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 1zkx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFXXXXXX XXXXXSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFAAA SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.103 63.100 0.004 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 K N 0.762 121.150 120.400 -0.020 0.000 2.368 2 K HA 0.432 4.752 4.320 0.000 0.000 0.282 2 K C -0.117 176.452 176.600 -0.051 0.000 1.035 2 K CA 0.128 56.392 56.287 -0.038 0.000 0.973 2 K CB 0.140 32.609 32.500 -0.051 0.000 0.957 2 K HN 0.286 nan 8.250 nan 0.000 0.474 3 I N 3.297 123.832 120.570 -0.059 0.000 2.377 3 I HA 0.231 4.401 4.170 0.000 0.000 0.293 3 I C -0.228 175.789 176.117 -0.166 0.000 0.987 3 I CA -0.727 60.523 61.300 -0.085 0.000 1.185 3 I CB 1.440 39.425 38.000 -0.025 0.000 1.341 3 I HN 0.509 nan 8.210 nan 0.000 0.455 4 N N 4.098 122.645 118.700 -0.256 0.000 2.456 4 N HA 0.260 5.001 4.740 0.000 0.000 0.288 4 N C -0.535 174.627 175.510 -0.580 0.000 1.059 4 N CA -0.272 52.497 53.050 -0.470 0.000 0.946 4 N CB 1.820 39.925 38.487 -0.636 0.000 1.150 4 N HN 0.414 nan 8.380 nan 0.000 0.479 5 S N 1.996 117.351 115.700 -0.576 0.000 2.422 5 S HA 0.514 4.985 4.470 0.000 0.000 0.298 5 S C -0.718 173.573 174.600 -0.515 0.000 1.118 5 S CA -0.466 57.485 58.200 -0.414 0.000 1.083 5 S CB -0.054 63.012 63.200 -0.224 0.000 0.971 5 S HN 0.290 nan 8.310 nan 0.000 0.478 6 F N 2.108 121.979 119.950 -0.131 0.000 2.561 6 F HA 0.493 5.020 4.527 0.000 0.000 0.321 6 F C 0.510 176.180 175.800 -0.218 0.000 1.065 6 F CA -1.165 56.735 58.000 -0.167 0.000 0.934 6 F CB 1.360 40.208 39.000 -0.252 0.000 1.215 6 F HN 0.335 nan 8.300 nan 0.000 0.471 7 N N 0.823 119.570 118.700 0.078 0.000 2.456 7 N HA 0.090 4.830 4.740 0.000 0.000 0.296 7 N C 0.439 175.928 175.510 -0.035 0.000 1.102 7 N CA -0.496 52.567 53.050 0.022 0.000 0.924 7 N CB 1.225 39.752 38.487 0.067 0.000 1.186 7 N HN 0.705 nan 8.380 nan 0.000 0.492 8 Y N 2.305 122.516 120.300 -0.149 0.000 2.333 8 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 8 Y C 1.720 177.710 175.900 0.150 0.000 1.144 8 Y CA 1.710 59.769 58.100 -0.070 0.000 1.228 8 Y CB 0.085 38.556 38.460 0.019 0.000 0.985 8 Y HN 0.596 nan 8.280 nan 0.000 0.542 9 N N -0.912 117.893 118.700 0.175 0.000 2.461 9 N HA -0.066 4.674 4.740 0.000 0.000 0.188 9 N C -0.572 174.984 175.510 0.077 0.000 1.134 9 N CA 0.462 53.583 53.050 0.117 0.000 0.878 9 N CB -0.727 37.839 38.487 0.132 0.000 0.972 9 N HN 0.117 nan 8.380 nan 0.000 0.456 10 D N 2.842 123.301 120.400 0.099 0.000 2.506 10 D HA 0.048 4.688 4.640 0.000 0.000 0.234 10 D C -2.000 174.329 176.300 0.048 0.000 1.143 10 D CA -0.557 53.505 54.000 0.104 0.000 0.871 10 D CB 0.502 41.413 40.800 0.185 0.000 1.190 10 D HN 0.293 nan 8.370 nan 0.000 0.459 11 P HA 0.010 nan 4.420 nan 0.000 0.271 11 P C -0.193 177.077 177.300 -0.050 0.000 1.218 11 P CA -0.427 62.671 63.100 -0.004 0.000 0.780 11 P CB 0.695 32.405 31.700 0.016 0.000 0.901 12 V N 3.713 123.567 119.914 -0.101 0.000 2.529 12 V HA -0.077 4.043 4.120 0.000 0.000 0.292 12 V C 1.498 177.554 176.094 -0.063 0.000 1.028 12 V CA 0.621 62.825 62.300 -0.160 0.000 1.074 12 V CB -0.498 31.190 31.823 -0.225 0.000 0.958 12 V HN 0.703 nan 8.190 nan 0.000 0.481 13 N N 1.903 120.573 118.700 -0.049 0.000 2.204 13 N HA 0.087 4.828 4.740 0.000 0.000 0.219 13 N C 0.206 175.730 175.510 0.023 0.000 1.151 13 N CA -0.192 52.857 53.050 -0.001 0.000 0.867 13 N CB 0.197 38.694 38.487 0.018 0.000 1.043 13 N HN 0.590 nan 8.380 nan 0.000 0.516 14 D N -0.391 120.045 120.400 0.061 0.000 3.039 14 D HA -0.228 4.412 4.640 0.000 0.000 0.222 14 D C 0.729 177.134 176.300 0.175 0.000 1.179 14 D CA 0.832 54.944 54.000 0.187 0.000 0.880 14 D CB -0.582 40.259 40.800 0.068 0.000 1.115 14 D HN 0.614 nan 8.370 nan 0.000 0.416 15 R N -1.381 119.204 120.500 0.142 0.000 2.789 15 R HA 0.090 4.431 4.340 0.000 0.000 0.166 15 R C 2.146 178.593 176.300 0.245 0.000 0.957 15 R CA 0.960 57.163 56.100 0.171 0.000 1.084 15 R CB -0.205 30.152 30.300 0.095 0.000 1.312 15 R HN 0.195 nan 8.270 nan 0.000 0.546 16 T N -1.312 113.324 114.554 0.136 0.000 3.022 16 T HA 0.423 4.773 4.350 0.000 0.000 0.250 16 T C 0.707 175.350 174.700 -0.095 0.000 1.060 16 T CA 0.043 62.162 62.100 0.031 0.000 1.013 16 T CB 0.325 69.275 68.868 0.136 0.000 0.982 16 T HN -0.042 nan 8.240 nan 0.000 0.508 17 I N 2.457 122.974 120.570 -0.089 0.000 2.478 17 I HA 0.582 4.752 4.170 0.000 0.000 0.287 17 I C -1.322 174.642 176.117 -0.256 0.000 1.042 17 I CA -1.281 59.820 61.300 -0.331 0.000 1.067 17 I CB 1.909 39.633 38.000 -0.459 0.000 1.233 17 I HN 0.126 nan 8.210 nan 0.000 0.431 18 L N 3.887 124.895 121.223 -0.357 0.000 2.963 18 L HA 0.582 4.922 4.340 0.000 0.000 0.273 18 L C -1.673 174.871 176.870 -0.544 0.000 1.078 18 L CA -1.104 53.491 54.840 -0.409 0.000 0.970 18 L CB 0.458 42.428 42.059 -0.150 0.000 1.564 18 L HN 0.239 nan 8.230 nan 0.000 0.381 19 Y N 0.552 120.743 120.300 -0.182 0.000 2.342 19 Y HA 0.838 5.388 4.550 0.000 0.000 0.334 19 Y C -0.079 175.782 175.900 -0.066 0.000 1.067 19 Y CA -0.518 57.520 58.100 -0.103 0.000 1.128 19 Y CB 1.530 39.956 38.460 -0.057 0.000 1.200 19 Y HN 0.348 nan 8.280 nan 0.000 0.464 20 I N 2.928 123.565 120.570 0.112 0.000 2.689 20 I HA 0.375 4.545 4.170 0.000 0.000 0.299 20 I C -0.649 175.385 176.117 -0.138 0.000 1.059 20 I CA -1.178 60.110 61.300 -0.019 0.000 1.055 20 I CB 2.351 40.270 38.000 -0.135 0.000 1.243 20 I HN 0.457 nan 8.210 nan 0.000 0.425 21 K N 7.012 127.192 120.400 -0.366 0.000 2.530 21 K HA 0.474 4.795 4.320 0.000 0.000 0.230 21 K C -2.728 173.692 176.600 -0.301 0.000 1.002 21 K CA -1.543 54.372 56.287 -0.620 0.000 1.014 21 K CB 1.379 33.067 32.500 -1.354 0.000 1.286 21 K HN 0.158 nan 8.250 nan 0.000 0.480 22 P HA 0.015 nan 4.420 nan 0.000 0.271 22 P C -0.057 177.200 177.300 -0.072 0.000 1.233 22 P CA -0.202 62.868 63.100 -0.051 0.000 0.789 22 P CB 0.554 32.278 31.700 0.040 0.000 0.951 23 G N -0.246 108.530 108.800 -0.040 0.000 2.491 23 G HA2 0.354 4.314 3.960 0.000 0.000 0.242 23 G HA3 0.354 4.314 3.960 0.000 0.000 0.242 23 G C 0.984 175.875 174.900 -0.014 0.000 1.266 23 G CA 0.247 45.326 45.100 -0.035 0.000 0.844 23 G HN 0.830 nan 8.290 nan 0.000 0.571 24 G N -0.241 108.548 108.800 -0.019 0.000 2.336 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 24 G C 0.819 175.717 174.900 -0.002 0.000 1.053 24 G CA 0.579 45.680 45.100 0.001 0.000 0.625 24 G HN 1.010 nan 8.290 nan 0.000 0.511 25 C N 0.342 119.631 119.300 -0.017 0.000 2.403 25 C HA 0.692 5.152 4.460 0.000 0.000 0.361 25 C C 1.679 176.593 174.990 -0.127 0.000 1.274 25 C CA 0.604 59.610 59.018 -0.019 0.000 2.433 25 C CB 1.346 29.121 27.740 0.059 0.000 2.323 25 C HN 0.671 nan 8.230 nan 0.000 0.614 26 Q N -0.630 119.079 119.800 -0.152 0.000 2.422 26 Q HA 0.139 4.479 4.340 0.000 0.000 0.255 26 Q C 0.097 175.905 176.000 -0.319 0.000 0.864 26 Q CA 0.371 56.057 55.803 -0.194 0.000 0.968 26 Q CB 0.335 29.014 28.738 -0.097 0.000 1.130 26 Q HN 0.704 nan 8.270 nan 0.000 0.556 27 E N 0.152 120.105 120.200 -0.412 0.000 2.318 27 E HA 0.276 4.626 4.350 0.000 0.000 0.265 27 E C -1.050 174.985 176.600 -0.942 0.000 1.069 27 E CA -0.426 55.636 56.400 -0.563 0.000 0.893 27 E CB 0.815 30.171 29.700 -0.573 0.000 1.076 27 E HN 0.003 nan 8.360 nan 0.000 0.414 28 F N 1.758 121.351 119.950 -0.595 0.000 2.361 28 F HA 0.255 4.782 4.527 0.000 0.000 0.364 28 F C -0.667 174.933 175.800 -0.333 0.000 1.117 28 F CA -0.646 57.096 58.000 -0.429 0.000 1.071 28 F CB 0.473 39.297 39.000 -0.293 0.000 1.188 28 F HN 0.308 nan 8.300 nan 0.000 0.464 29 Y N 2.110 122.512 120.300 0.171 0.000 2.323 29 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 29 Y C 0.429 176.449 175.900 0.201 0.000 1.092 29 Y CA -1.544 56.672 58.100 0.193 0.000 1.150 29 Y CB 0.791 39.322 38.460 0.118 0.000 1.200 29 Y HN 0.417 nan 8.280 nan 0.000 0.472 30 K N 1.975 122.585 120.400 0.350 0.000 2.511 30 K HA 0.185 4.506 4.320 0.000 0.000 0.280 30 K C -0.567 175.907 176.600 -0.211 0.000 1.008 30 K CA 0.477 56.685 56.287 -0.133 0.000 1.050 30 K CB 0.266 32.605 32.500 -0.268 0.000 0.889 30 K HN 0.782 nan 8.250 nan 0.000 0.484 31 S N 2.439 117.827 115.700 -0.519 0.000 2.632 31 S HA 0.652 5.123 4.470 0.000 0.000 0.289 31 S C -1.426 172.702 174.600 -0.787 0.000 1.115 31 S CA -0.727 57.266 58.200 -0.345 0.000 0.889 31 S CB 0.803 64.017 63.200 0.023 0.000 1.116 31 S HN 0.448 nan 8.310 nan 0.000 0.486 32 F N 1.487 121.547 119.950 0.184 0.000 2.556 32 F HA 0.434 4.961 4.527 0.000 0.000 0.314 32 F C 0.221 175.887 175.800 -0.223 0.000 1.106 32 F CA -0.971 56.953 58.000 -0.125 0.000 0.911 32 F CB 1.167 40.041 39.000 -0.209 0.000 1.190 32 F HN 0.390 nan 8.300 nan 0.000 0.448 33 N N 3.592 121.951 118.700 -0.569 0.000 2.807 33 N HA 0.129 4.869 4.740 0.000 0.000 0.259 33 N C 1.020 176.346 175.510 -0.307 0.000 1.149 33 N CA 0.143 52.540 53.050 -1.088 0.000 1.042 33 N CB 0.100 37.709 38.487 -1.463 0.000 1.367 33 N HN 0.848 nan 8.380 nan 0.000 0.516 34 I N 1.870 122.296 120.570 -0.240 0.000 2.530 34 I HA -0.175 3.995 4.170 0.000 0.000 0.257 34 I C 0.242 176.210 176.117 -0.248 0.000 1.179 34 I CA 1.037 62.201 61.300 -0.227 0.000 1.440 34 I CB 0.082 37.782 38.000 -0.501 0.000 1.087 34 I HN 0.595 nan 8.210 nan 0.000 0.440 35 M N -1.638 117.805 119.600 -0.262 0.000 2.822 35 M HA 0.226 4.706 4.480 0.000 0.000 0.275 35 M C -0.515 175.691 176.300 -0.157 0.000 1.084 35 M CA -0.933 54.269 55.300 -0.163 0.000 0.814 35 M CB 0.874 33.430 32.600 -0.074 0.000 1.693 35 M HN -0.276 nan 8.290 nan 0.000 0.531 36 K N 2.304 122.650 120.400 -0.090 0.000 2.427 36 K HA -0.141 4.179 4.320 0.000 0.000 0.262 36 K C -0.240 176.352 176.600 -0.014 0.000 1.094 36 K CA 1.568 57.826 56.287 -0.048 0.000 1.184 36 K CB -0.220 32.268 32.500 -0.019 0.000 0.796 36 K HN 0.850 nan 8.250 nan 0.000 0.491 37 N N 1.450 120.168 118.700 0.030 0.000 2.778 37 N HA -0.236 4.504 4.740 0.000 0.000 0.249 37 N C -0.780 174.827 175.510 0.163 0.000 1.069 37 N CA 1.566 54.704 53.050 0.146 0.000 0.831 37 N CB -1.093 37.466 38.487 0.120 0.000 1.142 37 N HN 0.533 nan 8.380 nan 0.000 0.573 38 I N -0.201 120.362 120.570 -0.012 0.000 2.465 38 I HA 0.389 4.560 4.170 0.000 0.000 0.291 38 I C -0.541 175.460 176.117 -0.193 0.000 1.014 38 I CA -0.665 60.649 61.300 0.023 0.000 1.093 38 I CB 1.098 39.105 38.000 0.011 0.000 1.267 38 I HN -0.105 nan 8.210 nan 0.000 0.431 39 W N 6.344 127.669 121.300 0.043 0.000 2.819 39 W HA 0.623 5.284 4.660 0.000 0.000 0.337 39 W C -0.663 175.904 176.519 0.079 0.000 1.077 39 W CA -0.346 57.029 57.345 0.051 0.000 1.226 39 W CB 1.417 30.904 29.460 0.045 0.000 1.419 39 W HN 0.114 nan 8.180 nan 0.000 0.502 40 I N 4.211 124.965 120.570 0.308 0.000 2.354 40 I HA 0.393 4.564 4.170 0.000 0.000 0.292 40 I C -0.402 175.971 176.117 0.426 0.000 0.989 40 I CA -0.858 60.627 61.300 0.308 0.000 1.188 40 I CB 1.001 39.118 38.000 0.196 0.000 1.342 40 I HN 0.209 nan 8.210 nan 0.000 0.457 41 I N 8.242 129.050 120.570 0.396 0.000 2.405 41 I HA 0.267 4.437 4.170 0.000 0.000 0.280 41 I C -2.144 174.185 176.117 0.354 0.000 1.027 41 I CA -1.717 59.795 61.300 0.353 0.000 1.161 41 I CB 1.460 39.601 38.000 0.236 0.000 1.300 41 I HN 0.282 nan 8.210 nan 0.000 0.463 42 P HA 0.036 nan 4.420 nan 0.000 0.246 42 P C -0.508 176.758 177.300 -0.058 0.000 1.675 42 P CA 0.578 63.870 63.100 0.320 0.000 0.908 42 P CB -0.108 31.835 31.700 0.407 0.000 1.890 43 E N 0.440 120.530 120.200 -0.183 0.000 2.378 43 E HA 0.397 4.747 4.350 0.000 0.000 0.265 43 E C 0.108 176.487 176.600 -0.369 0.000 0.932 43 E CA -0.983 55.197 56.400 -0.365 0.000 0.795 43 E CB 1.300 30.611 29.700 -0.648 0.000 1.296 43 E HN -0.017 nan 8.360 nan 0.000 0.438 44 R N 1.859 122.151 120.500 -0.346 0.000 2.298 44 R HA 0.167 4.507 4.340 0.000 0.000 0.310 44 R C 0.211 176.455 176.300 -0.092 0.000 1.068 44 R CA -0.499 55.487 56.100 -0.190 0.000 0.957 44 R CB -0.110 30.100 30.300 -0.150 0.000 1.003 44 R HN 0.368 nan 8.270 nan 0.000 0.454 45 N N 3.278 121.991 118.700 0.022 0.000 2.396 45 N HA -0.070 4.671 4.740 0.000 0.000 0.287 45 N C 0.765 176.390 175.510 0.192 0.000 1.316 45 N CA 0.154 53.247 53.050 0.073 0.000 0.972 45 N CB 0.527 39.072 38.487 0.096 0.000 1.341 45 N HN 0.439 nan 8.380 nan 0.000 0.487 46 V N 2.422 122.413 119.914 0.128 0.000 3.514 46 V HA 0.304 4.424 4.120 0.000 0.000 0.301 46 V C 0.976 177.169 176.094 0.164 0.000 1.346 46 V CA -0.325 62.099 62.300 0.208 0.000 1.156 46 V CB -0.806 31.030 31.823 0.021 0.000 1.029 46 V HN 0.366 nan 8.190 nan 0.000 0.428 47 I N 3.031 123.675 120.570 0.123 0.000 2.668 47 I HA 0.406 4.576 4.170 0.000 0.000 0.285 47 I C 1.494 177.661 176.117 0.083 0.000 1.168 47 I CA 1.291 62.645 61.300 0.090 0.000 1.424 47 I CB -0.007 38.037 38.000 0.073 0.000 1.377 47 I HN 0.510 nan 8.210 nan 0.000 0.560 48 G N 3.945 112.786 108.800 0.068 0.000 2.314 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.292 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.292 48 G C 0.088 175.027 174.900 0.065 0.000 1.059 48 G CA 0.438 45.571 45.100 0.055 0.000 0.982 48 G HN 0.973 nan 8.290 nan 0.000 0.505 49 T N -3.858 110.756 114.554 0.100 0.000 2.696 49 T HA 0.807 5.157 4.350 0.000 0.000 0.291 49 T C -0.509 174.271 174.700 0.133 0.000 1.095 49 T CA 0.046 62.224 62.100 0.130 0.000 1.026 49 T CB 2.683 71.711 68.868 0.266 0.000 1.390 49 T HN 0.551 nan 8.240 nan 0.000 0.513 50 T N 1.847 116.494 114.554 0.154 0.000 2.861 50 T HA 0.539 4.889 4.350 0.000 0.000 0.287 50 T C -2.131 172.677 174.700 0.180 0.000 1.003 50 T CA -1.571 60.597 62.100 0.115 0.000 0.977 50 T CB 1.655 70.559 68.868 0.060 0.000 0.996 50 T HN 0.386 nan 8.240 nan 0.000 0.448 51 P HA -0.142 nan 4.420 nan 0.000 0.219 51 P C 1.125 178.495 177.300 0.116 0.000 1.144 51 P CA 1.100 64.231 63.100 0.051 0.000 0.806 51 P CB 0.324 32.014 31.700 -0.016 0.000 0.771 52 Q N -0.986 118.873 119.800 0.097 0.000 2.163 52 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 52 Q C 1.685 177.717 176.000 0.054 0.000 0.954 52 Q CA 1.097 56.932 55.803 0.054 0.000 0.851 52 Q CB -0.982 27.762 28.738 0.010 0.000 0.928 52 Q HN 0.273 nan 8.270 nan 0.000 0.459 53 D N -0.393 120.058 120.400 0.084 0.000 2.315 53 D HA -0.134 4.506 4.640 0.000 0.000 0.211 53 D C 0.018 176.255 176.300 -0.106 0.000 0.977 53 D CA 0.803 54.780 54.000 -0.040 0.000 0.894 53 D CB -0.026 40.740 40.800 -0.057 0.000 0.910 53 D HN 0.140 nan 8.370 nan 0.000 0.490 67 Y N 0.340 119.873 120.300 -1.279 0.000 2.399 67 Y HA 0.690 5.240 4.550 0.000 0.000 0.327 67 Y C -2.333 172.962 175.900 -1.009 0.000 1.111 67 Y CA -1.091 56.364 58.100 -1.074 0.000 1.047 67 Y CB 1.029 38.594 38.460 -1.492 0.000 1.259 67 Y HN 0.813 nan 8.280 nan 0.000 0.434 68 Y N 3.767 123.581 120.300 -0.810 0.000 2.487 68 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 68 Y C -0.506 174.879 175.900 -0.858 0.000 1.076 68 Y CA -0.748 56.944 58.100 -0.680 0.000 1.115 68 Y CB 1.948 40.190 38.460 -0.364 0.000 1.235 68 Y HN 0.561 nan 8.280 nan 0.000 0.468 69 D N 2.315 122.478 120.400 -0.395 0.000 2.362 69 D HA 0.234 4.874 4.640 0.000 0.000 0.228 69 D C -2.531 173.754 176.300 -0.024 0.000 1.326 69 D CA -1.629 52.208 54.000 -0.272 0.000 0.927 69 D CB 1.489 42.051 40.800 -0.396 0.000 1.501 69 D HN 0.115 nan 8.370 nan 0.000 0.519 70 P HA -0.014 nan 4.420 nan 0.000 0.221 70 P C 0.517 177.825 177.300 0.014 0.000 1.145 70 P CA 0.936 64.067 63.100 0.053 0.000 0.795 70 P CB 0.248 31.968 31.700 0.033 0.000 0.775 71 N N -2.756 115.962 118.700 0.030 0.000 2.467 71 N HA -0.060 4.680 4.740 0.000 0.000 0.184 71 N C 0.249 175.799 175.510 0.066 0.000 1.106 71 N CA -0.144 52.925 53.050 0.031 0.000 0.892 71 N CB -0.349 38.164 38.487 0.043 0.000 0.969 71 N HN 0.141 nan 8.380 nan 0.000 0.454 72 Y N 1.474 121.749 120.300 -0.042 0.000 2.425 72 Y HA 0.111 4.661 4.550 0.000 0.000 0.331 72 Y C 0.613 176.463 175.900 -0.083 0.000 1.157 72 Y CA -0.716 57.361 58.100 -0.038 0.000 1.372 72 Y CB 0.169 38.614 38.460 -0.024 0.000 1.253 72 Y HN 0.010 nan 8.280 nan 0.000 0.536 73 L N 5.531 126.304 121.223 -0.751 0.000 3.597 73 L HA -0.338 4.002 4.340 0.000 0.000 0.440 73 L C 0.353 176.995 176.870 -0.381 0.000 1.277 73 L CA 0.413 54.831 54.840 -0.704 0.000 0.852 73 L CB -0.647 40.821 42.059 -0.984 0.000 1.708 73 L HN 0.748 nan 8.230 nan 0.000 0.885 74 Q N -1.320 118.336 119.800 -0.240 0.000 2.322 74 Q HA 0.217 4.557 4.340 0.000 0.000 0.250 74 Q C 1.030 176.957 176.000 -0.122 0.000 0.853 74 Q CA 0.985 56.691 55.803 -0.161 0.000 0.951 74 Q CB 1.095 29.767 28.738 -0.109 0.000 1.114 74 Q HN 0.692 nan 8.270 nan 0.000 0.523 75 S N -0.136 115.489 115.700 -0.124 0.000 2.651 75 S HA 0.310 4.780 4.470 0.000 0.000 0.291 75 S C 0.293 174.805 174.600 -0.147 0.000 1.141 75 S CA -0.523 57.622 58.200 -0.091 0.000 1.027 75 S CB 1.731 64.900 63.200 -0.053 0.000 1.043 75 S HN -0.180 nan 8.310 nan 0.000 0.530 76 D N 0.898 121.234 120.400 -0.106 0.000 2.144 76 D HA -0.048 4.592 4.640 0.000 0.000 0.199 76 D C 1.617 177.822 176.300 -0.158 0.000 0.984 76 D CA 1.308 55.209 54.000 -0.165 0.000 0.834 76 D CB -0.107 40.721 40.800 0.047 0.000 0.955 76 D HN 0.766 nan 8.370 nan 0.000 0.465 77 E N 0.694 120.855 120.200 -0.065 0.000 2.274 77 E HA -0.096 4.254 4.350 0.000 0.000 0.194 77 E C 1.487 178.053 176.600 -0.056 0.000 0.996 77 E CA 0.787 57.167 56.400 -0.033 0.000 0.840 77 E CB 0.027 29.727 29.700 -0.001 0.000 0.772 77 E HN 0.315 nan 8.360 nan 0.000 0.491 78 E N -0.236 119.907 120.200 -0.096 0.000 2.216 78 E HA -0.088 4.262 4.350 0.000 0.000 0.192 78 E C 1.704 178.219 176.600 -0.141 0.000 0.988 78 E CA 0.665 57.007 56.400 -0.098 0.000 0.834 78 E CB 0.126 29.747 29.700 -0.131 0.000 0.772 78 E HN 0.190 nan 8.360 nan 0.000 0.479 79 K N 0.588 120.832 120.400 -0.260 0.000 2.137 79 K HA -0.095 4.225 4.320 0.000 0.000 0.202 79 K C 1.791 178.317 176.600 -0.123 0.000 1.052 79 K CA 1.133 57.246 56.287 -0.292 0.000 0.961 79 K CB 0.011 32.046 32.500 -0.774 0.000 0.741 79 K HN -0.025 nan 8.250 nan 0.000 0.452 80 D N 1.122 121.435 120.400 -0.145 0.000 2.123 80 D HA -0.199 4.441 4.640 0.000 0.000 0.196 80 D C 1.992 178.304 176.300 0.020 0.000 0.992 80 D CA 1.252 55.251 54.000 -0.002 0.000 0.833 80 D CB 0.169 40.987 40.800 0.030 0.000 0.954 80 D HN 0.048 nan 8.370 nan 0.000 0.455 81 R N -0.992 119.526 120.500 0.030 0.000 2.082 81 R HA -0.186 4.154 4.340 0.000 0.000 0.234 81 R C 2.268 178.633 176.300 0.108 0.000 1.136 81 R CA 1.571 57.708 56.100 0.061 0.000 0.935 81 R CB -0.758 29.585 30.300 0.072 0.000 0.842 81 R HN 0.277 nan 8.270 nan 0.000 0.430 82 F N 1.430 121.371 119.950 -0.015 0.000 2.065 82 F HA -0.281 4.246 4.527 0.000 0.000 0.298 82 F C 1.983 177.812 175.800 0.049 0.000 1.112 82 F CA 1.836 59.849 58.000 0.022 0.000 1.212 82 F CB -0.729 38.261 39.000 -0.018 0.000 0.975 82 F HN 0.163 nan 8.300 nan 0.000 0.476 83 L N 0.805 122.034 121.223 0.010 0.000 2.012 83 L HA -0.223 4.118 4.340 0.000 0.000 0.210 83 L C 2.237 179.036 176.870 -0.118 0.000 1.073 83 L CA 2.021 56.799 54.840 -0.103 0.000 0.748 83 L CB -0.962 41.060 42.059 -0.061 0.000 0.891 83 L HN 0.013 nan 8.230 nan 0.000 0.431 84 K N -0.422 119.942 120.400 -0.059 0.000 2.097 84 K HA -0.024 4.296 4.320 0.000 0.000 0.205 84 K C 1.959 178.541 176.600 -0.031 0.000 1.050 84 K CA 1.651 57.915 56.287 -0.038 0.000 0.938 84 K CB -0.333 32.160 32.500 -0.011 0.000 0.718 84 K HN 0.372 nan 8.250 nan 0.000 0.442 85 I N -0.292 120.252 120.570 -0.043 0.000 2.133 85 I HA -0.284 3.887 4.170 0.000 0.000 0.238 85 I C 1.928 178.041 176.117 -0.007 0.000 1.074 85 I CA 1.002 62.284 61.300 -0.031 0.000 1.342 85 I CB -0.413 37.566 38.000 -0.036 0.000 1.053 85 I HN -0.113 nan 8.210 nan 0.000 0.404 86 V N 0.728 120.587 119.914 -0.091 0.000 2.250 86 V HA -0.358 3.763 4.120 0.000 0.000 0.250 86 V C 2.514 178.709 176.094 0.168 0.000 1.060 86 V CA 2.707 65.039 62.300 0.054 0.000 1.030 86 V CB -1.208 30.515 31.823 -0.168 0.000 0.643 86 V HN 0.497 nan 8.190 nan 0.000 0.445 87 T N -0.824 113.739 114.554 0.016 0.000 2.803 87 T HA -0.255 4.095 4.350 0.000 0.000 0.269 87 T C 1.928 176.685 174.700 0.095 0.000 1.052 87 T CA 1.862 63.971 62.100 0.014 0.000 1.136 87 T CB -0.210 68.618 68.868 -0.066 0.000 0.864 87 T HN 0.515 nan 8.240 nan 0.000 0.467 88 K N 0.715 121.165 120.400 0.084 0.000 2.062 88 K HA 0.036 4.356 4.320 0.000 0.000 0.205 88 K C 2.198 178.887 176.600 0.148 0.000 1.051 88 K CA 0.994 57.340 56.287 0.100 0.000 0.941 88 K CB -0.207 32.350 32.500 0.095 0.000 0.719 88 K HN 0.305 nan 8.250 nan 0.000 0.440 89 I N 0.438 121.110 120.570 0.171 0.000 2.286 89 I HA -0.247 3.923 4.170 0.000 0.000 0.248 89 I C 1.931 178.087 176.117 0.064 0.000 1.115 89 I CA 1.035 62.418 61.300 0.139 0.000 1.392 89 I CB -0.292 37.791 38.000 0.138 0.000 1.065 89 I HN 0.092 nan 8.210 nan 0.000 0.418 90 F N 1.493 121.433 119.950 -0.016 0.000 2.075 90 F HA -0.233 4.294 4.527 0.000 0.000 0.297 90 F C 2.518 178.312 175.800 -0.010 0.000 1.113 90 F CA 1.644 59.624 58.000 -0.033 0.000 1.218 90 F CB -0.727 38.246 39.000 -0.045 0.000 0.984 90 F HN 0.096 nan 8.300 nan 0.000 0.472 91 N N 0.157 118.966 118.700 0.183 0.000 2.094 91 N HA -0.246 4.494 4.740 0.000 0.000 0.191 91 N C 2.057 177.612 175.510 0.075 0.000 1.023 91 N CA 1.456 54.564 53.050 0.097 0.000 0.857 91 N CB -0.469 38.054 38.487 0.060 0.000 1.013 91 N HN 0.248 nan 8.380 nan 0.000 0.426 92 R N 0.998 121.542 120.500 0.074 0.000 2.105 92 R HA -0.013 4.327 4.340 0.000 0.000 0.239 92 R C 2.193 178.580 176.300 0.146 0.000 1.135 92 R CA 1.051 57.195 56.100 0.073 0.000 0.967 92 R CB -0.154 30.173 30.300 0.045 0.000 0.861 92 R HN 0.211 nan 8.270 nan 0.000 0.442 93 I N 0.523 121.136 120.570 0.072 0.000 2.333 93 I HA -0.176 3.994 4.170 0.000 0.000 0.246 93 I C 2.082 178.292 176.117 0.156 0.000 1.106 93 I CA 1.054 62.434 61.300 0.133 0.000 1.411 93 I CB -0.422 37.495 38.000 -0.140 0.000 1.082 93 I HN 0.295 nan 8.210 nan 0.000 0.420 94 N N 1.656 120.400 118.700 0.073 0.000 2.106 94 N HA -0.181 4.559 4.740 0.000 0.000 0.188 94 N C 1.423 176.956 175.510 0.038 0.000 1.029 94 N CA 1.692 54.775 53.050 0.055 0.000 0.848 94 N CB -0.364 38.161 38.487 0.064 0.000 1.007 94 N HN 0.279 nan 8.380 nan 0.000 0.423 95 N N -0.180 118.545 118.700 0.041 0.000 2.430 95 N HA -0.153 4.587 4.740 0.000 0.000 0.186 95 N C -0.162 175.334 175.510 -0.025 0.000 1.032 95 N CA 0.190 53.246 53.050 0.010 0.000 0.893 95 N CB -0.258 38.237 38.487 0.014 0.000 0.957 95 N HN 0.333 nan 8.380 nan 0.000 0.442 96 N N 1.429 120.110 118.700 -0.033 0.000 2.426 96 N HA 0.070 4.811 4.740 0.000 0.000 0.275 96 N C 0.990 176.395 175.510 -0.176 0.000 1.019 96 N CA -0.180 52.751 53.050 -0.199 0.000 0.941 96 N CB 1.339 39.510 38.487 -0.527 0.000 1.123 96 N HN 0.023 nan 8.380 nan 0.000 0.486 97 L N 2.477 123.598 121.223 -0.170 0.000 1.991 97 L HA -0.291 4.049 4.340 0.000 0.000 0.221 97 L C 2.170 178.989 176.870 -0.085 0.000 1.079 97 L CA 1.596 56.370 54.840 -0.109 0.000 0.778 97 L CB -0.618 41.378 42.059 -0.105 0.000 0.893 97 L HN 0.544 nan 8.230 nan 0.000 0.437 98 S N -0.420 115.197 115.700 -0.137 0.000 2.447 98 S HA -0.077 4.393 4.470 0.000 0.000 0.233 98 S C 1.883 176.521 174.600 0.062 0.000 1.006 98 S CA 0.945 59.125 58.200 -0.033 0.000 0.957 98 S CB -0.323 62.834 63.200 -0.072 0.000 0.773 98 S HN 0.642 nan 8.310 nan 0.000 0.507 99 G N 1.462 110.267 108.800 0.007 0.000 2.395 99 G HA2 0.047 4.008 3.960 0.000 0.000 0.214 99 G HA3 0.047 4.008 3.960 0.000 0.000 0.214 99 G C 1.453 176.381 174.900 0.047 0.000 1.177 99 G CA 0.629 45.813 45.100 0.140 0.000 0.794 99 G HN 0.534 nan 8.290 nan 0.000 0.532 100 G N 0.970 109.785 108.800 0.025 0.000 2.450 100 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 100 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 100 G C 1.737 176.648 174.900 0.018 0.000 1.130 100 G CA 0.763 45.873 45.100 0.015 0.000 0.760 100 G HN 0.446 nan 8.290 nan 0.000 0.557 101 I N -0.097 120.501 120.570 0.047 0.000 2.202 101 I HA -0.090 4.081 4.170 0.000 0.000 0.242 101 I C 2.534 178.687 176.117 0.059 0.000 1.091 101 I CA 0.526 61.883 61.300 0.095 0.000 1.368 101 I CB -0.197 37.904 38.000 0.168 0.000 1.058 101 I HN 0.184 nan 8.210 nan 0.000 0.410 102 L N 0.803 121.995 121.223 -0.051 0.000 2.079 102 L HA -0.190 4.150 4.340 0.000 0.000 0.210 102 L C 2.231 178.926 176.870 -0.292 0.000 1.081 102 L CA 1.851 56.386 54.840 -0.508 0.000 0.752 102 L CB -0.483 41.234 42.059 -0.571 0.000 0.896 102 L HN 0.144 nan 8.230 nan 0.000 0.433 103 L N -0.761 120.380 121.223 -0.138 0.000 2.027 103 L HA -0.168 4.173 4.340 0.000 0.000 0.206 103 L C 2.593 179.447 176.870 -0.026 0.000 1.074 103 L CA 1.457 56.257 54.840 -0.068 0.000 0.745 103 L CB -0.656 41.395 42.059 -0.013 0.000 0.898 103 L HN 0.334 nan 8.230 nan 0.000 0.433 104 E N 0.595 120.790 120.200 -0.009 0.000 2.058 104 E HA -0.252 4.098 4.350 0.000 0.000 0.194 104 E C 2.028 178.640 176.600 0.021 0.000 0.997 104 E CA 1.499 57.907 56.400 0.013 0.000 0.801 104 E CB -0.015 29.701 29.700 0.026 0.000 0.746 104 E HN 0.256 nan 8.360 nan 0.000 0.450 105 E N 0.276 120.486 120.200 0.017 0.000 2.058 105 E HA -0.176 4.174 4.350 0.000 0.000 0.194 105 E C 2.349 178.984 176.600 0.059 0.000 0.997 105 E CA 1.127 57.558 56.400 0.052 0.000 0.801 105 E CB -0.408 29.319 29.700 0.045 0.000 0.746 105 E HN 0.389 nan 8.360 nan 0.000 0.450 106 L N 1.208 122.429 121.223 -0.004 0.000 2.046 106 L HA -0.186 4.154 4.340 0.000 0.000 0.208 106 L C 2.641 179.537 176.870 0.044 0.000 1.077 106 L CA 1.504 56.356 54.840 0.020 0.000 0.747 106 L CB -0.569 41.479 42.059 -0.018 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 S N -0.335 115.386 115.700 0.034 0.000 2.469 107 S HA -0.161 4.309 4.470 0.000 0.000 0.238 107 S C 1.622 176.237 174.600 0.025 0.000 0.998 107 S CA 0.963 59.184 58.200 0.034 0.000 0.957 107 S CB -0.129 63.084 63.200 0.022 0.000 0.764 107 S HN 0.457 nan 8.310 nan 0.000 0.514 108 K N 0.335 120.751 120.400 0.027 0.000 2.402 108 K HA 0.422 4.743 4.320 0.000 0.000 0.204 108 K C 0.748 177.338 176.600 -0.016 0.000 1.056 108 K CA 0.410 56.700 56.287 0.004 0.000 1.069 108 K CB 0.602 33.110 32.500 0.014 0.000 0.888 108 K HN 0.328 nan 8.250 nan 0.000 0.546 109 A N 1.714 124.533 122.820 -0.002 0.000 2.648 109 A HA 0.096 4.417 4.320 0.000 0.000 0.269 109 A C -0.548 176.975 177.584 -0.102 0.000 1.392 109 A CA -0.462 51.498 52.037 -0.129 0.000 1.019 109 A CB -0.783 18.233 19.000 0.026 0.000 1.009 109 A HN 0.198 nan 8.150 nan 0.000 0.565 110 N N 2.086 120.783 118.700 -0.006 0.000 2.294 110 N HA 0.143 4.884 4.740 0.000 0.000 0.263 110 N C -2.809 172.839 175.510 0.230 0.000 1.281 110 N CA -0.291 52.831 53.050 0.120 0.000 0.846 110 N CB -0.056 38.517 38.487 0.144 0.000 1.061 110 N HN 0.243 nan 8.380 nan 0.000 0.478 111 P HA -0.064 nan 4.420 nan 0.000 0.266 111 P C -0.498 176.958 177.300 0.261 0.000 1.195 111 P CA -0.024 63.202 63.100 0.211 0.000 0.768 111 P CB 0.212 32.004 31.700 0.153 0.000 0.838 112 Y N 3.314 123.640 120.300 0.044 0.000 2.578 112 Y HA 0.051 4.602 4.550 0.000 0.000 0.339 112 Y C 0.473 176.230 175.900 -0.238 0.000 1.231 112 Y CA 0.151 57.982 58.100 -0.448 0.000 1.461 112 Y CB 0.174 38.437 38.460 -0.329 0.000 1.323 112 Y HN 0.202 nan 8.280 nan 0.000 0.590 113 L N 7.059 127.613 121.223 -1.116 0.000 2.391 113 L HA 0.378 4.718 4.340 0.000 0.000 0.249 113 L C 0.533 177.159 176.870 -0.408 0.000 1.308 113 L CA 0.280 54.754 54.840 -0.610 0.000 1.209 113 L CB -1.331 40.320 42.059 -0.680 0.000 1.401 113 L HN 0.913 nan 8.230 nan 0.000 0.416 114 G N 1.347 110.078 108.800 -0.115 0.000 2.352 114 G HA2 0.202 4.162 3.960 0.000 0.000 0.302 114 G HA3 0.202 4.162 3.960 0.000 0.000 0.302 114 G C -1.693 173.011 174.900 -0.326 0.000 1.370 114 G CA -0.599 44.495 45.100 -0.009 0.000 0.918 114 G HN 0.510 nan 8.290 nan 0.000 0.610 115 N N -1.824 116.434 118.700 -0.736 0.000 3.526 115 N HA 0.405 5.145 4.740 0.000 0.000 0.328 115 N C 0.160 175.074 175.510 -0.994 0.000 1.601 115 N CA -0.228 51.771 53.050 -1.752 0.000 0.834 115 N CB 0.343 38.439 38.487 -0.651 0.000 1.983 115 N HN 0.256 nan 8.380 nan 0.000 0.579 116 D N -0.716 119.353 120.400 -0.552 0.000 2.178 116 D HA -0.086 4.554 4.640 0.000 0.000 0.201 116 D C 0.006 176.107 176.300 -0.332 0.000 0.980 116 D CA 1.437 55.307 54.000 -0.217 0.000 0.842 116 D CB -0.436 40.271 40.800 -0.154 0.000 0.948 116 D HN 0.532 nan 8.370 nan 0.000 0.472 117 N N -0.269 118.143 118.700 -0.479 0.000 2.268 117 N HA 0.009 4.749 4.740 0.000 0.000 0.204 117 N C -0.197 175.112 175.510 -0.336 0.000 1.124 117 N CA 0.069 52.883 53.050 -0.392 0.000 0.838 117 N CB 0.771 38.986 38.487 -0.453 0.000 0.994 117 N HN 0.071 nan 8.380 nan 0.000 0.489 118 T N -2.774 111.574 114.554 -0.344 0.000 2.908 118 T HA 0.532 4.882 4.350 0.000 0.000 0.290 118 T C -2.941 171.640 174.700 -0.199 0.000 1.034 118 T CA -2.392 59.499 62.100 -0.348 0.000 1.010 118 T CB 2.015 70.557 68.868 -0.544 0.000 1.068 118 T HN -0.289 nan 8.240 nan 0.000 0.481 119 P HA 0.208 nan 4.420 nan 0.000 0.267 119 P C 0.074 177.349 177.300 -0.041 0.000 1.200 119 P CA -0.192 62.862 63.100 -0.077 0.000 0.772 119 P CB 0.429 32.094 31.700 -0.058 0.000 0.855 120 D N 1.010 121.397 120.400 -0.020 0.000 2.289 120 D HA -0.082 4.558 4.640 0.000 0.000 0.207 120 D C 1.137 177.433 176.300 -0.007 0.000 0.966 120 D CA 0.976 54.983 54.000 0.012 0.000 0.868 120 D CB -0.611 40.200 40.800 0.018 0.000 0.943 120 D HN 0.543 nan 8.370 nan 0.000 0.514 121 N N 0.588 119.271 118.700 -0.028 0.000 2.521 121 N HA -0.120 4.621 4.740 0.000 0.000 0.188 121 N C -0.094 175.359 175.510 -0.095 0.000 1.146 121 N CA 0.415 53.435 53.050 -0.050 0.000 0.893 121 N CB 0.024 38.490 38.487 -0.034 0.000 0.975 121 N HN 0.090 nan 8.380 nan 0.000 0.451 122 Q N -1.566 118.176 119.800 -0.097 0.000 2.482 122 Q HA 0.443 4.783 4.340 0.000 0.000 0.286 122 Q C -1.441 174.513 176.000 -0.076 0.000 1.007 122 Q CA -0.888 54.834 55.803 -0.135 0.000 0.801 122 Q CB 0.397 29.107 28.738 -0.046 0.000 1.455 122 Q HN -0.067 nan 8.270 nan 0.000 0.398 123 F N 1.087 121.019 119.950 -0.031 0.000 2.429 123 F HA 0.388 4.915 4.527 0.000 0.000 0.348 123 F C 0.313 176.081 175.800 -0.052 0.000 1.109 123 F CA 0.006 57.944 58.000 -0.102 0.000 1.232 123 F CB 0.645 39.544 39.000 -0.168 0.000 1.157 123 F HN 0.709 nan 8.300 nan 0.000 0.564 124 H N 3.015 122.105 119.070 0.033 0.000 2.469 124 H HA 0.617 5.174 4.556 0.000 0.000 0.342 124 H C -1.064 174.216 175.328 -0.080 0.000 1.115 124 H CA -0.635 55.392 56.048 -0.035 0.000 1.204 124 H CB 0.936 30.665 29.762 -0.055 0.000 1.492 124 H HN 0.484 nan 8.280 nan 0.000 0.499 125 I N 5.263 125.466 120.570 -0.613 0.000 2.382 125 I HA 0.494 4.664 4.170 0.000 0.000 0.286 125 I C 0.430 176.208 176.117 -0.566 0.000 1.002 125 I CA -0.317 60.718 61.300 -0.443 0.000 1.135 125 I CB 1.487 39.332 38.000 -0.259 0.000 1.288 125 I HN 0.746 nan 8.210 nan 0.000 0.448 126 G N 3.664 112.276 108.800 -0.314 0.000 3.021 126 G HA2 0.210 4.170 3.960 0.000 0.000 0.290 126 G HA3 0.210 4.170 3.960 0.000 0.000 0.290 126 G C -0.064 174.806 174.900 -0.051 0.000 1.291 126 G CA -0.200 44.809 45.100 -0.151 0.000 0.834 126 G HN 0.445 nan 8.290 nan 0.000 0.564 127 D N 0.033 120.434 120.400 0.001 0.000 2.312 127 D HA -0.001 4.639 4.640 0.000 0.000 0.211 127 D C 2.333 178.649 176.300 0.026 0.000 0.964 127 D CA 1.058 55.063 54.000 0.008 0.000 0.877 127 D CB 0.221 41.032 40.800 0.019 0.000 0.924 127 D HN 0.340 nan 8.370 nan 0.000 0.515 128 A N 0.497 123.346 122.820 0.048 0.000 2.123 128 A HA -0.022 4.298 4.320 0.000 0.000 0.214 128 A C 1.932 179.550 177.584 0.057 0.000 1.152 128 A CA 1.057 53.133 52.037 0.064 0.000 0.728 128 A CB 0.126 19.183 19.000 0.095 0.000 0.814 128 A HN 0.206 nan 8.150 nan 0.000 0.464 129 S N -2.419 113.298 115.700 0.029 0.000 2.819 129 S HA 0.689 5.159 4.470 0.000 0.000 0.249 129 S C 0.119 174.718 174.600 -0.002 0.000 1.030 129 S CA 0.383 58.597 58.200 0.023 0.000 1.052 129 S CB 0.024 63.228 63.200 0.006 0.000 1.017 129 S HN 1.314 nan 8.310 nan 0.000 0.576 130 A N 0.944 123.753 122.820 -0.019 0.000 2.577 130 A HA 0.716 5.036 4.320 0.000 0.000 0.297 130 A C -0.752 176.801 177.584 -0.053 0.000 1.060 130 A CA -0.504 51.508 52.037 -0.041 0.000 0.697 130 A CB 1.203 20.168 19.000 -0.060 0.000 1.281 130 A HN 1.121 nan 8.150 nan 0.000 0.402 131 V N -0.829 119.038 119.914 -0.079 0.000 2.919 131 V HA 0.768 4.888 4.120 0.000 0.000 0.316 131 V C -0.224 175.805 176.094 -0.108 0.000 1.077 131 V CA -0.872 61.369 62.300 -0.098 0.000 0.977 131 V CB 1.519 33.271 31.823 -0.118 0.000 1.039 131 V HN 0.912 nan 8.190 nan 0.000 0.441 132 E N 2.314 122.453 120.200 -0.101 0.000 2.366 132 E HA 0.649 4.999 4.350 0.000 0.000 0.266 132 E C -0.403 176.219 176.600 0.038 0.000 1.051 132 E CA -0.184 56.202 56.400 -0.024 0.000 0.884 132 E CB 1.615 31.326 29.700 0.019 0.000 1.006 132 E HN 0.784 nan 8.360 nan 0.000 0.417 133 I N -2.143 118.462 120.570 0.058 0.000 3.191 133 I HA 0.593 4.764 4.170 0.000 0.000 0.313 133 I C -1.244 174.710 176.117 -0.272 0.000 1.193 133 I CA -1.168 60.108 61.300 -0.040 0.000 0.968 133 I CB 2.226 40.038 38.000 -0.314 0.000 1.262 133 I HN 0.209 nan 8.210 nan 0.000 0.456 134 K N 1.806 121.978 120.400 -0.380 0.000 2.501 134 K HA 0.556 4.876 4.320 0.000 0.000 0.252 134 K C -1.648 174.741 176.600 -0.353 0.000 0.934 134 K CA -0.551 55.419 56.287 -0.528 0.000 0.797 134 K CB 2.426 34.529 32.500 -0.661 0.000 1.270 134 K HN 0.357 nan 8.250 nan 0.000 0.431 135 F N 0.314 120.256 119.950 -0.013 0.000 2.348 135 F HA 0.080 4.607 4.527 0.000 0.000 0.308 135 F C 2.210 178.063 175.800 0.087 0.000 1.175 135 F CA -0.262 57.751 58.000 0.021 0.000 1.080 135 F CB 0.509 39.498 39.000 -0.018 0.000 1.341 135 F HN 0.660 nan 8.300 nan 0.000 0.518 136 S N 0.458 116.332 115.700 0.290 0.000 2.370 136 S HA -0.273 4.198 4.470 0.000 0.000 0.226 136 S C 1.253 175.932 174.600 0.132 0.000 1.033 136 S CA 1.491 59.817 58.200 0.211 0.000 1.011 136 S CB -1.154 62.116 63.200 0.116 0.000 0.852 136 S HN 0.741 nan 8.310 nan 0.000 0.457 137 N N 1.735 120.503 118.700 0.113 0.000 2.567 137 N HA 0.227 4.967 4.740 0.000 0.000 0.195 137 N C 1.200 176.720 175.510 0.015 0.000 1.242 137 N CA 0.739 53.821 53.050 0.052 0.000 0.884 137 N CB -0.902 37.611 38.487 0.043 0.000 1.007 137 N HN 0.681 nan 8.380 nan 0.000 0.450 138 G N -0.891 107.902 108.800 -0.010 0.000 2.189 138 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 138 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 138 G C 0.200 175.014 174.900 -0.144 0.000 0.975 138 G CA 0.720 45.744 45.100 -0.127 0.000 0.644 138 G HN 0.885 nan 8.290 nan 0.000 0.537 139 S N -0.669 115.012 115.700 -0.031 0.000 2.603 139 S HA 0.648 5.118 4.470 0.000 0.000 0.268 139 S C -0.013 174.502 174.600 -0.141 0.000 1.317 139 S CA -0.341 57.842 58.200 -0.029 0.000 1.012 139 S CB 1.945 65.203 63.200 0.098 0.000 0.926 139 S HN 0.481 nan 8.310 nan 0.000 0.539 140 Q N 0.690 120.395 119.800 -0.160 0.000 2.245 140 Q HA 0.483 4.824 4.340 0.000 0.000 0.256 140 Q C -0.753 175.159 176.000 -0.147 0.000 0.942 140 Q CA -0.526 55.135 55.803 -0.236 0.000 0.896 140 Q CB 1.401 30.025 28.738 -0.190 0.000 1.272 140 Q HN 0.785 nan 8.270 nan 0.000 0.442 141 D N 0.657 120.921 120.400 -0.226 0.000 3.344 141 D HA 0.545 5.185 4.640 0.000 0.000 0.308 141 D C -1.257 174.978 176.300 -0.110 0.000 1.356 141 D CA -0.394 53.540 54.000 -0.110 0.000 0.998 141 D CB 1.334 42.103 40.800 -0.051 0.000 1.370 141 D HN 0.553 nan 8.370 nan 0.000 0.610 142 I N -1.206 119.319 120.570 -0.076 0.000 2.994 142 I HA 0.690 4.861 4.170 0.000 0.000 0.306 142 I C -1.928 174.143 176.117 -0.078 0.000 1.195 142 I CA -0.991 60.261 61.300 -0.079 0.000 1.001 142 I CB 2.671 40.639 38.000 -0.052 0.000 1.244 142 I HN 0.261 nan 8.210 nan 0.000 0.437 143 L N 4.462 125.618 121.223 -0.111 0.000 2.431 143 L HA 0.608 4.948 4.340 0.000 0.000 0.266 143 L C -1.733 175.095 176.870 -0.070 0.000 0.978 143 L CA -0.360 54.412 54.840 -0.114 0.000 0.822 143 L CB 2.082 43.961 42.059 -0.300 0.000 1.310 143 L HN 0.660 nan 8.230 nan 0.000 0.409 144 L N 7.106 128.335 121.223 0.010 0.000 2.360 144 L HA 0.535 4.875 4.340 0.000 0.000 0.265 144 L C -2.166 174.765 176.870 0.101 0.000 1.066 144 L CA -1.308 53.560 54.840 0.046 0.000 0.929 144 L CB 0.533 42.638 42.059 0.075 0.000 1.306 144 L HN 0.508 nan 8.230 nan 0.000 0.434 145 P HA 0.409 nan 4.420 nan 0.000 0.287 145 P C -0.583 176.811 177.300 0.156 0.000 1.296 145 P CA -0.491 62.724 63.100 0.192 0.000 0.811 145 P CB 1.928 33.757 31.700 0.214 0.000 1.211 146 N N -1.663 117.141 118.700 0.175 0.000 2.564 146 N HA 0.145 4.885 4.740 0.000 0.000 0.202 146 N C -0.173 175.419 175.510 0.137 0.000 1.052 146 N CA 0.590 53.721 53.050 0.134 0.000 0.872 146 N CB 0.340 38.893 38.487 0.111 0.000 1.303 146 N HN 0.125 nan 8.380 nan 0.000 0.440 147 V N 1.622 121.638 119.914 0.171 0.000 2.789 147 V HA 0.531 4.651 4.120 0.000 0.000 0.311 147 V C -0.871 175.358 176.094 0.225 0.000 1.073 147 V CA -0.715 61.687 62.300 0.171 0.000 0.921 147 V CB 2.903 34.817 31.823 0.151 0.000 1.009 147 V HN -0.049 nan 8.190 nan 0.000 0.426 148 I N 4.873 125.567 120.570 0.207 0.000 2.478 148 I HA 0.447 4.617 4.170 0.000 0.000 0.287 148 I C -1.054 175.200 176.117 0.229 0.000 1.042 148 I CA -0.534 60.909 61.300 0.237 0.000 1.067 148 I CB 1.936 40.049 38.000 0.188 0.000 1.233 148 I HN 0.316 nan 8.210 nan 0.000 0.431 149 I N 6.478 127.205 120.570 0.262 0.000 2.365 149 I HA 0.472 4.642 4.170 0.000 0.000 0.291 149 I C 0.082 176.407 176.117 0.347 0.000 1.004 149 I CA -0.200 61.279 61.300 0.299 0.000 1.311 149 I CB 1.188 39.374 38.000 0.312 0.000 1.401 149 I HN 0.558 nan 8.210 nan 0.000 0.491 150 M N 3.179 122.993 119.600 0.357 0.000 2.690 150 M HA 0.530 5.011 4.480 0.000 0.000 0.302 150 M C 0.487 176.988 176.300 0.334 0.000 1.234 150 M CA -0.649 54.834 55.300 0.305 0.000 0.853 150 M CB 2.532 35.231 32.600 0.165 0.000 1.748 150 M HN 0.677 nan 8.290 nan 0.000 0.469 151 G N 0.440 109.249 108.800 0.016 0.000 2.653 151 G HA2 0.538 4.498 3.960 0.000 0.000 0.265 151 G HA3 0.538 4.498 3.960 0.000 0.000 0.265 151 G C -0.139 174.742 174.900 -0.032 0.000 1.237 151 G CA -0.440 44.470 45.100 -0.318 0.000 0.946 151 G HN 0.902 nan 8.290 nan 0.000 0.522 152 A N -0.545 122.288 122.820 0.020 0.000 2.614 152 A HA 0.380 4.700 4.320 0.000 0.000 0.231 152 A C 0.773 178.412 177.584 0.092 0.000 1.076 152 A CA 0.977 53.074 52.037 0.100 0.000 0.767 152 A CB -0.134 18.968 19.000 0.171 0.000 1.012 152 A HN 0.859 nan 8.150 nan 0.000 0.512 153 E N 1.408 121.623 120.200 0.024 0.000 2.285 153 E HA 0.497 4.847 4.350 0.000 0.000 0.254 153 E C -2.265 174.182 176.600 -0.255 0.000 1.011 153 E CA -1.783 54.600 56.400 -0.029 0.000 0.873 153 E CB 0.035 29.691 29.700 -0.073 0.000 1.229 153 E HN 0.268 nan 8.360 nan 0.000 0.422 154 P HA -0.255 nan 4.420 nan 0.000 0.222 154 P C -0.080 176.867 177.300 -0.587 0.000 1.159 154 P CA 2.103 64.751 63.100 -0.754 0.000 0.920 154 P CB -0.096 31.213 31.700 -0.650 0.000 0.793 155 D N -0.888 119.133 120.400 -0.631 0.000 2.453 155 D HA 0.033 4.673 4.640 0.000 0.000 0.223 155 D C 0.943 176.855 176.300 -0.647 0.000 1.183 155 D CA -0.157 53.303 54.000 -0.900 0.000 0.933 155 D CB -0.321 40.112 40.800 -0.611 0.000 1.038 155 D HN -0.216 nan 8.370 nan 0.000 0.513 156 L N 3.304 124.074 121.223 -0.756 0.000 2.270 156 L HA -0.190 4.150 4.340 0.000 0.000 0.217 156 L C 1.660 178.210 176.870 -0.533 0.000 1.107 156 L CA 1.163 55.626 54.840 -0.629 0.000 0.772 156 L CB -0.621 40.918 42.059 -0.867 0.000 0.902 156 L HN 0.453 nan 8.230 nan 0.000 0.439 157 F N -0.597 118.970 119.950 -0.638 0.000 2.367 157 F HA 0.204 4.732 4.527 0.000 0.000 0.298 157 F C 1.711 177.153 175.800 -0.596 0.000 1.094 157 F CA -0.284 57.259 58.000 -0.761 0.000 1.409 157 F CB -1.135 37.247 39.000 -1.030 0.000 1.064 157 F HN -0.051 nan 8.300 nan 0.000 0.528 158 A N 0.570 123.263 122.820 -0.212 0.000 2.409 158 A HA 0.620 4.940 4.320 0.000 0.000 0.262 158 A C 0.070 177.665 177.584 0.018 0.000 1.113 158 A CA 0.185 52.161 52.037 -0.102 0.000 0.790 158 A CB -0.259 18.676 19.000 -0.108 0.000 1.046 158 A HN 0.207 nan 8.150 nan 0.000 0.496 159 A N 1.823 124.704 122.820 0.102 0.000 2.343 159 A HA 0.837 5.158 4.320 0.000 0.000 0.308 159 A C 0.000 177.690 177.584 0.176 0.000 1.092 159 A CA 0.200 52.363 52.037 0.209 0.000 0.751 159 A CB 1.073 20.265 19.000 0.320 0.000 1.203 159 A HN 2.312 nan 8.150 nan 0.000 0.452 160 A N 0.987 123.917 122.820 0.183 0.000 2.524 160 A HA 0.967 5.287 4.320 0.000 0.000 0.289 160 A C -0.372 177.312 177.584 0.167 0.000 1.248 160 A CA -0.033 52.095 52.037 0.152 0.000 0.712 160 A CB 1.249 20.304 19.000 0.093 0.000 1.312 160 A HN 2.205 nan 8.150 nan 0.000 0.441 161 S N -0.083 115.696 115.700 0.132 0.000 2.652 161 S HA 0.651 5.122 4.470 0.000 0.000 0.273 161 S C -0.932 173.707 174.600 0.065 0.000 1.172 161 S CA 0.382 58.656 58.200 0.124 0.000 1.009 161 S CB 0.728 64.035 63.200 0.179 0.000 1.094 161 S HN 2.202 nan 8.310 nan 0.000 0.471 162 S N 3.897 119.637 115.700 0.067 0.000 2.564 162 S HA 0.649 5.120 4.470 0.000 0.000 0.274 162 S C -1.065 173.568 174.600 0.055 0.000 1.124 162 S CA -1.005 57.221 58.200 0.043 0.000 0.869 162 S CB 1.423 64.645 63.200 0.036 0.000 1.105 162 S HN 0.700 nan 8.310 nan 0.000 0.472 163 N N 0.764 119.492 118.700 0.045 0.000 2.482 163 N HA 0.412 5.152 4.740 0.000 0.000 0.279 163 N C -0.331 175.204 175.510 0.042 0.000 1.182 163 N CA -0.655 52.426 53.050 0.051 0.000 0.969 163 N CB 0.679 39.198 38.487 0.053 0.000 1.201 163 N HN 0.560 nan 8.380 nan 0.000 0.523 164 I N 1.106 121.704 120.570 0.046 0.000 2.648 164 I HA -0.022 4.148 4.170 0.000 0.000 0.284 164 I C 0.548 176.683 176.117 0.029 0.000 1.153 164 I CA 0.524 61.848 61.300 0.041 0.000 1.426 164 I CB -0.107 37.922 38.000 0.048 0.000 1.381 164 I HN 0.247 nan 8.210 nan 0.000 0.571 165 S N 7.147 122.867 115.700 0.034 0.000 2.594 165 S HA 0.542 5.013 4.470 0.000 0.000 0.322 165 S C 0.211 174.846 174.600 0.059 0.000 1.085 165 S CA -0.654 57.566 58.200 0.034 0.000 1.116 165 S CB 0.964 64.186 63.200 0.036 0.000 0.979 165 S HN 0.325 nan 8.310 nan 0.000 0.465 166 L N 2.143 123.419 121.223 0.089 0.000 2.505 166 L HA 0.428 4.768 4.340 0.000 0.000 0.226 166 L C 1.218 178.163 176.870 0.125 0.000 1.211 166 L CA -1.060 53.853 54.840 0.122 0.000 0.828 166 L CB 0.223 42.394 42.059 0.187 0.000 1.331 166 L HN 0.464 nan 8.230 nan 0.000 0.513 167 R N 0.263 120.828 120.500 0.109 0.000 2.873 167 R HA -0.054 4.286 4.340 0.000 0.000 0.267 167 R C 0.331 176.694 176.300 0.104 0.000 1.009 167 R CA 0.394 56.544 56.100 0.084 0.000 1.152 167 R CB -0.297 30.037 30.300 0.057 0.000 1.047 167 R HN 0.641 nan 8.270 nan 0.000 0.470 168 N N 1.287 120.032 118.700 0.076 0.000 2.693 168 N HA -0.298 4.443 4.740 0.000 0.000 0.249 168 N C -0.825 174.753 175.510 0.115 0.000 1.119 168 N CA 0.397 53.494 53.050 0.078 0.000 0.717 168 N CB -0.779 37.743 38.487 0.058 0.000 1.071 168 N HN 0.681 nan 8.380 nan 0.000 0.555 169 N N -1.087 117.681 118.700 0.114 0.000 2.716 169 N HA -0.255 4.485 4.740 0.000 0.000 0.250 169 N C -0.832 174.781 175.510 0.172 0.000 1.033 169 N CA 1.136 54.256 53.050 0.117 0.000 0.727 169 N CB -0.907 37.634 38.487 0.090 0.000 0.950 169 N HN 0.536 nan 8.380 nan 0.000 0.541 170 Y N 0.846 121.191 120.300 0.074 0.000 2.350 170 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 170 Y C 0.316 176.294 175.900 0.131 0.000 1.006 170 Y CA -0.524 57.638 58.100 0.104 0.000 1.166 170 Y CB 0.644 39.143 38.460 0.064 0.000 1.168 170 Y HN 0.052 nan 8.280 nan 0.000 0.502 171 M N 9.994 129.330 119.600 -0.440 0.000 2.072 171 M HA 0.273 4.753 4.480 0.000 0.000 0.331 171 M C -1.845 174.125 176.300 -0.549 0.000 1.004 171 M CA -1.820 53.259 55.300 -0.369 0.000 0.952 171 M CB 1.769 34.289 32.600 -0.134 0.000 1.511 171 M HN 0.470 nan 8.290 nan 0.000 0.422 172 P HA -0.080 nan 4.420 nan 0.000 0.230 172 P C 0.944 178.328 177.300 0.141 0.000 1.158 172 P CA 1.034 64.106 63.100 -0.048 0.000 0.769 172 P CB 0.015 31.799 31.700 0.139 0.000 0.807 173 S N -1.556 114.160 115.700 0.028 0.000 2.603 173 S HA 0.074 4.544 4.470 0.000 0.000 0.220 173 S C 1.109 175.706 174.600 -0.005 0.000 0.967 173 S CA 0.013 58.252 58.200 0.064 0.000 0.920 173 S CB -1.209 62.025 63.200 0.057 0.000 0.773 173 S HN 0.185 nan 8.310 nan 0.000 0.529 174 N N 0.630 119.240 118.700 -0.151 0.000 2.235 174 N HA 0.196 4.936 4.740 0.000 0.000 0.231 174 N C -0.596 174.464 175.510 -0.749 0.000 1.177 174 N CA -0.178 52.642 53.050 -0.384 0.000 0.874 174 N CB 0.416 38.628 38.487 -0.458 0.000 1.097 174 N HN 0.406 nan 8.380 nan 0.000 0.518 175 H N -1.263 117.874 119.070 0.112 0.000 3.038 175 H HA 0.201 4.757 4.556 0.000 0.000 0.238 175 H C 1.156 176.433 175.328 -0.085 0.000 1.246 175 H CA 0.439 56.544 56.048 0.095 0.000 0.966 175 H CB 0.638 30.566 29.762 0.276 0.000 2.394 175 H HN 0.277 nan 8.280 nan 0.000 0.633 176 G N 0.954 109.823 108.800 0.115 0.000 2.458 176 G HA2 -0.420 3.540 3.960 0.000 0.000 0.237 176 G HA3 -0.420 3.540 3.960 0.000 0.000 0.237 176 G C 1.141 176.081 174.900 0.067 0.000 1.113 176 G CA 0.713 45.927 45.100 0.189 0.000 0.655 176 G HN 0.373 nan 8.290 nan 0.000 0.513 177 F N 1.953 122.009 119.950 0.177 0.000 2.202 177 F HA 0.278 4.805 4.527 0.000 0.000 0.301 177 F C 2.258 178.174 175.800 0.194 0.000 1.082 177 F CA 1.939 60.030 58.000 0.151 0.000 1.313 177 F CB -0.541 38.567 39.000 0.180 0.000 1.024 177 F HN 1.163 nan 8.300 nan 0.000 0.495 178 G N 0.074 109.073 108.800 0.332 0.000 2.860 178 G HA2 0.039 3.999 3.960 0.000 0.000 0.553 178 G HA3 0.039 3.999 3.960 0.000 0.000 0.553 178 G C -0.458 174.561 174.900 0.199 0.000 1.439 178 G CA -0.443 44.795 45.100 0.230 0.000 0.879 178 G HN 0.910 nan 8.290 nan 0.000 0.545 179 S N -1.494 114.292 115.700 0.143 0.000 2.588 179 S HA 0.700 5.171 4.470 0.000 0.000 0.269 179 S C -0.183 174.477 174.600 0.101 0.000 1.157 179 S CA -0.504 57.765 58.200 0.115 0.000 0.824 179 S CB 1.270 64.524 63.200 0.090 0.000 1.126 179 S HN 1.324 nan 8.310 nan 0.000 0.464 180 I N 1.788 122.411 120.570 0.089 0.000 2.710 180 I HA 0.357 4.527 4.170 0.000 0.000 0.286 180 I C 0.887 177.056 176.117 0.087 0.000 1.181 180 I CA 0.085 61.438 61.300 0.088 0.000 1.430 180 I CB 0.435 38.479 38.000 0.074 0.000 1.367 180 I HN 0.865 nan 8.210 nan 0.000 0.577 181 A N 7.945 130.823 122.820 0.096 0.000 2.306 181 A HA 0.687 5.007 4.320 0.000 0.000 0.314 181 A C -0.428 177.219 177.584 0.106 0.000 1.164 181 A CA -0.497 51.597 52.037 0.095 0.000 0.822 181 A CB 0.633 19.689 19.000 0.092 0.000 1.130 181 A HN 0.537 nan 8.150 nan 0.000 0.496 182 I N 3.583 124.215 120.570 0.103 0.000 2.390 182 I HA 0.245 4.415 4.170 0.000 0.000 0.283 182 I C -0.335 175.861 176.117 0.131 0.000 1.016 182 I CA -0.360 61.011 61.300 0.117 0.000 1.151 182 I CB 0.971 39.031 38.000 0.099 0.000 1.293 182 I HN 0.280 nan 8.210 nan 0.000 0.458 183 V N 5.885 125.895 119.914 0.160 0.000 2.509 183 V HA 0.373 4.493 4.120 0.000 0.000 0.284 183 V C 0.558 176.791 176.094 0.231 0.000 1.047 183 V CA -0.301 62.107 62.300 0.181 0.000 0.952 183 V CB 1.661 33.585 31.823 0.169 0.000 0.988 183 V HN 0.710 nan 8.190 nan 0.000 0.469 184 T N 6.087 120.783 114.554 0.237 0.000 2.758 184 T HA 0.555 4.905 4.350 0.000 0.000 0.285 184 T C -0.928 174.009 174.700 0.396 0.000 0.981 184 T CA -0.062 62.195 62.100 0.263 0.000 0.965 184 T CB 0.385 69.357 68.868 0.175 0.000 0.927 184 T HN 0.435 nan 8.240 nan 0.000 0.448 185 F N 2.599 122.705 119.950 0.261 0.000 2.539 185 F HA 0.588 5.116 4.527 0.000 0.000 0.318 185 F C -0.276 175.761 175.800 0.394 0.000 1.135 185 F CA -1.200 56.981 58.000 0.301 0.000 0.915 185 F CB 2.105 41.290 39.000 0.307 0.000 1.176 185 F HN 0.406 nan 8.300 nan 0.000 0.440 186 S N 7.977 123.624 115.700 -0.089 0.000 2.130 186 S HA 0.335 4.805 4.470 0.000 0.000 0.165 186 S C -1.730 172.707 174.600 -0.273 0.000 1.677 186 S CA -1.401 56.782 58.200 -0.027 0.000 1.227 186 S CB 0.412 63.671 63.200 0.099 0.000 1.115 186 S HN 0.554 nan 8.310 nan 0.000 0.452 187 P HA -0.108 nan 4.420 nan 0.000 0.223 187 P C 0.295 177.483 177.300 -0.188 0.000 1.144 187 P CA 1.000 63.759 63.100 -0.569 0.000 0.783 187 P CB 0.158 31.563 31.700 -0.491 0.000 0.771 188 E N -1.221 118.919 120.200 -0.100 0.000 2.394 188 E HA 0.107 4.457 4.350 0.000 0.000 0.191 188 E C -0.696 175.641 176.600 -0.438 0.000 1.044 188 E CA -0.051 56.205 56.400 -0.240 0.000 0.939 188 E CB -0.117 29.407 29.700 -0.293 0.000 1.089 188 E HN 0.398 nan 8.360 nan 0.000 0.456 189 Y N -0.572 119.763 120.300 0.058 0.000 2.298 189 Y HA 0.212 4.762 4.550 0.000 0.000 0.322 189 Y C -0.192 175.875 175.900 0.278 0.000 1.138 189 Y CA -0.602 57.614 58.100 0.193 0.000 1.127 189 Y CB 1.884 40.507 38.460 0.273 0.000 1.178 189 Y HN -0.183 nan 8.280 nan 0.000 0.428 190 S N 3.134 119.067 115.700 0.388 0.000 2.671 190 S HA 0.818 5.289 4.470 0.000 0.000 0.299 190 S C -0.992 173.681 174.600 0.122 0.000 1.116 190 S CA -0.672 57.703 58.200 0.292 0.000 0.912 190 S CB 0.703 63.940 63.200 0.061 0.000 1.130 190 S HN 0.437 nan 8.310 nan 0.000 0.501 191 F N 1.039 120.848 119.950 -0.235 0.000 2.403 191 F HA 0.720 5.248 4.527 0.000 0.000 0.326 191 F C 0.183 175.880 175.800 -0.173 0.000 1.081 191 F CA -1.108 56.567 58.000 -0.543 0.000 1.041 191 F CB 0.671 39.160 39.000 -0.852 0.000 1.234 191 F HN 0.468 nan 8.300 nan 0.000 0.503 192 R N 2.654 123.155 120.500 0.001 0.000 2.393 192 R HA 0.543 4.883 4.340 0.000 0.000 0.310 192 R C -1.852 174.526 176.300 0.130 0.000 0.968 192 R CA -0.682 55.389 56.100 -0.048 0.000 0.867 192 R CB 1.084 31.474 30.300 0.149 0.000 1.124 192 R HN 0.812 nan 8.270 nan 0.000 0.450 193 F N 1.844 121.823 119.950 0.048 0.000 2.576 193 F HA 0.518 5.046 4.527 0.000 0.000 0.313 193 F C -1.099 174.808 175.800 0.179 0.000 1.078 193 F CA -1.502 56.596 58.000 0.162 0.000 0.921 193 F CB 0.991 39.932 39.000 -0.097 0.000 1.232 193 F HN 0.516 nan 8.300 nan 0.000 0.459 194 N N 0.335 119.293 118.700 0.429 0.000 2.477 194 N HA 0.560 5.300 4.740 0.000 0.000 0.284 194 N C -1.448 174.301 175.510 0.399 0.000 1.182 194 N CA -0.604 52.614 53.050 0.280 0.000 0.949 194 N CB 1.557 40.141 38.487 0.161 0.000 1.204 194 N HN 0.803 nan 8.380 nan 0.000 0.526 195 D N -1.013 119.577 120.400 0.316 0.000 2.687 195 D HA 0.267 4.908 4.640 0.000 0.000 0.264 195 D C 0.144 176.571 176.300 0.213 0.000 1.091 195 D CA -0.583 53.614 54.000 0.327 0.000 1.123 195 D CB 0.221 41.292 40.800 0.452 0.000 1.407 195 D HN 0.526 nan 8.370 nan 0.000 0.591 196 N N 0.116 118.934 118.700 0.198 0.000 2.161 196 N HA -0.301 4.440 4.740 0.000 0.000 0.199 196 N C 0.984 176.560 175.510 0.110 0.000 0.990 196 N CA 2.830 55.966 53.050 0.143 0.000 0.902 196 N CB -0.699 37.872 38.487 0.140 0.000 1.074 196 N HN 0.515 nan 8.380 nan 0.000 0.556 197 S N 0.424 116.190 115.700 0.110 0.000 2.596 197 S HA 0.324 4.794 4.470 0.000 0.000 0.248 197 S C 0.435 175.061 174.600 0.043 0.000 1.162 197 S CA -0.187 58.056 58.200 0.071 0.000 1.185 197 S CB -1.007 62.233 63.200 0.066 0.000 0.833 197 S HN 0.490 nan 8.310 nan 0.000 0.472 198 M N -1.162 118.467 119.600 0.048 0.000 2.206 198 M HA -0.235 4.245 4.480 0.000 0.000 0.197 198 M C -1.338 174.932 176.300 -0.051 0.000 0.375 198 M CA 1.022 56.331 55.300 0.014 0.000 0.410 198 M CB -2.699 29.905 32.600 0.007 0.000 1.204 198 M HN 0.471 nan 8.290 nan 0.000 0.932 199 N N 1.584 120.231 118.700 -0.087 0.000 2.421 199 N HA 0.403 5.143 4.740 0.000 0.000 0.285 199 N C -0.827 174.423 175.510 -0.434 0.000 1.027 199 N CA -0.783 52.088 53.050 -0.299 0.000 0.918 199 N CB 1.046 39.307 38.487 -0.375 0.000 1.152 199 N HN 0.423 nan 8.380 nan 0.000 0.485 200 E N 2.177 122.079 120.200 -0.497 0.000 2.115 200 E HA 0.250 4.600 4.350 0.000 0.000 0.282 200 E C -1.045 175.142 176.600 -0.688 0.000 0.987 200 E CA -0.208 55.930 56.400 -0.437 0.000 0.797 200 E CB 0.963 30.505 29.700 -0.263 0.000 1.086 200 E HN 0.316 nan 8.360 nan 0.000 0.397 201 F N 2.237 121.887 119.950 -0.501 0.000 2.458 201 F HA 0.371 4.898 4.527 0.000 0.000 0.330 201 F C 0.222 175.450 175.800 -0.955 0.000 1.082 201 F CA -1.083 56.482 58.000 -0.726 0.000 0.995 201 F CB 0.967 39.470 39.000 -0.828 0.000 1.170 201 F HN 0.266 nan 8.300 nan 0.000 0.478 202 I N 2.074 122.383 120.570 -0.435 0.000 2.336 202 I HA 0.193 4.364 4.170 0.000 0.000 0.292 202 I C -0.073 175.850 176.117 -0.323 0.000 0.991 202 I CA -0.898 60.147 61.300 -0.424 0.000 1.227 202 I CB 1.160 38.941 38.000 -0.365 0.000 1.366 202 I HN 0.551 nan 8.210 nan 0.000 0.466 203 Q N 4.862 124.410 119.800 -0.419 0.000 2.274 203 Q HA -0.010 4.330 4.340 0.000 0.000 0.280 203 Q C -0.255 175.720 176.000 -0.042 0.000 1.047 203 Q CA 0.364 55.995 55.803 -0.286 0.000 0.907 203 Q CB 0.355 28.506 28.738 -0.979 0.000 1.171 203 Q HN 0.450 nan 8.270 nan 0.000 0.381 204 D N 4.798 125.242 120.400 0.072 0.000 2.425 204 D HA 0.040 4.680 4.640 0.000 0.000 0.247 204 D C -1.805 174.559 176.300 0.106 0.000 1.147 204 D CA -1.762 52.330 54.000 0.153 0.000 0.879 204 D CB 1.379 42.230 40.800 0.085 0.000 1.179 204 D HN 0.446 nan 8.370 nan 0.000 0.456 205 P HA -0.128 nan 4.420 nan 0.000 0.215 205 P C 0.964 178.386 177.300 0.203 0.000 1.153 205 P CA 1.806 65.017 63.100 0.186 0.000 0.853 205 P CB 0.142 31.886 31.700 0.074 0.000 0.788 206 A N -0.332 122.535 122.820 0.077 0.000 1.873 206 A HA -0.236 4.085 4.320 0.000 0.000 0.218 206 A C 2.151 179.623 177.584 -0.187 0.000 1.193 206 A CA 1.860 53.840 52.037 -0.095 0.000 0.629 206 A CB -1.798 17.096 19.000 -0.176 0.000 0.826 206 A HN 0.168 nan 8.150 nan 0.000 0.447 207 L N -0.206 120.924 121.223 -0.156 0.000 2.127 207 L HA -0.137 4.203 4.340 0.000 0.000 0.211 207 L C 2.444 179.330 176.870 0.027 0.000 1.089 207 L CA 2.700 57.469 54.840 -0.119 0.000 0.757 207 L CB -0.914 41.112 42.059 -0.055 0.000 0.899 207 L HN 0.418 nan 8.230 nan 0.000 0.434 208 T N -0.802 113.821 114.554 0.114 0.000 2.812 208 T HA -0.129 4.221 4.350 0.000 0.000 0.264 208 T C 1.745 176.513 174.700 0.114 0.000 1.042 208 T CA 1.336 63.567 62.100 0.219 0.000 1.140 208 T CB -0.267 68.828 68.868 0.379 0.000 0.870 208 T HN 0.260 nan 8.240 nan 0.000 0.445 209 L N 1.034 122.200 121.223 -0.095 0.000 2.046 209 L HA 0.103 4.444 4.340 0.000 0.000 0.208 209 L C 2.241 178.948 176.870 -0.272 0.000 1.077 209 L CA 1.695 56.280 54.840 -0.425 0.000 0.747 209 L CB -0.642 40.914 42.059 -0.838 0.000 0.896 209 L HN 0.247 nan 8.230 nan 0.000 0.432 210 M N -1.722 117.739 119.600 -0.232 0.000 2.213 210 M HA -0.226 4.255 4.480 0.000 0.000 0.263 210 M C 2.265 178.484 176.300 -0.135 0.000 1.062 210 M CA 1.783 56.955 55.300 -0.214 0.000 1.105 210 M CB -0.648 31.828 32.600 -0.207 0.000 1.385 210 M HN 0.461 nan 8.290 nan 0.000 0.417 211 H N 0.694 119.689 119.070 -0.125 0.000 2.321 211 H HA -0.137 4.419 4.556 0.000 0.000 0.300 211 H C 1.900 177.123 175.328 -0.175 0.000 1.087 211 H CA 1.780 57.758 56.048 -0.116 0.000 1.319 211 H CB 0.296 30.070 29.762 0.021 0.000 1.379 211 H HN 0.198 nan 8.280 nan 0.000 0.501 212 E N 0.600 120.908 120.200 0.179 0.000 2.150 212 E HA -0.114 4.236 4.350 0.000 0.000 0.193 212 E C 2.452 179.048 176.600 -0.007 0.000 0.985 212 E CA 0.635 57.140 56.400 0.175 0.000 0.814 212 E CB -0.132 29.662 29.700 0.157 0.000 0.752 212 E HN 0.586 nan 8.360 nan 0.000 0.466 213 L N 0.308 121.455 121.223 -0.126 0.000 2.291 213 L HA -0.042 4.299 4.340 0.000 0.000 0.214 213 L C 2.321 179.025 176.870 -0.276 0.000 1.120 213 L CA 0.547 55.277 54.840 -0.183 0.000 0.799 213 L CB -0.238 41.673 42.059 -0.248 0.000 0.925 213 L HN 0.075 nan 8.230 nan 0.000 0.446 214 I N -1.345 118.996 120.570 -0.382 0.000 2.500 214 I HA -0.208 3.962 4.170 0.000 0.000 0.252 214 I C 2.382 178.049 176.117 -0.751 0.000 1.142 214 I CA 0.603 61.551 61.300 -0.587 0.000 1.451 214 I CB -0.329 37.320 38.000 -0.584 0.000 1.093 214 I HN 0.287 nan 8.210 nan 0.000 0.430 215 H N 0.060 118.885 119.070 -0.408 0.000 2.462 215 H HA 0.022 4.579 4.556 0.000 0.000 0.292 215 H C 2.495 177.729 175.328 -0.156 0.000 1.049 215 H CA 0.882 56.773 56.048 -0.261 0.000 1.334 215 H CB 0.115 29.828 29.762 -0.082 0.000 1.404 215 H HN 0.194 nan 8.280 nan 0.000 0.544 216 S N 0.511 116.193 115.700 -0.030 0.000 2.357 216 S HA -0.082 4.388 4.470 0.000 0.000 0.221 216 S C 2.211 176.816 174.600 0.009 0.000 1.031 216 S CA 0.502 58.708 58.200 0.009 0.000 0.982 216 S CB -0.191 63.009 63.200 0.001 0.000 0.853 216 S HN 0.166 nan 8.310 nan 0.000 0.458 217 L N 1.816 122.987 121.223 -0.087 0.000 2.083 217 L HA -0.101 4.239 4.340 0.000 0.000 0.209 217 L C 1.892 178.865 176.870 0.171 0.000 1.083 217 L CA 1.891 56.735 54.840 0.007 0.000 0.752 217 L CB -0.795 41.178 42.059 -0.142 0.000 0.899 217 L HN 0.442 nan 8.230 nan 0.000 0.433 218 H N -1.881 117.189 119.070 -0.001 0.000 2.389 218 H HA -0.029 4.527 4.556 0.000 0.000 0.299 218 H C 2.023 177.414 175.328 0.106 0.000 1.081 218 H CA 0.559 56.609 56.048 0.004 0.000 1.345 218 H CB -0.132 29.614 29.762 -0.027 0.000 1.393 218 H HN 0.509 nan 8.280 nan 0.000 0.520 219 G N 0.445 109.377 108.800 0.220 0.000 2.464 219 G HA2 -0.121 3.840 3.960 0.000 0.000 0.217 219 G HA3 -0.121 3.840 3.960 0.000 0.000 0.217 219 G C 1.616 176.619 174.900 0.172 0.000 1.138 219 G CA 0.116 45.316 45.100 0.168 0.000 0.793 219 G HN 0.203 nan 8.290 nan 0.000 0.539 220 L N -1.037 120.293 121.223 0.179 0.000 2.093 220 L HA 0.022 4.362 4.340 0.000 0.000 0.208 220 L C 2.156 179.089 176.870 0.105 0.000 1.085 220 L CA 0.727 55.648 54.840 0.135 0.000 0.755 220 L CB -0.206 41.923 42.059 0.116 0.000 0.904 220 L HN 0.171 nan 8.230 nan 0.000 0.435 221 Y N 0.253 120.627 120.300 0.124 0.000 2.502 221 Y HA 0.159 4.709 4.550 0.000 0.000 0.295 221 Y C 1.612 177.682 175.900 0.284 0.000 1.193 221 Y CA 0.277 58.478 58.100 0.168 0.000 1.295 221 Y CB -0.373 38.181 38.460 0.156 0.000 1.059 221 Y HN 0.233 nan 8.280 nan 0.000 0.514 222 G N 0.853 109.837 108.800 0.307 0.000 2.338 222 G HA2 -0.204 3.756 3.960 0.000 0.000 0.296 222 G HA3 -0.204 3.756 3.960 0.000 0.000 0.296 222 G C 0.557 175.593 174.900 0.228 0.000 1.040 222 G CA 0.395 45.642 45.100 0.245 0.000 1.004 222 G HN 0.595 nan 8.290 nan 0.000 0.509 223 A N -0.794 122.153 122.820 0.212 0.000 2.713 223 A HA 0.565 4.885 4.320 0.000 0.000 0.296 223 A C 1.459 179.102 177.584 0.098 0.000 1.255 223 A CA 0.467 52.594 52.037 0.152 0.000 0.955 223 A CB 0.130 19.211 19.000 0.135 0.000 1.149 223 A HN 0.428 nan 8.150 nan 0.000 0.538 224 K N -0.671 119.770 120.400 0.068 0.000 2.353 224 K HA 0.098 4.418 4.320 0.000 0.000 0.195 224 K C 1.877 178.465 176.600 -0.020 0.000 1.031 224 K CA 0.506 56.820 56.287 0.046 0.000 1.079 224 K CB 0.402 32.936 32.500 0.056 0.000 0.857 224 K HN 0.452 nan 8.250 nan 0.000 0.535 225 G N 1.927 110.681 108.800 -0.076 0.000 2.469 225 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 225 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 225 G C 1.337 176.182 174.900 -0.092 0.000 1.136 225 G CA 0.774 45.798 45.100 -0.128 0.000 0.759 225 G HN 0.075 nan 8.290 nan 0.000 0.562 226 I N 1.116 121.616 120.570 -0.117 0.000 2.729 226 I HA -0.019 4.151 4.170 0.000 0.000 0.256 226 I C 3.103 179.085 176.117 -0.225 0.000 1.115 226 I CA 1.692 62.832 61.300 -0.266 0.000 1.446 226 I CB -1.392 36.396 38.000 -0.354 0.000 1.176 226 I HN 0.324 nan 8.210 nan 0.000 0.446 227 T N -0.962 113.541 114.554 -0.085 0.000 2.849 227 T HA -0.158 4.192 4.350 0.000 0.000 0.270 227 T C 1.506 176.250 174.700 0.073 0.000 1.066 227 T CA 1.948 64.058 62.100 0.017 0.000 1.130 227 T CB -0.978 67.942 68.868 0.088 0.000 0.864 227 T HN 0.415 nan 8.240 nan 0.000 0.481 228 T N -2.586 111.998 114.554 0.050 0.000 3.105 228 T HA 0.405 4.755 4.350 0.000 0.000 0.253 228 T C 1.389 176.142 174.700 0.088 0.000 1.047 228 T CA -0.226 61.915 62.100 0.068 0.000 0.944 228 T CB 0.188 69.080 68.868 0.039 0.000 1.016 228 T HN 0.461 nan 8.240 nan 0.000 0.544 229 K N -0.590 119.872 120.400 0.103 0.000 2.329 229 K HA 0.240 4.560 4.320 0.000 0.000 0.198 229 K C -0.442 176.380 176.600 0.371 0.000 1.085 229 K CA -0.152 56.245 56.287 0.184 0.000 0.961 229 K CB 0.438 33.029 32.500 0.152 0.000 0.971 229 K HN 0.210 nan 8.250 nan 0.000 0.502 230 Y N 0.747 121.088 120.300 0.069 0.000 2.299 230 Y HA 0.303 4.853 4.550 0.000 0.000 0.326 230 Y C 0.487 176.445 175.900 0.096 0.000 1.164 230 Y CA -0.650 57.493 58.100 0.071 0.000 1.234 230 Y CB 1.547 40.046 38.460 0.064 0.000 1.219 230 Y HN -0.090 nan 8.280 nan 0.000 0.497 231 T N 3.248 117.937 114.554 0.224 0.000 2.864 231 T HA 0.695 5.045 4.350 0.000 0.000 0.299 231 T C -1.323 173.460 174.700 0.139 0.000 1.166 231 T CA -0.679 61.540 62.100 0.199 0.000 1.007 231 T CB 0.733 69.697 68.868 0.160 0.000 1.219 231 T HN 0.414 nan 8.240 nan 0.000 0.506 232 I N 3.830 124.506 120.570 0.176 0.000 2.464 232 I HA 0.267 4.438 4.170 0.000 0.000 0.277 232 I C 0.843 177.025 176.117 0.109 0.000 1.040 232 I CA -0.706 60.645 61.300 0.085 0.000 1.153 232 I CB 1.444 39.427 38.000 -0.029 0.000 1.274 232 I HN 0.616 nan 8.210 nan 0.000 0.469 246 T N 2.879 117.574 114.554 0.235 0.000 2.902 246 T HA 0.146 4.496 4.350 0.000 0.000 0.301 246 T C 0.827 175.710 174.700 0.305 0.000 1.012 246 T CA -0.051 62.182 62.100 0.222 0.000 1.151 246 T CB 0.194 69.154 68.868 0.154 0.000 0.946 246 T HN 0.447 nan 8.240 nan 0.000 0.542 247 N N 2.503 121.313 118.700 0.182 0.000 2.454 247 N HA 0.019 4.759 4.740 0.000 0.000 0.254 247 N C 1.743 177.432 175.510 0.298 0.000 1.228 247 N CA -0.263 52.911 53.050 0.206 0.000 0.900 247 N CB 0.463 39.023 38.487 0.122 0.000 1.089 247 N HN 0.648 nan 8.380 nan 0.000 0.449 248 I N -1.053 119.741 120.570 0.372 0.000 2.850 248 I HA -0.182 3.988 4.170 0.000 0.000 0.266 248 I C 1.698 178.007 176.117 0.320 0.000 1.257 248 I CA 1.104 62.694 61.300 0.483 0.000 1.465 248 I CB -0.174 38.005 38.000 0.297 0.000 1.091 248 I HN 0.419 nan 8.210 nan 0.000 0.467 249 E N 2.182 122.506 120.200 0.207 0.000 2.110 249 E HA -0.237 4.113 4.350 0.000 0.000 0.193 249 E C 2.024 178.725 176.600 0.168 0.000 0.988 249 E CA 1.555 58.078 56.400 0.205 0.000 0.804 249 E CB -0.098 29.711 29.700 0.180 0.000 0.745 249 E HN 0.480 nan 8.360 nan 0.000 0.458 250 E N -0.429 119.753 120.200 -0.030 0.000 2.150 250 E HA -0.131 4.220 4.350 0.000 0.000 0.193 250 E C 1.966 178.282 176.600 -0.473 0.000 0.985 250 E CA 0.841 57.016 56.400 -0.375 0.000 0.814 250 E CB -0.348 28.885 29.700 -0.778 0.000 0.752 250 E HN 0.429 nan 8.360 nan 0.000 0.466 251 F N 0.572 120.521 119.950 -0.001 0.000 2.206 251 F HA -0.040 4.487 4.527 0.000 0.000 0.298 251 F C 2.380 178.235 175.800 0.092 0.000 1.090 251 F CA 0.470 58.520 58.000 0.082 0.000 1.323 251 F CB -0.410 38.649 39.000 0.098 0.000 1.028 251 F HN -0.068 nan 8.300 nan 0.000 0.492 252 L N -0.500 120.876 121.223 0.255 0.000 2.191 252 L HA -0.181 4.159 4.340 0.000 0.000 0.212 252 L C 2.173 179.158 176.870 0.192 0.000 1.103 252 L CA 1.346 56.314 54.840 0.213 0.000 0.769 252 L CB -0.803 41.397 42.059 0.235 0.000 0.908 252 L HN 0.183 nan 8.230 nan 0.000 0.438 253 T N -1.259 113.342 114.554 0.079 0.000 2.976 253 T HA -0.088 4.262 4.350 0.000 0.000 0.257 253 T C 1.504 176.160 174.700 -0.074 0.000 1.051 253 T CA 0.587 62.611 62.100 -0.127 0.000 1.141 253 T CB -0.163 68.347 68.868 -0.595 0.000 0.881 253 T HN 0.151 nan 8.240 nan 0.000 0.461 254 F N 1.982 121.868 119.950 -0.106 0.000 2.163 254 F HA 0.305 4.832 4.527 0.000 0.000 0.297 254 F C 1.648 177.526 175.800 0.130 0.000 1.094 254 F CA 0.895 58.930 58.000 0.058 0.000 1.290 254 F CB -0.715 38.358 39.000 0.122 0.000 1.017 254 F HN 0.361 nan 8.300 nan 0.000 0.483 255 G N -0.091 108.764 108.800 0.091 0.000 2.512 255 G HA2 0.170 4.130 3.960 0.000 0.000 0.254 255 G HA3 0.170 4.130 3.960 0.000 0.000 0.254 255 G C 0.715 175.544 174.900 -0.118 0.000 1.199 255 G CA 0.116 45.219 45.100 0.004 0.000 0.941 255 G HN 1.556 nan 8.290 nan 0.000 0.569 256 G N -2.350 106.295 108.800 -0.258 0.000 2.668 256 G HA2 0.157 4.117 3.960 0.000 0.000 0.266 256 G HA3 0.157 4.117 3.960 0.000 0.000 0.266 256 G C 1.639 176.319 174.900 -0.368 0.000 1.328 256 G CA 2.257 46.910 45.100 -0.744 0.000 0.911 256 G HN 2.695 nan 8.290 nan 0.000 0.567 257 T N -3.061 111.242 114.554 -0.418 0.000 2.987 257 T HA -0.161 4.189 4.350 0.000 0.000 0.269 257 T C 1.367 176.043 174.700 -0.039 0.000 1.158 257 T CA 2.489 64.490 62.100 -0.164 0.000 1.094 257 T CB -0.323 68.471 68.868 -0.123 0.000 0.818 257 T HN 0.579 nan 8.240 nan 0.000 0.574 258 D N 0.120 120.546 120.400 0.043 0.000 2.340 258 D HA 0.263 4.903 4.640 0.000 0.000 0.220 258 D C 1.684 178.062 176.300 0.130 0.000 1.039 258 D CA 0.108 54.224 54.000 0.193 0.000 0.866 258 D CB -0.075 41.034 40.800 0.515 0.000 0.913 258 D HN 0.391 nan 8.370 nan 0.000 0.523 259 L N 0.362 121.615 121.223 0.051 0.000 2.127 259 L HA -0.038 4.303 4.340 0.000 0.000 0.203 259 L C 1.797 178.652 176.870 -0.025 0.000 1.080 259 L CA 0.544 55.401 54.840 0.029 0.000 0.768 259 L CB -0.255 41.809 42.059 0.009 0.000 0.924 259 L HN 0.037 nan 8.230 nan 0.000 0.444 260 N N 0.821 119.499 118.700 -0.037 0.000 2.405 260 N HA -0.189 4.551 4.740 0.000 0.000 0.189 260 N C 1.706 177.171 175.510 -0.075 0.000 1.021 260 N CA 1.366 54.387 53.050 -0.048 0.000 0.891 260 N CB -0.276 38.185 38.487 -0.042 0.000 0.955 260 N HN 0.453 nan 8.380 nan 0.000 0.443 261 I N 0.411 120.907 120.570 -0.123 0.000 2.614 261 I HA -0.099 4.072 4.170 0.000 0.000 0.258 261 I C 0.281 176.294 176.117 -0.173 0.000 1.189 261 I CA 0.397 61.575 61.300 -0.204 0.000 1.462 261 I CB -0.147 37.593 38.000 -0.434 0.000 1.092 261 I HN -0.075 nan 8.210 nan 0.000 0.442 262 I N 1.560 122.062 120.570 -0.113 0.000 2.352 262 I HA 0.040 4.211 4.170 0.000 0.000 0.290 262 I C 0.971 177.069 176.117 -0.031 0.000 1.036 262 I CA 0.055 61.324 61.300 -0.052 0.000 1.336 262 I CB 0.985 38.976 38.000 -0.016 0.000 1.407 262 I HN 0.062 nan 8.210 nan 0.000 0.497 263 T N 1.267 115.813 114.554 -0.013 0.000 2.904 263 T HA 0.210 4.560 4.350 0.000 0.000 0.290 263 T C 1.245 175.948 174.700 0.006 0.000 1.018 263 T CA -0.713 61.382 62.100 -0.009 0.000 1.075 263 T CB 1.272 70.135 68.868 -0.008 0.000 0.986 263 T HN 0.503 nan 8.240 nan 0.000 0.523 264 S N 1.552 117.249 115.700 -0.005 0.000 2.365 264 S HA -0.164 4.306 4.470 0.000 0.000 0.225 264 S C 2.521 177.127 174.600 0.011 0.000 1.039 264 S CA 1.388 59.584 58.200 -0.006 0.000 1.033 264 S CB -1.084 62.105 63.200 -0.017 0.000 0.887 264 S HN 0.935 nan 8.310 nan 0.000 0.447 265 A N 1.349 124.182 122.820 0.021 0.000 1.903 265 A HA -0.282 4.038 4.320 0.000 0.000 0.219 265 A C 2.119 179.762 177.584 0.097 0.000 1.191 265 A CA 2.002 54.066 52.037 0.045 0.000 0.638 265 A CB -0.779 18.242 19.000 0.036 0.000 0.823 265 A HN 0.645 nan 8.150 nan 0.000 0.451 266 Q N -0.609 119.265 119.800 0.123 0.000 2.046 266 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 266 Q C 2.437 178.496 176.000 0.098 0.000 0.975 266 Q CA 1.644 57.572 55.803 0.209 0.000 0.836 266 Q CB -0.293 28.587 28.738 0.236 0.000 0.896 266 Q HN 0.622 nan 8.270 nan 0.000 0.428 267 S N 1.141 116.872 115.700 0.051 0.000 2.400 267 S HA -0.139 4.331 4.470 0.000 0.000 0.232 267 S C 1.628 176.258 174.600 0.049 0.000 1.025 267 S CA 0.938 59.155 58.200 0.029 0.000 0.993 267 S CB -0.250 62.951 63.200 0.003 0.000 0.808 267 S HN 0.334 nan 8.310 nan 0.000 0.478 268 N N 1.214 119.932 118.700 0.030 0.000 2.188 268 N HA -0.095 4.645 4.740 0.000 0.000 0.184 268 N C 0.907 176.455 175.510 0.063 0.000 1.018 268 N CA 1.223 54.283 53.050 0.017 0.000 0.858 268 N CB -0.274 38.216 38.487 0.005 0.000 0.989 268 N HN 0.348 nan 8.380 nan 0.000 0.426 269 D N 0.803 121.242 120.400 0.066 0.000 2.224 269 D HA -0.048 4.592 4.640 0.000 0.000 0.205 269 D C 2.012 178.315 176.300 0.006 0.000 0.965 269 D CA 0.275 54.300 54.000 0.043 0.000 0.852 269 D CB -0.036 40.802 40.800 0.063 0.000 0.947 269 D HN 0.274 nan 8.370 nan 0.000 0.494 270 I N 0.088 120.677 120.570 0.032 0.000 2.163 270 I HA -0.248 3.922 4.170 0.000 0.000 0.240 270 I C 2.342 178.567 176.117 0.181 0.000 1.081 270 I CA 1.023 62.377 61.300 0.089 0.000 1.353 270 I CB -1.231 36.849 38.000 0.134 0.000 1.054 270 I HN 0.041 nan 8.210 nan 0.000 0.407 271 Y N 2.120 122.401 120.300 -0.032 0.000 2.145 271 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 271 Y C 2.860 178.668 175.900 -0.152 0.000 1.145 271 Y CA 2.481 60.374 58.100 -0.344 0.000 1.148 271 Y CB -0.397 37.686 38.460 -0.629 0.000 0.981 271 Y HN 0.075 nan 8.280 nan 0.000 0.507 272 T N 0.933 115.555 114.554 0.113 0.000 2.652 272 T HA -0.221 4.129 4.350 0.000 0.000 0.267 272 T C 1.691 176.344 174.700 -0.078 0.000 1.039 272 T CA 1.733 63.849 62.100 0.027 0.000 1.153 272 T CB -0.389 68.509 68.868 0.051 0.000 0.863 272 T HN 0.441 nan 8.240 nan 0.000 0.428 273 N N 0.877 119.554 118.700 -0.039 0.000 2.142 273 N HA -0.032 4.708 4.740 0.000 0.000 0.186 273 N C 1.872 177.340 175.510 -0.070 0.000 1.023 273 N CA 0.785 53.812 53.050 -0.039 0.000 0.852 273 N CB -0.389 38.088 38.487 -0.016 0.000 0.998 273 N HN 0.190 nan 8.380 nan 0.000 0.424 274 L N 1.380 122.560 121.223 -0.072 0.000 2.046 274 L HA -0.102 4.238 4.340 0.000 0.000 0.208 274 L C 2.201 178.889 176.870 -0.303 0.000 1.077 274 L CA 1.096 55.863 54.840 -0.122 0.000 0.747 274 L CB -0.772 41.285 42.059 -0.003 0.000 0.896 274 L HN 0.073 nan 8.230 nan 0.000 0.432 275 L N -0.003 120.948 121.223 -0.453 0.000 1.971 275 L HA -0.194 4.146 4.340 0.000 0.000 0.215 275 L C 2.558 179.191 176.870 -0.395 0.000 1.072 275 L CA 2.328 56.668 54.840 -0.833 0.000 0.758 275 L CB -1.324 40.125 42.059 -1.016 0.000 0.889 275 L HN 0.292 nan 8.230 nan 0.000 0.433 276 A N -0.799 121.874 122.820 -0.245 0.000 1.917 276 A HA -0.274 4.046 4.320 0.000 0.000 0.219 276 A C 2.023 179.558 177.584 -0.082 0.000 1.182 276 A CA 2.084 54.042 52.037 -0.131 0.000 0.633 276 A CB -1.022 17.932 19.000 -0.077 0.000 0.819 276 A HN 0.616 nan 8.150 nan 0.000 0.448 277 D N -1.334 119.035 120.400 -0.053 0.000 2.123 277 D HA -0.155 4.485 4.640 0.000 0.000 0.196 277 D C 1.648 177.967 176.300 0.031 0.000 0.992 277 D CA 1.368 55.359 54.000 -0.014 0.000 0.833 277 D CB -0.363 40.469 40.800 0.053 0.000 0.954 277 D HN 0.567 nan 8.370 nan 0.000 0.455 278 Y N 1.155 121.364 120.300 -0.152 0.000 2.314 278 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 278 Y C 2.252 178.040 175.900 -0.187 0.000 1.129 278 Y CA 0.287 58.298 58.100 -0.147 0.000 1.201 278 Y CB -0.272 38.260 38.460 0.121 0.000 0.999 278 Y HN -0.039 nan 8.280 nan 0.000 0.541 279 K N 0.006 120.398 120.400 -0.014 0.000 2.097 279 K HA -0.187 4.133 4.320 0.000 0.000 0.205 279 K C 2.104 178.660 176.600 -0.073 0.000 1.050 279 K CA 1.343 57.600 56.287 -0.051 0.000 0.938 279 K CB -0.028 32.425 32.500 -0.077 0.000 0.718 279 K HN 0.024 nan 8.250 nan 0.000 0.442 280 K N 1.851 122.193 120.400 -0.097 0.000 2.026 280 K HA -0.078 4.242 4.320 0.000 0.000 0.208 280 K C 1.784 178.280 176.600 -0.174 0.000 1.048 280 K CA 1.229 57.454 56.287 -0.103 0.000 0.929 280 K CB -0.231 32.214 32.500 -0.092 0.000 0.713 280 K HN 0.046 nan 8.250 nan 0.000 0.439 281 I N 0.641 121.001 120.570 -0.349 0.000 2.264 281 I HA -0.276 3.895 4.170 0.000 0.000 0.248 281 I C 2.279 178.157 176.117 -0.398 0.000 1.111 281 I CA 1.197 62.149 61.300 -0.580 0.000 1.382 281 I CB -0.521 36.832 38.000 -1.079 0.000 1.060 281 I HN 0.310 nan 8.210 nan 0.000 0.418 282 A N 0.258 122.941 122.820 -0.228 0.000 1.902 282 A HA -0.194 4.127 4.320 0.000 0.000 0.217 282 A C 2.506 180.098 177.584 0.014 0.000 1.181 282 A CA 2.176 54.178 52.037 -0.060 0.000 0.623 282 A CB -0.655 18.366 19.000 0.036 0.000 0.818 282 A HN 0.389 nan 8.150 nan 0.000 0.443 283 S N -0.181 115.512 115.700 -0.011 0.000 2.356 283 S HA -0.155 4.315 4.470 0.000 0.000 0.223 283 S C 1.960 176.578 174.600 0.030 0.000 1.032 283 S CA 1.711 59.925 58.200 0.023 0.000 1.005 283 S CB -0.246 62.957 63.200 0.004 0.000 0.867 283 S HN 0.642 nan 8.310 nan 0.000 0.449 284 K N 0.671 121.068 120.400 -0.006 0.000 2.057 284 K HA -0.025 4.295 4.320 0.000 0.000 0.207 284 K C 2.084 178.731 176.600 0.077 0.000 1.049 284 K CA 0.937 57.244 56.287 0.033 0.000 0.931 284 K CB -0.346 32.180 32.500 0.042 0.000 0.714 284 K HN 0.153 nan 8.250 nan 0.000 0.440 285 L N 1.245 122.495 121.223 0.045 0.000 2.083 285 L HA -0.136 4.204 4.340 0.000 0.000 0.209 285 L C 1.864 178.816 176.870 0.137 0.000 1.083 285 L CA 1.749 56.646 54.840 0.095 0.000 0.752 285 L CB -0.516 41.476 42.059 -0.113 0.000 0.899 285 L HN 0.002 nan 8.230 nan 0.000 0.433 286 S N -0.335 115.500 115.700 0.226 0.000 2.400 286 S HA -0.193 4.278 4.470 0.000 0.000 0.232 286 S C 1.735 176.431 174.600 0.160 0.000 1.025 286 S CA 1.559 59.948 58.200 0.316 0.000 0.993 286 S CB -0.289 63.050 63.200 0.232 0.000 0.808 286 S HN 0.530 nan 8.310 nan 0.000 0.478 287 K N 0.933 121.387 120.400 0.090 0.000 2.426 287 K HA 0.162 4.482 4.320 0.000 0.000 0.193 287 K C -0.120 176.475 176.600 -0.008 0.000 1.028 287 K CA -0.003 56.307 56.287 0.038 0.000 1.047 287 K CB 0.211 32.726 32.500 0.024 0.000 0.821 287 K HN 0.123 nan 8.250 nan 0.000 0.513 288 V N 2.759 122.649 119.914 -0.041 0.000 2.493 288 V HA -0.049 4.071 4.120 0.000 0.000 0.292 288 V C 0.175 176.177 176.094 -0.153 0.000 1.016 288 V CA 0.103 62.287 62.300 -0.193 0.000 1.097 288 V CB 0.522 32.065 31.823 -0.466 0.000 0.947 288 V HN 0.202 nan 8.190 nan 0.000 0.479 289 Q N 4.524 124.237 119.800 -0.145 0.000 2.256 289 Q HA 0.519 4.859 4.340 0.000 0.000 0.257 289 Q C -0.040 175.900 176.000 -0.101 0.000 0.936 289 Q CA -0.471 55.282 55.803 -0.083 0.000 0.903 289 Q CB 1.851 30.561 28.738 -0.047 0.000 1.263 289 Q HN 0.670 nan 8.270 nan 0.000 0.440 290 V N 1.201 121.088 119.914 -0.046 0.000 4.045 290 V HA 0.331 4.451 4.120 0.000 0.000 0.265 290 V C 0.636 176.730 176.094 -0.001 0.000 0.889 290 V CA 0.840 63.133 62.300 -0.012 0.000 0.887 290 V CB -0.060 31.782 31.823 0.032 0.000 1.193 290 V HN 0.943 nan 8.190 nan 0.000 0.406 291 S N -1.303 114.414 115.700 0.028 0.000 2.221 291 S HA 0.160 4.630 4.470 0.000 0.000 0.264 291 S C -0.042 174.581 174.600 0.038 0.000 0.971 291 S CA 0.318 58.536 58.200 0.029 0.000 1.397 291 S CB -0.543 62.679 63.200 0.037 0.000 1.050 291 S HN 1.258 nan 8.310 nan 0.000 0.507 292 N N 0.634 119.365 118.700 0.052 0.000 3.186 292 N HA 0.169 4.909 4.740 0.000 0.000 0.230 292 N C -2.853 172.700 175.510 0.071 0.000 1.062 292 N CA -0.716 52.367 53.050 0.054 0.000 1.084 292 N CB 1.800 40.319 38.487 0.053 0.000 1.662 292 N HN -0.055 nan 8.380 nan 0.000 0.627 293 P HA -0.163 nan 4.420 nan 0.000 0.219 293 P C 1.637 178.989 177.300 0.086 0.000 1.144 293 P CA 0.428 63.573 63.100 0.074 0.000 0.806 293 P CB 0.367 32.101 31.700 0.056 0.000 0.771 294 L N -0.462 120.809 121.223 0.080 0.000 2.263 294 L HA -0.107 4.233 4.340 0.000 0.000 0.216 294 L C 2.209 179.153 176.870 0.123 0.000 1.111 294 L CA 1.540 56.430 54.840 0.082 0.000 0.773 294 L CB -1.004 41.099 42.059 0.072 0.000 0.906 294 L HN 0.162 nan 8.230 nan 0.000 0.439 295 L N -4.022 117.301 121.223 0.167 0.000 2.667 295 L HA 0.128 4.468 4.340 0.000 0.000 0.232 295 L C 1.449 178.511 176.870 0.320 0.000 1.138 295 L CA 0.184 55.189 54.840 0.274 0.000 0.921 295 L CB -0.332 41.902 42.059 0.292 0.000 1.180 295 L HN 0.106 nan 8.230 nan 0.000 0.487 296 N N 1.237 120.066 118.700 0.215 0.000 2.188 296 N HA -0.058 4.683 4.740 0.000 0.000 0.184 296 N C -1.046 174.576 175.510 0.186 0.000 1.018 296 N CA 0.889 54.066 53.050 0.213 0.000 0.858 296 N CB -0.507 38.067 38.487 0.145 0.000 0.989 296 N HN 0.354 nan 8.380 nan 0.000 0.426 297 P HA -0.144 nan 4.420 nan 0.000 0.221 297 P C 0.540 177.800 177.300 -0.067 0.000 1.145 297 P CA 0.950 64.049 63.100 -0.002 0.000 0.795 297 P CB -0.010 31.646 31.700 -0.074 0.000 0.775 298 Y N 0.390 120.666 120.300 -0.041 0.000 2.293 298 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 298 Y C 2.050 177.825 175.900 -0.208 0.000 1.137 298 Y CA 1.403 59.363 58.100 -0.233 0.000 1.202 298 Y CB -0.519 37.795 38.460 -0.243 0.000 0.990 298 Y HN -0.071 nan 8.280 nan 0.000 0.537 299 K N -0.292 120.292 120.400 0.307 0.000 2.148 299 K HA -0.153 4.167 4.320 0.000 0.000 0.204 299 K C 1.415 178.129 176.600 0.190 0.000 1.050 299 K CA 1.434 57.941 56.287 0.367 0.000 0.942 299 K CB -0.109 32.627 32.500 0.393 0.000 0.724 299 K HN 0.300 nan 8.250 nan 0.000 0.446 300 D N 0.588 121.055 120.400 0.112 0.000 2.178 300 D HA -0.109 4.531 4.640 0.000 0.000 0.202 300 D C 1.956 178.254 176.300 -0.004 0.000 0.974 300 D CA 0.807 54.859 54.000 0.085 0.000 0.841 300 D CB -0.182 40.649 40.800 0.051 0.000 0.953 300 D HN -0.064 nan 8.370 nan 0.000 0.478 301 V N 0.889 120.695 119.914 -0.180 0.000 2.332 301 V HA -0.237 3.883 4.120 0.000 0.000 0.248 301 V C 2.057 178.042 176.094 -0.182 0.000 1.055 301 V CA 1.365 63.483 62.300 -0.303 0.000 1.038 301 V CB -0.523 30.929 31.823 -0.618 0.000 0.651 301 V HN 0.060 nan 8.190 nan 0.000 0.450 302 F N 0.023 120.069 119.950 0.161 0.000 2.416 302 F HA 0.048 4.575 4.527 0.000 0.000 0.296 302 F C 2.337 178.277 175.800 0.233 0.000 1.099 302 F CA 0.817 58.978 58.000 0.268 0.000 1.427 302 F CB -0.626 38.605 39.000 0.384 0.000 1.079 302 F HN 0.200 nan 8.300 nan 0.000 0.536 303 E N 0.634 121.002 120.200 0.280 0.000 2.031 303 E HA -0.183 4.167 4.350 0.000 0.000 0.193 303 E C 2.409 179.149 176.600 0.233 0.000 0.994 303 E CA 1.145 57.702 56.400 0.263 0.000 0.800 303 E CB -0.116 29.770 29.700 0.311 0.000 0.752 303 E HN 0.254 nan 8.360 nan 0.000 0.447 304 A N 1.808 124.725 122.820 0.162 0.000 1.851 304 A HA -0.255 4.065 4.320 0.000 0.000 0.216 304 A C 2.149 179.799 177.584 0.110 0.000 1.195 304 A CA 2.021 54.129 52.037 0.119 0.000 0.622 304 A CB -0.686 18.353 19.000 0.065 0.000 0.831 304 A HN 0.259 nan 8.150 nan 0.000 0.444 305 K N -1.468 118.962 120.400 0.050 0.000 2.044 305 K HA -0.209 4.111 4.320 0.000 0.000 0.210 305 K C 1.224 177.727 176.600 -0.162 0.000 1.049 305 K CA 2.067 58.291 56.287 -0.106 0.000 0.927 305 K CB -0.353 31.945 32.500 -0.337 0.000 0.713 305 K HN 0.577 nan 8.250 nan 0.000 0.443 306 Y N 0.204 120.556 120.300 0.086 0.000 2.495 306 Y HA 0.231 4.782 4.550 0.000 0.000 0.293 306 Y C 0.867 176.898 175.900 0.219 0.000 1.186 306 Y CA 0.175 58.293 58.100 0.030 0.000 1.266 306 Y CB 0.483 38.806 38.460 -0.228 0.000 1.101 306 Y HN 0.331 nan 8.280 nan 0.000 0.517 307 G N 1.589 110.568 108.800 0.299 0.000 2.372 307 G HA2 -0.282 3.678 3.960 0.000 0.000 0.297 307 G HA3 -0.282 3.678 3.960 0.000 0.000 0.297 307 G C -0.303 174.771 174.900 0.291 0.000 1.005 307 G CA 0.071 45.341 45.100 0.283 0.000 1.173 307 G HN 0.352 nan 8.290 nan 0.000 0.511 308 L N -0.319 121.073 121.223 0.283 0.000 2.352 308 L HA 0.687 5.027 4.340 0.000 0.000 0.269 308 L C -0.115 176.914 176.870 0.265 0.000 1.034 308 L CA -1.160 53.853 54.840 0.288 0.000 0.806 308 L CB 1.338 43.603 42.059 0.344 0.000 1.244 308 L HN 0.034 nan 8.230 nan 0.000 0.447 309 D N 0.670 121.208 120.400 0.230 0.000 2.457 309 D HA 0.328 4.968 4.640 0.000 0.000 0.240 309 D C -0.896 175.455 176.300 0.086 0.000 1.041 309 D CA -0.491 53.599 54.000 0.150 0.000 0.861 309 D CB 2.778 43.640 40.800 0.102 0.000 1.394 309 D HN 0.276 nan 8.370 nan 0.000 0.473 310 K N 1.683 122.066 120.400 -0.028 0.000 2.235 310 K HA 0.237 4.557 4.320 0.000 0.000 0.266 310 K C -0.652 175.868 176.600 -0.132 0.000 0.980 310 K CA -0.676 55.463 56.287 -0.247 0.000 0.849 310 K CB 1.019 33.298 32.500 -0.368 0.000 1.098 310 K HN 0.403 nan 8.250 nan 0.000 0.445 311 D N 2.984 123.309 120.400 -0.124 0.000 2.451 311 D HA 0.122 4.763 4.640 0.000 0.000 0.259 311 D C 0.935 177.197 176.300 -0.064 0.000 1.201 311 D CA -0.380 53.582 54.000 -0.064 0.000 1.028 311 D CB 0.751 41.529 40.800 -0.036 0.000 1.095 311 D HN 0.405 nan 8.370 nan 0.000 0.539 312 A N -0.092 122.707 122.820 -0.035 0.000 2.076 312 A HA -0.134 4.187 4.320 0.000 0.000 0.220 312 A C 1.920 179.486 177.584 -0.030 0.000 1.160 312 A CA 1.597 53.618 52.037 -0.027 0.000 0.653 312 A CB -0.780 18.211 19.000 -0.014 0.000 0.801 312 A HN 0.462 nan 8.150 nan 0.000 0.455 313 S N -1.842 113.837 115.700 -0.034 0.000 2.575 313 S HA 0.376 4.846 4.470 0.000 0.000 0.215 313 S C 1.295 175.869 174.600 -0.042 0.000 0.966 313 S CA 0.675 58.858 58.200 -0.028 0.000 0.911 313 S CB 0.189 63.378 63.200 -0.018 0.000 0.780 313 S HN 1.647 nan 8.310 nan 0.000 0.514 314 G N 1.633 110.385 108.800 -0.080 0.000 2.132 314 G HA2 -0.182 3.778 3.960 0.000 0.000 0.228 314 G HA3 -0.182 3.778 3.960 0.000 0.000 0.228 314 G C -0.153 174.641 174.900 -0.177 0.000 1.000 314 G CA -0.424 44.601 45.100 -0.125 0.000 0.693 314 G HN 0.384 nan 8.290 nan 0.000 0.515 315 I N 0.353 120.829 120.570 -0.157 0.000 2.437 315 I HA 0.505 4.675 4.170 0.000 0.000 0.298 315 I C 0.439 176.454 176.117 -0.170 0.000 0.984 315 I CA -1.662 59.580 61.300 -0.098 0.000 1.214 315 I CB 0.907 38.899 38.000 -0.014 0.000 1.365 315 I HN 0.038 nan 8.210 nan 0.000 0.469 316 Y N 3.239 123.572 120.300 0.054 0.000 2.335 316 Y HA 0.494 5.044 4.550 0.000 0.000 0.323 316 Y C 0.769 176.698 175.900 0.047 0.000 1.224 316 Y CA -0.082 58.057 58.100 0.065 0.000 1.241 316 Y CB 1.569 40.080 38.460 0.084 0.000 1.235 316 Y HN 0.630 nan 8.280 nan 0.000 0.492 317 S N -0.472 115.358 115.700 0.217 0.000 2.552 317 S HA 0.534 5.004 4.470 0.000 0.000 0.272 317 S C -1.676 173.012 174.600 0.145 0.000 1.150 317 S CA -1.113 57.166 58.200 0.132 0.000 0.849 317 S CB 0.688 63.935 63.200 0.079 0.000 1.113 317 S HN 0.355 nan 8.310 nan 0.000 0.458 318 V N 3.157 123.137 119.914 0.110 0.000 2.572 318 V HA 0.296 4.417 4.120 0.000 0.000 0.291 318 V C 0.510 176.679 176.094 0.125 0.000 1.039 318 V CA -0.430 61.953 62.300 0.140 0.000 1.055 318 V CB 0.716 32.590 31.823 0.085 0.000 0.969 318 V HN 0.911 nan 8.190 nan 0.000 0.482 319 N N 5.836 124.639 118.700 0.172 0.000 2.439 319 N HA 0.111 4.851 4.740 0.000 0.000 0.243 319 N C 1.009 176.629 175.510 0.184 0.000 1.088 319 N CA -0.437 52.704 53.050 0.152 0.000 0.940 319 N CB 0.832 39.414 38.487 0.158 0.000 1.180 319 N HN 0.493 nan 8.380 nan 0.000 0.505 320 I N 2.855 123.508 120.570 0.139 0.000 2.185 320 I HA -0.324 3.846 4.170 0.000 0.000 0.246 320 I C 2.094 178.357 176.117 0.244 0.000 1.088 320 I CA 1.154 62.555 61.300 0.168 0.000 1.347 320 I CB -1.038 37.027 38.000 0.109 0.000 1.041 320 I HN 0.686 nan 8.210 nan 0.000 0.415 321 N N 0.979 119.787 118.700 0.179 0.000 2.188 321 N HA -0.187 4.553 4.740 0.000 0.000 0.184 321 N C 1.795 177.414 175.510 0.182 0.000 1.018 321 N CA 1.099 54.248 53.050 0.164 0.000 0.858 321 N CB 0.144 38.699 38.487 0.114 0.000 0.989 321 N HN 0.412 nan 8.380 nan 0.000 0.426 322 K N -0.312 120.206 120.400 0.196 0.000 2.155 322 K HA -0.111 4.210 4.320 0.000 0.000 0.203 322 K C 1.798 178.542 176.600 0.239 0.000 1.052 322 K CA 0.680 57.083 56.287 0.192 0.000 0.948 322 K CB -0.167 32.450 32.500 0.195 0.000 0.728 322 K HN 0.142 nan 8.250 nan 0.000 0.448 323 F N 2.671 122.716 119.950 0.158 0.000 2.075 323 F HA -0.208 4.319 4.527 0.000 0.000 0.297 323 F C 1.729 177.638 175.800 0.182 0.000 1.113 323 F CA 1.476 59.577 58.000 0.169 0.000 1.218 323 F CB -0.249 38.803 39.000 0.087 0.000 0.984 323 F HN 0.009 nan 8.300 nan 0.000 0.472 324 N N 0.920 119.793 118.700 0.288 0.000 2.094 324 N HA -0.210 4.530 4.740 0.000 0.000 0.191 324 N C 1.496 177.084 175.510 0.131 0.000 1.023 324 N CA 1.725 54.921 53.050 0.245 0.000 0.857 324 N CB -0.752 37.890 38.487 0.259 0.000 1.013 324 N HN 0.396 nan 8.380 nan 0.000 0.426 325 D N 0.685 121.143 120.400 0.097 0.000 2.097 325 D HA -0.032 4.609 4.640 0.000 0.000 0.197 325 D C 2.175 178.478 176.300 0.004 0.000 0.984 325 D CA 0.481 54.514 54.000 0.055 0.000 0.826 325 D CB -0.217 40.619 40.800 0.059 0.000 0.973 325 D HN 0.271 nan 8.370 nan 0.000 0.460 326 I N 0.286 120.843 120.570 -0.022 0.000 2.163 326 I HA -0.281 3.889 4.170 0.000 0.000 0.243 326 I C 2.323 178.338 176.117 -0.170 0.000 1.085 326 I CA 0.773 62.018 61.300 -0.092 0.000 1.347 326 I CB -0.274 37.706 38.000 -0.033 0.000 1.044 326 I HN -0.091 nan 8.210 nan 0.000 0.408 327 F N 1.927 121.655 119.950 -0.371 0.000 2.065 327 F HA -0.323 4.204 4.527 0.001 0.000 0.298 327 F C 2.649 178.420 175.800 -0.049 0.000 1.112 327 F CA 2.140 59.974 58.000 -0.277 0.000 1.212 327 F CB -0.336 38.474 39.000 -0.317 0.000 0.975 327 F HN -0.116 nan 8.300 nan 0.000 0.476 328 K N 0.501 120.960 120.400 0.099 0.000 2.044 328 K HA -0.307 4.013 4.320 0.000 0.000 0.210 328 K C 2.352 178.883 176.600 -0.115 0.000 1.049 328 K CA 2.070 58.374 56.287 0.028 0.000 0.927 328 K CB -0.373 32.152 32.500 0.041 0.000 0.713 328 K HN 0.273 nan 8.250 nan 0.000 0.443 329 K N 0.732 121.038 120.400 -0.157 0.000 2.063 329 K HA -0.132 4.189 4.320 0.000 0.000 0.208 329 K C 2.144 178.575 176.600 -0.282 0.000 1.048 329 K CA 1.415 57.559 56.287 -0.237 0.000 0.928 329 K CB -0.118 32.284 32.500 -0.163 0.000 0.713 329 K HN 0.188 nan 8.250 nan 0.000 0.442 330 L N -0.183 120.823 121.223 -0.363 0.000 2.187 330 L HA -0.189 4.152 4.340 0.000 0.000 0.213 330 L C 1.299 177.807 176.870 -0.604 0.000 1.100 330 L CA 1.212 55.742 54.840 -0.515 0.000 0.765 330 L CB -0.199 41.328 42.059 -0.886 0.000 0.904 330 L HN 0.276 nan 8.230 nan 0.000 0.437 331 Y N -1.955 118.190 120.300 -0.259 0.000 2.507 331 Y HA 0.058 4.608 4.550 0.000 0.000 0.254 331 Y C 2.321 178.124 175.900 -0.161 0.000 1.171 331 Y CA 0.154 58.142 58.100 -0.186 0.000 1.238 331 Y CB 0.026 38.296 38.460 -0.316 0.000 1.148 331 Y HN 0.106 nan 8.280 nan 0.000 0.525 332 S N -0.837 114.734 115.700 -0.215 0.000 2.603 332 S HA 0.070 4.541 4.470 0.000 0.000 0.220 332 S C -0.105 174.241 174.600 -0.423 0.000 0.967 332 S CA -0.012 57.984 58.200 -0.341 0.000 0.920 332 S CB -0.684 62.210 63.200 -0.509 0.000 0.773 332 S HN 0.103 nan 8.310 nan 0.000 0.529 333 F N 2.902 122.819 119.950 -0.055 0.000 2.388 333 F HA 0.598 5.125 4.527 0.000 0.000 0.358 333 F C 0.660 176.418 175.800 -0.070 0.000 1.122 333 F CA -0.589 57.368 58.000 -0.072 0.000 1.056 333 F CB 1.647 40.575 39.000 -0.119 0.000 1.155 333 F HN 0.136 nan 8.300 nan 0.000 0.461 334 T N -1.450 113.164 114.554 0.101 0.000 2.864 334 T HA 0.319 4.669 4.350 0.000 0.000 0.299 334 T C 0.521 175.217 174.700 -0.007 0.000 1.166 334 T CA -0.746 61.366 62.100 0.021 0.000 1.007 334 T CB 1.995 70.874 68.868 0.017 0.000 1.219 334 T HN 0.606 nan 8.240 nan 0.000 0.506 335 E N -0.090 120.086 120.200 -0.040 0.000 2.072 335 E HA -0.041 4.309 4.350 0.000 0.000 0.190 335 E C 1.365 177.881 176.600 -0.140 0.000 0.982 335 E CA 0.705 57.101 56.400 -0.006 0.000 0.803 335 E CB -0.123 29.729 29.700 0.253 0.000 0.755 335 E HN 0.641 nan 8.360 nan 0.000 0.453 336 F N 1.840 121.472 119.950 -0.530 0.000 2.102 336 F HA -0.192 4.335 4.527 0.000 0.000 0.298 336 F C 1.959 177.632 175.800 -0.212 0.000 1.105 336 F CA 2.265 59.966 58.000 -0.499 0.000 1.239 336 F CB -0.307 38.329 39.000 -0.607 0.000 0.991 336 F HN 0.052 nan 8.300 nan 0.000 0.474 337 D N -0.310 120.056 120.400 -0.058 0.000 2.117 337 D HA -0.155 4.486 4.640 0.000 0.000 0.198 337 D C 2.323 178.585 176.300 -0.062 0.000 0.982 337 D CA 1.155 55.113 54.000 -0.070 0.000 0.828 337 D CB -0.167 40.638 40.800 0.007 0.000 0.967 337 D HN 0.342 nan 8.370 nan 0.000 0.464 338 L N 0.111 121.337 121.223 0.006 0.000 2.083 338 L HA -0.133 4.207 4.340 0.000 0.000 0.209 338 L C 2.521 179.493 176.870 0.170 0.000 1.083 338 L CA 0.995 55.914 54.840 0.132 0.000 0.752 338 L CB -0.445 41.716 42.059 0.171 0.000 0.899 338 L HN 0.109 nan 8.230 nan 0.000 0.433 339 A N -0.426 122.385 122.820 -0.015 0.000 1.865 339 A HA -0.248 4.072 4.320 0.000 0.000 0.217 339 A C 2.349 179.899 177.584 -0.057 0.000 1.191 339 A CA 2.519 54.514 52.037 -0.071 0.000 0.623 339 A CB -1.050 17.807 19.000 -0.238 0.000 0.826 339 A HN 0.366 nan 8.150 nan 0.000 0.444 340 T N -0.073 114.391 114.554 -0.150 0.000 2.759 340 T HA -0.141 4.209 4.350 0.000 0.000 0.269 340 T C 1.705 176.385 174.700 -0.032 0.000 1.042 340 T CA 1.884 63.923 62.100 -0.101 0.000 1.140 340 T CB -0.225 68.546 68.868 -0.162 0.000 0.864 340 T HN 0.566 nan 8.240 nan 0.000 0.455 341 K N -0.467 119.910 120.400 -0.038 0.000 2.459 341 K HA 0.154 4.474 4.320 0.000 0.000 0.193 341 K C 0.849 177.322 176.600 -0.211 0.000 1.030 341 K CA 0.397 56.614 56.287 -0.116 0.000 1.026 341 K CB 0.124 32.533 32.500 -0.151 0.000 0.809 341 K HN 0.303 nan 8.250 nan 0.000 0.504 342 F N 0.938 120.857 119.950 -0.051 0.000 2.678 342 F HA 0.110 4.637 4.527 0.000 0.000 0.305 342 F C -0.230 175.559 175.800 -0.019 0.000 1.090 342 F CA -0.205 57.767 58.000 -0.046 0.000 1.272 342 F CB 0.368 39.330 39.000 -0.064 0.000 1.060 342 F HN -0.096 nan 8.300 nan 0.000 0.576 343 Q N 0.451 120.345 119.800 0.157 0.000 2.459 343 Q HA -0.147 4.193 4.340 0.000 0.000 0.322 343 Q C -1.257 174.869 176.000 0.209 0.000 1.427 343 Q CA 0.149 56.111 55.803 0.265 0.000 0.861 343 Q CB -1.513 27.356 28.738 0.218 0.000 1.137 343 Q HN 0.086 nan 8.270 nan 0.000 0.394 344 V N 0.738 120.567 119.914 -0.142 0.000 2.588 344 V HA 0.362 4.482 4.120 0.000 0.000 0.304 344 V C 0.047 175.547 176.094 -0.989 0.000 1.042 344 V CA -0.959 61.093 62.300 -0.413 0.000 0.877 344 V CB 2.025 33.748 31.823 -0.167 0.000 0.996 344 V HN 0.234 nan 8.190 nan 0.000 0.425 345 K N 3.263 122.838 120.400 -1.375 0.000 2.416 345 K HA 0.327 4.647 4.320 0.000 0.000 0.283 345 K C -0.545 175.824 176.600 -0.386 0.000 1.037 345 K CA 0.344 55.887 56.287 -1.239 0.000 0.995 345 K CB 0.333 32.106 32.500 -1.212 0.000 0.938 345 K HN 0.822 nan 8.250 nan 0.000 0.475 346 C N 4.539 123.659 119.300 -0.301 0.000 2.913 346 C HA 0.608 5.068 4.460 0.000 0.000 0.322 346 C C -0.258 174.578 174.990 -0.258 0.000 1.292 346 C CA -0.960 57.937 59.018 -0.202 0.000 1.649 346 C CB 1.030 28.656 27.740 -0.190 0.000 2.139 346 C HN 1.038 nan 8.230 nan 0.000 0.475 347 R N 1.093 121.382 120.500 -0.351 0.000 2.822 347 R HA 0.181 4.521 4.340 0.000 0.000 0.277 347 R C 0.887 177.411 176.300 0.373 0.000 1.102 347 R CA 0.241 56.218 56.100 -0.206 0.000 1.207 347 R CB 0.256 30.432 30.300 -0.207 0.000 1.139 347 R HN 0.872 nan 8.270 nan 0.000 0.557 348 Q N -0.729 119.271 119.800 0.333 0.000 2.391 348 Q HA 0.087 4.427 4.340 0.000 0.000 0.211 348 Q C 0.313 176.562 176.000 0.414 0.000 0.908 348 Q CA 0.530 56.560 55.803 0.379 0.000 0.920 348 Q CB 0.826 29.707 28.738 0.239 0.000 1.056 348 Q HN 0.476 nan 8.270 nan 0.000 0.523 349 T N -1.523 113.246 114.554 0.359 0.000 2.900 349 T HA 0.247 4.597 4.350 0.000 0.000 0.303 349 T C -0.894 173.552 174.700 -0.424 0.000 1.142 349 T CA -0.780 61.456 62.100 0.226 0.000 1.007 349 T CB 1.045 69.996 68.868 0.139 0.000 1.156 349 T HN 0.233 nan 8.240 nan 0.000 0.490 350 Y N 4.327 124.179 120.300 -0.747 0.000 2.184 350 Y HA 0.322 4.873 4.550 0.000 0.000 0.290 350 Y C 1.001 176.680 175.900 -0.369 0.000 1.129 350 Y CA 0.789 58.326 58.100 -0.940 0.000 1.144 350 Y CB -0.008 38.115 38.460 -0.561 0.000 0.995 350 Y HN 0.503 nan 8.280 nan 0.000 0.513 351 I N 1.543 121.919 120.570 -0.323 0.000 2.948 351 I HA 0.236 4.407 4.170 0.000 0.000 0.290 351 I C 0.818 176.753 176.117 -0.303 0.000 1.226 351 I CA 1.548 62.651 61.300 -0.328 0.000 1.413 351 I CB -0.455 37.523 38.000 -0.035 0.000 1.352 351 I HN 0.538 nan 8.210 nan 0.000 0.597 352 G N 5.742 114.326 108.800 -0.362 0.000 2.528 352 G HA2 -0.021 3.939 3.960 0.000 0.000 0.681 352 G HA3 -0.021 3.939 3.960 0.000 0.000 0.681 352 G C -0.999 173.474 174.900 -0.711 0.000 1.340 352 G CA -0.876 43.934 45.100 -0.483 0.000 0.855 352 G HN 0.455 nan 8.290 nan 0.000 0.649 353 Q N -0.403 118.982 119.800 -0.691 0.000 2.260 353 Q HA 0.744 5.085 4.340 0.000 0.000 0.242 353 Q C -0.876 174.599 176.000 -0.875 0.000 0.932 353 Q CA -0.049 55.421 55.803 -0.554 0.000 0.891 353 Q CB 1.510 30.074 28.738 -0.290 0.000 1.222 353 Q HN 0.579 nan 8.270 nan 0.000 0.453 354 Y N -0.698 119.514 120.300 -0.147 0.000 2.544 354 Y HA 0.257 4.808 4.550 0.000 0.000 0.342 354 Y C -0.109 175.662 175.900 -0.215 0.000 1.062 354 Y CA -1.174 56.852 58.100 -0.124 0.000 1.023 354 Y CB 1.434 39.851 38.460 -0.071 0.000 1.308 354 Y HN 0.366 nan 8.280 nan 0.000 0.457 355 K N 1.082 121.464 120.400 -0.030 0.000 2.237 355 K HA 0.359 4.679 4.320 0.000 0.000 0.270 355 K C -1.908 174.433 176.600 -0.433 0.000 1.015 355 K CA -0.063 56.091 56.287 -0.221 0.000 0.949 355 K CB 0.278 32.646 32.500 -0.219 0.000 0.976 355 K HN 0.569 nan 8.250 nan 0.000 0.472 356 Y N 2.854 122.781 120.300 -0.621 0.000 2.377 356 Y HA 0.471 5.022 4.550 0.000 0.000 0.339 356 Y C -0.696 174.792 175.900 -0.686 0.000 1.011 356 Y CA -0.385 57.300 58.100 -0.691 0.000 1.093 356 Y CB 1.184 38.750 38.460 -1.490 0.000 1.201 356 Y HN 0.407 nan 8.280 nan 0.000 0.455 357 F N 1.466 121.453 119.950 0.061 0.000 2.563 357 F HA 0.435 4.962 4.527 0.000 0.000 0.316 357 F C -0.221 175.671 175.800 0.154 0.000 1.076 357 F CA -1.396 56.656 58.000 0.087 0.000 0.921 357 F CB 1.887 40.871 39.000 -0.026 0.000 1.209 357 F HN 0.211 nan 8.300 nan 0.000 0.462 358 K N 3.080 123.643 120.400 0.272 0.000 2.276 358 K HA 0.496 4.816 4.320 0.000 0.000 0.283 358 K C -0.993 175.550 176.600 -0.095 0.000 1.044 358 K CA -0.286 55.901 56.287 -0.167 0.000 0.944 358 K CB 0.524 32.892 32.500 -0.219 0.000 1.012 358 K HN 0.619 nan 8.250 nan 0.000 0.472 359 L N 3.010 124.132 121.223 -0.169 0.000 2.375 359 L HA 0.195 4.535 4.340 0.000 0.000 0.271 359 L C 0.484 177.306 176.870 -0.079 0.000 1.107 359 L CA -0.643 54.149 54.840 -0.081 0.000 0.806 359 L CB 1.581 43.619 42.059 -0.036 0.000 1.146 359 L HN 0.745 nan 8.230 nan 0.000 0.447 360 S N 1.107 116.786 115.700 -0.035 0.000 2.572 360 S HA -0.083 4.387 4.470 0.000 0.000 0.267 360 S C 0.322 174.918 174.600 -0.006 0.000 1.361 360 S CA -0.441 57.749 58.200 -0.017 0.000 1.009 360 S CB 0.039 63.243 63.200 0.006 0.000 0.888 360 S HN 0.657 nan 8.310 nan 0.000 0.553 361 N N 1.100 119.799 118.700 -0.001 0.000 2.355 361 N HA -0.079 4.662 4.740 0.000 0.000 0.282 361 N C 0.727 176.244 175.510 0.011 0.000 1.374 361 N CA 0.269 53.320 53.050 0.002 0.000 0.929 361 N CB -0.358 38.137 38.487 0.015 0.000 1.278 361 N HN 0.569 nan 8.380 nan 0.000 0.491 362 L N 2.990 124.191 121.223 -0.037 0.000 2.265 362 L HA -0.163 4.177 4.340 0.000 0.000 0.215 362 L C 1.540 178.411 176.870 0.002 0.000 1.117 362 L CA 0.764 55.548 54.840 -0.094 0.000 0.782 362 L CB -0.202 41.699 42.059 -0.263 0.000 0.914 362 L HN 0.676 nan 8.230 nan 0.000 0.441 363 L N -0.461 120.772 121.223 0.017 0.000 2.599 363 L HA -0.009 4.331 4.340 0.000 0.000 0.230 363 L C 0.876 177.777 176.870 0.053 0.000 1.141 363 L CA -0.088 54.776 54.840 0.041 0.000 0.877 363 L CB -0.503 41.572 42.059 0.027 0.000 1.009 363 L HN 0.239 nan 8.230 nan 0.000 0.447 364 N N 0.923 119.660 118.700 0.062 0.000 2.439 364 N HA -0.029 4.712 4.740 0.000 0.000 0.243 364 N C 0.420 175.976 175.510 0.077 0.000 1.088 364 N CA 0.003 53.089 53.050 0.060 0.000 0.940 364 N CB 0.867 39.389 38.487 0.057 0.000 1.180 364 N HN 0.011 nan 8.380 nan 0.000 0.505 365 D N 1.494 121.928 120.400 0.056 0.000 2.354 365 D HA -0.084 4.557 4.640 0.000 0.000 0.216 365 D C 0.817 177.140 176.300 0.038 0.000 0.970 365 D CA 0.957 54.983 54.000 0.044 0.000 0.905 365 D CB 0.314 41.127 40.800 0.023 0.000 0.903 365 D HN 0.453 nan 8.370 nan 0.000 0.508 366 S N -0.542 115.186 115.700 0.046 0.000 2.527 366 S HA 0.102 4.572 4.470 0.000 0.000 0.222 366 S C 1.903 176.543 174.600 0.068 0.000 0.985 366 S CA 0.147 58.373 58.200 0.043 0.000 0.921 366 S CB 0.514 63.735 63.200 0.034 0.000 0.772 366 S HN 0.311 nan 8.310 nan 0.000 0.529 367 I N -1.846 118.787 120.570 0.104 0.000 3.366 367 I HA 0.240 4.410 4.170 0.000 0.000 0.267 367 I C -0.035 176.232 176.117 0.250 0.000 1.149 367 I CA 0.229 61.635 61.300 0.177 0.000 1.436 367 I CB 0.313 38.426 38.000 0.188 0.000 1.379 367 I HN 0.140 nan 8.210 nan 0.000 0.460 368 Y N 3.871 124.182 120.300 0.017 0.000 2.326 368 Y HA 0.408 4.958 4.550 0.000 0.000 0.329 368 Y C -0.560 175.283 175.900 -0.095 0.000 0.973 368 Y CA -1.301 56.718 58.100 -0.136 0.000 1.162 368 Y CB 0.756 39.062 38.460 -0.256 0.000 1.147 368 Y HN 0.124 nan 8.280 nan 0.000 0.456 369 N N 4.998 123.448 118.700 -0.415 0.000 2.402 369 N HA 0.285 5.025 4.740 0.000 0.000 0.294 369 N C 0.270 175.563 175.510 -0.362 0.000 1.203 369 N CA -0.568 52.329 53.050 -0.255 0.000 0.838 369 N CB 1.272 39.676 38.487 -0.138 0.000 1.306 369 N HN 0.727 nan 8.380 nan 0.000 0.510 370 I N 0.428 120.903 120.570 -0.159 0.000 2.202 370 I HA -0.252 3.919 4.170 0.000 0.000 0.242 370 I C 2.198 178.258 176.117 -0.094 0.000 1.091 370 I CA 1.584 62.822 61.300 -0.104 0.000 1.368 370 I CB -0.302 37.683 38.000 -0.025 0.000 1.058 370 I HN 0.713 nan 8.210 nan 0.000 0.410 371 S N -0.002 115.652 115.700 -0.077 0.000 2.428 371 S HA -0.099 4.371 4.470 0.000 0.000 0.230 371 S C 1.488 176.056 174.600 -0.053 0.000 1.014 371 S CA 0.989 59.160 58.200 -0.049 0.000 0.957 371 S CB -0.187 62.989 63.200 -0.041 0.000 0.784 371 S HN 0.546 nan 8.310 nan 0.000 0.499 372 E N 0.058 120.196 120.200 -0.104 0.000 2.603 372 E HA 0.379 4.730 4.350 0.000 0.000 0.224 372 E C 1.190 177.681 176.600 -0.182 0.000 0.896 372 E CA 0.076 56.426 56.400 -0.084 0.000 1.224 372 E CB 0.948 30.619 29.700 -0.048 0.000 1.206 372 E HN 0.478 nan 8.360 nan 0.000 0.576 373 G N 1.504 110.053 108.800 -0.418 0.000 2.561 373 G HA2 -0.411 3.549 3.960 0.000 0.000 0.289 373 G HA3 -0.411 3.549 3.960 0.000 0.000 0.289 373 G C 0.520 175.095 174.900 -0.542 0.000 1.169 373 G CA 0.706 45.270 45.100 -0.895 0.000 0.980 373 G HN 0.165 nan 8.290 nan 0.000 0.550 374 Y N 1.867 122.059 120.300 -0.179 0.000 2.130 374 Y HA 0.057 4.607 4.550 0.000 0.000 0.287 374 Y C 2.280 178.178 175.900 -0.003 0.000 1.124 374 Y CA 1.571 59.666 58.100 -0.008 0.000 1.118 374 Y CB -0.864 37.638 38.460 0.071 0.000 0.994 374 Y HN 0.486 nan 8.280 nan 0.000 0.497 375 N N 1.580 120.396 118.700 0.194 0.000 2.657 375 N HA 0.057 4.797 4.740 0.000 0.000 0.308 375 N C -0.923 174.629 175.510 0.069 0.000 1.212 375 N CA 0.056 53.192 53.050 0.143 0.000 1.157 375 N CB -0.635 37.963 38.487 0.185 0.000 1.462 375 N HN 0.234 nan 8.380 nan 0.000 0.509 376 I N 0.962 121.565 120.570 0.056 0.000 2.396 376 I HA 0.118 4.288 4.170 0.000 0.000 0.292 376 I C 0.925 177.052 176.117 0.017 0.000 0.999 376 I CA -0.738 60.574 61.300 0.021 0.000 1.310 376 I CB 0.606 38.616 38.000 0.017 0.000 1.404 376 I HN 0.448 nan 8.210 nan 0.000 0.496 377 N N 3.511 122.213 118.700 0.004 0.000 1.189 377 N HA -0.350 4.390 4.740 0.000 0.000 0.105 377 N C 0.798 176.308 175.510 -0.000 0.000 0.794 377 N CA 1.563 54.613 53.050 -0.001 0.000 0.837 377 N CB -0.685 37.802 38.487 -0.001 0.000 0.971 377 N HN 0.813 nan 8.380 nan 0.000 0.657 378 N N 1.118 119.816 118.700 -0.003 0.000 2.659 378 N HA -0.068 4.672 4.740 0.000 0.000 0.194 378 N C 1.454 176.964 175.510 -0.000 0.000 1.140 378 N CA 0.571 53.617 53.050 -0.007 0.000 0.936 378 N CB -0.355 38.127 38.487 -0.007 0.000 0.970 378 N HN 0.400 nan 8.380 nan 0.000 0.449 379 L N -0.438 120.793 121.223 0.015 0.000 2.554 379 L HA -0.039 4.301 4.340 0.000 0.000 0.226 379 L C 1.727 178.621 176.870 0.041 0.000 1.137 379 L CA 0.403 55.264 54.840 0.036 0.000 0.863 379 L CB -0.132 41.961 42.059 0.057 0.000 0.985 379 L HN 0.214 nan 8.230 nan 0.000 0.451 380 K N -0.582 119.825 120.400 0.012 0.000 2.362 380 K HA -0.014 4.306 4.320 0.000 0.000 0.200 380 K C 0.577 177.106 176.600 -0.117 0.000 1.046 380 K CA 0.325 56.602 56.287 -0.017 0.000 0.952 380 K CB -1.191 31.292 32.500 -0.028 0.000 0.753 380 K HN -0.052 nan 8.250 nan 0.000 0.466 381 V N 3.227 123.093 119.914 -0.081 0.000 2.584 381 V HA -0.105 4.015 4.120 0.000 0.000 0.303 381 V C -0.017 176.002 176.094 -0.125 0.000 1.035 381 V CA 0.309 62.546 62.300 -0.105 0.000 1.172 381 V CB -0.816 30.978 31.823 -0.047 0.000 0.896 381 V HN 0.576 nan 8.190 nan 0.000 0.486 382 N N 4.085 122.652 118.700 -0.222 0.000 2.696 382 N HA -0.260 4.480 4.740 0.000 0.000 0.254 382 N C -0.211 175.273 175.510 -0.043 0.000 0.988 382 N CA 0.824 53.758 53.050 -0.193 0.000 0.775 382 N CB -1.204 37.289 38.487 0.011 0.000 0.933 382 N HN 0.676 nan 8.380 nan 0.000 0.539 383 F N -2.651 117.307 119.950 0.014 0.000 2.943 383 F HA -0.311 4.216 4.527 0.000 0.000 0.258 383 F C 1.694 177.592 175.800 0.163 0.000 0.995 383 F CA 0.901 58.895 58.000 -0.009 0.000 0.896 383 F CB -1.670 37.174 39.000 -0.261 0.000 0.821 383 F HN 0.373 nan 8.300 nan 0.000 0.828 384 R N 1.043 121.686 120.500 0.238 0.000 2.081 384 R HA -0.091 4.250 4.340 0.000 0.000 0.235 384 R C 2.407 178.802 176.300 0.159 0.000 1.131 384 R CA 1.548 57.761 56.100 0.188 0.000 0.960 384 R CB -0.621 29.730 30.300 0.085 0.000 0.856 384 R HN 0.572 nan 8.270 nan 0.000 0.436 385 G N -0.021 108.873 108.800 0.156 0.000 2.479 385 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 385 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 385 G C 1.095 176.041 174.900 0.078 0.000 1.115 385 G CA 0.388 45.566 45.100 0.129 0.000 0.757 385 G HN 0.437 nan 8.290 nan 0.000 0.560 386 Q N -0.526 119.369 119.800 0.160 0.000 2.356 386 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 386 Q C 0.459 176.546 176.000 0.145 0.000 0.901 386 Q CA -0.522 55.337 55.803 0.094 0.000 0.938 386 Q CB 0.295 29.124 28.738 0.153 0.000 1.081 386 Q HN 0.252 nan 8.270 nan 0.000 0.517 387 N N 0.654 119.440 118.700 0.144 0.000 2.452 387 N HA 0.032 4.772 4.740 0.000 0.000 0.266 387 N C 0.165 175.517 175.510 -0.264 0.000 1.209 387 N CA 0.139 53.065 53.050 -0.207 0.000 0.929 387 N CB 1.363 39.753 38.487 -0.162 0.000 1.063 387 N HN 0.174 nan 8.380 nan 0.000 0.472 388 A N 4.071 126.676 122.820 -0.359 0.000 2.072 388 A HA -0.009 4.311 4.320 0.000 0.000 0.216 388 A C 1.226 178.635 177.584 -0.291 0.000 1.156 388 A CA 0.805 52.632 52.037 -0.349 0.000 0.701 388 A CB -0.120 18.634 19.000 -0.410 0.000 0.816 388 A HN 0.854 nan 8.150 nan 0.000 0.458 389 N N -0.766 117.770 118.700 -0.274 0.000 2.235 389 N HA 0.358 5.098 4.740 0.000 0.000 0.209 389 N C 0.296 175.707 175.510 -0.165 0.000 1.122 389 N CA 0.039 52.965 53.050 -0.206 0.000 0.845 389 N CB 0.513 38.883 38.487 -0.195 0.000 1.004 389 N HN 0.328 nan 8.380 nan 0.000 0.499 390 L N -0.938 120.187 121.223 -0.163 0.000 3.515 390 L HA 0.236 4.576 4.340 0.000 0.000 0.322 390 L C -0.152 176.664 176.870 -0.091 0.000 1.225 390 L CA 0.067 54.840 54.840 -0.111 0.000 1.104 390 L CB 0.611 42.613 42.059 -0.096 0.000 1.506 390 L HN 0.009 nan 8.230 nan 0.000 0.624 391 N N 0.104 118.732 118.700 -0.120 0.000 2.700 391 N HA 0.218 4.959 4.740 0.000 0.000 0.242 391 N C -2.289 173.132 175.510 -0.148 0.000 1.541 391 N CA -0.990 51.997 53.050 -0.105 0.000 0.764 391 N CB 1.044 39.481 38.487 -0.084 0.000 1.319 391 N HN -0.249 nan 8.380 nan 0.000 0.518 392 P HA -0.154 nan 4.420 nan 0.000 0.217 392 P C 1.202 178.416 177.300 -0.143 0.000 1.148 392 P CA 0.874 63.880 63.100 -0.157 0.000 0.828 392 P CB 0.281 31.909 31.700 -0.121 0.000 0.783 393 R N 0.211 120.651 120.500 -0.099 0.000 2.165 393 R HA -0.195 4.145 4.340 0.000 0.000 0.254 393 R C 2.275 178.529 176.300 -0.077 0.000 1.153 393 R CA 1.807 57.869 56.100 -0.064 0.000 0.971 393 R CB -2.033 28.253 30.300 -0.024 0.000 0.878 393 R HN 0.412 nan 8.270 nan 0.000 0.449 394 I N -0.968 119.514 120.570 -0.147 0.000 2.361 394 I HA -0.104 4.066 4.170 0.000 0.000 0.251 394 I C 0.652 176.659 176.117 -0.184 0.000 1.133 394 I CA 0.979 62.156 61.300 -0.205 0.000 1.413 394 I CB -0.328 37.341 38.000 -0.552 0.000 1.073 394 I HN -0.155 nan 8.210 nan 0.000 0.424 395 I N 1.344 121.780 120.570 -0.223 0.000 2.783 395 I HA 0.268 4.439 4.170 0.000 0.000 0.312 395 I C 0.727 176.766 176.117 -0.129 0.000 0.988 395 I CA -0.462 60.705 61.300 -0.222 0.000 1.182 395 I CB 1.390 39.142 38.000 -0.414 0.000 1.368 395 I HN 0.083 nan 8.210 nan 0.000 0.511 396 T N 0.597 115.105 114.554 -0.076 0.000 2.909 396 T HA 0.661 5.011 4.350 0.000 0.000 0.286 396 T C -2.310 172.375 174.700 -0.025 0.000 1.002 396 T CA -1.446 60.630 62.100 -0.039 0.000 1.074 396 T CB 0.845 69.702 68.868 -0.019 0.000 0.984 396 T HN 0.318 nan 8.240 nan 0.000 0.495 397 P HA 0.567 nan 4.420 nan 0.000 0.276 397 P C -0.980 176.326 177.300 0.011 0.000 1.252 397 P CA -0.780 62.313 63.100 -0.011 0.000 0.802 397 P CB 0.407 32.099 31.700 -0.014 0.000 1.035 398 I N -0.229 120.349 120.570 0.014 0.000 2.740 398 I HA 0.327 4.497 4.170 0.000 0.000 0.303 398 I C 0.819 176.944 176.117 0.014 0.000 1.044 398 I CA -0.461 60.853 61.300 0.023 0.000 1.064 398 I CB 1.868 39.889 38.000 0.035 0.000 1.249 398 I HN 0.460 nan 8.210 nan 0.000 0.433 399 T N 1.823 116.386 114.554 0.016 0.000 3.188 399 T HA 0.376 4.726 4.350 0.000 0.000 0.250 399 T C 1.231 175.938 174.700 0.011 0.000 1.077 399 T CA 0.303 62.411 62.100 0.012 0.000 0.967 399 T CB -0.514 68.363 68.868 0.014 0.000 1.006 399 T HN 1.446 nan 8.240 nan 0.000 0.552 400 G N 2.470 111.278 108.800 0.012 0.000 3.078 400 G HA2 -0.417 3.543 3.960 0.000 0.000 0.227 400 G HA3 -0.417 3.543 3.960 0.000 0.000 0.227 400 G C 1.342 176.249 174.900 0.012 0.000 1.306 400 G CA 0.484 45.590 45.100 0.010 0.000 0.841 400 G HN 0.535 nan 8.290 nan 0.000 0.530 401 R N 0.550 121.058 120.500 0.012 0.000 2.061 401 R HA 0.055 4.395 4.340 0.000 0.000 0.230 401 R C 3.035 179.345 176.300 0.016 0.000 1.140 401 R CA 1.650 57.758 56.100 0.013 0.000 0.940 401 R CB -0.856 29.452 30.300 0.014 0.000 0.839 401 R HN 0.510 nan 8.270 nan 0.000 0.429 402 G N 1.809 110.620 108.800 0.018 0.000 2.450 402 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 402 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 402 G C 1.367 176.279 174.900 0.021 0.000 1.130 402 G CA 0.230 45.343 45.100 0.021 0.000 0.760 402 G HN 0.104 nan 8.290 nan 0.000 0.557 403 L N 0.852 122.086 121.223 0.020 0.000 2.072 403 L HA 0.020 4.360 4.340 0.000 0.000 0.205 403 L C 2.996 179.876 176.870 0.017 0.000 1.079 403 L CA 1.292 56.144 54.840 0.020 0.000 0.752 403 L CB -0.824 41.246 42.059 0.019 0.000 0.906 403 L HN 0.168 nan 8.230 nan 0.000 0.436 404 V N 0.645 120.567 119.914 0.014 0.000 2.332 404 V HA -0.339 3.781 4.120 0.000 0.000 0.248 404 V C 2.671 178.773 176.094 0.014 0.000 1.055 404 V CA 2.193 64.501 62.300 0.013 0.000 1.038 404 V CB -0.695 31.134 31.823 0.011 0.000 0.651 404 V HN 0.479 nan 8.190 nan 0.000 0.450 405 K N -0.242 120.167 120.400 0.016 0.000 2.097 405 K HA -0.210 4.110 4.320 0.000 0.000 0.206 405 K C 2.323 178.934 176.600 0.017 0.000 1.049 405 K CA 1.331 57.628 56.287 0.017 0.000 0.933 405 K CB -0.092 32.420 32.500 0.019 0.000 0.717 405 K HN 0.249 nan 8.250 nan 0.000 0.442 406 K N 0.885 121.296 120.400 0.019 0.000 2.002 406 K HA -0.110 4.210 4.320 0.000 0.000 0.209 406 K C 2.061 178.671 176.600 0.016 0.000 1.048 406 K CA 1.483 57.782 56.287 0.019 0.000 0.930 406 K CB -0.372 32.140 32.500 0.020 0.000 0.714 406 K HN 0.280 nan 8.250 nan 0.000 0.438 407 I N 1.974 122.552 120.570 0.014 0.000 2.367 407 I HA -0.268 3.902 4.170 0.000 0.000 0.256 407 I C 1.049 177.172 176.117 0.011 0.000 1.132 407 I CA 0.773 62.081 61.300 0.012 0.000 1.397 407 I CB -0.396 37.610 38.000 0.011 0.000 1.074 407 I HN 0.065 nan 8.210 nan 0.000 0.435 408 I N 2.607 123.183 120.570 0.011 0.000 3.205 408 I HA 0.047 4.217 4.170 0.000 0.000 0.283 408 I C 0.794 176.917 176.117 0.010 0.000 1.157 408 I CA 0.406 61.712 61.300 0.010 0.000 1.675 408 I CB -2.404 35.602 38.000 0.010 0.000 1.241 408 I HN 0.381 nan 8.210 nan 0.000 0.669 409 R N 0.000 120.506 120.500 0.010 0.000 2.786 409 R HA 0.000 4.340 4.340 0.000 0.000 0.208 409 R CA 0.000 56.106 56.100 0.009 0.000 0.921 409 R CB 0.000 30.305 30.300 0.008 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535