 56.962 56.400 -0.243 0.000 0.862 393 E CB -0.145 29.460 29.700 -0.159 0.000 0.799 393 E HN 0.510 nan 8.360 nan 0.000 0.518 394 L N 0.123 121.415 121.223 0.116 0.000 2.567 394 L HA 0.249 4.571 4.340 -0.031 0.000 0.225 394 L C 1.243 178.194 176.870 0.134 0.000 1.119 394 L CA 0.310 55.226 54.840 0.127 0.000 0.871 394 L CB -0.149 41.940 42.059 0.050 0.000 1.036 394 L HN 0.292 nan 8.230 nan 0.000 0.459 395 G N 1.062 109.962 108.800 0.167 0.000 2.198 395 G HA2 -0.330 3.611 3.960 -0.031 0.000 0.257 395 G HA3 -0.330 3.611 3.960 -0.031 0.000 0.257 395 G C 0.184 175.125 174.900 0.068 0.000 1.042 395 G CA 0.244 45.428 45.100 0.139 0.000 0.791 395 G HN 0.395 nan 8.290 nan 0.000 0.502 396 Q N 0.100 119.935 119.800 0.058 0.000 2.386 396 Q HA 0.497 4.818 4.340 -0.031 0.000 0.282 396 Q C 0.930 176.929 176.000 -0.000 0.000 1.050 396 Q CA 0.534 56.352 55.803 0.026 0.000 0.918 396 Q CB 0.358 29.112 28.738 0.027 0.000 1.266 396 Q HN 1.107 nan 8.270 nan 0.000 0.423 397 I N -0.431 120.120 120.570 -0.033 0.000 3.067 397 I HA 0.588 4.740 4.170 -0.031 0.000 0.312 397 I C -0.445 175.594 176.117 -0.131 0.000 1.073 397 I CA -1.510 59.735 61.300 -0.090 0.000 1.016 397 I CB 1.717 39.659 38.000 -0.097 0.000 1.227 397 I HN 0.386 nan 8.210 nan 0.000 0.456 398 N N 2.180 120.729 118.700 -0.251 0.000 2.395 398 N HA 0.175 4.897 4.740 -0.031 0.000 0.246 398 N C -0.576 174.791 175.510 -0.237 0.000 1.246 398 N CA 0.069 52.883 53.050 -0.392 0.000 0.879 398 N CB 0.120 38.147 38.487 -0.767 0.000 1.098 398 N HN 0.522 nan 8.380 nan 0.000 0.444 399 F N -0.320 119.572 119.950 -0.096 0.000 2.403 399 F HA 0.531 5.041 4.527 -0.029 0.000 0.320 399 F C 0.382 176.022 175.800 -0.267 0.000 1.176 399 F CA -0.469 57.312 58.000 -0.366 0.000 1.206 399 F CB 0.457 38.837 39.000 -1.034 0.000 1.235 399 F HN -0.004 nan 8.300 nan 0.000 0.565 400 K N 0.797 121.274 120.400 0.128 0.000 2.371 400 K HA 0.297 4.598 4.320 -0.031 0.000 0.251 400 K C -0.650 176.122 176.600 0.287 0.000 0.934 400 K CA -0.965 55.407 56.287 0.142 0.000 0.798 400 K CB 1.451 33.994 32.500 0.072 0.000 1.204 400 K HN 0.858 nan 8.250 nan 0.000 0.427 401 N N 0.229 119.081 118.700 0.255 0.000 2.747 401 N HA -0.187 4.534 4.740 -0.031 0.000 0.249 401 N C -1.203 174.519 175.510 0.353 0.000 1.107 401 N CA 0.505 53.704 53.050 0.247 0.000 0.707 401 N CB -0.844 37.733 38.487 0.149 0.000 1.054 401 N HN 0.469 nan 8.380 nan 0.000 0.555 402 W N 1.366 122.718 121.300 0.086 0.000 2.311 402 W HA 0.346 4.989 4.660 -0.029 0.000 0.310 402 W C -1.717 174.870 176.519 0.114 0.000 1.274 402 W CA -1.889 55.437 57.345 -0.033 0.000 1.215 402 W CB -0.366 28.920 29.460 -0.289 0.000 1.227 402 W HN -0.035 nan 8.180 nan 0.000 0.523 403 P HA -0.041 nan 4.420 nan 0.000 0.269 403 P C 0.914 178.394 177.300 0.300 0.000 1.215 403 P CA -0.215 62.989 63.100 0.174 0.000 0.780 403 P CB 0.921 32.641 31.700 0.033 0.000 0.898 404 V N 1.990 122.035 119.914 0.220 0.000 2.469 404 V HA -0.227 3.875 4.120 -0.031 0.000 0.251 404 V C 1.958 178.155 176.094 0.173 0.000 1.064 404 V CA 2.246 64.642 62.300 0.159 0.000 1.066 404 V CB -1.002 30.827 31.823 0.010 0.000 0.667 404 V HN 0.693 nan 8.190 nan 0.000 0.461 405 E N -0.407 119.836 120.200 0.072 0.000 2.338 405 E HA -0.270 4.061 4.350 -0.031 0.000 0.197 405 E C 1.935 178.596 176.600 0.101 0.000 1.007 405 E CA 1.177 57.598 56.400 0.035 0.000 0.849 405 E CB -0.354 29.339 29.700 -0.012 0.000 0.774 405 E HN 0.588 nan 8.360 nan 0.000 0.506 406 K N 0.036 120.504 120.400 0.113 0.000 2.296 406 K HA 0.019 4.321 4.320 -0.031 0.000 0.200 406 K C 0.086 176.875 176.600 0.315 0.000 1.048 406 K CA 0.119 56.411 56.287 0.009 0.000 0.966 406 K CB -0.010 32.194 32.500 -0.494 0.000 0.754 406 K HN 0.125 nan 8.250 nan 0.000 0.466 407 Y N 1.613 122.072 120.300 0.266 0.000 2.526 407 Y HA -0.104 4.427 4.550 -0.031 0.000 0.330 407 Y C 1.446 177.447 175.900 0.168 0.000 1.156 407 Y CA -0.318 57.975 58.100 0.321 0.000 1.419 407 Y CB 0.681 39.263 38.460 0.205 0.000 1.250 407 Y HN 0.167 nan 8.280 nan 0.000 0.540 408 E N -0.569 119.689 120.200 0.096 0.000 2.250 408 E HA -0.046 4.286 4.350 -0.031 0.000 0.192 408 E C -0.070 176.526 176.600 -0.006 0.000 0.986 408 E CA 0.241 56.595 56.400 -0.078 0.000 0.849 408 E CB -0.018 29.388 29.700 -0.490 0.000 0.797 408 E HN 0.444 nan 8.360 nan 0.000 0.482 409 D N 0.766 121.171 120.400 0.007 0.000 2.450 409 D HA -0.077 4.545 4.640 -0.031 0.000 0.247 409 D C 1.089 177.372 176.300 -0.028 0.000 1.162 409 D CA 0.036 54.036 54.000 -0.000 0.000 0.879 409 D CB 1.667 42.484 40.800 0.027 0.000 1.163 409 D HN -0.009 nan 8.370 nan 0.000 0.472 410 V N 4.343 124.201 119.914 -0.093 0.000 2.469 410 V HA -0.211 3.890 4.120 -0.031 0.000 0.251 410 V C 1.977 177.918 176.094 -0.255 0.000 1.064 410 V CA 2.467 64.686 62.300 -0.135 0.000 1.066 410 V CB -0.334 31.409 31.823 -0.134 0.000 0.667 410 V HN 0.724 nan 8.190 nan 0.000 0.461 411 E N -0.590 119.333 120.200 -0.462 0.000 2.110 411 E HA -0.202 4.130 4.350 -0.031 0.000 0.193 411 E C 2.122 178.726 176.600 0.007 0.000 0.988 411 E CA 1.664 57.879 56.400 -0.309 0.000 0.804 411 E CB -0.026 29.562 29.700 -0.187 0.000 0.745 411 E HN 0.598 nan 8.360 nan 0.000 0.458 412 I N 0.839 121.409 120.570 0.001 0.000 2.277 412 I HA -0.165 3.986 4.170 -0.031 0.000 0.243 412 I C 2.472 178.691 176.117 0.170 0.000 1.094 412 I CA 1.095 62.447 61.300 0.086 0.000 1.393 412 I CB -1.108 36.888 38.000 -0.006 0.000 1.078 412 I HN 0.117 nan 8.210 nan 0.000 0.417 413 R N 0.766 121.325 120.500 0.099 0.000 2.073 413 R HA -0.171 4.151 4.340 -0.031 0.000 0.234 413 R C 2.036 178.421 176.300 0.143 0.000 1.134 413 R CA 1.583 57.748 56.100 0.108 0.000 0.952 413 R CB -0.312 30.032 30.300 0.075 0.000 0.850 413 R HN 0.381 nan 8.270 nan 0.000 0.433 414 N N 0.423 119.198 118.700 0.126 0.000 2.188 414 N HA -0.106 4.615 4.740 -0.031 0.000 0.184 414 N C 1.364 176.943 175.510 0.115 0.000 1.018 414 N CA 0.977 54.113 53.050 0.143 0.000 0.858 414 N CB -0.357 38.253 38.487 0.205 0.000 0.989 414 N HN 0.202 nan 8.380 nan 0.000 0.426 415 N N -0.057 118.709 118.700 0.111 0.000 2.188 415 N HA -0.142 4.579 4.740 -0.031 0.000 0.184 415 N C 1.628 176.960 175.510 -0.297 0.000 1.018 415 N CA 0.549 53.587 53.050 -0.021 0.000 0.858 415 N CB -0.316 38.233 38.487 0.104 0.000 0.989 415 N HN 0.336 nan 8.380 nan 0.000 0.426 416 Y N 2.033 122.125 120.300 -0.347 0.000 2.128 416 Y HA -0.173 4.358 4.550 -0.031 0.000 0.284 416 Y C 1.926 177.737 175.900 -0.148 0.000 1.154 416 Y CA 1.871 59.784 58.100 -0.312 0.000 1.149 416 Y CB -0.419 38.029 38.460 -0.020 0.000 0.976 416 Y HN 0.136 nan 8.280 nan 0.000 0.505 417 N N -0.255 118.534 118.700 0.149 0.000 2.166 417 N HA -0.171 4.550 4.740 -0.031 0.000 0.186 417 N C 1.941 177.446 175.510 -0.009 0.000 1.019 417 N CA 0.785 53.895 53.050 0.099 0.000 0.856 417 N CB -0.299 38.272 38.487 0.140 0.000 0.993 417 N HN 0.460 nan 8.380 nan 0.000 0.426 418 A N 1.157 123.961 122.820 -0.028 0.000 1.898 418 A HA -0.087 4.214 4.320 -0.031 0.000 0.216 418 A C 2.108 179.636 177.584 -0.094 0.000 1.181 418 A CA 0.988 53.009 52.037 -0.027 0.000 0.620 418 A CB -0.556 18.444 19.000 -0.000 0.000 0.819 418 A HN 0.179 nan 8.150 nan 0.000 0.442 419 I N -0.627 119.840 120.570 -0.173 0.000 2.202 419 I HA -0.253 3.898 4.170 -0.031 0.000 0.242 419 I C 2.511 178.545 176.117 -0.139 0.000 1.091 419 I CA 1.792 63.014 61.300 -0.130 0.000 1.368 419 I CB -0.251 37.601 38.000 -0.246 0.000 1.058 419 I HN 0.362 nan 8.210 nan 0.000 0.410 420 K N 1.082 121.341 120.400 -0.235 0.000 2.044 420 K HA -0.291 4.011 4.320 -0.031 0.000 0.210 420 K C 2.157 178.703 176.600 -0.090 0.000 1.049 420 K CA 2.001 58.184 56.287 -0.175 0.000 0.927 420 K CB -0.142 32.254 32.500 -0.174 0.000 0.713 420 K HN 0.290 nan 8.250 nan 0.000 0.443 421 E N 0.245 120.401 120.200 -0.074 0.000 2.047 421 E HA -0.213 4.119 4.350 -0.031 0.000 0.191 421 E C 1.649 178.180 176.600 -0.114 0.000 0.987 421 E CA 1.430 57.798 56.400 -0.053 0.000 0.799 421 E CB 0.116 29.812 29.700 -0.007 0.000 0.752 421 E HN 0.417 nan 8.360 nan 0.000 0.449 422 E N -1.188 118.883 120.200 -0.214 0.000 2.122 422 E HA -0.082 4.250 4.350 -0.031 0.000 0.190 422 E C 1.652 177.927 176.600 -0.542 0.000 0.977 422 E CA 0.696 56.830 56.400 -0.442 0.000 0.820 422 E CB 0.218 29.507 29.700 -0.685 0.000 0.770 422 E HN 0.409 nan 8.360 nan 0.000 0.462 423 H N -1.491 117.533 119.070 -0.076 0.000 3.457 423 H HA 0.297 4.835 4.556 -0.030 0.000 0.255 423 H C 0.691 175.984 175.328 -0.058 0.000 1.082 423 H CA 0.811 56.819 56.048 -0.067 0.000 1.189 423 H CB 1.717 31.436 29.762 -0.072 0.000 1.511 423 H HN 0.162 nan 8.280 nan 0.000 0.527 424 G N 1.442 110.253 108.800 0.019 0.000 2.697 424 G HA2 -0.198 3.743 3.960 -0.031 0.000 0.686 424 G HA3 -0.198 3.743 3.960 -0.031 0.000 0.686 424 G C 0.367 175.247 174.900 -0.033 0.000 1.179 424 G CA 0.037 45.135 45.100 -0.004 0.000 0.765 424 G HN 0.247 nan 8.290 nan 0.000 0.649 425 E N 0.238 120.411 120.200 -0.045 0.000 2.110 425 E HA -0.143 4.189 4.350 -0.031 0.000 0.193 425 E C 1.196 177.786 176.600 -0.015 0.000 0.988 425 E CA 1.102 57.461 56.400 -0.068 0.000 0.804 425 E CB 0.057 29.760 29.700 0.005 0.000 0.745 425 E HN 0.370 nan 8.360 nan 0.000 0.458 426 N N 0.670 119.377 118.700 0.013 0.000 2.801 426 N HA 0.058 4.779 4.740 -0.031 0.000 0.235 426 N C -1.790 173.733 175.510 0.022 0.000 1.069 426 N CA -0.041 53.025 53.050 0.027 0.000 0.946 426 N CB 0.640 39.147 38.487 0.033 0.000 1.212 426 N HN 0.100 nan 8.380 nan 0.000 0.509 427 S N 0.763 116.475 115.700 0.021 0.000 2.607 427 S HA 0.285 4.736 4.470 -0.031 0.000 0.273 427 S C 0.835 175.443 174.600 0.013 0.000 1.148 427 S CA -0.684 57.527 58.200 0.017 0.000 0.833 427 S CB 1.873 65.089 63.200 0.027 0.000 1.130 427 S HN 0.191 nan 8.310 nan 0.000 0.470 428 E N 1.001 121.201 120.200 -0.001 0.000 2.110 428 E HA -0.136 4.195 4.350 -0.031 0.000 0.193 428 E C 1.334 177.929 176.600 -0.007 0.000 0.988 428 E CA 2.033 58.432 56.400 -0.002 0.000 0.804 428 E CB -0.363 29.329 29.700 -0.014 0.000 0.745 428 E HN 0.718 nan 8.360 nan 0.000 0.458 429 E N -0.418 119.741 120.200 -0.068 0.000 2.051 429 E HA -0.170 4.162 4.350 -0.031 0.000 0.192 429 E C 1.850 178.478 176.600 0.048 0.000 0.991 429 E CA 1.579 57.922 56.400 -0.096 0.000 0.799 429 E CB -0.321 29.137 29.700 -0.403 0.000 0.748 429 E HN 0.277 nan 8.360 nan 0.000 0.449 430 M N 0.832 120.454 119.600 0.036 0.000 2.117 430 M HA -0.129 4.333 4.480 -0.031 0.000 0.262 430 M C 1.497 177.902 176.300 0.176 0.000 1.065 430 M CA 1.742 57.096 55.300 0.089 0.000 1.114 430 M CB 0.021 32.620 32.600 -0.003 0.000 1.361 430 M HN -0.122 nan 8.290 nan 0.000 0.408 431 K N -0.494 119.973 120.400 0.111 0.000 2.057 431 K HA -0.147 4.155 4.320 -0.031 0.000 0.207 431 K C 2.062 178.730 176.600 0.112 0.000 1.049 431 K CA 1.213 57.561 56.287 0.102 0.000 0.931 431 K CB -0.209 32.330 32.500 0.065 0.000 0.714 431 K HN 0.197 nan 8.250 nan 0.000 0.440 432 K N 0.341 120.814 120.400 0.121 0.000 2.057 432 K HA -0.138 4.163 4.320 -0.031 0.000 0.207 432 K C 2.024 178.729 176.600 0.173 0.000 1.049 432 K CA 1.126 57.487 56.287 0.124 0.000 0.931 432 K CB -0.363 32.210 32.500 0.123 0.000 0.714 432 K HN 0.119 nan 8.250 nan 0.000 0.440 433 F N 2.079 122.090 119.950 0.101 0.000 2.069 433 F HA -0.183 4.326 4.527 -0.031 0.000 0.298 433 F C 2.017 177.849 175.800 0.053 0.000 1.113 433 F CA 1.328 59.395 58.000 0.112 0.000 1.214 433 F CB -0.425 38.668 39.000 0.154 0.000 0.978 433 F HN -0.118 nan 8.300 nan 0.000 0.474 434 L N 0.141 121.387 121.223 0.037 0.000 2.079 434 L HA -0.226 4.095 4.340 -0.031 0.000 0.210 434 L C 2.539 179.357 176.870 -0.087 0.000 1.081 434 L CA 1.897 56.691 54.840 -0.077 0.000 0.752 434 L CB -0.937 41.178 42.059 0.093 0.000 0.896 434 L HN 0.303 nan 8.230 nan 0.000 0.433 435 E N 0.583 120.769 120.200 -0.024 0.000 2.058 435 E HA -0.262 4.069 4.350 -0.031 0.000 0.194 435 E C 2.213 178.779 176.600 -0.057 0.000 0.997 435 E CA 1.370 57.758 56.400 -0.020 0.000 0.801 435 E CB 0.008 29.710 29.700 0.005 0.000 0.746 435 E HN 0.463 nan 8.360 nan 0.000 0.450 436 A N 1.659 124.430 122.820 -0.082 0.000 1.930 436 A HA -0.122 4.180 4.320 -0.031 0.000 0.217 436 A C 2.276 179.826 177.584 -0.057 0.000 1.175 436 A CA 1.332 53.325 52.037 -0.073 0.000 0.627 436 A CB -0.865 18.107 19.000 -0.046 0.000 0.815 436 A HN 0.561 nan 8.150 nan 0.000 0.443 437 I N -2.584 117.860 120.570 -0.209 0.000 2.361 437 I HA -0.107 4.044 4.170 -0.031 0.000 0.251 437 I C 2.269 178.433 176.117 0.077 0.000 1.133 437 I CA 1.448 62.627 61.300 -0.202 0.000 1.413 437 I CB -0.505 37.047 38.000 -0.747 0.000 1.073 437 I HN 0.169 nan 8.210 nan 0.000 0.424 438 A N 1.151 124.007 122.820 0.060 0.000 2.070 438 A HA -0.104 4.198 4.320 -0.031 0.000 0.220 438 A C 2.213 179.750 177.584 -0.079 0.000 1.159 438 A CA 1.853 53.971 52.037 0.135 0.000 0.656 438 A CB -0.561 18.483 19.000 0.073 0.000 0.800 438 A HN 0.574 nan 8.150 nan 0.000 0.453 439 L N -1.655 119.483 121.223 -0.141 0.000 2.388 439 L HA 0.281 4.603 4.340 -0.031 0.000 0.209 439 L C 1.546 178.220 176.870 -0.326 0.000 1.061 439 L CA 1.211 55.872 54.840 -0.298 0.000 0.834 439 L CB 0.136 42.067 42.059 -0.213 0.000 1.029 439 L HN 0.238 nan 8.230 nan 0.000 0.473 440 I N -1.442 119.050 120.570 -0.131 0.000 4.035 440 I HA 0.168 4.320 4.170 -0.031 0.000 0.321 440 I C 1.054 177.219 176.117 0.080 0.000 1.289 440 I CA 0.211 61.438 61.300 -0.122 0.000 1.236 440 I CB -0.539 37.305 38.000 -0.261 0.000 1.076 440 I HN 0.132 nan 8.210 nan 0.000 0.418 441 S N 1.765 117.649 115.700 0.307 0.000 2.558 441 S HA 0.003 4.454 4.470 -0.031 0.000 0.288 441 S C 1.632 176.352 174.600 0.200 0.000 1.318 441 S CA -0.130 58.274 58.200 0.339 0.000 1.056 441 S CB 0.616 64.042 63.200 0.375 0.000 0.853 441 S HN 0.247 nan 8.310 nan 0.000 0.505 442 R N 2.626 123.205 120.500 0.132 0.000 2.159 442 R HA -0.103 4.219 4.340 -0.031 0.000 0.237 442 R C 1.002 177.314 176.300 0.020 0.000 1.131 442 R CA 1.457 57.559 56.100 0.003 0.000 0.982 442 R CB -0.328 29.958 30.300 -0.023 0.000 0.868 442 R HN 0.627 nan 8.270 nan 0.000 0.453 443 D N -0.069 120.393 120.400 0.103 0.000 2.264 443 D HA -0.103 4.519 4.640 -0.031 0.000 0.208 443 D C 1.569 177.957 176.300 0.146 0.000 0.966 443 D CA 0.905 55.018 54.000 0.189 0.000 0.864 443 D CB -0.160 40.848 40.800 0.345 0.000 0.933 443 D HN 0.373 nan 8.370 nan 0.000 0.499 444 H N -0.319 118.708 119.070 -0.072 0.000 2.545 444 H HA 0.062 4.601 4.556 -0.030 0.000 0.282 444 H C 1.645 176.913 175.328 -0.099 0.000 1.020 444 H CA 1.008 56.862 56.048 -0.323 0.000 1.243 444 H CB 0.270 29.703 29.762 -0.548 0.000 1.377 444 H HN 0.108 nan 8.280 nan 0.000 0.581 445 A N 0.593 123.442 122.820 0.048 0.000 2.195 445 A HA 0.059 4.361 4.320 -0.031 0.000 0.210 445 A C 2.090 179.779 177.584 0.175 0.000 1.165 445 A CA 0.030 52.118 52.037 0.085 0.000 0.806 445 A CB 0.183 19.069 19.000 -0.190 0.000 0.847 445 A HN 0.218 nan 8.150 nan 0.000 0.482 446 R N 0.138 120.750 120.500 0.186 0.000 2.437 446 R HA 0.093 4.415 4.340 -0.031 0.000 0.257 446 R C 0.262 176.833 176.300 0.453 0.000 0.927 446 R CA 0.581 56.857 56.100 0.293 0.000 1.078 446 R CB 0.242 30.715 30.300 0.289 0.000 1.161 446 R HN 0.518 nan 8.270 nan 0.000 0.529 447 T N 0.196 114.903 114.554 0.256 0.000 2.900 447 T HA 0.208 4.540 4.350 -0.031 0.000 0.307 447 T C -2.400 172.266 174.700 -0.057 0.000 1.065 447 T CA -1.656 60.440 62.100 -0.007 0.000 1.105 447 T CB 1.011 69.812 68.868 -0.112 0.000 0.979 447 T HN -0.203 nan 8.240 nan 0.000 0.544 448 P HA 0.081 nan 4.420 nan 0.000 0.265 448 P C -0.094 177.049 177.300 -0.263 0.000 1.187 448 P CA -0.368 62.416 63.100 -0.528 0.000 0.766 448 P CB 0.238 31.254 31.700 -1.139 0.000 0.820 449 M N 3.194 122.711 119.600 -0.139 0.000 2.251 449 M HA -0.042 4.419 4.480 -0.031 0.000 0.343 449 M C -0.147 175.945 176.300 -0.346 0.000 1.245 449 M CA 1.188 56.357 55.300 -0.217 0.000 1.061 449 M CB -0.221 32.250 32.600 -0.215 0.000 1.723 449 M HN 0.247 nan 8.290 nan 0.000 0.449 450 Q N 4.141 123.683 119.800 -0.429 0.000 2.430 450 Q HA 0.148 4.469 4.340 -0.031 0.000 0.245 450 Q C -0.469 175.296 176.000 -0.390 0.000 1.021 450 Q CA -0.014 55.623 55.803 -0.277 0.000 0.867 450 Q CB 0.515 29.202 28.738 -0.084 0.000 1.210 450 Q HN 0.916 nan 8.270 nan 0.000 0.487 451 W N 1.124 122.372 121.300 -0.086 0.000 2.812 451 W HA 0.013 4.655 4.660 -0.030 0.000 0.263 451 W C 0.918 177.403 176.519 -0.058 0.000 1.284 451 W CA 0.137 57.409 57.345 -0.121 0.000 1.430 451 W CB 0.805 30.165 29.460 -0.167 0.000 1.088 451 W HN 0.499 nan 8.180 nan 0.000 0.623 452 S N -1.672 114.121 115.700 0.156 0.000 2.672 452 S HA 0.395 4.846 4.470 -0.031 0.000 0.271 452 S C 0.045 174.749 174.600 0.174 0.000 1.171 452 S CA -0.929 57.354 58.200 0.138 0.000 0.817 452 S CB 1.714 64.984 63.200 0.116 0.000 1.150 452 S HN 0.035 nan 8.310 nan 0.000 0.478 453 R N 0.335 120.955 120.500 0.199 0.000 2.310 453 R HA 0.216 4.538 4.340 -0.031 0.000 0.202 453 R C 0.304 176.799 176.300 0.325 0.000 0.933 453 R CA 0.018 56.308 56.100 0.317 0.000 1.054 453 R CB -0.140 30.268 30.300 0.181 0.000 0.985 453 R HN 0.771 nan 8.270 nan 0.000 0.489 454 E N 1.671 121.976 120.200 0.175 0.000 2.465 454 E HA -0.082 4.250 4.350 -0.031 0.000 0.260 454 E C -0.614 176.071 176.600 0.140 0.000 0.980 454 E CA 0.199 56.672 56.400 0.121 0.000 0.927 454 E CB 0.606 30.336 29.700 0.050 0.000 0.934 454 E HN 0.056 nan 8.360 nan 0.000 0.459 455 E N 4.950 125.253 120.200 0.171 0.000 2.331 455 E HA 0.087 4.418 4.350 -0.031 0.000 0.272 455 E C -1.671 174.974 176.600 0.074 0.000 1.036 455 E CA -1.690 54.820 56.400 0.184 0.000 0.864 455 E CB 1.197 30.995 29.700 0.164 0.000 1.035 455 E HN 0.494 nan 8.360 nan 0.000 0.408 456 P HA 0.159 nan 4.420 nan 0.000 0.267 456 P C 0.123 177.355 177.300 -0.113 0.000 1.289 456 P CA 0.186 63.337 63.100 0.085 0.000 0.866 456 P CB 0.640 32.383 31.700 0.071 0.000 1.309 457 N N 0.496 119.094 118.700 -0.171 0.000 2.203 457 N HA 0.226 4.948 4.740 -0.031 0.000 0.207 457 N C 0.769 176.108 175.510 -0.286 0.000 1.130 457 N CA 0.397 53.337 53.050 -0.183 0.000 0.861 457 N CB 0.100 38.593 38.487 0.010 0.000 1.005 457 N HN -0.013 nan 8.380 nan 0.000 0.507 458 A N 0.217 122.727 122.820 -0.517 0.000 2.832 458 A HA -0.115 4.186 4.320 -0.031 0.000 0.280 458 A C 1.454 179.008 177.584 -0.051 0.000 1.464 458 A CA 1.479 53.229 52.037 -0.479 0.000 0.804 458 A CB -2.044 16.442 19.000 -0.858 0.000 1.020 458 A HN 0.758 nan 8.150 nan 0.000 0.563 459 G N -2.899 105.909 108.800 0.013 0.000 2.184 459 G HA2 -0.341 3.601 3.960 -0.031 0.000 0.264 459 G HA3 -0.341 3.601 3.960 -0.031 0.000 0.264 459 G C 0.809 175.796 174.900 0.145 0.000 0.975 459 G CA 1.311 46.460 45.100 0.081 0.000 0.642 459 G HN 1.993 nan 8.290 nan 0.000 0.536 460 F N 1.537 121.545 119.950 0.096 0.000 2.146 460 F HA 0.462 4.971 4.527 -0.030 0.000 0.298 460 F C 1.288 177.098 175.800 0.016 0.000 1.096 460 F CA 1.967 60.051 58.000 0.140 0.000 1.275 460 F CB 0.096 39.160 39.000 0.106 0.000 1.008 460 F HN 0.335 nan 8.300 nan 0.000 0.480 461 S N -1.123 114.491 115.700 -0.143 0.000 2.685 461 S HA 0.620 5.071 4.470 -0.031 0.000 0.282 461 S C -0.198 174.348 174.600 -0.091 0.000 1.159 461 S CA -0.498 57.563 58.200 -0.231 0.000 0.833 461 S CB 0.761 63.851 63.200 -0.183 0.000 1.151 461 S HN 0.478 nan 8.310 nan 0.000 0.485 462 G N 1.641 110.390 108.800 -0.086 0.000 2.594 462 G HA2 0.356 4.298 3.960 -0.031 0.000 0.243 462 G HA3 0.356 4.298 3.960 -0.031 0.000 0.243 462 G C -1.643 173.243 174.900 -0.023 0.000 1.229 462 G CA -0.973 44.096 45.100 -0.051 0.000 0.843 462 G HN 0.553 nan 8.290 nan 0.000 0.578 463 P HA -0.102 nan 4.420 nan 0.000 0.225 463 P C 1.613 178.916 177.300 0.005 0.000 1.148 463 P CA 1.534 64.633 63.100 -0.000 0.000 0.779 463 P CB 0.214 31.917 31.700 0.005 0.000 0.780 464 S N -1.659 114.041 115.700 0.001 0.000 2.524 464 S HA 0.323 4.775 4.470 -0.031 0.000 0.216 464 S C 1.148 175.756 174.600 0.013 0.000 0.987 464 S CA -0.201 58.003 58.200 0.006 0.000 0.909 464 S CB -0.590 62.611 63.200 0.002 0.000 0.781 464 S HN 0.147 nan 8.310 nan 0.000 0.521 465 A N 1.480 124.309 122.820 0.015 0.000 2.332 465 A HA 0.635 4.936 4.320 -0.031 0.000 0.258 465 A C 0.081 177.691 177.584 0.044 0.000 1.087 465 A CA -0.488 51.569 52.037 0.033 0.000 0.802 465 A CB 0.310 19.328 19.000 0.030 0.000 1.042 465 A HN 0.308 nan 8.150 nan 0.000 0.489 466 K N 1.961 122.397 120.400 0.060 0.000 2.334 466 K HA 0.510 4.812 4.320 -0.031 0.000 0.265 466 K C -2.851 173.787 176.600 0.063 0.000 1.039 466 K CA -2.060 54.250 56.287 0.039 0.000 0.920 466 K CB 0.685 33.203 32.500 0.029 0.000 1.160 466 K HN 0.352 nan 8.250 nan 0.000 0.451 467 P HA -0.038 nan 4.420 nan 0.000 0.268 467 P C 0.603 177.836 177.300 -0.112 0.000 1.208 467 P CA -0.323 62.827 63.100 0.083 0.000 0.777 467 P CB 0.281 31.975 31.700 -0.010 0.000 0.875 468 W N 3.447 124.599 121.300 -0.247 0.000 2.392 468 W HA -0.011 4.630 4.660 -0.031 0.000 0.279 468 W C -0.503 175.869 176.519 -0.244 0.000 1.225 468 W CA 0.554 57.618 57.345 -0.468 0.000 1.233 468 W CB -0.814 27.799 29.460 -1.413 0.000 1.122 468 W HN 0.228 nan 8.180 nan 0.000 0.561 469 F N -0.062 118.962 119.950 -1.544 0.000 2.613 469 F HA 0.398 4.906 4.527 -0.031 0.000 0.310 469 F C -0.566 174.688 175.800 -0.910 0.000 1.085 469 F CA -1.687 55.437 58.000 -1.461 0.000 0.945 469 F CB 1.034 38.709 39.000 -2.208 0.000 1.298 469 F HN -0.341 nan 8.300 nan 0.000 0.455 470 Y N 4.173 123.890 120.300 -0.971 0.000 2.480 470 Y HA 0.129 4.661 4.550 -0.031 0.000 0.338 470 Y C 0.256 175.816 175.900 -0.567 0.000 1.220 470 Y CA -0.521 57.136 58.100 -0.739 0.000 1.430 470 Y CB 0.220 38.110 38.460 -0.950 0.000 1.311 470 Y HN 0.183 nan 8.280 nan 0.000 0.575 471 L N 3.396 124.527 121.223 -0.154 0.000 2.426 471 L HA 0.030 4.351 4.340 -0.031 0.000 0.271 471 L C 0.381 177.331 176.870 0.134 0.000 1.169 471 L CA -0.033 54.773 54.840 -0.056 0.000 0.836 471 L CB 0.346 42.389 42.059 -0.027 0.000 1.112 471 L HN 0.736 nan 8.230 nan 0.000 0.465 472 N N 2.430 121.216 118.700 0.144 0.000 2.497 472 N HA -0.058 4.664 4.740 -0.031 0.000 0.268 472 N C 0.546 176.215 175.510 0.266 0.000 1.171 472 N CA -0.097 53.078 53.050 0.208 0.000 0.948 472 N CB 0.868 39.433 38.487 0.129 0.000 1.069 472 N HN 0.396 nan 8.380 nan 0.000 0.460 473 D N 1.230 121.744 120.400 0.189 0.000 2.351 473 D HA -0.146 4.476 4.640 -0.031 0.000 0.216 473 D C 1.527 177.765 176.300 -0.104 0.000 0.968 473 D CA 0.829 54.843 54.000 0.024 0.000 0.899 473 D CB -0.046 40.751 40.800 -0.005 0.000 0.907 473 D HN 0.691 nan 8.370 nan 0.000 0.514 474 S N 0.577 116.289 115.700 0.020 0.000 2.469 474 S HA -0.198 4.254 4.470 -0.031 0.000 0.238 474 S C 1.996 176.592 174.600 -0.008 0.000 0.998 474 S CA 0.446 58.639 58.200 -0.011 0.000 0.957 474 S CB -1.023 62.191 63.200 0.023 0.000 0.764 474 S HN 0.470 nan 8.310 nan 0.000 0.514 475 F N 2.146 122.093 119.950 -0.005 0.000 2.216 475 F HA 0.129 4.637 4.527 -0.031 0.000 0.300 475 F C 2.159 177.960 175.800 0.002 0.000 1.085 475 F CA 0.692 58.689 58.000 -0.006 0.000 1.326 475 F CB -0.569 38.429 39.000 -0.004 0.000 1.027 475 F HN 0.041 nan 8.300 nan 0.000 0.497 476 R N 0.774 120.809 120.500 -0.776 0.000 2.235 476 R HA -0.012 4.309 4.340 -0.031 0.000 0.213 476 R C 1.078 177.240 176.300 -0.229 0.000 1.059 476 R CA 1.222 56.984 56.100 -0.564 0.000 0.997 476 R CB -0.429 29.477 30.300 -0.656 0.000 0.884 476 R HN 0.521 nan 8.270 nan 0.000 0.462 477 E N -0.348 119.756 120.200 -0.161 0.000 2.419 477 E HA 0.131 4.462 4.350 -0.031 0.000 0.190 477 E C 0.557 177.134 176.600 -0.038 0.000 1.040 477 E CA 0.219 56.568 56.400 -0.086 0.000 0.900 477 E CB 0.976 30.630 29.700 -0.076 0.000 1.054 477 E HN 0.448 nan 8.360 nan 0.000 0.462 478 G N 1.806 110.597 108.800 -0.015 0.000 2.176 478 G HA2 -0.284 3.658 3.960 -0.031 0.000 0.253 478 G HA3 -0.284 3.658 3.960 -0.031 0.000 0.253 478 G C 0.352 175.276 174.900 0.041 0.000 0.979 478 G CA -0.295 44.818 45.100 0.022 0.000 0.641 478 G HN 0.318 nan 8.290 nan 0.000 0.530 479 I N 2.307 122.902 120.570 0.041 0.000 2.270 479 I HA 0.315 4.467 4.170 -0.031 0.000 0.300 479 I C 0.395 176.552 176.117 0.066 0.000 1.186 479 I CA 0.108 61.438 61.300 0.049 0.000 1.431 479 I CB -0.643 37.379 38.000 0.037 0.000 1.485 479 I HN 0.504 nan 8.210 nan 0.000 0.650 480 N N 2.362 121.096 118.700 0.057 0.000 2.859 480 N HA 0.199 4.921 4.740 -0.031 0.000 0.250 480 N C -0.014 175.516 175.510 0.033 0.000 1.341 480 N CA -0.914 52.155 53.050 0.031 0.000 0.881 480 N CB 1.215 39.762 38.487 0.099 0.000 1.516 480 N HN -0.147 nan 8.380 nan 0.000 0.503 481 V N 0.165 120.070 119.914 -0.015 0.000 2.287 481 V HA -0.221 3.880 4.120 -0.031 0.000 0.248 481 V C 2.311 178.482 176.094 0.129 0.000 1.053 481 V CA 2.327 64.661 62.300 0.057 0.000 1.027 481 V CB -0.825 30.998 31.823 -0.000 0.000 0.646 481 V HN 0.888 nan 8.190 nan 0.000 0.447 482 E N -0.030 120.245 120.200 0.126 0.000 2.051 482 E HA -0.278 4.054 4.350 -0.031 0.000 0.192 482 E C 1.906 178.567 176.600 0.102 0.000 0.991 482 E CA 1.735 58.206 56.400 0.119 0.000 0.799 482 E CB -0.095 29.669 29.700 0.107 0.000 0.748 482 E HN 0.600 nan 8.360 nan 0.000 0.449 483 D N 0.341 120.797 120.400 0.093 0.000 2.117 483 D HA -0.136 4.485 4.640 -0.031 0.000 0.198 483 D C 1.743 178.093 176.300 0.082 0.000 0.982 483 D CA 0.981 55.029 54.000 0.079 0.000 0.828 483 D CB -0.152 40.691 40.800 0.071 0.000 0.967 483 D HN 0.333 nan 8.370 nan 0.000 0.464 484 E N 0.049 120.306 120.200 0.096 0.000 2.152 484 E HA -0.044 4.287 4.350 -0.031 0.000 0.192 484 E C 2.309 178.983 176.600 0.122 0.000 0.983 484 E CA 0.153 56.618 56.400 0.108 0.000 0.818 484 E CB 0.097 29.871 29.700 0.122 0.000 0.758 484 E HN 0.308 nan 8.360 nan 0.000 0.467 485 I N 1.396 122.046 120.570 0.134 0.000 2.208 485 I HA -0.278 3.873 4.170 -0.031 0.000 0.245 485 I C 2.182 178.359 176.117 0.101 0.000 1.097 485 I CA 1.079 62.458 61.300 0.132 0.000 1.363 485 I CB -0.124 37.964 38.000 0.146 0.000 1.051 485 I HN -0.024 nan 8.210 nan 0.000 0.413 486 K N 0.057 120.510 120.400 0.088 0.000 2.288 486 K HA -0.072 4.230 4.320 -0.031 0.000 0.201 486 K C 0.388 177.025 176.600 0.062 0.000 1.048 486 K CA 0.534 56.863 56.287 0.069 0.000 0.956 486 K CB -0.504 32.032 32.500 0.061 0.000 0.746 486 K HN 0.214 nan 8.250 nan 0.000 0.461 487 D N 1.385 121.825 120.400 0.067 0.000 2.380 487 D HA 0.103 4.725 4.640 -0.031 0.000 0.230 487 D C -1.989 174.351 176.300 0.067 0.000 1.154 487 D CA -2.519 51.515 54.000 0.057 0.000 0.859 487 D CB 1.580 42.411 40.800 0.052 0.000 1.045 487 D HN -0.171 nan 8.370 nan 0.000 0.495 488 P HA -0.074 nan 4.420 nan 0.000 0.222 488 P C 0.649 177.994 177.300 0.076 0.000 1.147 488 P CA 0.683 63.823 63.100 0.067 0.000 0.790 488 P CB 0.258 31.989 31.700 0.052 0.000 0.780 489 N N -0.740 117.994 118.700 0.056 0.000 2.322 489 N HA -0.008 4.713 4.740 -0.031 0.000 0.194 489 N C -0.098 175.444 175.510 0.053 0.000 1.126 489 N CA -0.125 52.950 53.050 0.042 0.000 0.845 489 N CB -0.266 38.220 38.487 -0.002 0.000 0.976 489 N HN 0.038 nan 8.380 nan 0.000 0.475 490 S N -1.736 114.017 115.700 0.089 0.000 2.593 490 S HA 0.102 4.553 4.470 -0.031 0.000 0.269 490 S C 1.616 176.314 174.600 0.163 0.000 1.334 490 S CA -0.713 57.550 58.200 0.104 0.000 1.015 490 S CB 1.254 64.525 63.200 0.118 0.000 0.912 490 S HN -0.076 nan 8.310 nan 0.000 0.541 491 V N 1.725 121.736 119.914 0.162 0.000 2.332 491 V HA -0.150 3.952 4.120 -0.031 0.000 0.248 491 V C 2.358 178.701 176.094 0.414 0.000 1.055 491 V CA 1.970 64.429 62.300 0.265 0.000 1.038 491 V CB -1.204 30.763 31.823 0.241 0.000 0.651 491 V HN 0.848 nan 8.190 nan 0.000 0.450 492 L N 0.967 122.382 121.223 0.320 0.000 1.989 492 L HA -0.181 4.141 4.340 -0.031 0.000 0.211 492 L C 2.198 179.251 176.870 0.305 0.000 1.071 492 L CA 2.097 57.127 54.840 0.317 0.000 0.749 492 L CB -1.027 41.175 42.059 0.238 0.000 0.890 492 L HN 0.301 nan 8.230 nan 0.000 0.431 493 N N -0.974 117.874 118.700 0.247 0.000 2.223 493 N HA -0.210 4.512 4.740 -0.031 0.000 0.185 493 N C 1.816 177.465 175.510 0.231 0.000 1.016 493 N CA 1.492 54.664 53.050 0.204 0.000 0.863 493 N CB -0.431 38.152 38.487 0.160 0.000 0.983 493 N HN 0.450 nan 8.380 nan 0.000 0.429 494 F N -0.208 119.835 119.950 0.154 0.000 2.146 494 F HA -0.087 4.421 4.527 -0.031 0.000 0.298 494 F C 1.979 177.885 175.800 0.177 0.000 1.096 494 F CA 1.102 59.177 58.000 0.126 0.000 1.275 494 F CB -0.360 38.658 39.000 0.030 0.000 1.008 494 F HN -0.005 nan 8.300 nan 0.000 0.480 495 W N 1.240 122.698 121.300 0.263 0.000 2.363 495 W HA -0.170 4.471 4.660 -0.032 0.000 0.296 495 W C 2.421 178.975 176.519 0.059 0.000 1.212 495 W CA 1.584 59.039 57.345 0.184 0.000 1.260 495 W CB -0.242 29.347 29.460 0.216 0.000 1.131 495 W HN -0.106 nan 8.180 nan 0.000 0.530 496 K N -0.141 120.422 120.400 0.271 0.000 2.032 496 K HA -0.201 4.101 4.320 -0.031 0.000 0.209 496 K C 1.784 178.408 176.600 0.041 0.000 1.048 496 K CA 1.473 57.839 56.287 0.133 0.000 0.927 496 K CB -0.305 32.251 32.500 0.093 0.000 0.712 496 K HN 0.028 nan 8.250 nan 0.000 0.441 497 E N 0.590 120.770 120.200 -0.033 0.000 2.077 497 E HA -0.147 4.184 4.350 -0.031 0.000 0.193 497 E C 2.054 178.488 176.600 -0.278 0.000 0.989 497 E CA 1.186 57.517 56.400 -0.114 0.000 0.800 497 E CB -0.283 29.353 29.700 -0.107 0.000 0.746 497 E HN 0.315 nan 8.360 nan 0.000 0.452 498 A N 1.228 123.851 122.820 -0.329 0.000 1.902 498 A HA -0.136 4.165 4.320 -0.031 0.000 0.217 498 A C 2.388 179.872 177.584 -0.168 0.000 1.181 498 A CA 1.138 52.912 52.037 -0.437 0.000 0.623 498 A CB -0.688 18.155 19.000 -0.261 0.000 0.818 498 A HN 0.188 nan 8.150 nan 0.000 0.443 499 L N -0.971 120.269 121.223 0.028 0.000 2.093 499 L HA -0.162 4.160 4.340 -0.031 0.000 0.208 499 L C 2.538 179.396 176.870 -0.020 0.000 1.085 499 L CA 1.465 56.350 54.840 0.076 0.000 0.755 499 L CB -0.442 41.716 42.059 0.164 0.000 0.904 499 L HN 0.353 nan 8.230 nan 0.000 0.435 500 K N -0.294 120.079 120.400 -0.045 0.000 2.057 500 K HA -0.201 4.100 4.320 -0.031 0.000 0.207 500 K C 2.081 178.635 176.600 -0.077 0.000 1.049 500 K CA 1.534 57.790 56.287 -0.052 0.000 0.931 500 K CB -0.285 32.196 32.500 -0.032 0.000 0.714 500 K HN 0.101 nan 8.250 nan 0.000 0.440 501 F N 2.277 122.045 119.950 -0.302 0.000 2.102 501 F HA -0.188 4.320 4.527 -0.032 0.000 0.298 501 F C 2.423 178.136 175.800 -0.144 0.000 1.105 501 F CA 1.499 59.311 58.000 -0.313 0.000 1.239 501 F CB -0.273 38.200 39.000 -0.880 0.000 0.991 501 F HN -0.155 nan 8.300 nan 0.000 0.474 502 R N 0.396 120.630 120.500 -0.445 0.000 2.083 502 R HA -0.236 4.086 4.340 -0.031 0.000 0.237 502 R C 2.332 178.453 176.300 -0.299 0.000 1.137 502 R CA 1.969 57.816 56.100 -0.422 0.000 0.951 502 R CB -0.373 29.849 30.300 -0.131 0.000 0.851 502 R HN 0.212 nan 8.270 nan 0.000 0.434 503 K N 0.270 120.558 120.400 -0.188 0.000 2.057 503 K HA -0.010 4.291 4.320 -0.031 0.000 0.206 503 K C 1.783 178.269 176.600 -0.189 0.000 1.050 503 K CA 1.589 57.793 56.287 -0.137 0.000 0.935 503 K CB -0.309 32.143 32.500 -0.080 0.000 0.715 503 K HN 0.295 nan 8.250 nan 0.000 0.439 504 A N -0.210 122.467 122.820 -0.238 0.000 2.019 504 A HA -0.128 4.174 4.320 -0.031 0.000 0.219 504 A C 0.932 178.169 177.584 -0.579 0.000 1.164 504 A CA 1.391 53.221 52.037 -0.346 0.000 0.644 504 A CB -0.462 18.356 19.000 -0.302 0.000 0.805 504 A HN 0.456 nan 8.150 nan 0.000 0.449 505 H N -0.880 117.978 119.070 -0.354 0.000 2.492 505 H HA 0.105 4.643 4.556 -0.030 0.000 0.264 505 H C 1.130 176.276 175.328 -0.304 0.000 1.150 505 H CA 0.450 56.290 56.048 -0.347 0.000 0.962 505 H CB 0.197 29.658 29.762 -0.502 0.000 1.766 505 H HN 0.795 nan 8.280 nan 0.000 0.589 506 K N 0.703 120.999 120.400 -0.172 0.000 2.209 506 K HA -0.157 4.145 4.320 -0.031 0.000 0.204 506 K C 1.248 177.826 176.600 -0.036 0.000 1.048 506 K CA 1.789 58.019 56.287 -0.095 0.000 0.940 506 K CB 0.046 32.529 32.500 -0.028 0.000 0.729 506 K HN 0.124 nan 8.250 nan 0.000 0.451 507 D N 1.652 121.937 120.400 -0.192 0.000 2.133 507 D HA -0.242 4.379 4.640 -0.031 0.000 0.195 507 D C 1.896 177.920 176.300 -0.460 0.000 0.997 507 D CA 1.373 55.047 54.000 -0.544 0.000 0.840 507 D CB -0.291 39.905 40.800 -1.007 0.000 0.947 507 D HN 0.490 nan 8.370 nan 0.000 0.452 508 I N -0.082 120.347 120.570 -0.235 0.000 3.708 508 I HA -0.057 4.094 4.170 -0.031 0.000 0.302 508 I C 1.950 178.051 176.117 -0.027 0.000 1.255 508 I CA 0.862 62.117 61.300 -0.075 0.000 1.362 508 I CB 0.136 38.126 38.000 -0.018 0.000 1.100 508 I HN 0.143 nan 8.210 nan 0.000 0.434 509 T N -1.860 112.650 114.554 -0.073 0.000 2.770 509 T HA -0.032 4.300 4.350 -0.031 0.000 0.258 509 T C 1.699 176.353 174.700 -0.077 0.000 1.039 509 T CA 1.287 63.342 62.100 -0.076 0.000 1.143 509 T CB -0.740 68.022 68.868 -0.176 0.000 0.866 509 T HN 0.088 nan 8.240 nan 0.000 0.428 510 V N -0.049 119.806 119.914 -0.100 0.000 2.446 510 V HA 0.069 4.170 4.120 -0.031 0.000 0.244 510 V C 1.814 177.844 176.094 -0.107 0.000 1.039 510 V CA 1.075 63.273 62.300 -0.170 0.000 1.045 510 V CB -0.718 30.881 31.823 -0.373 0.000 0.681 510 V HN 0.516 nan 8.190 nan 0.000 0.459 511 Y N 0.554 120.946 120.300 0.152 0.000 2.555 511 Y HA 0.534 5.066 4.550 -0.031 0.000 0.259 511 Y C 1.533 177.617 175.900 0.307 0.000 1.179 511 Y CA -0.381 57.900 58.100 0.302 0.000 1.230 511 Y CB -0.331 38.263 38.460 0.224 0.000 1.146 511 Y HN 0.214 nan 8.280 nan 0.000 0.526 512 G N 0.245 109.184 108.800 0.233 0.000 2.554 512 G HA2 0.271 4.212 3.960 -0.031 0.000 0.238 512 G HA3 0.271 4.212 3.960 -0.031 0.000 0.238 512 G C -0.733 174.238 174.900 0.119 0.000 1.259 512 G CA 0.049 45.214 45.100 0.108 0.000 0.843 512 G HN 0.342 nan 8.290 nan 0.000 0.582 513 Y N -2.389 117.950 120.300 0.065 0.000 2.805 513 Y HA 0.571 5.102 4.550 -0.032 0.000 0.323 513 Y C 0.113 176.030 175.900 0.027 0.000 1.279 513 Y CA -1.690 56.405 58.100 -0.009 0.000 1.103 513 Y CB 0.673 38.977 38.460 -0.260 0.000 1.324 513 Y HN 0.479 nan 8.280 nan 0.000 0.498 514 D N 0.189 120.818 120.400 0.381 0.000 2.686 514 D HA -0.271 4.351 4.640 -0.031 0.000 0.235 514 D C -0.758 175.671 176.300 0.215 0.000 1.160 514 D CA 0.969 55.148 54.000 0.298 0.000 0.645 514 D CB -1.313 39.658 40.800 0.286 0.000 1.039 514 D HN 0.614 nan 8.370 nan 0.000 0.423 515 F N 1.066 121.059 119.950 0.072 0.000 2.602 515 F HA 0.103 4.606 4.527 -0.039 0.000 0.385 515 F C 0.707 176.502 175.800 -0.008 0.000 1.063 515 F CA 0.473 58.476 58.000 0.004 0.000 1.233 515 F CB 0.518 39.506 39.000 -0.021 0.000 1.067 515 F HN -0.159 nan 8.300 nan 0.000 0.564 516 E N 6.801 126.744 120.200 -0.428 0.000 2.256 516 E HA 0.197 4.529 4.350 -0.031 0.000 0.268 516 E C -1.030 175.344 176.600 -0.376 0.000 0.877 516 E CA -0.664 55.608 56.400 -0.213 0.000 0.757 516 E CB 1.691 31.382 29.700 -0.015 0.000 1.183 516 E HN 0.499 nan 8.360 nan 0.000 0.418 517 F N 1.875 121.824 119.950 -0.001 0.000 2.459 517 F HA 0.192 4.723 4.527 0.006 0.000 0.346 517 F C 0.814 176.666 175.800 0.085 0.000 1.128 517 F CA -0.254 57.796 58.000 0.083 0.000 1.268 517 F CB 0.671 39.763 39.000 0.153 0.000 1.161 517 F HN 0.200 nan 8.300 nan 0.000 0.583 518 I N 2.566 123.343 120.570 0.345 0.000 2.389 518 I HA 0.146 4.298 4.170 -0.031 0.000 0.288 518 I C -0.168 176.079 176.117 0.217 0.000 0.999 518 I CA -0.708 60.738 61.300 0.244 0.000 1.129 518 I CB 0.898 39.051 38.000 0.256 0.000 1.288 518 I HN 0.601 nan 8.210 nan 0.000 0.444 519 D N 3.851 124.340 120.400 0.148 0.000 2.737 519 D HA -0.206 4.415 4.640 -0.031 0.000 0.238 519 D C 1.037 177.368 176.300 0.052 0.000 1.157 519 D CA 0.288 54.345 54.000 0.094 0.000 0.694 519 D CB -0.210 40.651 40.800 0.100 0.000 1.021 519 D HN 0.570 nan 8.370 nan 0.000 0.420 520 L N 0.964 122.194 121.223 0.012 0.000 2.051 520 L HA -0.188 4.134 4.340 -0.031 0.000 0.214 520 L C 1.651 178.418 176.870 -0.171 0.000 1.076 520 L CA 2.360 57.099 54.840 -0.170 0.000 0.758 520 L CB -0.249 41.680 42.059 -0.218 0.000 0.890 520 L HN 0.132 nan 8.230 nan 0.000 0.433 521 D N -0.608 119.740 120.400 -0.085 0.000 2.312 521 D HA -0.090 4.532 4.640 -0.031 0.000 0.211 521 D C 0.731 177.002 176.300 -0.049 0.000 0.964 521 D CA 0.189 54.146 54.000 -0.071 0.000 0.877 521 D CB -0.559 40.216 40.800 -0.041 0.000 0.924 521 D HN 0.367 nan 8.370 nan 0.000 0.515 522 N N 1.391 120.076 118.700 -0.025 0.000 2.359 522 N HA -0.088 4.633 4.740 -0.031 0.000 0.261 522 N C 0.688 176.197 175.510 -0.001 0.000 1.267 522 N CA 0.383 53.435 53.050 0.003 0.000 0.864 522 N CB 0.623 39.136 38.487 0.042 0.000 1.063 522 N HN 0.053 nan 8.380 nan 0.000 0.474 523 K N 2.647 123.046 120.400 -0.002 0.000 2.432 523 K HA -0.000 4.302 4.320 -0.031 0.000 0.196 523 K C 0.908 177.519 176.600 0.019 0.000 1.038 523 K CA 0.828 57.111 56.287 -0.007 0.000 0.986 523 K CB 0.529 33.014 32.500 -0.025 0.000 0.782 523 K HN 0.527 nan 8.250 nan 0.000 0.485 524 K N -0.310 120.113 120.400 0.039 0.000 2.412 524 K HA 0.110 4.412 4.320 -0.031 0.000 0.201 524 K C -0.044 176.648 176.600 0.154 0.000 1.275 524 K CA -0.299 56.021 56.287 0.055 0.000 0.910 524 K CB 0.318 32.805 32.500 -0.022 0.000 1.346 524 K HN -0.104 nan 8.250 nan 0.000 0.490 525 L N 2.289 123.596 121.223 0.140 0.000 2.313 525 L HA 0.274 4.596 4.340 -0.031 0.000 0.282 525 L C -1.002 176.053 176.870 0.307 0.000 1.092 525 L CA -0.153 54.806 54.840 0.199 0.000 0.831 525 L CB 0.285 42.434 42.059 0.150 0.000 1.159 525 L HN -0.065 nan 8.230 nan 0.000 0.442 526 F N 5.358 125.466 119.950 0.263 0.000 2.332 526 F HA 0.608 5.130 4.527 -0.008 0.000 0.368 526 F C -0.165 175.757 175.800 0.203 0.000 1.110 526 F CA -0.457 57.734 58.000 0.319 0.000 1.087 526 F CB 0.970 40.260 39.000 0.482 0.000 1.235 526 F HN 0.526 nan 8.300 nan 0.000 0.470 527 S N 6.790 122.839 115.700 0.582 0.000 2.549 527 S HA 0.903 5.355 4.470 -0.031 0.000 0.280 527 S C -1.311 173.457 174.600 0.280 0.000 1.109 527 S CA -0.325 57.948 58.200 0.123 0.000 0.905 527 S CB 0.989 64.221 63.200 0.052 0.000 1.081 527 S HN 0.558 nan 8.310 nan 0.000 0.477 528 F N -0.298 119.583 119.950 -0.115 0.000 2.741 528 F HA 0.747 5.252 4.527 -0.036 0.000 0.311 528 F C -0.625 175.014 175.800 -0.268 0.000 1.149 528 F CA -0.826 57.006 58.000 -0.281 0.000 0.930 528 F CB 0.943 39.537 39.000 -0.677 0.000 1.312 528 F HN 0.539 nan 8.300 nan 0.000 0.450 529 T N -1.012 113.539 114.554 -0.006 0.000 2.924 529 T HA 0.839 5.171 4.350 -0.031 0.000 0.291 529 T C -1.140 173.579 174.700 0.033 0.000 1.045 529 T CA -0.967 61.186 62.100 0.088 0.000 1.015 529 T CB 2.447 71.406 68.868 0.152 0.000 1.103 529 T HN 0.852 nan 8.240 nan 0.000 0.496 530 K N 0.598 121.062 120.400 0.106 0.000 2.480 530 K HA 0.675 4.976 4.320 -0.031 0.000 0.258 530 K C -1.001 175.590 176.600 -0.014 0.000 0.990 530 K CA -1.277 55.041 56.287 0.052 0.000 0.857 530 K CB 1.929 34.484 32.500 0.092 0.000 1.384 530 K HN 0.339 nan 8.250 nan 0.000 0.446 531 K N 1.156 121.441 120.400 -0.192 0.000 2.328 531 K HA 0.418 4.720 4.320 -0.031 0.000 0.246 531 K C -1.562 174.634 176.600 -0.675 0.000 0.955 531 K CA -0.756 55.330 56.287 -0.336 0.000 0.817 531 K CB 1.898 34.215 32.500 -0.305 0.000 1.208 531 K HN 0.651 nan 8.250 nan 0.000 0.432 532 Y N 2.684 122.681 120.300 -0.505 0.000 2.287 532 Y HA 0.122 4.653 4.550 -0.032 0.000 0.325 532 Y C 0.173 176.012 175.900 -0.102 0.000 1.139 532 Y CA -0.304 57.546 58.100 -0.415 0.000 1.167 532 Y CB 0.555 38.902 38.460 -0.188 0.000 1.158 532 Y HN 0.771 nan 8.280 nan 0.000 0.434 533 N N 1.759 120.354 118.700 -0.175 0.000 1.194 533 N HA -0.386 4.336 4.740 -0.031 0.000 0.131 533 N C 0.948 176.468 175.510 0.016 0.000 0.688 533 N CA 2.048 55.078 53.050 -0.033 0.000 0.927 533 N CB -0.871 37.601 38.487 -0.025 0.000 1.224 533 N HN 0.879 nan 8.380 nan 0.000 0.529 534 N N 2.229 120.949 118.700 0.034 0.000 2.515 534 N HA -0.051 4.671 4.740 -0.031 0.000 0.185 534 N C -0.195 175.319 175.510 0.007 0.000 1.109 534 N CA 0.905 53.967 53.050 0.021 0.000 0.903 534 N CB 0.114 38.612 38.487 0.019 0.000 0.969 534 N HN 0.506 nan 8.380 nan 0.000 0.450 535 K N 0.554 120.972 120.400 0.030 0.000 2.144 535 K HA 0.323 4.624 4.320 -0.031 0.000 0.270 535 K C -0.572 176.028 176.600 0.000 0.000 1.005 535 K CA -0.189 56.108 56.287 0.015 0.000 0.932 535 K CB 1.343 33.884 32.500 0.068 0.000 1.021 535 K HN -0.084 nan 8.250 nan 0.000 0.462 536 T N 2.402 116.946 114.554 -0.016 0.000 2.841 536 T HA 0.304 4.635 4.350 -0.031 0.000 0.285 536 T C -0.938 173.862 174.700 0.168 0.000 0.991 536 T CA -0.714 61.430 62.100 0.073 0.000 0.966 536 T CB 0.847 69.791 68.868 0.127 0.000 0.962 536 T HN 0.392 nan 8.240 nan 0.000 0.438 537 L N 4.230 125.573 121.223 0.201 0.000 2.309 537 L HA 0.819 5.140 4.340 -0.031 0.000 0.282 537 L C -1.383 175.678 176.870 0.318 0.000 1.036 537 L CA -0.847 54.144 54.840 0.252 0.000 0.806 537 L CB 0.749 42.914 42.059 0.177 0.000 1.220 537 L HN 0.676 nan 8.230 nan 0.000 0.429 538 F N 5.249 125.312 119.950 0.189 0.000 2.518 538 F HA 0.769 5.277 4.527 -0.033 0.000 0.323 538 F C -0.670 175.057 175.800 -0.121 0.000 1.129 538 F CA -0.555 57.450 58.000 0.007 0.000 0.920 538 F CB 1.502 40.466 39.000 -0.061 0.000 1.160 538 F HN 0.538 nan 8.300 nan 0.000 0.440 539 A N 4.570 126.564 122.820 -1.376 0.000 2.330 539 A HA 0.904 5.205 4.320 -0.031 0.000 0.327 539 A C -1.298 175.384 177.584 -1.504 0.000 1.155 539 A CA -0.282 50.966 52.037 -1.315 0.000 0.803 539 A CB 0.886 18.883 19.000 -1.672 0.000 1.208 539 A HN 1.400 nan 8.150 nan 0.000 0.477 540 A N 2.800 125.032 122.820 -0.980 0.000 2.375 540 A HA 0.680 4.981 4.320 -0.031 0.000 0.291 540 A C -1.056 176.253 177.584 -0.458 0.000 1.160 540 A CA -0.288 51.301 52.037 -0.747 0.000 0.747 540 A CB 0.373 18.729 19.000 -1.073 0.000 1.170 540 A HN 0.810 nan 8.150 nan 0.000 0.458 541 L N 2.354 123.446 121.223 -0.219 0.000 2.376 541 L HA 0.455 4.777 4.340 -0.031 0.000 0.275 541 L C -0.323 176.543 176.870 -0.007 0.000 0.987 541 L CA -0.861 53.911 54.840 -0.114 0.000 0.828 541 L CB 2.086 44.179 42.059 0.056 0.000 1.249 541 L HN 0.665 nan 8.230 nan 0.000 0.409 542 N N 2.751 121.338 118.700 -0.187 0.000 2.589 542 N HA 0.274 4.996 4.740 -0.031 0.000 0.232 542 N C -0.788 174.493 175.510 -0.381 0.000 1.015 542 N CA -0.329 52.611 53.050 -0.183 0.000 0.931 542 N CB 0.259 38.612 38.487 -0.225 0.000 1.150 542 N HN 0.347 nan 8.380 nan 0.000 0.512 543 F N 2.146 122.019 119.950 -0.129 0.000 2.705 543 F HA 0.207 4.719 4.527 -0.026 0.000 0.355 543 F C 0.769 176.122 175.800 -0.745 0.000 1.172 543 F CA -0.083 57.777 58.000 -0.233 0.000 1.332 543 F CB -0.396 38.728 39.000 0.207 0.000 1.621 543 F HN 0.351 nan 8.300 nan 0.000 0.605 544 S N -2.269 112.630 115.700 -1.335 0.000 2.587 544 S HA 0.305 4.757 4.470 -0.031 0.000 0.269 544 S C 0.268 174.065 174.600 -1.340 0.000 1.154 544 S CA -0.792 56.758 58.200 -1.083 0.000 0.824 544 S CB 1.335 64.278 63.200 -0.427 0.000 1.118 544 S HN -0.087 nan 8.310 nan 0.000 0.462 545 S N 0.638 116.008 115.700 -0.550 0.000 2.562 545 S HA 0.174 4.625 4.470 -0.031 0.000 0.221 545 S C -0.190 174.328 174.600 -0.136 0.000 0.975 545 S CA 0.149 58.249 58.200 -0.166 0.000 0.918 545 S CB -0.386 62.926 63.200 0.187 0.000 0.772 545 S HN 0.671 nan 8.310 nan 0.000 0.531 546 D N 2.088 122.378 120.400 -0.184 0.000 2.210 546 D HA 0.483 5.104 4.640 -0.031 0.000 0.249 546 D C 0.132 176.354 176.300 -0.130 0.000 1.062 546 D CA -0.166 53.766 54.000 -0.113 0.000 0.891 546 D CB 1.180 41.926 40.800 -0.091 0.000 1.186 546 D HN 0.172 nan 8.370 nan 0.000 0.432 547 A N 1.753 124.524 122.820 -0.082 0.000 2.483 547 A HA 0.419 4.721 4.320 -0.031 0.000 0.238 547 A C 0.169 177.718 177.584 -0.060 0.000 1.070 547 A CA 0.271 52.263 52.037 -0.075 0.000 0.770 547 A CB 0.216 19.186 19.000 -0.050 0.000 1.008 547 A HN 0.450 nan 8.150 nan 0.000 0.497 548 T N 2.279 116.810 114.554 -0.037 0.000 2.991 548 T HA 0.375 4.706 4.350 -0.031 0.000 0.303 548 T C -1.227 173.519 174.700 0.077 0.000 1.015 548 T CA -0.570 61.532 62.100 0.003 0.000 1.007 548 T CB 1.152 70.012 68.868 -0.013 0.000 1.034 548 T HN 0.666 nan 8.240 nan 0.000 0.446 549 D N 2.390 122.828 120.400 0.063 0.000 2.339 549 D HA 0.583 5.205 4.640 -0.031 0.000 0.245 549 D C -0.109 176.303 176.300 0.188 0.000 1.115 549 D CA 0.047 54.084 54.000 0.063 0.000 0.917 549 D CB 0.641 41.429 40.800 -0.020 0.000 1.192 549 D HN 0.503 nan 8.370 nan 0.000 0.428 550 F N -2.095 117.851 119.950 -0.008 0.000 2.662 550 F HA 0.622 5.129 4.527 -0.034 0.000 0.312 550 F C -1.024 174.755 175.800 -0.035 0.000 1.113 550 F CA -1.163 56.850 58.000 0.023 0.000 0.951 550 F CB 1.582 40.643 39.000 0.101 0.000 1.344 550 F HN -0.080 nan 8.300 nan 0.000 0.462 551 K N 2.429 122.861 120.400 0.053 0.000 2.371 551 K HA 0.606 4.908 4.320 -0.031 0.000 0.251 551 K C -1.320 175.143 176.600 -0.229 0.000 0.934 551 K CA -0.810 55.369 56.287 -0.180 0.000 0.798 551 K CB 2.986 35.405 32.500 -0.135 0.000 1.204 551 K HN 0.628 nan 8.250 nan 0.000 0.427 552 I N 4.466 124.681 120.570 -0.592 0.000 2.325 552 I HA 0.200 4.351 4.170 -0.031 0.000 0.291 552 I C -1.961 173.779 176.117 -0.629 0.000 1.019 552 I CA -2.254 58.390 61.300 -1.094 0.000 1.302 552 I CB 0.934 38.063 38.000 -1.452 0.000 1.401 552 I HN 0.272 nan 8.210 nan 0.000 0.485 553 P HA 0.033 nan 4.420 nan 0.000 0.271 553 P C -0.423 176.766 177.300 -0.186 0.000 1.216 553 P CA 0.007 62.983 63.100 -0.207 0.000 0.776 553 P CB 0.353 32.010 31.700 -0.072 0.000 0.881 554 N N -0.313 118.331 118.700 -0.094 0.000 2.725 554 N HA -0.190 4.532 4.740 -0.031 0.000 0.251 554 N C -0.136 175.369 175.510 -0.008 0.000 1.031 554 N CA 1.027 54.066 53.050 -0.019 0.000 0.720 554 N CB -1.390 37.132 38.487 0.059 0.000 0.930 554 N HN 0.585 nan 8.380 nan 0.000 0.543 555 D N 1.460 121.773 120.400 -0.145 0.000 2.450 555 D HA 0.187 4.808 4.640 -0.031 0.000 0.247 555 D C 0.257 176.553 176.300 -0.006 0.000 1.162 555 D CA 0.452 54.340 54.000 -0.187 0.000 0.879 555 D CB 0.608 41.225 40.800 -0.304 0.000 1.163 555 D HN 0.431 nan 8.370 nan 0.000 0.472 556 D N -0.921 119.565 120.400 0.143 0.000 2.752 556 D HA 0.174 4.796 4.640 -0.031 0.000 0.313 556 D C 0.639 177.023 176.300 0.140 0.000 1.225 556 D CA -0.519 53.546 54.000 0.109 0.000 0.976 556 D CB 0.045 40.897 40.800 0.087 0.000 1.443 556 D HN 0.112 nan 8.370 nan 0.000 0.515 557 S N -0.840 114.907 115.700 0.079 0.000 2.474 557 S HA -0.167 4.284 4.470 -0.031 0.000 0.235 557 S C 1.698 176.348 174.600 0.083 0.000 0.997 557 S CA 1.144 59.388 58.200 0.074 0.000 0.949 557 S CB -0.925 62.300 63.200 0.043 0.000 0.766 557 S HN 0.610 nan 8.310 nan 0.000 0.517 558 S N 0.596 116.324 115.700 0.047 0.000 2.481 558 S HA 0.124 4.576 4.470 -0.031 0.000 0.231 558 S C 0.267 174.820 174.600 -0.078 0.000 0.996 558 S CA -0.237 57.935 58.200 -0.046 0.000 0.942 558 S CB -0.905 62.210 63.200 -0.141 0.000 0.768 558 S HN 0.427 nan 8.310 nan 0.000 0.520 559 F N 3.271 123.253 119.950 0.053 0.000 2.462 559 F HA 0.386 4.895 4.527 -0.029 0.000 0.360 559 F C 0.777 176.722 175.800 0.242 0.000 1.134 559 F CA -0.268 57.804 58.000 0.119 0.000 1.148 559 F CB 0.497 39.497 39.000 -0.001 0.000 1.147 559 F HN -0.134 nan 8.300 nan 0.000 0.550 560 K N 4.009 124.621 120.400 0.355 0.000 2.159 560 K HA 0.338 4.640 4.320 -0.031 0.000 0.266 560 K C -0.768 175.955 176.600 0.206 0.000 0.975 560 K CA -1.145 55.302 56.287 0.267 0.000 0.865 560 K CB 2.231 34.812 32.500 0.135 0.000 1.087 560 K HN 0.417 nan 8.250 nan 0.000 0.446 561 L N 3.707 124.934 121.223 0.007 0.000 2.433 561 L HA 0.028 4.349 4.340 -0.031 0.000 0.275 561 L C 0.882 177.644 176.870 -0.181 0.000 1.128 561 L CA 0.986 55.596 54.840 -0.385 0.000 0.875 561 L CB 0.197 41.991 42.059 -0.442 0.000 1.171 561 L HN 0.530 nan 8.230 nan 0.000 0.463 562 E N 4.668 124.752 120.200 -0.192 0.000 2.413 562 E HA 0.165 4.497 4.350 -0.031 0.000 0.203 562 E C -0.677 175.801 176.600 -0.204 0.000 0.957 562 E CA 0.345 56.678 56.400 -0.111 0.000 0.950 562 E CB 0.739 30.410 29.700 -0.048 0.000 0.957 562 E HN 0.466 nan 8.360 nan 0.000 0.497 563 F N -0.431 119.167 119.950 -0.587 0.000 2.678 563 F HA 0.545 5.053 4.527 -0.032 0.000 0.308 563 F C -0.620 174.926 175.800 -0.425 0.000 1.118 563 F CA -0.353 57.238 58.000 -0.682 0.000 0.959 563 F CB 1.795 39.912 39.000 -1.472 0.000 1.305 563 F HN -0.041 nan 8.300 nan 0.000 0.443 564 G N 2.551 110.790 108.800 -0.934 0.000 2.451 564 G HA2 0.258 4.199 3.960 -0.031 0.000 0.292 564 G HA3 0.258 4.199 3.960 -0.031 0.000 0.292 564 G C -1.142 173.476 174.900 -0.470 0.000 1.427 564 G CA -0.341 44.404 45.100 -0.592 0.000 0.792 564 G HN 0.826 nan 8.290 nan 0.000 0.498 565 N N -1.407 117.133 118.700 -0.267 0.000 2.282 565 N HA 0.116 4.838 4.740 -0.031 0.000 0.185 565 N C 0.117 175.529 175.510 -0.164 0.000 1.099 565 N CA -0.031 52.823 53.050 -0.327 0.000 0.878 565 N CB 0.108 38.250 38.487 -0.575 0.000 0.993 565 N HN 0.502 nan 8.380 nan 0.000 0.481 566 Y N 1.295 121.473 120.300 -0.205 0.000 2.300 566 Y HA 0.332 4.863 4.550 -0.031 0.000 0.328 566 Y C -1.697 174.147 175.900 -0.093 0.000 1.270 566 Y CA -2.142 55.880 58.100 -0.130 0.000 1.352 566 Y CB 0.422 38.825 38.460 -0.097 0.000 1.286 566 Y HN -0.081 nan 8.280 nan 0.000 0.536 567 P HA -0.033 nan 4.420 nan 0.000 0.263 567 P C 0.110 177.429 177.300 0.032 0.000 1.195 567 P CA 0.244 63.350 63.100 0.010 0.000 0.762 567 P CB 0.631 32.331 31.700 -0.000 0.000 0.799 568 K N 3.319 123.729 120.400 0.018 0.000 2.160 568 K HA -0.205 4.097 4.320 -0.031 0.000 0.206 568 K C 1.103 177.713 176.600 0.017 0.000 1.047 568 K CA 1.578 57.871 56.287 0.009 0.000 0.930 568 K CB 0.036 32.545 32.500 0.016 0.000 0.720 568 K HN 0.311 nan 8.250 nan 0.000 0.450 569 K N -0.272 120.142 120.400 0.023 0.000 2.426 569 K HA -0.019 4.282 4.320 -0.031 0.000 0.193 569 K C 0.791 177.408 176.600 0.028 0.000 1.028 569 K CA 0.670 56.971 56.287 0.024 0.000 1.047 569 K CB 0.411 32.925 32.500 0.023 0.000 0.821 569 K HN 0.238 nan 8.250 nan 0.000 0.513 570 E N 0.221 120.443 120.200 0.037 0.000 2.526 570 E HA 0.066 4.397 4.350 -0.031 0.000 0.208 570 E C -0.537 176.095 176.600 0.053 0.000 0.997 570 E CA -0.122 56.306 56.400 0.047 0.000 0.961 570 E CB 1.081 30.817 29.700 0.060 0.000 1.030 570 E HN -0.092 nan 8.360 nan 0.000 0.483 571 V N 2.355 122.295 119.914 0.043 0.000 2.498 571 V HA 0.070 4.172 4.120 -0.031 0.000 0.279 571 V C -0.136 175.975 176.094 0.028 0.000 1.048 571 V CA -0.540 61.778 62.300 0.029 0.000 0.967 571 V CB 1.222 33.049 31.823 0.006 0.000 0.988 571 V HN 0.061 nan 8.190 nan 0.000 0.473 572 D N 4.041 124.461 120.400 0.034 0.000 2.428 572 D HA 0.416 5.037 4.640 -0.031 0.000 0.221 572 D C 0.923 177.275 176.300 0.087 0.000 1.123 572 D CA -0.001 54.027 54.000 0.047 0.000 0.869 572 D CB 1.584 42.404 40.800 0.034 0.000 1.032 572 D HN 0.562 nan 8.370 nan 0.000 0.506 573 A N 2.973 125.855 122.820 0.104 0.000 2.024 573 A HA -0.162 4.139 4.320 -0.031 0.000 0.220 573 A C 2.051 179.795 177.584 0.267 0.000 1.164 573 A CA 1.774 53.936 52.037 0.208 0.000 0.643 573 A CB -0.436 18.672 19.000 0.179 0.000 0.806 573 A HN 0.585 nan 8.150 nan 0.000 0.451 574 S N 0.236 116.017 115.700 0.135 0.000 2.522 574 S HA 0.036 4.487 4.470 -0.031 0.000 0.227 574 S C 1.093 175.697 174.600 0.007 0.000 0.986 574 S CA 0.533 58.771 58.200 0.063 0.000 0.929 574 S CB -0.882 62.335 63.200 0.028 0.000 0.769 574 S HN 0.815 nan 8.310 nan 0.000 0.529 575 S N 1.310 117.034 115.700 0.039 0.000 2.572 575 S HA 0.399 4.850 4.470 -0.031 0.000 0.279 575 S C 0.451 174.991 174.600 -0.100 0.000 1.341 575 S CA -0.801 57.389 58.200 -0.017 0.000 1.043 575 S CB 0.559 63.770 63.200 0.018 0.000 0.887 575 S HN 0.314 nan 8.310 nan 0.000 0.516 576 R N 1.125 121.465 120.500 -0.267 0.000 2.662 576 R HA 0.296 4.618 4.340 -0.031 0.000 0.396 576 R C -0.619 175.408 176.300 -0.455 0.000 1.096 576 R CA -0.144 55.527 56.100 -0.716 0.000 1.081 576 R CB 0.248 30.131 30.300 -0.694 0.000 1.382 576 R HN 0.717 nan 8.270 nan 0.000 0.580 577 T N 1.179 115.684 114.554 -0.083 0.000 2.848 577 T HA 0.482 4.813 4.350 -0.031 0.000 0.285 577 T C 0.048 174.834 174.700 0.143 0.000 0.995 577 T CA -0.482 61.649 62.100 0.052 0.000 0.970 577 T CB 2.181 71.038 68.868 -0.020 0.000 0.976 577 T HN -0.017 nan 8.240 nan 0.000 0.441 578 L N 3.312 124.631 121.223 0.160 0.000 2.326 578 L HA 0.421 4.743 4.340 -0.031 0.000 0.278 578 L C 0.869 177.654 176.870 -0.141 0.000 1.092 578 L CA -0.994 53.836 54.840 -0.018 0.000 0.810 578 L CB 0.586 42.603 42.059 -0.069 0.000 1.153 578 L HN 0.337 nan 8.230 nan 0.000 0.439 579 K N 2.736 122.947 120.400 -0.314 0.000 2.149 579 K HA 0.244 4.546 4.320 -0.031 0.000 0.245 579 K C -2.279 174.190 176.600 -0.218 0.000 1.024 579 K CA -1.737 54.354 56.287 -0.327 0.000 0.899 579 K CB -0.078 32.026 32.500 -0.660 0.000 1.038 579 K HN 0.210 nan 8.250 nan 0.000 0.496 580 P HA -0.093 nan 4.420 nan 0.000 0.261 580 P C -0.666 176.702 177.300 0.114 0.000 1.183 580 P CA 0.424 63.495 63.100 -0.048 0.000 0.761 580 P CB 0.021 31.787 31.700 0.109 0.000 0.785 581 W N -0.019 121.269 121.300 -0.020 0.000 3.520 581 W HA -0.228 4.415 4.660 -0.029 0.000 0.305 581 W C 0.525 176.999 176.519 -0.074 0.000 1.150 581 W CA 0.527 57.825 57.345 -0.078 0.000 0.656 581 W CB -2.048 27.376 29.460 -0.059 0.000 2.198 581 W HN 0.396 nan 8.180 nan 0.000 1.417 582 E N 1.070 121.269 120.200 -0.003 0.000 2.338 582 E HA 0.481 4.813 4.350 -0.031 0.000 0.272 582 E C 0.848 177.336 176.600 -0.186 0.000 1.029 582 E CA 0.409 56.746 56.400 -0.105 0.000 0.872 582 E CB 0.577 29.980 29.700 -0.495 0.000 1.015 582 E HN 0.112 nan 8.360 nan 0.000 0.417 583 G N 3.686 112.379 108.800 -0.178 0.000 2.524 583 G HA2 0.570 4.512 3.960 -0.031 0.000 0.310 583 G HA3 0.570 4.512 3.960 -0.031 0.000 0.310 583 G C -1.102 173.643 174.900 -0.258 0.000 1.279 583 G CA -0.686 44.273 45.100 -0.235 0.000 0.974 583 G HN 0.500 nan 8.290 nan 0.000 0.484 584 R N 1.019 121.342 120.500 -0.295 0.000 2.621 584 R HA 0.408 4.730 4.340 -0.031 0.000 0.284 584 R C -1.218 174.912 176.300 -0.282 0.000 0.998 584 R CA -0.901 55.014 56.100 -0.308 0.000 0.895 584 R CB 2.408 32.554 30.300 -0.257 0.000 1.195 584 R HN 0.296 nan 8.270 nan 0.000 0.450 585 I N 3.633 124.035 120.570 -0.281 0.000 2.362 585 I HA 0.313 4.464 4.170 -0.031 0.000 0.289 585 I C -0.669 175.381 176.117 -0.112 0.000 0.994 585 I CA -0.869 60.345 61.300 -0.143 0.000 1.158 585 I CB 0.901 38.856 38.000 -0.075 0.000 1.315 585 I HN 0.522 nan 8.210 nan 0.000 0.451 586 Y N 6.121 126.493 120.300 0.120 0.000 2.387 586 Y HA 0.609 5.141 4.550 -0.031 0.000 0.336 586 Y C 0.332 176.409 175.900 0.295 0.000 1.067 586 Y CA -0.599 57.656 58.100 0.258 0.000 1.114 586 Y CB 1.922 40.643 38.460 0.436 0.000 1.208 586 Y HN 0.332 nan 8.280 nan 0.000 0.458 587 I N 1.830 122.609 120.570 0.348 0.000 2.498 587 I HA 0.345 4.496 4.170 -0.031 0.000 0.290 587 I C -0.599 175.538 176.117 0.033 0.000 1.032 587 I CA -0.702 60.715 61.300 0.195 0.000 1.073 587 I CB 2.087 40.138 38.000 0.085 0.000 1.251 587 I HN 0.496 nan 8.210 nan 0.000 0.426 588 S N 5.997 121.553 115.700 -0.240 0.000 2.472 588 S HA 0.534 4.985 4.470 -0.031 0.000 0.303 588 S C -0.563 173.894 174.600 -0.238 0.000 1.099 588 S CA -0.567 57.338 58.200 -0.491 0.000 1.077 588 S CB 1.005 63.399 63.200 -1.344 0.000 1.031 588 S HN 0.705 nan 8.310 nan 0.000 0.487 589 E N 0.000 120.112 120.200 -0.147 0.000 2.725 589 E HA 0.000 4.332 4.350 -0.031 0.000 0.291 589 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 589 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 589 E HN 0.000 nan 8.360 nan 0.000 0.440