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 1huy_1_A DATA FIRST_RESID -1 DATA SEQUENCE DPVSKGEELF TGVVPILVEL DGDVNGHKFS VSGEGEGDAT YGKLTLKFIC DATA SEQUENCE TTGKLPVPWP TLVTTFXXXL MCFARYPDHM KRHDFFKSAM PEGYVQERTI DATA SEQUENCE FFKDDGNYKT RAEVKFEGDT LVNRIELKGI DFKEDGNILG HKLEYNYNSH DATA SEQUENCE NVYIMADKQK NGIKVNFKIR HNIEDGSVQL ADHYQQNTPI GDGPVLLPDN DATA SEQUENCE HYLSYQSALS KDPNEKRDHM VLLEFVTAAG IT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 -1 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 -1 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 0 P HA -0.066 nan 4.420 nan 0.000 0.303 0 P C 1.499 178.782 177.300 -0.029 0.000 1.438 0 P CA 0.260 63.345 63.100 -0.024 0.000 0.737 0 P CB 0.173 31.861 31.700 -0.021 0.000 1.402 1 V N -1.060 118.818 119.914 -0.060 0.000 2.210 1 V HA -0.457 3.662 4.120 -0.002 0.000 0.167 1 V C 2.352 178.423 176.094 -0.039 0.000 1.526 1 V CA 2.538 64.797 62.300 -0.068 0.000 1.731 1 V CB -2.005 29.775 31.823 -0.073 0.000 1.205 1 V HN 0.419 nan 8.190 nan 0.000 0.577 2 S N -1.303 114.380 115.700 -0.028 0.000 2.400 2 S HA -0.276 4.193 4.470 -0.002 0.000 0.232 2 S C 1.876 176.473 174.600 -0.005 0.000 1.025 2 S CA 2.332 60.524 58.200 -0.014 0.000 0.993 2 S CB -0.219 62.972 63.200 -0.015 0.000 0.808 2 S HN 0.756 nan 8.310 nan 0.000 0.478 3 K N 0.235 120.629 120.400 -0.011 0.000 1.963 3 K HA -0.068 4.251 4.320 -0.002 0.000 0.216 3 K C 2.241 178.856 176.600 0.025 0.000 1.045 3 K CA 1.632 57.916 56.287 -0.006 0.000 0.954 3 K CB -1.170 31.322 32.500 -0.014 0.000 0.732 3 K HN 0.394 nan 8.250 nan 0.000 0.442 4 G N 1.076 109.899 108.800 0.038 0.000 2.491 4 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.218 4 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.218 4 G C 1.388 176.410 174.900 0.204 0.000 1.180 4 G CA 1.276 46.452 45.100 0.126 0.000 0.774 4 G HN 0.671 nan 8.290 nan 0.000 0.562 5 E N 0.317 120.571 120.200 0.090 0.000 2.086 5 E HA -0.299 4.049 4.350 -0.002 0.000 0.205 5 E C 2.267 178.947 176.600 0.133 0.000 1.027 5 E CA 1.786 58.245 56.400 0.099 0.000 0.830 5 E CB -0.295 29.423 29.700 0.031 0.000 0.751 5 E HN 0.625 nan 8.360 nan 0.000 0.456 6 E N -0.077 120.165 120.200 0.070 0.000 2.130 6 E HA -0.196 4.152 4.350 -0.002 0.000 0.196 6 E C 2.228 178.830 176.600 0.003 0.000 0.998 6 E CA 1.252 57.668 56.400 0.027 0.000 0.806 6 E CB -0.072 29.623 29.700 -0.008 0.000 0.738 6 E HN 0.357 nan 8.360 nan 0.000 0.459 7 L N -0.664 120.561 121.223 0.004 0.000 2.275 7 L HA -0.095 4.243 4.340 -0.002 0.000 0.215 7 L C 0.947 177.643 176.870 -0.290 0.000 1.119 7 L CA 0.528 55.243 54.840 -0.208 0.000 0.790 7 L CB 0.053 41.940 42.059 -0.286 0.000 0.919 7 L HN 0.143 nan 8.230 nan 0.000 0.443 8 F N -1.337 118.642 119.950 0.049 0.000 2.708 8 F HA 0.077 4.603 4.527 -0.002 0.000 0.300 8 F C 2.095 177.954 175.800 0.098 0.000 1.118 8 F CA 0.029 58.096 58.000 0.112 0.000 1.307 8 F CB -0.490 38.560 39.000 0.082 0.000 0.986 8 F HN -0.018 nan 8.300 nan 0.000 0.522 9 T N -2.799 111.848 114.554 0.155 0.000 2.867 9 T HA 0.133 4.481 4.350 -0.002 0.000 0.268 9 T C 1.400 176.167 174.700 0.113 0.000 1.057 9 T CA 0.985 63.152 62.100 0.112 0.000 1.136 9 T CB -0.322 68.582 68.868 0.059 0.000 0.874 9 T HN 0.236 nan 8.240 nan 0.000 0.466 10 G N 0.585 109.450 108.800 0.108 0.000 2.990 10 G HA2 0.556 4.514 3.960 -0.002 0.000 0.208 10 G HA3 0.556 4.514 3.960 -0.002 0.000 0.208 10 G C -0.992 173.996 174.900 0.147 0.000 1.334 10 G CA -0.723 44.443 45.100 0.111 0.000 1.024 10 G HN 0.254 nan 8.290 nan 0.000 0.574 11 V N 0.356 120.339 119.914 0.114 0.000 2.488 11 V HA 0.353 4.471 4.120 -0.002 0.000 0.277 11 V C -0.082 176.074 176.094 0.102 0.000 1.046 11 V CA -0.321 62.041 62.300 0.103 0.000 0.986 11 V CB 1.037 32.893 31.823 0.056 0.000 0.989 11 V HN 0.345 nan 8.190 nan 0.000 0.475 12 V N 8.088 128.089 119.914 0.144 0.000 2.417 12 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 12 V C -2.069 174.078 176.094 0.088 0.000 1.024 12 V CA -1.869 60.536 62.300 0.175 0.000 0.861 12 V CB 1.953 33.995 31.823 0.365 0.000 0.985 12 V HN 0.742 nan 8.190 nan 0.000 0.436 13 P HA 0.355 nan 4.420 nan 0.000 0.271 13 P C -0.885 176.428 177.300 0.020 0.000 1.216 13 P CA 0.049 63.156 63.100 0.011 0.000 0.776 13 P CB 1.240 32.949 31.700 0.014 0.000 0.881 14 I N 2.407 122.959 120.570 -0.031 0.000 2.545 14 I HA 0.380 4.549 4.170 -0.002 0.000 0.292 14 I C -0.389 175.707 176.117 -0.035 0.000 1.040 14 I CA -1.097 60.195 61.300 -0.014 0.000 1.068 14 I CB 2.178 40.157 38.000 -0.035 0.000 1.251 14 I HN 0.157 nan 8.210 nan 0.000 0.424 15 L N 7.271 128.488 121.223 -0.009 0.000 2.356 15 L HA 0.670 5.008 4.340 -0.002 0.000 0.277 15 L C -1.077 175.811 176.870 0.030 0.000 0.996 15 L CA -0.453 54.381 54.840 -0.009 0.000 0.822 15 L CB 1.813 43.870 42.059 -0.003 0.000 1.256 15 L HN 0.308 nan 8.230 nan 0.000 0.413 16 V N 4.302 124.244 119.914 0.046 0.000 2.540 16 V HA 0.670 4.789 4.120 -0.002 0.000 0.302 16 V C -0.720 175.454 176.094 0.133 0.000 1.035 16 V CA -0.660 61.720 62.300 0.134 0.000 0.873 16 V CB 1.823 33.806 31.823 0.267 0.000 0.992 16 V HN 0.691 nan 8.190 nan 0.000 0.428 17 E N 4.463 124.748 120.200 0.142 0.000 2.246 17 E HA 0.599 4.947 4.350 -0.002 0.000 0.266 17 E C -1.311 175.377 176.600 0.146 0.000 0.880 17 E CA -0.498 55.977 56.400 0.125 0.000 0.762 17 E CB 3.229 32.973 29.700 0.074 0.000 1.180 17 E HN 0.612 nan 8.360 nan 0.000 0.416 18 L N 2.251 123.570 121.223 0.160 0.000 2.436 18 L HA 0.488 4.826 4.340 -0.002 0.000 0.268 18 L C -1.493 175.367 176.870 -0.017 0.000 0.974 18 L CA -0.570 54.340 54.840 0.117 0.000 0.826 18 L CB 1.763 43.988 42.059 0.277 0.000 1.291 18 L HN 0.261 nan 8.230 nan 0.000 0.406 19 D N 4.055 124.385 120.400 -0.116 0.000 2.408 19 D HA 0.639 5.278 4.640 -0.002 0.000 0.243 19 D C -0.341 175.717 176.300 -0.404 0.000 1.075 19 D CA -0.030 53.829 54.000 -0.236 0.000 0.832 19 D CB 2.258 42.973 40.800 -0.142 0.000 1.162 19 D HN 0.745 nan 8.370 nan 0.000 0.515 20 G N 0.523 108.841 108.800 -0.803 0.000 2.605 20 G HA2 0.522 4.480 3.960 -0.002 0.000 0.296 20 G HA3 0.522 4.480 3.960 -0.002 0.000 0.296 20 G C -1.559 172.906 174.900 -0.725 0.000 1.304 20 G CA -0.544 44.006 45.100 -0.917 0.000 0.941 20 G HN 0.304 nan 8.290 nan 0.000 0.475 21 D N -0.533 119.691 120.400 -0.293 0.000 2.764 21 D HA 0.421 5.060 4.640 -0.002 0.000 0.227 21 D C -1.342 175.009 176.300 0.085 0.000 1.347 21 D CA -0.293 53.686 54.000 -0.036 0.000 0.953 21 D CB 1.819 42.587 40.800 -0.053 0.000 1.476 21 D HN 0.272 nan 8.370 nan 0.000 0.585 22 V N 4.541 124.575 119.914 0.199 0.000 2.443 22 V HA 0.386 4.505 4.120 -0.002 0.000 0.293 22 V C 0.039 176.212 176.094 0.132 0.000 1.021 22 V CA -0.882 61.512 62.300 0.157 0.000 0.848 22 V CB 1.189 33.050 31.823 0.064 0.000 0.998 22 V HN 0.728 nan 8.190 nan 0.000 0.424 23 N N 4.070 122.838 118.700 0.114 0.000 2.725 23 N HA -0.197 4.542 4.740 -0.002 0.000 0.251 23 N C 1.128 176.549 175.510 -0.147 0.000 1.031 23 N CA 1.732 54.807 53.050 0.041 0.000 0.720 23 N CB -0.987 37.560 38.487 0.100 0.000 0.930 23 N HN 1.489 nan 8.380 nan 0.000 0.543 24 G N -1.610 107.121 108.800 -0.114 0.000 2.184 24 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.264 24 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.264 24 G C -0.355 174.395 174.900 -0.251 0.000 0.975 24 G CA 0.474 45.457 45.100 -0.195 0.000 0.642 24 G HN 0.667 nan 8.290 nan 0.000 0.536 25 H N 1.063 120.167 119.070 0.058 0.000 2.641 25 H HA 0.388 4.942 4.556 -0.002 0.000 0.295 25 H C 0.437 175.871 175.328 0.177 0.000 1.070 25 H CA -0.205 55.893 56.048 0.082 0.000 1.257 25 H CB 0.776 30.562 29.762 0.040 0.000 1.393 25 H HN 0.315 nan 8.280 nan 0.000 0.464 26 K N 3.430 123.966 120.400 0.225 0.000 2.174 26 K HA 0.397 4.716 4.320 -0.002 0.000 0.275 26 K C -0.444 176.312 176.600 0.260 0.000 1.015 26 K CA -0.384 55.992 56.287 0.148 0.000 0.933 26 K CB 1.056 33.581 32.500 0.040 0.000 1.025 26 K HN 0.393 nan 8.250 nan 0.000 0.463 27 F N -2.330 117.615 119.950 -0.008 0.000 2.713 27 F HA 0.565 5.091 4.527 -0.003 0.000 0.311 27 F C -1.111 174.691 175.800 0.002 0.000 1.141 27 F CA -1.007 56.987 58.000 -0.010 0.000 0.939 27 F CB 1.310 40.283 39.000 -0.045 0.000 1.325 27 F HN 0.241 nan 8.300 nan 0.000 0.453 28 S N 0.732 116.514 115.700 0.138 0.000 2.548 28 S HA 0.882 5.351 4.470 -0.002 0.000 0.286 28 S C -1.455 173.280 174.600 0.225 0.000 1.098 28 S CA -0.761 57.484 58.200 0.075 0.000 0.930 28 S CB 2.208 65.439 63.200 0.053 0.000 1.070 28 S HN 0.662 nan 8.310 nan 0.000 0.480 29 V N 1.695 121.749 119.914 0.232 0.000 2.841 29 V HA 0.656 4.775 4.120 -0.002 0.000 0.310 29 V C -0.606 175.624 176.094 0.228 0.000 1.090 29 V CA -0.590 61.895 62.300 0.309 0.000 0.930 29 V CB 2.332 34.443 31.823 0.480 0.000 1.014 29 V HN 0.860 nan 8.190 nan 0.000 0.425 30 S N 1.496 117.311 115.700 0.192 0.000 2.536 30 S HA 0.921 5.389 4.470 -0.002 0.000 0.298 30 S C 0.011 174.659 174.600 0.079 0.000 1.083 30 S CA -0.429 57.842 58.200 0.118 0.000 0.995 30 S CB 2.003 65.245 63.200 0.069 0.000 1.058 30 S HN 1.215 nan 8.310 nan 0.000 0.488 31 G N 1.122 109.921 108.800 -0.002 0.000 2.659 31 G HA2 0.695 4.654 3.960 -0.002 0.000 0.296 31 G HA3 0.695 4.654 3.960 -0.002 0.000 0.296 31 G C -1.793 172.951 174.900 -0.259 0.000 1.369 31 G CA -0.665 44.272 45.100 -0.272 0.000 0.937 31 G HN 0.570 nan 8.290 nan 0.000 0.485 32 E N -0.746 119.240 120.200 -0.355 0.000 2.408 32 E HA 0.752 5.100 4.350 -0.002 0.000 0.275 32 E C -0.022 176.406 176.600 -0.287 0.000 0.935 32 E CA -0.692 55.565 56.400 -0.238 0.000 0.775 32 E CB 2.835 32.439 29.700 -0.160 0.000 1.277 32 E HN 1.030 nan 8.360 nan 0.000 0.455 33 G N 0.862 109.536 108.800 -0.209 0.000 2.356 33 G HA2 0.353 4.312 3.960 -0.002 0.000 0.281 33 G HA3 0.353 4.312 3.960 -0.002 0.000 0.281 33 G C -1.746 173.050 174.900 -0.173 0.000 1.246 33 G CA -0.696 44.279 45.100 -0.209 0.000 0.889 33 G HN 0.567 nan 8.290 nan 0.000 0.486 34 E N -1.320 118.757 120.200 -0.206 0.000 2.413 34 E HA 0.636 4.985 4.350 -0.002 0.000 0.277 34 E C -0.495 175.885 176.600 -0.367 0.000 0.958 34 E CA -1.005 55.265 56.400 -0.217 0.000 0.779 34 E CB 2.131 31.755 29.700 -0.127 0.000 1.278 34 E HN 1.190 nan 8.360 nan 0.000 0.456 35 G N 0.358 108.840 108.800 -0.530 0.000 2.524 35 G HA2 0.467 4.426 3.960 -0.002 0.000 0.310 35 G HA3 0.467 4.426 3.960 -0.002 0.000 0.310 35 G C -1.553 173.221 174.900 -0.209 0.000 1.279 35 G CA -0.464 44.136 45.100 -0.833 0.000 0.974 35 G HN 0.444 nan 8.290 nan 0.000 0.484 36 D N 1.203 121.606 120.400 0.006 0.000 2.375 36 D HA 0.425 5.064 4.640 -0.002 0.000 0.259 36 D C 1.145 177.631 176.300 0.309 0.000 1.235 36 D CA -0.165 53.972 54.000 0.228 0.000 0.924 36 D CB 1.346 42.283 40.800 0.229 0.000 1.143 36 D HN 0.365 nan 8.370 nan 0.000 0.529 37 A N 2.272 125.355 122.820 0.438 0.000 2.070 37 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 37 A C 1.954 179.622 177.584 0.139 0.000 1.159 37 A CA 1.494 53.728 52.037 0.327 0.000 0.656 37 A CB -0.287 18.902 19.000 0.316 0.000 0.800 37 A HN 0.529 nan 8.150 nan 0.000 0.453 38 T N -1.356 113.231 114.554 0.055 0.000 2.803 38 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 38 T C 1.068 175.510 174.700 -0.429 0.000 1.052 38 T CA 1.784 63.745 62.100 -0.230 0.000 1.136 38 T CB -0.364 68.258 68.868 -0.411 0.000 0.864 38 T HN 0.677 nan 8.240 nan 0.000 0.467 39 Y N -0.246 120.128 120.300 0.124 0.000 2.481 39 Y HA 0.445 4.993 4.550 -0.002 0.000 0.247 39 Y C 1.682 177.676 175.900 0.156 0.000 1.151 39 Y CA -0.581 57.595 58.100 0.127 0.000 1.238 39 Y CB 0.141 38.685 38.460 0.139 0.000 1.179 39 Y HN 0.221 nan 8.280 nan 0.000 0.524 40 G N 1.563 110.494 108.800 0.219 0.000 2.273 40 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.280 40 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.280 40 G C 0.051 175.041 174.900 0.150 0.000 1.047 40 G CA 0.537 45.735 45.100 0.165 0.000 0.869 40 G HN 0.369 nan 8.290 nan 0.000 0.502 41 K N -0.540 119.931 120.400 0.118 0.000 2.270 41 K HA 0.792 5.111 4.320 -0.002 0.000 0.255 41 K C -0.538 175.938 176.600 -0.207 0.000 0.936 41 K CA -1.075 55.136 56.287 -0.126 0.000 0.809 41 K CB 0.867 33.338 32.500 -0.049 0.000 1.131 41 K HN 0.073 nan 8.250 nan 0.000 0.427 42 L N 2.106 123.139 121.223 -0.317 0.000 2.401 42 L HA 0.506 4.845 4.340 -0.002 0.000 0.266 42 L C -0.859 175.847 176.870 -0.273 0.000 0.991 42 L CA -0.495 54.166 54.840 -0.299 0.000 0.818 42 L CB 2.372 44.302 42.059 -0.216 0.000 1.321 42 L HN 0.648 nan 8.230 nan 0.000 0.413 43 T N 3.340 117.748 114.554 -0.242 0.000 2.937 43 T HA 0.828 5.177 4.350 -0.002 0.000 0.297 43 T C -0.826 173.742 174.700 -0.220 0.000 0.991 43 T CA -0.354 61.624 62.100 -0.203 0.000 0.990 43 T CB 0.946 69.707 68.868 -0.178 0.000 0.991 43 T HN 0.308 nan 8.240 nan 0.000 0.440 44 L N 2.293 123.375 121.223 -0.235 0.000 2.424 44 L HA 0.665 5.004 4.340 -0.002 0.000 0.258 44 L C -0.553 176.005 176.870 -0.521 0.000 0.995 44 L CA -0.991 53.592 54.840 -0.429 0.000 0.821 44 L CB 2.659 44.380 42.059 -0.563 0.000 1.383 44 L HN 0.374 nan 8.230 nan 0.000 0.410 45 K N 1.594 121.604 120.400 -0.650 0.000 2.376 45 K HA 0.646 4.965 4.320 -0.002 0.000 0.257 45 K C -1.796 174.376 176.600 -0.713 0.000 0.939 45 K CA -0.406 55.582 56.287 -0.499 0.000 0.809 45 K CB 1.153 33.496 32.500 -0.262 0.000 1.121 45 K HN 0.312 nan 8.250 nan 0.000 0.425 46 F N 4.379 124.204 119.950 -0.207 0.000 2.480 46 F HA 0.540 5.065 4.527 -0.002 0.000 0.329 46 F C 0.021 175.770 175.800 -0.085 0.000 1.091 46 F CA -0.784 57.084 58.000 -0.219 0.000 0.972 46 F CB 1.401 40.178 39.000 -0.373 0.000 1.150 46 F HN 0.248 nan 8.300 nan 0.000 0.467 47 I N 2.283 122.995 120.570 0.238 0.000 2.499 47 I HA 0.231 4.400 4.170 -0.002 0.000 0.288 47 I C -1.058 175.290 176.117 0.385 0.000 1.048 47 I CA -0.670 60.796 61.300 0.277 0.000 1.062 47 I CB 1.923 39.999 38.000 0.126 0.000 1.238 47 I HN 0.590 nan 8.210 nan 0.000 0.426 48 C N 5.107 124.699 119.300 0.485 0.000 2.464 48 C HA 0.253 4.711 4.460 -0.002 0.000 0.370 48 C C 1.772 176.901 174.990 0.233 0.000 1.267 48 C CA -0.018 59.219 59.018 0.365 0.000 1.781 48 C CB -0.561 27.364 27.740 0.308 0.000 2.431 48 C HN 0.955 nan 8.230 nan 0.000 0.556 49 T N 0.663 115.330 114.554 0.189 0.000 3.107 49 T HA -0.018 4.331 4.350 -0.002 0.000 0.249 49 T C 1.127 175.892 174.700 0.109 0.000 1.096 49 T CA 0.986 63.163 62.100 0.129 0.000 1.012 49 T CB -0.334 68.596 68.868 0.104 0.000 0.977 49 T HN 0.828 nan 8.240 nan 0.000 0.527 50 T N -2.204 112.426 114.554 0.127 0.000 3.069 50 T HA 0.633 4.982 4.350 -0.002 0.000 0.252 50 T C 1.282 176.033 174.700 0.086 0.000 1.053 50 T CA 0.130 62.292 62.100 0.104 0.000 0.964 50 T CB 0.309 69.254 68.868 0.128 0.000 1.005 50 T HN 0.786 nan 8.240 nan 0.000 0.532 51 G N 1.556 110.409 108.800 0.088 0.000 2.254 51 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.193 51 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.193 51 G C -1.259 173.675 174.900 0.056 0.000 1.233 51 G CA -0.558 44.579 45.100 0.062 0.000 1.290 51 G HN 0.534 nan 8.290 nan 0.000 0.517 52 K N 0.433 120.837 120.400 0.007 0.000 2.205 52 K HA 0.626 4.945 4.320 -0.002 0.000 0.279 52 K C -0.197 176.325 176.600 -0.129 0.000 1.027 52 K CA -0.700 55.566 56.287 -0.034 0.000 0.932 52 K CB 1.163 33.623 32.500 -0.067 0.000 1.032 52 K HN 0.529 nan 8.250 nan 0.000 0.466 53 L N 7.575 128.672 121.223 -0.210 0.000 2.418 53 L HA 0.171 4.510 4.340 -0.002 0.000 0.274 53 L C -1.671 174.922 176.870 -0.461 0.000 1.135 53 L CA -1.217 53.324 54.840 -0.499 0.000 0.870 53 L CB 0.896 42.447 42.059 -0.847 0.000 1.154 53 L HN 0.681 nan 8.230 nan 0.000 0.462 54 P HA -0.055 nan 4.420 nan 0.000 0.230 54 P C -0.117 176.907 177.300 -0.460 0.000 1.158 54 P CA 0.739 63.560 63.100 -0.465 0.000 0.769 54 P CB 0.012 31.418 31.700 -0.489 0.000 0.807 55 V N -5.347 114.210 119.914 -0.595 0.000 3.074 55 V HA 0.695 4.813 4.120 -0.002 0.000 0.314 55 V C -3.143 172.693 176.094 -0.429 0.000 1.117 55 V CA -3.394 58.551 62.300 -0.592 0.000 1.014 55 V CB 1.246 32.743 31.823 -0.543 0.000 1.057 55 V HN -0.335 nan 8.190 nan 0.000 0.438 56 P HA 0.224 nan 4.420 nan 0.000 0.271 56 P C -0.226 177.047 177.300 -0.045 0.000 1.216 56 P CA 0.160 63.219 63.100 -0.070 0.000 0.771 56 P CB 0.435 32.106 31.700 -0.047 0.000 0.864 57 W N 4.288 125.665 121.300 0.128 0.000 2.325 57 W HA -0.129 4.530 4.660 -0.002 0.000 0.299 57 W C -0.683 175.923 176.519 0.145 0.000 1.215 57 W CA 1.447 58.893 57.345 0.169 0.000 1.244 57 W CB -2.385 27.253 29.460 0.297 0.000 1.140 57 W HN 0.553 nan 8.180 nan 0.000 0.523 58 P HA -0.198 nan 4.420 nan 0.000 0.219 58 P C 1.621 179.120 177.300 0.332 0.000 1.146 58 P CA 2.741 66.052 63.100 0.350 0.000 0.808 58 P CB -0.513 31.376 31.700 0.316 0.000 0.779 59 T N -3.833 110.803 114.554 0.136 0.000 3.072 59 T HA -0.020 4.329 4.350 -0.002 0.000 0.266 59 T C 1.350 176.237 174.700 0.312 0.000 1.127 59 T CA 0.822 63.048 62.100 0.211 0.000 1.107 59 T CB -0.911 68.006 68.868 0.081 0.000 0.910 59 T HN 0.085 nan 8.240 nan 0.000 0.513 60 L N 0.297 121.586 121.223 0.109 0.000 2.693 60 L HA 0.303 4.642 4.340 -0.002 0.000 0.235 60 L C 2.264 179.004 176.870 -0.217 0.000 1.127 60 L CA -0.212 54.497 54.840 -0.219 0.000 0.914 60 L CB 0.090 41.773 42.059 -0.627 0.000 1.193 60 L HN 0.091 nan 8.230 nan 0.000 0.502 61 V N 0.534 120.488 119.914 0.067 0.000 2.287 61 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 61 V C 2.764 178.858 176.094 -0.000 0.000 1.053 61 V CA 2.784 65.086 62.300 0.003 0.000 1.027 61 V CB -0.839 30.824 31.823 -0.267 0.000 0.646 61 V HN 0.683 nan 8.190 nan 0.000 0.447 62 T N -3.351 111.258 114.554 0.090 0.000 2.915 62 T HA -0.170 4.178 4.350 -0.002 0.000 0.269 62 T C 1.709 176.474 174.700 0.108 0.000 1.071 62 T CA 1.825 63.986 62.100 0.101 0.000 1.132 62 T CB -0.513 68.510 68.868 0.259 0.000 0.878 62 T HN 0.468 nan 8.240 nan 0.000 0.479 63 T N 1.312 115.884 114.554 0.030 0.000 2.809 63 T HA 0.228 4.576 4.350 -0.002 0.000 0.260 63 T C 0.493 175.208 174.700 0.025 0.000 1.039 63 T CA 0.384 62.465 62.100 -0.031 0.000 1.141 63 T CB -0.347 68.386 68.868 -0.225 0.000 0.869 63 T HN 0.278 nan 8.240 nan 0.000 0.437 69 M N -0.570 119.029 119.600 -0.003 0.000 2.549 69 M HA -0.102 4.376 4.480 -0.002 0.000 0.260 69 M C 2.117 178.171 176.300 -0.409 0.000 1.076 69 M CA 1.309 56.380 55.300 -0.382 0.000 1.090 69 M CB -0.304 31.617 32.600 -1.132 0.000 1.418 69 M HN 0.842 nan 8.290 nan 0.000 0.486 70 C N -1.396 117.802 119.300 -0.170 0.000 2.491 70 C HA 0.010 4.468 4.460 -0.002 0.000 0.277 70 C C 1.728 176.401 174.990 -0.529 0.000 1.455 70 C CA -0.258 58.593 59.018 -0.279 0.000 1.758 70 C CB -1.863 25.730 27.740 -0.244 0.000 1.745 70 C HN 0.367 nan 8.230 nan 0.000 0.558 71 F N 1.818 121.737 119.950 -0.051 0.000 2.693 71 F HA 0.490 5.016 4.527 -0.002 0.000 0.303 71 F C 1.715 177.504 175.800 -0.017 0.000 1.097 71 F CA -0.170 57.837 58.000 0.012 0.000 1.330 71 F CB -0.606 38.444 39.000 0.084 0.000 1.067 71 F HN 0.212 nan 8.300 nan 0.000 0.565 72 A N 1.048 123.912 122.820 0.074 0.000 2.483 72 A HA 0.242 4.561 4.320 -0.002 0.000 0.238 72 A C 0.671 178.319 177.584 0.105 0.000 1.070 72 A CA -0.375 51.680 52.037 0.029 0.000 0.770 72 A CB 0.121 19.130 19.000 0.014 0.000 1.008 72 A HN 0.366 nan 8.150 nan 0.000 0.497 73 R N 1.634 122.149 120.500 0.025 0.000 2.202 73 R HA 0.360 4.699 4.340 -0.002 0.000 0.334 73 R C -1.725 174.566 176.300 -0.015 0.000 1.036 73 R CA -0.137 55.988 56.100 0.042 0.000 0.878 73 R CB 0.171 30.480 30.300 0.014 0.000 1.067 73 R HN 0.674 nan 8.270 nan 0.000 0.457 74 Y N 5.895 126.159 120.300 -0.059 0.000 2.326 74 Y HA 0.317 4.865 4.550 -0.002 0.000 0.337 74 Y C -1.752 174.087 175.900 -0.103 0.000 1.023 74 Y CA -2.291 55.758 58.100 -0.085 0.000 1.143 74 Y CB 1.435 39.845 38.460 -0.083 0.000 1.183 74 Y HN 0.605 nan 8.280 nan 0.000 0.485 75 P HA -0.048 nan 4.420 nan 0.000 0.268 75 P C 0.458 177.730 177.300 -0.048 0.000 1.208 75 P CA 0.237 63.303 63.100 -0.057 0.000 0.777 75 P CB 0.830 32.457 31.700 -0.122 0.000 0.875 76 D N 1.254 121.676 120.400 0.037 0.000 2.133 76 D HA -0.275 4.364 4.640 -0.002 0.000 0.192 76 D C 1.430 177.751 176.300 0.035 0.000 1.001 76 D CA 1.414 55.439 54.000 0.043 0.000 0.844 76 D CB -0.167 40.675 40.800 0.070 0.000 0.944 76 D HN 0.568 nan 8.370 nan 0.000 0.447 77 H N -0.781 118.299 119.070 0.016 0.000 2.563 77 H HA 0.064 4.618 4.556 -0.002 0.000 0.272 77 H C 1.069 176.422 175.328 0.042 0.000 1.005 77 H CA 0.462 56.520 56.048 0.016 0.000 1.171 77 H CB -0.307 29.465 29.762 0.016 0.000 1.351 77 H HN 0.347 nan 8.280 nan 0.000 0.602 78 M N 0.161 119.575 119.600 -0.309 0.000 2.347 78 M HA 0.135 4.614 4.480 -0.002 0.000 0.324 78 M C 1.305 177.611 176.300 0.010 0.000 1.028 78 M CA -0.190 55.048 55.300 -0.104 0.000 0.988 78 M CB 0.740 33.229 32.600 -0.185 0.000 1.528 78 M HN -0.044 nan 8.290 nan 0.000 0.550 79 K N 1.227 121.589 120.400 -0.064 0.000 2.152 79 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 79 K C 1.766 178.232 176.600 -0.223 0.000 1.048 79 K CA 0.964 57.180 56.287 -0.118 0.000 0.933 79 K CB -0.226 32.222 32.500 -0.086 0.000 0.721 79 K HN 0.422 nan 8.250 nan 0.000 0.447 80 R N 0.746 121.079 120.500 -0.279 0.000 2.357 80 R HA -0.072 4.267 4.340 -0.002 0.000 0.202 80 R C 0.606 176.651 176.300 -0.424 0.000 1.047 80 R CA 1.067 56.960 56.100 -0.345 0.000 1.034 80 R CB -0.639 29.439 30.300 -0.370 0.000 0.875 80 R HN 0.347 nan 8.270 nan 0.000 0.473 81 H N 0.070 119.036 119.070 -0.174 0.000 2.652 81 H HA 0.153 4.708 4.556 -0.002 0.000 0.274 81 H C -0.416 174.741 175.328 -0.285 0.000 1.021 81 H CA -0.471 55.469 56.048 -0.181 0.000 1.187 81 H CB 0.429 30.047 29.762 -0.240 0.000 1.505 81 H HN 0.141 nan 8.280 nan 0.000 0.530 82 D N 1.145 121.269 120.400 -0.459 0.000 2.508 82 D HA -0.072 4.566 4.640 -0.002 0.000 0.224 82 D C 1.159 177.244 176.300 -0.358 0.000 1.171 82 D CA -0.373 53.173 54.000 -0.757 0.000 1.006 82 D CB -0.550 39.684 40.800 -0.943 0.000 1.073 82 D HN 0.100 nan 8.370 nan 0.000 0.513 83 F N 3.202 122.892 119.950 -0.432 0.000 2.095 83 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 83 F C 1.286 176.821 175.800 -0.442 0.000 1.104 83 F CA 1.470 59.190 58.000 -0.466 0.000 1.232 83 F CB -0.323 38.288 39.000 -0.648 0.000 0.987 83 F HN 0.191 nan 8.300 nan 0.000 0.475 84 F N 1.162 120.952 119.950 -0.268 0.000 2.091 84 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 84 F C 2.397 178.026 175.800 -0.286 0.000 1.103 84 F CA 2.040 59.837 58.000 -0.337 0.000 1.228 84 F CB -1.161 37.775 39.000 -0.107 0.000 0.984 84 F HN -0.081 nan 8.300 nan 0.000 0.477 85 K N 0.063 120.352 120.400 -0.186 0.000 2.228 85 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 85 K C 2.203 178.737 176.600 -0.110 0.000 1.051 85 K CA 1.250 57.404 56.287 -0.221 0.000 0.960 85 K CB -0.339 31.930 32.500 -0.384 0.000 0.743 85 K HN 0.327 nan 8.250 nan 0.000 0.458 86 S N 0.832 116.401 115.700 -0.218 0.000 2.447 86 S HA -0.041 4.428 4.470 -0.002 0.000 0.233 86 S C 2.079 176.580 174.600 -0.165 0.000 1.006 86 S CA 0.792 58.888 58.200 -0.174 0.000 0.957 86 S CB -0.057 63.028 63.200 -0.192 0.000 0.773 86 S HN 0.251 nan 8.310 nan 0.000 0.507 87 A N 1.040 123.703 122.820 -0.263 0.000 2.208 87 A HA 0.392 4.710 4.320 -0.002 0.000 0.209 87 A C 1.014 178.611 177.584 0.022 0.000 1.161 87 A CA 0.185 52.126 52.037 -0.161 0.000 0.782 87 A CB -0.344 18.496 19.000 -0.267 0.000 0.816 87 A HN 0.472 nan 8.150 nan 0.000 0.477 88 M N -0.038 119.617 119.600 0.092 0.000 2.291 88 M HA 0.223 4.702 4.480 -0.002 0.000 0.324 88 M C -1.603 174.771 176.300 0.123 0.000 1.148 88 M CA -2.397 53.025 55.300 0.203 0.000 1.104 88 M CB 0.186 33.050 32.600 0.440 0.000 1.483 88 M HN -0.028 nan 8.290 nan 0.000 0.467 89 P HA 0.000 nan 4.420 nan 0.000 0.240 89 P C 0.453 177.856 177.300 0.172 0.000 1.190 89 P CA 0.887 64.117 63.100 0.216 0.000 0.781 89 P CB 0.320 32.051 31.700 0.052 0.000 0.931 90 E N 0.676 120.932 120.200 0.093 0.000 2.130 90 E HA 0.065 4.414 4.350 -0.002 0.000 0.196 90 E C 1.420 178.052 176.600 0.052 0.000 0.998 90 E CA 1.600 58.040 56.400 0.066 0.000 0.806 90 E CB -0.828 28.902 29.700 0.051 0.000 0.738 90 E HN 0.388 nan 8.360 nan 0.000 0.459 91 G N -1.038 107.792 108.800 0.050 0.000 2.549 91 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.404 91 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.404 91 G C -1.130 173.804 174.900 0.056 0.000 1.292 91 G CA -0.552 44.525 45.100 -0.038 0.000 0.935 91 G HN 0.314 nan 8.290 nan 0.000 0.512 92 Y N -3.390 116.962 120.300 0.086 0.000 2.625 92 Y HA 0.778 5.326 4.550 -0.002 0.000 0.338 92 Y C -0.323 175.669 175.900 0.153 0.000 1.123 92 Y CA -1.567 56.616 58.100 0.139 0.000 1.046 92 Y CB 0.976 39.560 38.460 0.208 0.000 1.299 92 Y HN 0.809 nan 8.280 nan 0.000 0.464 93 V N 2.356 122.520 119.914 0.416 0.000 2.472 93 V HA 0.412 4.530 4.120 -0.002 0.000 0.290 93 V C -0.626 175.708 176.094 0.399 0.000 1.037 93 V CA -0.562 61.918 62.300 0.300 0.000 0.908 93 V CB 1.393 33.331 31.823 0.192 0.000 0.985 93 V HN 0.823 nan 8.190 nan 0.000 0.454 94 Q N 3.563 123.570 119.800 0.345 0.000 2.357 94 Q HA 0.452 4.791 4.340 -0.002 0.000 0.266 94 Q C -0.825 175.301 176.000 0.209 0.000 1.021 94 Q CA -0.399 55.601 55.803 0.327 0.000 0.784 94 Q CB 1.380 30.362 28.738 0.407 0.000 1.243 94 Q HN 0.791 nan 8.270 nan 0.000 0.465 95 E N 3.229 123.531 120.200 0.170 0.000 2.195 95 E HA 0.555 4.904 4.350 -0.002 0.000 0.271 95 E C -0.898 175.771 176.600 0.114 0.000 0.923 95 E CA -0.721 55.752 56.400 0.121 0.000 0.790 95 E CB 1.855 31.612 29.700 0.096 0.000 1.155 95 E HN 0.449 nan 8.360 nan 0.000 0.402 96 R N 0.814 121.363 120.500 0.081 0.000 2.799 96 R HA 0.511 4.850 4.340 -0.002 0.000 0.270 96 R C -1.215 175.075 176.300 -0.016 0.000 1.010 96 R CA -0.806 55.329 56.100 0.058 0.000 0.916 96 R CB 2.509 32.850 30.300 0.068 0.000 1.228 96 R HN 0.374 nan 8.270 nan 0.000 0.469 97 T N 2.181 116.687 114.554 -0.080 0.000 2.890 97 T HA 0.474 4.822 4.350 -0.002 0.000 0.295 97 T C -0.391 174.058 174.700 -0.418 0.000 0.993 97 T CA -0.482 61.450 62.100 -0.280 0.000 0.979 97 T CB 0.774 69.409 68.868 -0.389 0.000 0.967 97 T HN 0.296 nan 8.240 nan 0.000 0.441 98 I N 3.740 124.028 120.570 -0.469 0.000 2.330 98 I HA 0.427 4.596 4.170 -0.002 0.000 0.289 98 I C -0.850 174.899 176.117 -0.614 0.000 1.001 98 I CA -0.763 60.168 61.300 -0.615 0.000 1.193 98 I CB 0.984 38.587 38.000 -0.662 0.000 1.345 98 I HN 0.524 nan 8.210 nan 0.000 0.461 99 F N 6.114 125.849 119.950 -0.359 0.000 2.385 99 F HA 0.402 4.927 4.527 -0.002 0.000 0.360 99 F C -0.138 175.459 175.800 -0.338 0.000 1.122 99 F CA -0.477 57.377 58.000 -0.244 0.000 1.090 99 F CB 0.526 39.446 39.000 -0.133 0.000 1.150 99 F HN 0.220 nan 8.300 nan 0.000 0.472 100 F N 2.795 122.726 119.950 -0.031 0.000 2.421 100 F HA 0.296 4.822 4.527 -0.002 0.000 0.358 100 F C 0.630 176.421 175.800 -0.014 0.000 1.115 100 F CA -0.991 56.995 58.000 -0.022 0.000 1.160 100 F CB 0.710 39.689 39.000 -0.035 0.000 1.123 100 F HN 0.268 nan 8.300 nan 0.000 0.508 101 K N 3.706 124.183 120.400 0.128 0.000 2.491 101 K HA -0.051 4.268 4.320 -0.002 0.000 0.279 101 K C 0.324 176.963 176.600 0.064 0.000 1.026 101 K CA 0.679 57.007 56.287 0.068 0.000 1.070 101 K CB -0.103 32.424 32.500 0.045 0.000 0.887 101 K HN 0.661 nan 8.250 nan 0.000 0.481 102 D N 1.668 122.082 120.400 0.024 0.000 3.012 102 D HA -0.224 4.415 4.640 -0.002 0.000 0.222 102 D C -0.287 176.012 176.300 -0.001 0.000 1.167 102 D CA 1.329 55.334 54.000 0.008 0.000 0.854 102 D CB -0.528 40.282 40.800 0.017 0.000 1.107 102 D HN 0.692 nan 8.370 nan 0.000 0.421 103 D N -1.847 118.543 120.400 -0.018 0.000 3.057 103 D HA 0.511 5.150 4.640 -0.002 0.000 0.328 103 D C 0.550 176.667 176.300 -0.305 0.000 1.317 103 D CA 0.278 54.217 54.000 -0.103 0.000 0.973 103 D CB 0.645 41.435 40.800 -0.016 0.000 1.424 103 D HN -0.005 nan 8.370 nan 0.000 0.569 104 G N -0.673 107.612 108.800 -0.857 0.000 2.553 104 G HA2 0.478 4.437 3.960 -0.002 0.000 0.278 104 G HA3 0.478 4.437 3.960 -0.002 0.000 0.278 104 G C -0.415 173.910 174.900 -0.958 0.000 1.349 104 G CA -0.163 44.089 45.100 -1.412 0.000 1.037 104 G HN 0.641 nan 8.290 nan 0.000 0.508 105 N N -2.903 115.408 118.700 -0.648 0.000 2.329 105 N HA 0.447 5.185 4.740 -0.002 0.000 0.282 105 N C -1.850 173.764 175.510 0.173 0.000 1.198 105 N CA -0.875 52.086 53.050 -0.148 0.000 0.790 105 N CB 1.389 39.706 38.487 -0.282 0.000 1.579 105 N HN 0.319 nan 8.380 nan 0.000 0.475 106 Y N 0.040 120.442 120.300 0.170 0.000 2.361 106 Y HA 0.492 5.041 4.550 -0.002 0.000 0.332 106 Y C -0.029 175.836 175.900 -0.057 0.000 1.101 106 Y CA -0.976 57.201 58.100 0.128 0.000 1.137 106 Y CB 1.621 40.179 38.460 0.164 0.000 1.207 106 Y HN 0.415 nan 8.280 nan 0.000 0.463 107 K N 2.162 122.639 120.400 0.129 0.000 2.394 107 K HA 0.504 4.823 4.320 -0.002 0.000 0.260 107 K C -0.583 176.025 176.600 0.014 0.000 0.967 107 K CA -0.639 55.658 56.287 0.018 0.000 0.855 107 K CB 1.512 34.009 32.500 -0.005 0.000 1.101 107 K HN 0.736 nan 8.250 nan 0.000 0.433 108 T N 0.002 114.563 114.554 0.012 0.000 2.908 108 T HA 0.539 4.888 4.350 -0.002 0.000 0.290 108 T C -0.588 174.130 174.700 0.029 0.000 1.034 108 T CA -1.045 61.058 62.100 0.006 0.000 1.010 108 T CB 2.019 70.892 68.868 0.007 0.000 1.068 108 T HN 0.560 nan 8.240 nan 0.000 0.481 109 R N 0.950 121.467 120.500 0.029 0.000 2.515 109 R HA 0.685 5.023 4.340 -0.002 0.000 0.291 109 R C -1.710 174.626 176.300 0.060 0.000 1.046 109 R CA -0.624 55.508 56.100 0.052 0.000 0.914 109 R CB 1.531 31.854 30.300 0.039 0.000 1.191 109 R HN 1.024 nan 8.270 nan 0.000 0.435 110 A N 3.590 126.467 122.820 0.094 0.000 2.435 110 A HA 0.517 4.836 4.320 -0.002 0.000 0.304 110 A C -1.262 176.380 177.584 0.096 0.000 1.064 110 A CA -0.714 51.381 52.037 0.096 0.000 0.727 110 A CB 1.862 20.937 19.000 0.125 0.000 1.284 110 A HN 0.779 nan 8.150 nan 0.000 0.415 111 E N 0.726 120.957 120.200 0.052 0.000 2.165 111 E HA 0.521 4.870 4.350 -0.002 0.000 0.266 111 E C -1.441 175.122 176.600 -0.062 0.000 0.889 111 E CA -0.541 55.864 56.400 0.010 0.000 0.756 111 E CB 2.096 31.803 29.700 0.012 0.000 1.131 111 E HN 0.368 nan 8.360 nan 0.000 0.411 112 V N 5.167 124.954 119.914 -0.212 0.000 2.350 112 V HA 0.412 4.530 4.120 -0.002 0.000 0.285 112 V C -0.224 175.649 176.094 -0.368 0.000 1.014 112 V CA -0.520 61.578 62.300 -0.336 0.000 0.831 112 V CB 0.855 32.325 31.823 -0.587 0.000 1.000 112 V HN 0.659 nan 8.190 nan 0.000 0.433 113 K N 3.246 123.504 120.400 -0.238 0.000 2.571 113 K HA 0.636 4.955 4.320 -0.002 0.000 0.289 113 K C -1.649 174.835 176.600 -0.194 0.000 1.028 113 K CA -0.941 55.246 56.287 -0.167 0.000 0.895 113 K CB 1.579 34.045 32.500 -0.057 0.000 1.534 113 K HN 0.171 nan 8.250 nan 0.000 0.421 114 F N 1.323 121.247 119.950 -0.042 0.000 2.394 114 F HA 0.292 4.817 4.527 -0.003 0.000 0.340 114 F C 0.137 175.920 175.800 -0.028 0.000 1.105 114 F CA -0.045 57.930 58.000 -0.041 0.000 1.124 114 F CB 1.398 40.360 39.000 -0.064 0.000 1.145 114 F HN 0.337 nan 8.300 nan 0.000 0.505 115 E N 3.034 123.338 120.200 0.174 0.000 2.437 115 E HA 0.403 4.752 4.350 -0.002 0.000 0.238 115 E C 0.550 177.216 176.600 0.112 0.000 0.969 115 E CA -0.055 56.407 56.400 0.103 0.000 0.759 115 E CB 1.193 30.924 29.700 0.051 0.000 1.283 115 E HN 0.843 nan 8.360 nan 0.000 0.416 116 G N 4.027 112.884 108.800 0.095 0.000 2.509 116 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.259 116 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.259 116 G C 0.284 175.239 174.900 0.092 0.000 1.169 116 G CA 0.124 45.259 45.100 0.058 0.000 0.953 116 G HN 0.501 nan 8.290 nan 0.000 0.563 117 D N 1.303 121.752 120.400 0.082 0.000 2.339 117 D HA 0.222 4.861 4.640 -0.002 0.000 0.217 117 D C 0.838 177.285 176.300 0.245 0.000 1.050 117 D CA 1.020 55.081 54.000 0.102 0.000 0.856 117 D CB 0.189 41.007 40.800 0.030 0.000 0.922 117 D HN 0.342 nan 8.370 nan 0.000 0.518 118 T N 1.789 116.473 114.554 0.217 0.000 2.799 118 T HA 0.207 4.555 4.350 -0.002 0.000 0.286 118 T C 0.051 174.763 174.700 0.021 0.000 0.973 118 T CA -0.603 61.573 62.100 0.127 0.000 1.035 118 T CB 1.992 70.894 68.868 0.057 0.000 0.932 118 T HN -0.074 nan 8.240 nan 0.000 0.469 119 L N 5.445 126.584 121.223 -0.139 0.000 2.281 119 L HA 0.484 4.822 4.340 -0.002 0.000 0.285 119 L C -0.740 176.038 176.870 -0.153 0.000 1.074 119 L CA -0.167 54.418 54.840 -0.424 0.000 0.817 119 L CB 0.534 42.374 42.059 -0.365 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 5.422 125.243 119.914 -0.155 0.000 2.483 120 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 120 V C -0.069 176.001 176.094 -0.039 0.000 1.035 120 V CA -0.830 61.437 62.300 -0.055 0.000 0.896 120 V CB 1.947 33.751 31.823 -0.032 0.000 0.986 120 V HN 0.791 nan 8.190 nan 0.000 0.447 121 N N 3.815 122.531 118.700 0.027 0.000 2.623 121 N HA 0.347 5.086 4.740 -0.002 0.000 0.256 121 N C -0.655 174.906 175.510 0.085 0.000 1.045 121 N CA -0.503 52.585 53.050 0.063 0.000 0.863 121 N CB 0.876 39.443 38.487 0.134 0.000 1.182 121 N HN 0.576 nan 8.380 nan 0.000 0.523 122 R N 3.421 123.955 120.500 0.056 0.000 2.229 122 R HA 0.525 4.863 4.340 -0.002 0.000 0.328 122 R C -0.283 176.055 176.300 0.063 0.000 1.009 122 R CA -0.419 55.716 56.100 0.058 0.000 0.864 122 R CB 1.102 31.422 30.300 0.033 0.000 1.085 122 R HN 0.482 nan 8.270 nan 0.000 0.453 123 I N 1.666 122.279 120.570 0.071 0.000 2.569 123 I HA 0.312 4.480 4.170 -0.002 0.000 0.296 123 I C -0.236 175.882 176.117 0.001 0.000 1.028 123 I CA -0.829 60.502 61.300 0.052 0.000 1.082 123 I CB 2.416 40.463 38.000 0.079 0.000 1.264 123 I HN 0.414 nan 8.210 nan 0.000 0.429 124 E N 5.727 125.915 120.200 -0.021 0.000 2.199 124 E HA 0.622 4.970 4.350 -0.002 0.000 0.265 124 E C -1.319 175.228 176.600 -0.088 0.000 0.882 124 E CA -0.698 55.665 56.400 -0.062 0.000 0.759 124 E CB 3.184 32.861 29.700 -0.040 0.000 1.148 124 E HN 0.393 nan 8.360 nan 0.000 0.412 125 L N 2.413 123.543 121.223 -0.156 0.000 2.386 125 L HA 0.608 4.947 4.340 -0.002 0.000 0.271 125 L C -1.513 175.265 176.870 -0.154 0.000 0.993 125 L CA -0.885 53.849 54.840 -0.177 0.000 0.819 125 L CB 1.337 43.222 42.059 -0.290 0.000 1.294 125 L HN 0.263 nan 8.230 nan 0.000 0.414 126 K N 2.864 123.222 120.400 -0.071 0.000 2.502 126 K HA 0.659 4.977 4.320 -0.002 0.000 0.254 126 K C -0.561 176.111 176.600 0.121 0.000 0.947 126 K CA -0.327 55.960 56.287 -0.000 0.000 0.834 126 K CB 2.107 34.612 32.500 0.009 0.000 1.112 126 K HN 0.688 nan 8.250 nan 0.000 0.427 127 G N 3.788 112.706 108.800 0.198 0.000 2.416 127 G HA2 0.689 4.648 3.960 -0.002 0.000 0.324 127 G HA3 0.689 4.648 3.960 -0.002 0.000 0.324 127 G C -0.577 174.566 174.900 0.407 0.000 1.194 127 G CA -0.641 44.759 45.100 0.500 0.000 0.922 127 G HN 0.625 nan 8.290 nan 0.000 0.467 128 I N -1.078 119.702 120.570 0.350 0.000 2.865 128 I HA 0.635 4.804 4.170 -0.002 0.000 0.302 128 I C -0.281 175.816 176.117 -0.033 0.000 1.140 128 I CA -0.996 60.398 61.300 0.157 0.000 1.021 128 I CB 2.644 40.681 38.000 0.062 0.000 1.233 128 I HN 0.468 nan 8.210 nan 0.000 0.427 129 D N 1.961 122.352 120.400 -0.016 0.000 2.981 129 D HA -0.179 4.459 4.640 -0.002 0.000 0.223 129 D C -0.708 175.465 176.300 -0.212 0.000 1.151 129 D CA 0.989 54.924 54.000 -0.109 0.000 0.827 129 D CB -0.648 40.062 40.800 -0.150 0.000 1.101 129 D HN 0.426 nan 8.370 nan 0.000 0.426 130 F N 1.067 121.003 119.950 -0.023 0.000 2.399 130 F HA 0.245 4.771 4.527 -0.002 0.000 0.342 130 F C 1.559 177.331 175.800 -0.045 0.000 1.106 130 F CA -0.034 57.931 58.000 -0.059 0.000 1.196 130 F CB 0.733 39.677 39.000 -0.092 0.000 1.163 130 F HN -0.380 nan 8.300 nan 0.000 0.547 131 K N 2.755 123.219 120.400 0.106 0.000 2.298 131 K HA 0.066 4.385 4.320 -0.002 0.000 0.280 131 K C 0.791 177.428 176.600 0.062 0.000 1.032 131 K CA -0.487 55.834 56.287 0.057 0.000 0.958 131 K CB 0.845 33.361 32.500 0.026 0.000 0.978 131 K HN 0.543 nan 8.250 nan 0.000 0.472 132 E N 1.893 122.119 120.200 0.045 0.000 2.153 132 E HA -0.184 4.164 4.350 -0.002 0.000 0.194 132 E C 0.365 176.975 176.600 0.017 0.000 0.988 132 E CA 1.513 57.935 56.400 0.036 0.000 0.811 132 E CB -0.054 29.667 29.700 0.034 0.000 0.746 132 E HN 0.659 nan 8.360 nan 0.000 0.466 133 D N -1.039 119.370 120.400 0.015 0.000 2.501 133 D HA 0.194 4.832 4.640 -0.002 0.000 0.224 133 D C 0.916 177.220 176.300 0.005 0.000 1.202 133 D CA -0.027 53.978 54.000 0.009 0.000 0.829 133 D CB 0.031 40.838 40.800 0.011 0.000 1.023 133 D HN 0.010 nan 8.370 nan 0.000 0.499 134 G N 0.208 109.012 108.800 0.007 0.000 2.583 134 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.275 134 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.275 134 G C 0.916 175.807 174.900 -0.016 0.000 1.342 134 G CA -0.540 44.565 45.100 0.008 0.000 1.030 134 G HN 0.029 nan 8.290 nan 0.000 0.520 135 N N -0.921 117.771 118.700 -0.014 0.000 2.396 135 N HA -0.069 4.670 4.740 -0.002 0.000 0.180 135 N C 2.047 177.487 175.510 -0.118 0.000 1.028 135 N CA 0.586 53.616 53.050 -0.033 0.000 0.893 135 N CB 0.021 38.512 38.487 0.007 0.000 0.967 135 N HN 0.325 nan 8.380 nan 0.000 0.440 136 I N 0.931 121.393 120.570 -0.181 0.000 2.272 136 I HA -0.074 4.094 4.170 -0.002 0.000 0.235 136 I C 2.166 178.014 176.117 -0.449 0.000 1.071 136 I CA 0.648 61.724 61.300 -0.373 0.000 1.374 136 I CB -0.535 37.133 38.000 -0.554 0.000 1.121 136 I HN -0.044 nan 8.210 nan 0.000 0.420 137 L N 0.327 121.353 121.223 -0.328 0.000 2.362 137 L HA -0.071 4.267 4.340 -0.002 0.000 0.219 137 L C 2.126 178.862 176.870 -0.224 0.000 1.134 137 L CA 1.071 55.729 54.840 -0.304 0.000 0.807 137 L CB -0.913 41.069 42.059 -0.128 0.000 0.927 137 L HN 0.417 nan 8.230 nan 0.000 0.447 138 G N -2.910 105.799 108.800 -0.152 0.000 2.985 138 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G C 0.341 175.257 174.900 0.026 0.000 1.165 138 G CA -0.275 44.801 45.100 -0.040 0.000 0.776 138 G HN 0.509 nan 8.290 nan 0.000 0.541 139 H N -0.255 118.766 119.070 -0.082 0.000 2.672 139 H HA -0.110 4.445 4.556 -0.002 0.000 0.325 139 H C 0.795 176.107 175.328 -0.027 0.000 1.158 139 H CA 1.250 57.258 56.048 -0.067 0.000 1.134 139 H CB -1.005 28.716 29.762 -0.069 0.000 1.553 139 H HN 0.476 nan 8.280 nan 0.000 0.419 140 K N 0.462 120.888 120.400 0.042 0.000 2.358 140 K HA 0.249 4.568 4.320 -0.002 0.000 0.200 140 K C 0.940 177.577 176.600 0.063 0.000 1.030 140 K CA -0.085 56.233 56.287 0.052 0.000 1.097 140 K CB 1.069 33.588 32.500 0.032 0.000 0.862 140 K HN 0.168 nan 8.250 nan 0.000 0.534 141 L N 2.248 123.509 121.223 0.062 0.000 2.371 141 L HA 0.153 4.492 4.340 -0.002 0.000 0.272 141 L C 0.495 177.448 176.870 0.138 0.000 1.124 141 L CA -0.244 54.648 54.840 0.086 0.000 0.816 141 L CB 0.627 42.713 42.059 0.045 0.000 1.129 141 L HN 0.098 nan 8.230 nan 0.000 0.448 142 E N 0.986 121.274 120.200 0.146 0.000 2.373 142 E HA 0.008 4.357 4.350 -0.002 0.000 0.263 142 E C -1.008 175.736 176.600 0.241 0.000 1.073 142 E CA -0.410 56.094 56.400 0.174 0.000 0.894 142 E CB 0.800 30.583 29.700 0.138 0.000 1.008 142 E HN 0.352 nan 8.360 nan 0.000 0.420 143 Y N 3.894 124.269 120.300 0.124 0.000 2.667 143 Y HA 0.074 4.623 4.550 -0.002 0.000 0.340 143 Y C -0.782 175.210 175.900 0.154 0.000 1.303 143 Y CA -0.282 57.905 58.100 0.144 0.000 1.769 143 Y CB -0.915 37.607 38.460 0.103 0.000 1.804 143 Y HN 0.490 nan 8.280 nan 0.000 0.451 144 N N 0.376 119.108 118.700 0.054 0.000 3.106 144 N HA 0.401 5.139 4.740 -0.002 0.000 0.253 144 N C -2.330 173.302 175.510 0.205 0.000 1.506 144 N CA -1.011 52.081 53.050 0.070 0.000 0.876 144 N CB 1.347 39.895 38.487 0.101 0.000 1.452 144 N HN 0.073 nan 8.380 nan 0.000 0.542 145 Y N -0.858 119.469 120.300 0.045 0.000 2.519 145 Y HA 0.476 5.025 4.550 -0.002 0.000 0.336 145 Y C -1.371 174.586 175.900 0.094 0.000 1.089 145 Y CA -0.747 57.413 58.100 0.100 0.000 1.025 145 Y CB 1.833 40.349 38.460 0.093 0.000 1.318 145 Y HN 0.590 nan 8.280 nan 0.000 0.452 146 N N 1.311 120.001 118.700 -0.018 0.000 2.482 146 N HA 0.375 5.113 4.740 -0.002 0.000 0.279 146 N C -0.982 174.504 175.510 -0.040 0.000 1.182 146 N CA -0.543 52.468 53.050 -0.066 0.000 0.969 146 N CB 1.693 40.028 38.487 -0.254 0.000 1.201 146 N HN 0.464 nan 8.380 nan 0.000 0.523 147 S N 0.017 115.621 115.700 -0.160 0.000 2.565 147 S HA 0.308 4.777 4.470 -0.002 0.000 0.276 147 S C -0.675 173.702 174.600 -0.372 0.000 1.326 147 S CA -0.184 57.967 58.200 -0.082 0.000 1.045 147 S CB 0.105 63.285 63.200 -0.034 0.000 0.918 147 S HN 0.456 nan 8.310 nan 0.000 0.505 148 H N 0.492 119.590 119.070 0.047 0.000 3.016 148 H HA 0.406 4.961 4.556 -0.002 0.000 0.362 148 H C -0.777 174.508 175.328 -0.071 0.000 1.233 148 H CA -0.723 55.309 56.048 -0.025 0.000 1.124 148 H CB 1.183 30.916 29.762 -0.047 0.000 1.850 148 H HN 0.555 nan 8.280 nan 0.000 0.549 149 N N 0.226 118.899 118.700 -0.045 0.000 2.405 149 N HA 0.511 5.250 4.740 -0.002 0.000 0.299 149 N C -1.331 173.875 175.510 -0.506 0.000 1.075 149 N CA -0.694 52.170 53.050 -0.309 0.000 0.884 149 N CB 2.194 40.314 38.487 -0.612 0.000 1.194 149 N HN 0.055 nan 8.380 nan 0.000 0.491 150 V N 3.014 122.603 119.914 -0.541 0.000 2.409 150 V HA 0.276 4.395 4.120 -0.002 0.000 0.291 150 V C -1.041 174.780 176.094 -0.455 0.000 1.020 150 V CA -0.656 61.298 62.300 -0.577 0.000 0.848 150 V CB 0.245 31.710 31.823 -0.596 0.000 0.990 150 V HN 0.567 nan 8.190 nan 0.000 0.430 151 Y N 5.075 125.389 120.300 0.024 0.000 2.327 151 Y HA 0.603 5.152 4.550 -0.002 0.000 0.336 151 Y C 0.326 176.224 175.900 -0.003 0.000 1.035 151 Y CA -0.513 57.607 58.100 0.033 0.000 1.165 151 Y CB 1.022 39.499 38.460 0.029 0.000 1.181 151 Y HN 0.438 nan 8.280 nan 0.000 0.494 152 I N 5.708 126.288 120.570 0.016 0.000 2.493 152 I HA 0.556 4.725 4.170 -0.002 0.000 0.298 152 I C -0.363 175.724 176.117 -0.050 0.000 0.998 152 I CA -0.899 60.356 61.300 -0.076 0.000 1.137 152 I CB 1.567 39.393 38.000 -0.291 0.000 1.310 152 I HN 0.608 nan 8.210 nan 0.000 0.445 153 M N 4.098 123.687 119.600 -0.019 0.000 2.520 153 M HA 0.795 5.273 4.480 -0.002 0.000 0.283 153 M C -1.242 175.035 176.300 -0.039 0.000 1.237 153 M CA -0.773 54.527 55.300 -0.001 0.000 0.885 153 M CB 2.088 34.700 32.600 0.020 0.000 1.727 153 M HN 0.479 nan 8.290 nan 0.000 0.468 154 A N 0.791 123.595 122.820 -0.027 0.000 2.386 154 A HA 0.408 4.726 4.320 -0.002 0.000 0.248 154 A C -0.415 177.135 177.584 -0.056 0.000 1.082 154 A CA 0.011 52.011 52.037 -0.062 0.000 0.789 154 A CB 0.175 19.162 19.000 -0.021 0.000 1.025 154 A HN 0.860 nan 8.150 nan 0.000 0.490 155 D N 0.877 121.228 120.400 -0.082 0.000 2.613 155 D HA 0.200 4.839 4.640 -0.002 0.000 0.312 155 D C 0.696 176.971 176.300 -0.042 0.000 1.202 155 D CA -0.270 53.699 54.000 -0.052 0.000 0.825 155 D CB 0.057 40.821 40.800 -0.060 0.000 1.113 155 D HN 0.558 nan 8.370 nan 0.000 0.502 156 K N -0.006 120.380 120.400 -0.024 0.000 2.228 156 K HA -0.241 4.077 4.320 -0.002 0.000 0.205 156 K C 1.772 178.370 176.600 -0.002 0.000 1.045 156 K CA 1.474 57.756 56.287 -0.009 0.000 0.931 156 K CB 0.214 32.715 32.500 0.002 0.000 0.727 156 K HN 0.434 nan 8.250 nan 0.000 0.458 157 Q N 0.618 120.417 119.800 -0.002 0.000 2.135 157 Q HA -0.140 4.198 4.340 -0.002 0.000 0.204 157 Q C 1.194 177.198 176.000 0.007 0.000 0.981 157 Q CA 1.304 57.109 55.803 0.004 0.000 0.856 157 Q CB -0.032 28.709 28.738 0.005 0.000 0.902 157 Q HN 0.266 nan 8.270 nan 0.000 0.425 158 K N 0.319 120.719 120.400 -0.000 0.000 2.373 158 K HA 0.080 4.399 4.320 -0.002 0.000 0.202 158 K C -0.091 176.515 176.600 0.010 0.000 1.025 158 K CA -0.020 56.271 56.287 0.007 0.000 1.115 158 K CB 0.321 32.822 32.500 0.003 0.000 0.858 158 K HN 0.095 nan 8.250 nan 0.000 0.525 159 N N 0.789 119.492 118.700 0.004 0.000 2.721 159 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 159 N C -0.487 175.030 175.510 0.012 0.000 1.072 159 N CA 1.063 54.127 53.050 0.023 0.000 0.710 159 N CB -0.884 37.634 38.487 0.052 0.000 0.993 159 N HN 0.469 nan 8.380 nan 0.000 0.547 160 G N -1.035 107.704 108.800 -0.101 0.000 2.976 160 G HA2 0.717 4.675 3.960 -0.002 0.000 0.276 160 G HA3 0.717 4.675 3.960 -0.002 0.000 0.276 160 G C -0.695 173.922 174.900 -0.473 0.000 1.207 160 G CA -0.341 44.568 45.100 -0.318 0.000 0.803 160 G HN 0.673 nan 8.290 nan 0.000 0.572 161 I N -2.681 117.538 120.570 -0.586 0.000 2.934 161 I HA 0.789 4.958 4.170 -0.002 0.000 0.306 161 I C -1.266 174.730 176.117 -0.202 0.000 1.110 161 I CA -1.221 59.824 61.300 -0.426 0.000 1.019 161 I CB 2.630 40.261 38.000 -0.615 0.000 1.227 161 I HN 0.264 nan 8.210 nan 0.000 0.434 162 K N 3.005 123.346 120.400 -0.098 0.000 2.270 162 K HA 0.789 5.107 4.320 -0.002 0.000 0.255 162 K C -1.425 175.198 176.600 0.038 0.000 0.936 162 K CA -0.862 55.423 56.287 -0.003 0.000 0.809 162 K CB 2.881 35.396 32.500 0.024 0.000 1.131 162 K HN 0.457 nan 8.250 nan 0.000 0.427 163 V N 2.194 122.167 119.914 0.098 0.000 2.789 163 V HA 0.451 4.569 4.120 -0.002 0.000 0.311 163 V C -0.736 175.456 176.094 0.163 0.000 1.073 163 V CA -0.966 61.431 62.300 0.161 0.000 0.921 163 V CB 1.964 33.927 31.823 0.233 0.000 1.009 163 V HN 0.883 nan 8.190 nan 0.000 0.426 164 N N 3.345 122.167 118.700 0.204 0.000 2.308 164 N HA 0.700 5.439 4.740 -0.002 0.000 0.283 164 N C -1.633 174.051 175.510 0.291 0.000 1.105 164 N CA -0.216 52.852 53.050 0.031 0.000 0.840 164 N CB 3.123 41.512 38.487 -0.163 0.000 1.633 164 N HN 0.639 nan 8.380 nan 0.000 0.476 165 F N -0.771 119.107 119.950 -0.119 0.000 2.799 165 F HA 0.507 5.032 4.527 -0.002 0.000 0.316 165 F C -1.794 173.942 175.800 -0.108 0.000 1.155 165 F CA -1.012 56.947 58.000 -0.068 0.000 0.916 165 F CB 0.776 39.706 39.000 -0.115 0.000 1.294 165 F HN 0.213 nan 8.300 nan 0.000 0.447 166 K N 2.356 122.782 120.400 0.043 0.000 2.270 166 K HA 0.677 4.996 4.320 -0.002 0.000 0.255 166 K C -1.359 175.185 176.600 -0.094 0.000 0.936 166 K CA -0.904 55.348 56.287 -0.058 0.000 0.809 166 K CB 2.362 34.856 32.500 -0.009 0.000 1.131 166 K HN 0.460 nan 8.250 nan 0.000 0.427 167 I N 2.850 123.274 120.570 -0.245 0.000 2.412 167 I HA 0.328 4.497 4.170 -0.002 0.000 0.296 167 I C -0.004 175.911 176.117 -0.337 0.000 0.987 167 I CA -0.757 60.219 61.300 -0.540 0.000 1.180 167 I CB 1.581 39.204 38.000 -0.630 0.000 1.340 167 I HN 0.480 nan 8.210 nan 0.000 0.455 168 R N 5.183 125.590 120.500 -0.155 0.000 2.288 168 R HA 0.388 4.727 4.340 -0.002 0.000 0.326 168 R C -0.758 175.421 176.300 -0.202 0.000 0.959 168 R CA -0.676 55.373 56.100 -0.086 0.000 0.834 168 R CB 1.152 31.479 30.300 0.044 0.000 1.157 168 R HN 0.472 nan 8.270 nan 0.000 0.470 169 H N 2.154 121.224 119.070 -0.001 0.000 2.552 169 H HA 0.190 4.745 4.556 -0.002 0.000 0.311 169 H C -0.181 175.163 175.328 0.026 0.000 1.071 169 H CA -0.702 55.343 56.048 -0.004 0.000 1.307 169 H CB 1.083 30.889 29.762 0.074 0.000 1.416 169 H HN 0.344 nan 8.280 nan 0.000 0.464 170 N N 3.326 122.107 118.700 0.134 0.000 2.497 170 N HA 0.117 4.856 4.740 -0.002 0.000 0.268 170 N C 0.386 175.962 175.510 0.111 0.000 1.171 170 N CA 0.015 53.124 53.050 0.099 0.000 0.948 170 N CB 1.005 39.537 38.487 0.075 0.000 1.069 170 N HN 0.464 nan 8.380 nan 0.000 0.460 171 I N 1.004 121.627 120.570 0.090 0.000 2.566 171 I HA 0.076 4.245 4.170 -0.002 0.000 0.303 171 I C 1.860 178.018 176.117 0.068 0.000 0.983 171 I CA -0.601 60.746 61.300 0.079 0.000 1.235 171 I CB 1.279 39.320 38.000 0.068 0.000 1.386 171 I HN 0.610 nan 8.210 nan 0.000 0.494 172 E N 2.429 122.668 120.200 0.065 0.000 2.333 172 E HA -0.249 4.100 4.350 -0.002 0.000 0.198 172 E C 0.565 177.193 176.600 0.047 0.000 1.007 172 E CA 1.331 57.766 56.400 0.059 0.000 0.845 172 E CB -0.200 29.534 29.700 0.057 0.000 0.766 172 E HN 0.771 nan 8.360 nan 0.000 0.507 173 D N -0.343 120.083 120.400 0.042 0.000 2.339 173 D HA 0.080 4.719 4.640 -0.002 0.000 0.217 173 D C 1.377 177.697 176.300 0.033 0.000 1.050 173 D CA 0.651 54.672 54.000 0.035 0.000 0.856 173 D CB 0.491 41.309 40.800 0.031 0.000 0.922 173 D HN 0.357 nan 8.370 nan 0.000 0.518 174 G N -0.528 108.295 108.800 0.038 0.000 2.232 174 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.226 174 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.226 174 G C 0.450 175.370 174.900 0.034 0.000 0.996 174 G CA 0.300 45.420 45.100 0.034 0.000 0.626 174 G HN 0.610 nan 8.290 nan 0.000 0.509 175 S N -0.655 115.068 115.700 0.037 0.000 2.652 175 S HA 0.759 5.228 4.470 -0.002 0.000 0.267 175 S C 0.516 175.146 174.600 0.049 0.000 1.201 175 S CA 0.513 58.736 58.200 0.038 0.000 0.996 175 S CB 1.215 64.438 63.200 0.037 0.000 1.054 175 S HN 1.757 nan 8.310 nan 0.000 0.561 176 V N 0.554 120.499 119.914 0.052 0.000 2.876 176 V HA 0.768 4.887 4.120 -0.002 0.000 0.312 176 V C -1.213 174.933 176.094 0.086 0.000 1.085 176 V CA -0.954 61.386 62.300 0.068 0.000 0.945 176 V CB 1.561 33.413 31.823 0.048 0.000 1.017 176 V HN 0.807 nan 8.190 nan 0.000 0.428 177 Q N 2.885 122.764 119.800 0.133 0.000 2.348 177 Q HA 0.658 4.997 4.340 -0.002 0.000 0.265 177 Q C -1.328 174.780 176.000 0.181 0.000 0.998 177 Q CA -0.355 55.552 55.803 0.174 0.000 0.831 177 Q CB 1.446 30.324 28.738 0.232 0.000 1.251 177 Q HN 0.901 nan 8.270 nan 0.000 0.456 178 L N 2.575 123.869 121.223 0.117 0.000 2.350 178 L HA 0.791 5.129 4.340 -0.002 0.000 0.275 178 L C -0.222 176.660 176.870 0.020 0.000 1.099 178 L CA -0.892 53.977 54.840 0.049 0.000 0.808 178 L CB 1.362 43.433 42.059 0.020 0.000 1.149 178 L HN 0.796 nan 8.230 nan 0.000 0.442 179 A N 2.236 124.999 122.820 -0.094 0.000 2.466 179 A HA 0.436 4.755 4.320 -0.002 0.000 0.291 179 A C -1.038 176.443 177.584 -0.171 0.000 1.234 179 A CA -0.645 51.204 52.037 -0.313 0.000 0.752 179 A CB 0.376 19.117 19.000 -0.432 0.000 1.153 179 A HN 0.730 nan 8.150 nan 0.000 0.458 180 D N 1.737 122.067 120.400 -0.117 0.000 2.348 180 D HA 0.425 5.064 4.640 -0.002 0.000 0.253 180 D C -0.489 175.765 176.300 -0.076 0.000 1.161 180 D CA 0.945 54.936 54.000 -0.015 0.000 0.876 180 D CB 0.404 41.303 40.800 0.164 0.000 1.160 180 D HN 0.583 nan 8.370 nan 0.000 0.459 181 H N 1.712 120.489 119.070 -0.488 0.000 2.476 181 H HA 0.342 4.897 4.556 -0.002 0.000 0.328 181 H C -0.918 174.099 175.328 -0.519 0.000 1.073 181 H CA -0.383 55.314 56.048 -0.584 0.000 1.229 181 H CB 0.388 29.345 29.762 -1.342 0.000 1.432 181 H HN 0.387 nan 8.280 nan 0.000 0.477 182 Y N 1.660 121.922 120.300 -0.062 0.000 2.328 182 Y HA 0.325 4.873 4.550 -0.002 0.000 0.336 182 Y C 0.132 176.052 175.900 0.034 0.000 0.960 182 Y CA -0.570 57.546 58.100 0.026 0.000 1.134 182 Y CB 1.620 40.139 38.460 0.098 0.000 1.166 182 Y HN 0.554 nan 8.280 nan 0.000 0.464 183 Q N 2.768 122.670 119.800 0.170 0.000 2.423 183 Q HA 0.561 4.899 4.340 -0.002 0.000 0.278 183 Q C -1.773 174.313 176.000 0.143 0.000 1.097 183 Q CA -0.977 54.928 55.803 0.170 0.000 0.809 183 Q CB 2.592 31.466 28.738 0.227 0.000 1.391 183 Q HN 0.778 nan 8.270 nan 0.000 0.428 184 Q N 2.023 121.899 119.800 0.127 0.000 2.289 184 Q HA 0.455 4.793 4.340 -0.002 0.000 0.270 184 Q C -1.897 174.158 176.000 0.092 0.000 1.038 184 Q CA -0.558 55.294 55.803 0.081 0.000 0.812 184 Q CB 1.810 30.593 28.738 0.076 0.000 1.300 184 Q HN 0.668 nan 8.270 nan 0.000 0.427 185 N N 1.136 119.846 118.700 0.018 0.000 2.296 185 N HA 0.584 5.322 4.740 -0.002 0.000 0.294 185 N C -1.720 173.803 175.510 0.023 0.000 1.033 185 N CA -0.394 52.693 53.050 0.062 0.000 0.839 185 N CB 2.226 40.707 38.487 -0.011 0.000 1.395 185 N HN 0.536 nan 8.380 nan 0.000 0.479 186 T N -1.486 113.196 114.554 0.212 0.000 2.909 186 T HA 0.608 4.956 4.350 -0.002 0.000 0.299 186 T C -3.052 171.864 174.700 0.360 0.000 1.073 186 T CA -2.025 60.212 62.100 0.229 0.000 0.999 186 T CB 2.322 71.273 68.868 0.139 0.000 1.098 186 T HN 0.141 nan 8.240 nan 0.000 0.477 187 P HA 0.346 nan 4.420 nan 0.000 0.272 187 P C 0.381 177.791 177.300 0.184 0.000 1.223 187 P CA -0.528 62.735 63.100 0.271 0.000 0.784 187 P CB 1.284 33.103 31.700 0.200 0.000 0.923 188 I N 0.586 121.246 120.570 0.149 0.000 2.494 188 I HA 0.041 4.210 4.170 -0.002 0.000 0.250 188 I C 1.717 177.880 176.117 0.077 0.000 1.112 188 I CA 0.781 62.142 61.300 0.102 0.000 1.438 188 I CB -0.573 37.474 38.000 0.078 0.000 1.111 188 I HN 0.438 nan 8.210 nan 0.000 0.431 189 G N -0.282 108.560 108.800 0.070 0.000 2.651 189 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.260 189 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.260 189 G C -0.032 174.900 174.900 0.052 0.000 1.216 189 G CA -0.012 45.119 45.100 0.052 0.000 0.913 189 G HN 0.177 nan 8.290 nan 0.000 0.535 190 D N -1.292 119.132 120.400 0.040 0.000 2.350 190 D HA 0.160 4.798 4.640 -0.002 0.000 0.213 190 D C 1.664 177.983 176.300 0.033 0.000 1.031 190 D CA 0.512 54.534 54.000 0.037 0.000 0.861 190 D CB -0.184 40.633 40.800 0.030 0.000 0.926 190 D HN 0.498 nan 8.370 nan 0.000 0.520 191 G N 0.535 109.353 108.800 0.029 0.000 2.699 191 G HA2 0.310 4.268 3.960 -0.002 0.000 0.246 191 G HA3 0.310 4.268 3.960 -0.002 0.000 0.246 191 G C -2.187 172.727 174.900 0.023 0.000 1.219 191 G CA -0.835 44.277 45.100 0.021 0.000 0.866 191 G HN 0.112 nan 8.290 nan 0.000 0.572 192 P HA 0.420 nan 4.420 nan 0.000 0.277 192 P C -0.301 177.005 177.300 0.009 0.000 1.240 192 P CA -0.465 62.645 63.100 0.017 0.000 0.798 192 P CB 1.458 33.162 31.700 0.007 0.000 0.979 193 V N -0.748 119.182 119.914 0.028 0.000 3.102 193 V HA 0.536 4.654 4.120 -0.002 0.000 0.312 193 V C -0.708 175.411 176.094 0.042 0.000 1.135 193 V CA -1.230 61.079 62.300 0.016 0.000 1.022 193 V CB 1.683 33.557 31.823 0.084 0.000 1.056 193 V HN 0.237 nan 8.190 nan 0.000 0.436 194 L N 2.791 124.026 121.223 0.019 0.000 2.281 194 L HA 0.472 4.810 4.340 -0.002 0.000 0.285 194 L C -0.474 176.462 176.870 0.110 0.000 1.074 194 L CA -0.234 54.620 54.840 0.024 0.000 0.817 194 L CB 0.901 42.928 42.059 -0.054 0.000 1.168 194 L HN 0.500 nan 8.230 nan 0.000 0.434 195 L N 6.466 127.738 121.223 0.082 0.000 2.265 195 L HA 0.441 4.779 4.340 -0.002 0.000 0.288 195 L C -1.819 175.117 176.870 0.110 0.000 1.058 195 L CA -1.692 53.191 54.840 0.071 0.000 0.809 195 L CB 0.938 43.020 42.059 0.040 0.000 1.179 195 L HN 0.425 nan 8.230 nan 0.000 0.429 196 P HA 0.244 nan 4.420 nan 0.000 0.278 196 P C -1.110 176.280 177.300 0.151 0.000 1.258 196 P CA -0.604 62.649 63.100 0.254 0.000 0.811 196 P CB 1.388 33.268 31.700 0.299 0.000 1.063 197 D N 0.465 120.869 120.400 0.007 0.000 2.354 197 D HA 0.160 4.798 4.640 -0.002 0.000 0.247 197 D C 0.192 176.512 176.300 0.032 0.000 1.138 197 D CA -0.057 53.913 54.000 -0.050 0.000 0.958 197 D CB 0.217 40.916 40.800 -0.168 0.000 1.144 197 D HN 0.254 nan 8.370 nan 0.000 0.458 198 N N 1.577 120.310 118.700 0.056 0.000 2.412 198 N HA 0.046 4.785 4.740 -0.002 0.000 0.258 198 N C 0.147 175.767 175.510 0.182 0.000 1.236 198 N CA 0.601 53.716 53.050 0.108 0.000 0.882 198 N CB 0.182 38.718 38.487 0.081 0.000 1.066 198 N HN 0.468 nan 8.380 nan 0.000 0.465 199 H N -0.843 118.263 119.070 0.060 0.000 2.883 199 H HA 0.402 4.956 4.556 -0.002 0.000 0.277 199 H C -1.371 174.052 175.328 0.158 0.000 1.451 199 H CA -0.838 55.232 56.048 0.038 0.000 1.157 199 H CB 0.652 30.346 29.762 -0.113 0.000 1.851 199 H HN 0.514 nan 8.280 nan 0.000 0.566 200 Y N -0.431 119.847 120.300 -0.036 0.000 2.655 200 Y HA 0.719 5.267 4.550 -0.002 0.000 0.336 200 Y C -1.972 173.831 175.900 -0.161 0.000 1.154 200 Y CA -1.463 56.507 58.100 -0.217 0.000 1.055 200 Y CB 1.390 39.644 38.460 -0.343 0.000 1.295 200 Y HN 0.565 nan 8.280 nan 0.000 0.465 201 L N 2.305 123.539 121.223 0.018 0.000 2.362 201 L HA 0.637 4.975 4.340 -0.002 0.000 0.275 201 L C -0.698 176.222 176.870 0.083 0.000 0.998 201 L CA -1.000 53.817 54.840 -0.038 0.000 0.820 201 L CB 2.298 44.328 42.059 -0.048 0.000 1.270 201 L HN 0.730 nan 8.230 nan 0.000 0.415 202 S N 1.579 117.303 115.700 0.039 0.000 2.457 202 S HA 0.583 5.052 4.470 -0.002 0.000 0.289 202 S C -1.057 173.554 174.600 0.018 0.000 1.163 202 S CA -0.426 57.824 58.200 0.084 0.000 1.078 202 S CB 0.681 63.939 63.200 0.096 0.000 0.987 202 S HN 0.255 nan 8.310 nan 0.000 0.482 203 Y N 1.673 121.977 120.300 0.007 0.000 2.364 203 Y HA 0.460 5.008 4.550 -0.002 0.000 0.340 203 Y C 0.062 176.025 175.900 0.104 0.000 0.975 203 Y CA -0.715 57.412 58.100 0.045 0.000 1.089 203 Y CB 1.609 40.077 38.460 0.013 0.000 1.192 203 Y HN 0.510 nan 8.280 nan 0.000 0.454 204 Q N 1.704 121.669 119.800 0.275 0.000 2.333 204 Q HA 0.690 5.029 4.340 -0.002 0.000 0.267 204 Q C -1.216 174.948 176.000 0.273 0.000 1.012 204 Q CA -0.644 55.316 55.803 0.262 0.000 0.824 204 Q CB 2.186 31.076 28.738 0.253 0.000 1.290 204 Q HN 0.556 nan 8.270 nan 0.000 0.449 205 S N 0.755 116.603 115.700 0.247 0.000 2.536 205 S HA 0.921 5.389 4.470 -0.002 0.000 0.287 205 S C -1.392 173.287 174.600 0.132 0.000 1.101 205 S CA -0.874 57.413 58.200 0.144 0.000 0.950 205 S CB 1.835 65.038 63.200 0.006 0.000 1.056 205 S HN 0.624 nan 8.310 nan 0.000 0.481 206 A N 2.701 125.562 122.820 0.067 0.000 2.374 206 A HA 0.804 5.123 4.320 -0.002 0.000 0.305 206 A C -1.106 176.474 177.584 -0.006 0.000 1.053 206 A CA -0.683 51.389 52.037 0.058 0.000 0.726 206 A CB 0.685 19.736 19.000 0.084 0.000 1.229 206 A HN 0.758 nan 8.150 nan 0.000 0.431 207 L N 2.257 123.446 121.223 -0.056 0.000 2.317 207 L HA 0.769 5.107 4.340 -0.002 0.000 0.281 207 L C 0.518 177.389 176.870 0.002 0.000 1.024 207 L CA -0.446 54.299 54.840 -0.157 0.000 0.810 207 L CB 1.822 43.527 42.059 -0.591 0.000 1.240 207 L HN 0.911 nan 8.230 nan 0.000 0.427 208 S N 1.461 117.237 115.700 0.127 0.000 2.776 208 S HA 0.719 5.188 4.470 -0.002 0.000 0.292 208 S C -1.176 173.539 174.600 0.192 0.000 1.187 208 S CA -1.084 57.243 58.200 0.212 0.000 0.834 208 S CB 2.659 65.921 63.200 0.102 0.000 1.199 208 S HN 0.412 nan 8.310 nan 0.000 0.514 209 K N 0.541 121.003 120.400 0.104 0.000 2.395 209 K HA 0.487 4.806 4.320 -0.002 0.000 0.247 209 K C -1.819 174.889 176.600 0.180 0.000 0.973 209 K CA -0.525 55.800 56.287 0.063 0.000 0.828 209 K CB 1.786 34.247 32.500 -0.065 0.000 1.272 209 K HN 0.785 nan 8.250 nan 0.000 0.439 210 D N 3.304 123.944 120.400 0.399 0.000 2.396 210 D HA 0.152 4.790 4.640 -0.002 0.000 0.225 210 D C -1.396 174.928 176.300 0.039 0.000 1.121 210 D CA -2.135 51.921 54.000 0.092 0.000 0.853 210 D CB 1.167 41.896 40.800 -0.117 0.000 1.043 210 D HN 0.084 nan 8.370 nan 0.000 0.500 211 P HA -0.145 nan 4.420 nan 0.000 0.222 211 P C 0.442 177.730 177.300 -0.020 0.000 1.142 211 P CA 0.790 63.895 63.100 0.009 0.000 0.788 211 P CB 0.523 32.225 31.700 0.004 0.000 0.767 212 N N -0.455 118.214 118.700 -0.051 0.000 2.299 212 N HA 0.001 4.740 4.740 -0.002 0.000 0.187 212 N C 0.452 175.900 175.510 -0.104 0.000 1.099 212 N CA 0.284 53.294 53.050 -0.066 0.000 0.867 212 N CB 0.131 38.579 38.487 -0.065 0.000 0.974 212 N HN 0.230 nan 8.380 nan 0.000 0.477 213 E N 1.422 121.515 120.200 -0.178 0.000 2.229 213 E HA 0.138 4.486 4.350 -0.002 0.000 0.283 213 E C 0.545 177.062 176.600 -0.138 0.000 1.030 213 E CA -0.121 56.115 56.400 -0.274 0.000 0.836 213 E CB 0.718 29.976 29.700 -0.736 0.000 1.068 213 E HN -0.218 nan 8.360 nan 0.000 0.401 214 K N 3.330 123.684 120.400 -0.077 0.000 2.356 214 K HA 0.160 4.478 4.320 -0.002 0.000 0.195 214 K C 0.122 176.739 176.600 0.029 0.000 1.037 214 K CA 0.213 56.493 56.287 -0.011 0.000 1.014 214 K CB 0.239 32.732 32.500 -0.012 0.000 0.815 214 K HN 0.411 nan 8.250 nan 0.000 0.507 215 R N 1.609 122.121 120.500 0.020 0.000 2.531 215 R HA 0.077 4.416 4.340 -0.002 0.000 0.273 215 R C -0.143 176.290 176.300 0.221 0.000 1.070 215 R CA -0.573 55.580 56.100 0.089 0.000 1.112 215 R CB 0.392 30.731 30.300 0.065 0.000 1.049 215 R HN -0.082 nan 8.270 nan 0.000 0.508 216 D N 2.572 123.122 120.400 0.249 0.000 2.434 216 D HA -0.031 4.607 4.640 -0.002 0.000 0.252 216 D C -0.346 176.243 176.300 0.481 0.000 1.185 216 D CA 0.861 55.077 54.000 0.360 0.000 0.886 216 D CB 0.334 41.343 40.800 0.348 0.000 1.148 216 D HN 0.546 nan 8.370 nan 0.000 0.483 217 H N 1.515 120.605 119.070 0.033 0.000 2.905 217 H HA 0.566 5.121 4.556 -0.002 0.000 0.280 217 H C -1.512 173.205 175.328 -1.018 0.000 1.445 217 H CA -1.138 54.671 56.048 -0.400 0.000 1.165 217 H CB 0.911 30.552 29.762 -0.202 0.000 1.857 217 H HN 0.433 nan 8.280 nan 0.000 0.567 218 M N 1.669 120.670 119.600 -0.998 0.000 2.365 218 M HA 0.451 4.929 4.480 -0.002 0.000 0.287 218 M C -2.171 174.041 176.300 -0.145 0.000 1.154 218 M CA -0.733 54.163 55.300 -0.674 0.000 0.941 218 M CB 2.308 34.462 32.600 -0.742 0.000 1.704 218 M HN 0.370 nan 8.290 nan 0.000 0.479 219 V N 4.909 124.806 119.914 -0.027 0.000 2.398 219 V HA 0.596 4.715 4.120 -0.002 0.000 0.286 219 V C -0.943 175.168 176.094 0.029 0.000 1.026 219 V CA -0.679 61.624 62.300 0.005 0.000 0.868 219 V CB 1.508 33.344 31.823 0.021 0.000 0.982 219 V HN 0.756 nan 8.190 nan 0.000 0.443 220 L N 6.304 127.550 121.223 0.038 0.000 2.362 220 L HA 0.783 5.121 4.340 -0.002 0.000 0.275 220 L C -1.103 175.753 176.870 -0.022 0.000 0.998 220 L CA -0.414 54.459 54.840 0.055 0.000 0.820 220 L CB 1.727 43.920 42.059 0.224 0.000 1.270 220 L HN 0.623 nan 8.230 nan 0.000 0.415 221 L N 4.182 125.374 121.223 -0.051 0.000 2.362 221 L HA 0.672 5.011 4.340 -0.002 0.000 0.275 221 L C -1.098 175.680 176.870 -0.153 0.000 0.998 221 L CA 0.172 54.928 54.840 -0.139 0.000 0.820 221 L CB 1.773 43.757 42.059 -0.125 0.000 1.270 221 L HN 0.751 nan 8.230 nan 0.000 0.415 222 E N 4.072 124.114 120.200 -0.265 0.000 2.317 222 E HA 0.478 4.826 4.350 -0.002 0.000 0.270 222 E C -1.765 174.579 176.600 -0.427 0.000 0.885 222 E CA -0.532 55.764 56.400 -0.172 0.000 0.760 222 E CB 2.352 32.064 29.700 0.021 0.000 1.227 222 E HN 0.401 nan 8.360 nan 0.000 0.434 223 F N 1.141 121.089 119.950 -0.002 0.000 2.477 223 F HA 0.382 4.907 4.527 -0.002 0.000 0.335 223 F C -0.530 175.160 175.800 -0.184 0.000 1.130 223 F CA -0.761 57.208 58.000 -0.052 0.000 0.948 223 F CB 1.708 40.698 39.000 -0.017 0.000 1.154 223 F HN 0.088 nan 8.300 nan 0.000 0.439 224 V N 2.247 122.101 119.914 -0.100 0.000 2.577 224 V HA 0.689 4.808 4.120 -0.002 0.000 0.303 224 V C -0.553 175.416 176.094 -0.209 0.000 1.042 224 V CA -0.660 61.400 62.300 -0.400 0.000 0.872 224 V CB 1.953 33.344 31.823 -0.719 0.000 0.998 224 V HN 0.764 nan 8.190 nan 0.000 0.423 225 T N 3.155 117.578 114.554 -0.218 0.000 2.881 225 T HA 0.739 5.087 4.350 -0.002 0.000 0.290 225 T C 0.012 174.542 174.700 -0.282 0.000 1.000 225 T CA -0.339 61.649 62.100 -0.187 0.000 0.978 225 T CB 1.884 70.689 68.868 -0.105 0.000 0.997 225 T HN 1.005 nan 8.240 nan 0.000 0.443 226 A N 2.079 124.637 122.820 -0.436 0.000 2.340 226 A HA 0.935 5.254 4.320 -0.002 0.000 0.268 226 A C 0.282 177.590 177.584 -0.459 0.000 1.100 226 A CA -0.190 51.493 52.037 -0.590 0.000 0.803 226 A CB 0.194 18.401 19.000 -1.321 0.000 1.043 226 A HN 1.348 nan 8.150 nan 0.000 0.488 227 A N -0.483 122.007 122.820 -0.551 0.000 2.493 227 A HA 0.780 5.099 4.320 -0.002 0.000 0.300 227 A C 0.529 177.658 177.584 -0.757 0.000 1.152 227 A CA 0.032 51.722 52.037 -0.580 0.000 0.643 227 A CB -0.077 18.603 19.000 -0.533 0.000 1.316 227 A HN 2.611 nan 8.150 nan 0.000 0.469 228 G N -1.488 107.036 108.800 -0.460 0.000 2.218 228 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.216 228 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.216 228 G C -0.092 174.813 174.900 0.008 0.000 0.994 228 G CA 0.182 45.191 45.100 -0.152 0.000 0.637 228 G HN 1.151 nan 8.290 nan 0.000 0.505 229 I N 2.862 123.426 120.570 -0.009 0.000 2.410 229 I HA 0.384 4.553 4.170 -0.002 0.000 0.286 229 I C 1.135 177.363 176.117 0.184 0.000 1.009 229 I CA -0.410 60.930 61.300 0.067 0.000 1.111 229 I CB 1.778 39.792 38.000 0.024 0.000 1.262 229 I HN 0.265 nan 8.210 nan 0.000 0.443 230 T N 0.000 114.625 114.554 0.119 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.135 62.100 0.059 0.000 1.349 230 T CB 0.000 68.882 68.868 0.024 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658