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 3gpg_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHAPSYRVKR MDIAKNDEEC VVNAANPRGL PGDGVCKAVY KKWPESFKNS DATA SEQUENCE ATPVGTAKTV MCGTYPVIHA VGPNFSNYSE SEGDRELAAA YREVAKEVTR DATA SEQUENCE LGVNSVAIPL LSTGVYSGGK DRLTQSLNHL FTAMDSTDAD VVIYCRDKEW DATA SEQUENCE EKKISEAIQM R 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.360 175.328 0.053 0.000 0.993 -1 H CA 0.000 56.072 56.048 0.040 0.000 1.023 -1 H CB 0.000 29.771 29.762 0.015 0.000 1.292 0 H N 1.404 120.506 119.070 0.052 0.000 3.058 0 H HA 0.315 4.871 4.556 0.001 0.000 0.347 0 H C 0.238 175.572 175.328 0.009 0.000 1.087 0 H CA 0.764 56.826 56.048 0.023 0.000 1.375 0 H CB 0.741 30.503 29.762 0.001 0.000 1.312 0 H HN 0.461 nan 8.280 nan 0.000 0.607 1 A N 6.178 128.585 122.820 -0.689 0.000 2.280 1 A HA 0.350 4.671 4.320 0.001 0.000 0.320 1 A C -2.398 174.853 177.584 -0.555 0.000 1.366 1 A CA -1.656 50.108 52.037 -0.455 0.000 0.938 1 A CB -0.077 18.763 19.000 -0.267 0.000 1.157 1 A HN 0.671 nan 8.150 nan 0.000 0.536 2 P HA 0.144 nan 4.420 nan 0.000 0.265 2 P C 0.037 177.248 177.300 -0.149 0.000 1.193 2 P CA 0.453 63.491 63.100 -0.103 0.000 0.765 2 P CB 0.847 32.503 31.700 -0.074 0.000 0.823 3 S N 1.998 117.628 115.700 -0.117 0.000 2.599 3 S HA 0.628 5.098 4.470 0.001 0.000 0.294 3 S C -1.290 173.208 174.600 -0.172 0.000 1.094 3 S CA -0.769 57.372 58.200 -0.099 0.000 0.931 3 S CB 0.983 64.172 63.200 -0.018 0.000 1.093 3 S HN 0.264 nan 8.310 nan 0.000 0.488 4 Y N 0.293 120.619 120.300 0.043 0.000 2.377 4 Y HA 0.676 5.227 4.550 0.002 0.000 0.339 4 Y C 0.771 176.708 175.900 0.061 0.000 1.011 4 Y CA -0.764 57.386 58.100 0.083 0.000 1.093 4 Y CB 1.844 40.388 38.460 0.141 0.000 1.201 4 Y HN 0.589 nan 8.280 nan 0.000 0.455 5 R N 1.200 121.835 120.500 0.225 0.000 2.836 5 R HA 0.776 5.117 4.340 0.001 0.000 0.269 5 R C -1.835 174.510 176.300 0.074 0.000 1.010 5 R CA -1.279 54.891 56.100 0.117 0.000 0.930 5 R CB 2.713 33.050 30.300 0.061 0.000 1.218 5 R HN 0.431 nan 8.270 nan 0.000 0.473 6 V N 1.060 120.982 119.914 0.013 0.000 2.735 6 V HA 0.541 4.662 4.120 0.001 0.000 0.310 6 V C -1.294 174.726 176.094 -0.124 0.000 1.061 6 V CA -0.560 61.711 62.300 -0.050 0.000 0.913 6 V CB 1.917 33.742 31.823 0.002 0.000 1.005 6 V HN 0.585 nan 8.190 nan 0.000 0.428 7 K N 4.585 124.822 120.400 -0.271 0.000 2.378 7 K HA 0.496 4.817 4.320 0.001 0.000 0.252 7 K C -0.913 175.597 176.600 -0.150 0.000 0.931 7 K CA -0.834 55.290 56.287 -0.273 0.000 0.794 7 K CB 2.337 34.528 32.500 -0.515 0.000 1.181 7 K HN 0.662 nan 8.250 nan 0.000 0.425 8 R N 5.268 125.752 120.500 -0.027 0.000 2.565 8 R HA 0.277 4.617 4.340 0.001 0.000 0.286 8 R C -0.516 175.833 176.300 0.082 0.000 1.256 8 R CA 0.091 56.217 56.100 0.043 0.000 1.238 8 R CB 0.018 30.345 30.300 0.045 0.000 1.153 8 R HN 0.667 nan 8.270 nan 0.000 0.553 9 M N -0.336 119.362 119.600 0.163 0.000 3.012 9 M HA 0.302 4.782 4.480 0.001 0.000 0.272 9 M C -1.625 174.835 176.300 0.265 0.000 1.187 9 M CA -1.168 54.253 55.300 0.201 0.000 0.813 9 M CB 1.135 33.864 32.600 0.214 0.000 1.626 9 M HN 0.018 nan 8.290 nan 0.000 0.507 10 D N 1.671 122.164 120.400 0.156 0.000 2.382 10 D HA 0.166 4.807 4.640 0.001 0.000 0.259 10 D C 0.605 176.923 176.300 0.030 0.000 1.224 10 D CA 0.197 54.250 54.000 0.087 0.000 0.894 10 D CB 0.920 41.737 40.800 0.027 0.000 1.127 10 D HN 0.730 nan 8.370 nan 0.000 0.487 11 I N 3.542 124.084 120.570 -0.045 0.000 2.700 11 I HA -0.245 3.926 4.170 0.001 0.000 0.261 11 I C 1.772 177.828 176.117 -0.102 0.000 1.219 11 I CA 0.832 61.923 61.300 -0.348 0.000 1.463 11 I CB 0.178 38.043 38.000 -0.225 0.000 1.092 11 I HN 0.490 nan 8.210 nan 0.000 0.452 12 A N 0.216 123.029 122.820 -0.011 0.000 2.216 12 A HA -0.109 4.212 4.320 0.001 0.000 0.214 12 A C 1.786 179.275 177.584 -0.157 0.000 1.160 12 A CA 0.913 52.894 52.037 -0.095 0.000 0.725 12 A CB -0.287 18.578 19.000 -0.225 0.000 0.784 12 A HN 0.453 nan 8.150 nan 0.000 0.472 13 K N 0.650 121.007 120.400 -0.070 0.000 2.514 13 K HA 0.078 4.399 4.320 0.001 0.000 0.207 13 K C -0.221 176.399 176.600 0.032 0.000 1.035 13 K CA -0.112 56.155 56.287 -0.033 0.000 1.113 13 K CB -0.014 32.480 32.500 -0.010 0.000 0.846 13 K HN 0.715 nan 8.250 nan 0.000 0.491 14 N N 0.286 118.984 118.700 -0.002 0.000 2.371 14 N HA -0.081 4.660 4.740 0.001 0.000 0.243 14 N C -0.008 175.595 175.510 0.156 0.000 1.287 14 N CA -0.008 53.064 53.050 0.038 0.000 0.911 14 N CB 0.576 38.957 38.487 -0.177 0.000 1.142 14 N HN -0.165 nan 8.380 nan 0.000 0.451 15 D N -1.095 119.439 120.400 0.223 0.000 2.559 15 D HA 0.206 4.847 4.640 0.001 0.000 0.234 15 D C -0.892 175.515 176.300 0.179 0.000 1.226 15 D CA -0.183 53.922 54.000 0.175 0.000 0.830 15 D CB 0.092 40.986 40.800 0.156 0.000 1.028 15 D HN 0.533 nan 8.370 nan 0.000 0.492 16 E N -0.615 119.710 120.200 0.209 0.000 2.259 16 E HA 0.335 4.686 4.350 0.001 0.000 0.257 16 E C 0.828 177.544 176.600 0.194 0.000 0.998 16 E CA -0.492 56.012 56.400 0.174 0.000 0.866 16 E CB 0.849 30.650 29.700 0.167 0.000 1.220 16 E HN -0.038 nan 8.360 nan 0.000 0.415 17 E N -0.461 119.789 120.200 0.084 0.000 2.427 17 E HA 0.041 4.391 4.350 0.001 0.000 0.196 17 E C 0.094 176.544 176.600 -0.251 0.000 1.028 17 E CA 0.417 56.829 56.400 0.021 0.000 0.864 17 E CB -0.055 29.624 29.700 -0.034 0.000 0.813 17 E HN 0.495 nan 8.360 nan 0.000 0.514 18 C N -3.221 115.892 119.300 -0.312 0.000 3.321 18 C HA 0.738 5.198 4.460 0.001 0.000 0.329 18 C C -0.724 174.041 174.990 -0.375 0.000 1.394 18 C CA -1.141 57.464 59.018 -0.688 0.000 1.291 18 C CB 1.222 28.647 27.740 -0.525 0.000 1.606 18 C HN -0.050 nan 8.230 nan 0.000 0.463 19 V N 1.210 120.833 119.914 -0.486 0.000 2.735 19 V HA 0.775 4.895 4.120 0.001 0.000 0.310 19 V C -0.712 175.206 176.094 -0.294 0.000 1.061 19 V CA -0.365 61.755 62.300 -0.301 0.000 0.913 19 V CB 2.146 33.742 31.823 -0.379 0.000 1.005 19 V HN 0.979 nan 8.190 nan 0.000 0.428 20 V N 5.716 125.534 119.914 -0.161 0.000 2.383 20 V HA 0.412 4.533 4.120 0.001 0.000 0.275 20 V C 0.137 176.159 176.094 -0.120 0.000 1.036 20 V CA -0.562 61.651 62.300 -0.144 0.000 0.889 20 V CB 1.476 33.269 31.823 -0.050 0.000 0.985 20 V HN 0.919 nan 8.190 nan 0.000 0.459 21 N N 3.770 122.360 118.700 -0.182 0.000 2.479 21 N HA 0.421 5.162 4.740 0.001 0.000 0.285 21 N C 0.033 175.524 175.510 -0.031 0.000 1.075 21 N CA -0.320 52.681 53.050 -0.081 0.000 0.967 21 N CB 1.705 40.106 38.487 -0.144 0.000 1.137 21 N HN 0.781 nan 8.380 nan 0.000 0.472 22 A N 2.622 125.446 122.820 0.007 0.000 2.990 22 A HA 0.576 4.897 4.320 0.001 0.000 0.282 22 A C 0.428 178.001 177.584 -0.018 0.000 1.688 22 A CA -0.463 51.557 52.037 -0.028 0.000 1.391 22 A CB -1.187 17.782 19.000 -0.050 0.000 1.112 22 A HN 0.786 nan 8.150 nan 0.000 0.588 23 A N 2.554 125.396 122.820 0.036 0.000 2.272 23 A HA 0.605 4.926 4.320 0.001 0.000 0.275 23 A C 0.374 178.024 177.584 0.109 0.000 1.096 23 A CA -0.282 51.817 52.037 0.104 0.000 0.822 23 A CB 0.200 19.276 19.000 0.128 0.000 1.088 23 A HN 0.953 nan 8.150 nan 0.000 0.495 24 N N -0.985 117.798 118.700 0.139 0.000 2.432 24 N HA 0.587 5.328 4.740 0.001 0.000 0.292 24 N C -2.727 172.851 175.510 0.113 0.000 1.193 24 N CA -1.740 51.425 53.050 0.193 0.000 0.878 24 N CB 0.953 39.563 38.487 0.206 0.000 1.252 24 N HN 0.106 nan 8.380 nan 0.000 0.520 25 P HA -0.046 nan 4.420 nan 0.000 0.218 25 P C 0.471 177.786 177.300 0.025 0.000 1.149 25 P CA 1.037 64.165 63.100 0.046 0.000 0.817 25 P CB 0.261 31.984 31.700 0.039 0.000 0.785 26 R N -1.495 119.025 120.500 0.034 0.000 2.427 26 R HA 0.335 4.676 4.340 0.001 0.000 0.262 26 R C 1.061 177.374 176.300 0.021 0.000 0.943 26 R CA 0.307 56.419 56.100 0.019 0.000 1.081 26 R CB -1.017 29.294 30.300 0.019 0.000 1.166 26 R HN 0.156 nan 8.270 nan 0.000 0.534 27 G N 1.620 110.436 108.800 0.027 0.000 2.225 27 G HA2 -0.261 3.700 3.960 0.001 0.000 0.264 27 G HA3 -0.261 3.700 3.960 0.001 0.000 0.264 27 G C -0.005 175.003 174.900 0.181 0.000 1.060 27 G CA 0.103 45.224 45.100 0.035 0.000 0.833 27 G HN 0.215 nan 8.290 nan 0.000 0.498 28 L N -1.195 120.106 121.223 0.129 0.000 2.416 28 L HA 0.374 4.715 4.340 0.001 0.000 0.262 28 L C -0.580 176.266 176.870 -0.040 0.000 1.093 28 L CA -2.363 52.490 54.840 0.021 0.000 0.801 28 L CB 0.849 42.896 42.059 -0.021 0.000 1.191 28 L HN -0.133 nan 8.230 nan 0.000 0.459 29 P HA -0.142 nan 4.420 nan 0.000 0.216 29 P C 0.796 177.963 177.300 -0.223 0.000 1.150 29 P CA 1.449 64.123 63.100 -0.710 0.000 0.843 29 P CB 0.099 31.173 31.700 -1.044 0.000 0.787 30 G N -0.803 107.920 108.800 -0.128 0.000 2.569 30 G HA2 -0.192 3.769 3.960 0.001 0.000 0.259 30 G HA3 -0.192 3.769 3.960 0.001 0.000 0.259 30 G C -0.727 174.149 174.900 -0.040 0.000 1.263 30 G CA 0.181 45.258 45.100 -0.038 0.000 0.928 30 G HN 0.230 nan 8.290 nan 0.000 0.572 31 D N -0.298 120.085 120.400 -0.027 0.000 2.531 31 D HA 0.666 5.307 4.640 0.001 0.000 0.244 31 D C 1.024 177.308 176.300 -0.027 0.000 1.090 31 D CA 1.468 55.453 54.000 -0.026 0.000 0.989 31 D CB 0.979 41.766 40.800 -0.022 0.000 1.433 31 D HN 1.783 nan 8.370 nan 0.000 0.492 32 G N -0.449 108.340 108.800 -0.018 0.000 2.611 32 G HA2 -0.342 3.619 3.960 0.001 0.000 0.301 32 G HA3 -0.342 3.619 3.960 0.001 0.000 0.301 32 G C 1.258 176.163 174.900 0.009 0.000 1.233 32 G CA 0.456 45.547 45.100 -0.016 0.000 0.993 32 G HN 0.507 nan 8.290 nan 0.000 0.553 33 V N 0.374 120.296 119.914 0.013 0.000 2.282 33 V HA -0.300 3.820 4.120 0.001 0.000 0.249 33 V C 3.153 179.309 176.094 0.103 0.000 1.057 33 V CA 3.101 65.433 62.300 0.053 0.000 1.032 33 V CB -1.215 30.638 31.823 0.050 0.000 0.645 33 V HN 1.040 nan 8.190 nan 0.000 0.447 34 C N 0.200 119.554 119.300 0.091 0.000 2.413 34 C HA -0.211 4.250 4.460 0.001 0.000 0.276 34 C C 2.916 178.040 174.990 0.224 0.000 1.248 34 C CA 1.918 61.052 59.018 0.195 0.000 1.742 34 C CB -0.815 27.005 27.740 0.133 0.000 2.017 34 C HN 0.604 nan 8.230 nan 0.000 0.481 35 K N 1.326 121.789 120.400 0.104 0.000 2.057 35 K HA 0.007 4.328 4.320 0.001 0.000 0.207 35 K C 2.036 178.699 176.600 0.106 0.000 1.049 35 K CA 2.086 58.419 56.287 0.077 0.000 0.931 35 K CB -0.667 31.845 32.500 0.019 0.000 0.714 35 K HN 0.493 nan 8.250 nan 0.000 0.440 36 A N 0.020 122.892 122.820 0.087 0.000 1.933 36 A HA -0.092 4.229 4.320 0.001 0.000 0.218 36 A C 2.308 179.944 177.584 0.087 0.000 1.175 36 A CA 1.803 53.871 52.037 0.051 0.000 0.628 36 A CB -0.707 18.315 19.000 0.036 0.000 0.814 36 A HN 0.129 nan 8.150 nan 0.000 0.444 37 V N -1.543 118.525 119.914 0.257 0.000 2.358 37 V HA -0.258 3.863 4.120 0.001 0.000 0.246 37 V C 2.335 178.742 176.094 0.520 0.000 1.047 37 V CA 2.002 64.606 62.300 0.507 0.000 1.035 37 V CB -1.021 31.149 31.823 0.579 0.000 0.658 37 V HN 0.704 nan 8.190 nan 0.000 0.452 38 Y N 1.375 121.795 120.300 0.200 0.000 2.165 38 Y HA -0.265 4.285 4.550 0.001 0.000 0.286 38 Y C 2.647 178.465 175.900 -0.136 0.000 1.155 38 Y CA 2.295 60.236 58.100 -0.266 0.000 1.164 38 Y CB -0.214 37.836 38.460 -0.683 0.000 0.978 38 Y HN 0.159 nan 8.280 nan 0.000 0.513 39 K N 0.112 120.439 120.400 -0.120 0.000 2.057 39 K HA -0.256 4.065 4.320 0.001 0.000 0.207 39 K C 2.154 178.573 176.600 -0.301 0.000 1.049 39 K CA 1.899 58.060 56.287 -0.210 0.000 0.931 39 K CB -0.165 32.267 32.500 -0.114 0.000 0.714 39 K HN 0.153 nan 8.250 nan 0.000 0.440 40 K N -0.313 119.870 120.400 -0.362 0.000 2.137 40 K HA -0.066 4.255 4.320 0.001 0.000 0.202 40 K C 0.174 176.369 176.600 -0.675 0.000 1.052 40 K CA 0.919 56.782 56.287 -0.707 0.000 0.961 40 K CB 0.270 31.983 32.500 -1.312 0.000 0.741 40 K HN 0.229 nan 8.250 nan 0.000 0.452 41 W N 1.448 122.745 121.300 -0.006 0.000 1.506 41 W HA 0.280 4.941 4.660 0.001 0.000 0.296 41 W C -2.121 174.459 176.519 0.102 0.000 0.847 41 W CA -1.761 55.622 57.345 0.063 0.000 2.203 41 W CB 0.917 30.468 29.460 0.153 0.000 2.219 41 W HN 0.029 nan 8.180 nan 0.000 0.464 42 P HA -0.222 nan 4.420 nan 0.000 0.218 42 P C 1.452 178.849 177.300 0.161 0.000 1.149 42 P CA 1.980 64.933 63.100 -0.245 0.000 0.817 42 P CB 0.220 31.578 31.700 -0.571 0.000 0.785 43 E N 0.917 121.218 120.200 0.169 0.000 2.265 43 E HA -0.123 4.228 4.350 0.001 0.000 0.196 43 E C 1.748 178.498 176.600 0.251 0.000 0.996 43 E CA 1.451 57.961 56.400 0.184 0.000 0.832 43 E CB -1.261 28.517 29.700 0.131 0.000 0.756 43 E HN 0.377 nan 8.360 nan 0.000 0.491 44 S N -0.045 115.866 115.700 0.352 0.000 2.603 44 S HA -0.000 4.470 4.470 0.001 0.000 0.229 44 S C 1.276 176.030 174.600 0.256 0.000 0.972 44 S CA -0.072 58.308 58.200 0.300 0.000 0.935 44 S CB -0.712 62.645 63.200 0.261 0.000 0.769 44 S HN 0.214 nan 8.310 nan 0.000 0.536 45 F N 1.163 121.230 119.950 0.196 0.000 2.660 45 F HA 0.406 4.933 4.527 0.001 0.000 0.302 45 F C 1.221 177.047 175.800 0.043 0.000 1.103 45 F CA -0.477 57.579 58.000 0.092 0.000 1.340 45 F CB 0.309 39.458 39.000 0.248 0.000 1.048 45 F HN -0.024 nan 8.300 nan 0.000 0.551 46 K N 1.990 122.500 120.400 0.184 0.000 2.363 46 K HA -0.020 4.301 4.320 0.001 0.000 0.289 46 K C 0.176 176.798 176.600 0.037 0.000 1.063 46 K CA 0.328 56.679 56.287 0.107 0.000 0.967 46 K CB -0.187 32.369 32.500 0.094 0.000 0.987 46 K HN 0.220 nan 8.250 nan 0.000 0.473 47 N N 1.695 120.409 118.700 0.024 0.000 2.727 47 N HA -0.184 4.557 4.740 0.001 0.000 0.249 47 N C 0.258 175.730 175.510 -0.064 0.000 1.048 47 N CA 1.295 54.338 53.050 -0.011 0.000 0.714 47 N CB -1.228 37.257 38.487 -0.002 0.000 0.959 47 N HN 0.652 nan 8.380 nan 0.000 0.544 48 S N -2.051 113.566 115.700 -0.138 0.000 2.575 48 S HA 0.365 4.835 4.470 0.001 0.000 0.215 48 S C 0.945 175.403 174.600 -0.238 0.000 0.966 48 S CA 0.152 58.165 58.200 -0.311 0.000 0.911 48 S CB 0.455 63.150 63.200 -0.842 0.000 0.780 48 S HN 0.567 nan 8.310 nan 0.000 0.514 49 A N 1.339 124.088 122.820 -0.118 0.000 2.565 49 A HA 0.489 4.809 4.320 0.001 0.000 0.237 49 A C 0.379 177.930 177.584 -0.054 0.000 1.053 49 A CA 0.415 52.412 52.037 -0.066 0.000 0.755 49 A CB -0.128 18.855 19.000 -0.029 0.000 0.980 49 A HN 0.407 nan 8.150 nan 0.000 0.506 50 T N 3.255 117.786 114.554 -0.037 0.000 2.942 50 T HA 0.588 4.939 4.350 0.001 0.000 0.327 50 T C -3.106 171.587 174.700 -0.013 0.000 1.360 50 T CA -0.928 61.157 62.100 -0.025 0.000 1.055 50 T CB 1.515 70.366 68.868 -0.028 0.000 1.261 50 T HN 0.382 nan 8.240 nan 0.000 0.485 51 P HA 0.292 nan 4.420 nan 0.000 0.274 51 P C -0.411 176.879 177.300 -0.018 0.000 1.231 51 P CA -0.465 62.631 63.100 -0.007 0.000 0.790 51 P CB 0.377 32.073 31.700 -0.007 0.000 0.951 52 V N 2.041 121.945 119.914 -0.018 0.000 2.790 52 V HA 0.076 4.196 4.120 0.001 0.000 0.304 52 V C 1.732 177.772 176.094 -0.089 0.000 1.142 52 V CA 2.248 64.506 62.300 -0.069 0.000 1.282 52 V CB -0.858 30.915 31.823 -0.084 0.000 0.877 52 V HN 1.059 nan 8.190 nan 0.000 0.504 53 G N 3.149 111.872 108.800 -0.128 0.000 2.143 53 G HA2 -0.203 3.758 3.960 0.001 0.000 0.249 53 G HA3 -0.203 3.758 3.960 0.001 0.000 0.249 53 G C 0.218 175.076 174.900 -0.071 0.000 0.981 53 G CA 0.594 45.625 45.100 -0.115 0.000 0.665 53 G HN 1.444 nan 8.290 nan 0.000 0.528 54 T N -2.903 111.616 114.554 -0.059 0.000 2.887 54 T HA 0.947 5.298 4.350 0.001 0.000 0.292 54 T C -0.339 174.337 174.700 -0.040 0.000 1.087 54 T CA 0.263 62.339 62.100 -0.040 0.000 1.009 54 T CB 2.414 71.266 68.868 -0.027 0.000 1.203 54 T HN 1.857 nan 8.240 nan 0.000 0.518 55 A N 0.928 123.730 122.820 -0.031 0.000 2.414 55 A HA 0.824 5.145 4.320 0.001 0.000 0.306 55 A C -0.771 176.801 177.584 -0.019 0.000 1.054 55 A CA -0.944 51.076 52.037 -0.028 0.000 0.724 55 A CB 1.650 20.626 19.000 -0.041 0.000 1.267 55 A HN 1.007 nan 8.150 nan 0.000 0.418 56 K N 1.116 121.515 120.400 -0.003 0.000 2.471 56 K HA 0.582 4.903 4.320 0.001 0.000 0.252 56 K C -1.176 175.437 176.600 0.021 0.000 0.938 56 K CA -0.210 56.078 56.287 0.000 0.000 0.796 56 K CB 1.762 34.257 32.500 -0.008 0.000 1.161 56 K HN 0.633 nan 8.250 nan 0.000 0.425 57 T N 2.831 117.376 114.554 -0.015 0.000 2.799 57 T HA 0.408 4.759 4.350 0.001 0.000 0.286 57 T C -0.885 173.809 174.700 -0.011 0.000 0.973 57 T CA -0.530 61.543 62.100 -0.045 0.000 1.035 57 T CB 1.147 69.961 68.868 -0.090 0.000 0.932 57 T HN 0.265 nan 8.240 nan 0.000 0.469 58 V N 4.807 124.727 119.914 0.010 0.000 2.656 58 V HA 0.447 4.568 4.120 0.001 0.000 0.307 58 V C -0.207 175.876 176.094 -0.019 0.000 1.051 58 V CA -1.124 61.188 62.300 0.020 0.000 0.893 58 V CB 2.008 33.872 31.823 0.069 0.000 0.999 58 V HN 0.792 nan 8.190 nan 0.000 0.426 59 M N 3.047 122.641 119.600 -0.010 0.000 2.235 59 M HA 0.284 4.765 4.480 0.001 0.000 0.351 59 M C -0.069 176.264 176.300 0.055 0.000 1.178 59 M CA -0.097 55.196 55.300 -0.012 0.000 1.143 59 M CB 0.569 33.167 32.600 -0.004 0.000 1.530 59 M HN 0.766 nan 8.290 nan 0.000 0.461 60 C N 3.935 123.288 119.300 0.088 0.000 2.258 60 C HA 0.633 5.094 4.460 0.001 0.000 0.321 60 C C 1.205 176.300 174.990 0.176 0.000 1.168 60 C CA 0.877 60.005 59.018 0.182 0.000 1.531 60 C CB -1.277 26.660 27.740 0.328 0.000 2.095 60 C HN 1.140 nan 8.230 nan 0.000 0.449 61 G N 5.422 114.296 108.800 0.123 0.000 2.602 61 G HA2 -0.331 3.629 3.960 0.001 0.000 0.310 61 G HA3 -0.331 3.629 3.960 0.001 0.000 0.310 61 G C 0.918 175.866 174.900 0.081 0.000 1.183 61 G CA 1.313 46.472 45.100 0.099 0.000 0.979 61 G HN 1.671 nan 8.290 nan 0.000 0.545 62 T N -2.658 111.952 114.554 0.093 0.000 3.092 62 T HA 0.465 4.815 4.350 0.001 0.000 0.258 62 T C 0.421 175.159 174.700 0.064 0.000 1.031 62 T CA 0.822 62.958 62.100 0.060 0.000 0.925 62 T CB 0.238 69.135 68.868 0.048 0.000 1.036 62 T HN 0.914 nan 8.240 nan 0.000 0.544 63 Y N 3.642 123.922 120.300 -0.033 0.000 2.383 63 Y HA 0.482 5.033 4.550 0.001 0.000 0.344 63 Y C -2.847 172.935 175.900 -0.197 0.000 0.986 63 Y CA -2.971 55.069 58.100 -0.099 0.000 1.175 63 Y CB 1.188 39.610 38.460 -0.063 0.000 1.152 63 Y HN 0.051 nan 8.280 nan 0.000 0.511 64 P HA 0.152 nan 4.420 nan 0.000 0.281 64 P C -1.254 175.651 177.300 -0.659 0.000 1.252 64 P CA -0.106 62.693 63.100 -0.501 0.000 0.778 64 P CB 1.249 32.708 31.700 -0.401 0.000 0.895 65 V N 5.730 125.355 119.914 -0.482 0.000 2.357 65 V HA 0.317 4.438 4.120 0.001 0.000 0.284 65 V C 0.398 176.167 176.094 -0.541 0.000 1.018 65 V CA -0.437 61.510 62.300 -0.588 0.000 0.841 65 V CB 1.061 32.531 31.823 -0.589 0.000 0.991 65 V HN 0.417 nan 8.190 nan 0.000 0.437 66 I N 5.226 125.513 120.570 -0.471 0.000 2.287 66 I HA 0.285 4.456 4.170 0.001 0.000 0.290 66 I C 0.154 176.066 176.117 -0.340 0.000 1.069 66 I CA -0.338 60.775 61.300 -0.311 0.000 1.237 66 I CB 0.185 38.061 38.000 -0.207 0.000 1.418 66 I HN 0.563 nan 8.210 nan 0.000 0.481 67 H N 6.235 125.201 119.070 -0.174 0.000 2.934 67 H HA 0.411 4.967 4.556 0.001 0.000 0.273 67 H C -0.012 175.245 175.328 -0.119 0.000 1.121 67 H CA -0.283 55.664 56.048 -0.169 0.000 1.451 67 H CB 0.928 30.559 29.762 -0.218 0.000 1.469 67 H HN 0.634 nan 8.280 nan 0.000 0.476 68 A N 4.264 127.066 122.820 -0.031 0.000 2.287 68 A HA 0.406 4.727 4.320 0.001 0.000 0.317 68 A C -0.075 177.484 177.584 -0.042 0.000 1.220 68 A CA -0.697 51.303 52.037 -0.061 0.000 0.835 68 A CB 0.832 19.758 19.000 -0.124 0.000 1.180 68 A HN 0.462 nan 8.150 nan 0.000 0.500 69 V N 3.658 123.553 119.914 -0.032 0.000 2.288 69 V HA 0.478 4.599 4.120 0.001 0.000 0.266 69 V C 1.081 177.150 176.094 -0.041 0.000 1.048 69 V CA -0.025 62.282 62.300 0.011 0.000 0.842 69 V CB 0.615 32.452 31.823 0.023 0.000 1.064 69 V HN 1.042 nan 8.190 nan 0.000 0.472 70 G N 6.135 114.934 108.800 -0.002 0.000 2.537 70 G HA2 0.541 4.502 3.960 0.001 0.000 0.273 70 G HA3 0.541 4.502 3.960 0.001 0.000 0.273 70 G C -2.527 172.278 174.900 -0.158 0.000 1.189 70 G CA -1.210 43.843 45.100 -0.080 0.000 0.881 70 G HN 0.512 nan 8.290 nan 0.000 0.535 71 P HA 0.057 nan 4.420 nan 0.000 0.275 71 P C -0.697 176.182 177.300 -0.701 0.000 1.228 71 P CA -0.583 62.005 63.100 -0.853 0.000 0.786 71 P CB 1.019 31.878 31.700 -1.402 0.000 0.927 72 N N 1.836 120.104 118.700 -0.721 0.000 2.420 72 N HA 0.127 4.867 4.740 0.001 0.000 0.249 72 N C 0.244 175.651 175.510 -0.171 0.000 1.033 72 N CA -0.394 52.304 53.050 -0.587 0.000 0.944 72 N CB -0.422 37.607 38.487 -0.763 0.000 1.113 72 N HN 0.175 nan 8.380 nan 0.000 0.502 73 F N 1.298 121.262 119.950 0.023 0.000 2.699 73 F HA 0.009 4.538 4.527 0.003 0.000 0.298 73 F C 2.204 178.046 175.800 0.071 0.000 1.154 73 F CA 0.297 58.345 58.000 0.080 0.000 1.457 73 F CB 0.167 39.215 39.000 0.080 0.000 1.106 73 F HN 0.467 nan 8.300 nan 0.000 0.585 74 S N -0.051 115.759 115.700 0.182 0.000 2.423 74 S HA -0.120 4.351 4.470 0.001 0.000 0.231 74 S C 1.701 176.336 174.600 0.059 0.000 1.014 74 S CA 1.166 59.434 58.200 0.114 0.000 0.965 74 S CB -0.115 63.136 63.200 0.086 0.000 0.785 74 S HN 0.446 nan 8.310 nan 0.000 0.495 75 N N -0.820 117.897 118.700 0.028 0.000 2.516 75 N HA 0.145 4.886 4.740 0.001 0.000 0.197 75 N C -0.225 175.201 175.510 -0.139 0.000 1.064 75 N CA 0.238 53.248 53.050 -0.067 0.000 0.866 75 N CB -0.042 38.376 38.487 -0.115 0.000 1.255 75 N HN 0.324 nan 8.380 nan 0.000 0.447 76 Y N 2.160 122.373 120.300 -0.146 0.000 2.304 76 Y HA 0.160 4.710 4.550 0.000 0.000 0.327 76 Y C 1.422 177.307 175.900 -0.025 0.000 1.209 76 Y CA -0.784 57.221 58.100 -0.157 0.000 1.299 76 Y CB 0.804 39.045 38.460 -0.366 0.000 1.249 76 Y HN -0.059 nan 8.280 nan 0.000 0.519 77 S N 1.232 117.012 115.700 0.134 0.000 2.589 77 S HA 0.038 4.508 4.470 0.001 0.000 0.265 77 S C 0.944 175.712 174.600 0.279 0.000 1.342 77 S CA -0.741 57.557 58.200 0.164 0.000 1.005 77 S CB 0.876 64.136 63.200 0.100 0.000 0.909 77 S HN 0.712 nan 8.310 nan 0.000 0.555 78 E N 1.034 121.394 120.200 0.267 0.000 2.085 78 E HA -0.132 4.218 4.350 0.001 0.000 0.194 78 E C 2.252 179.016 176.600 0.273 0.000 0.994 78 E CA 1.527 58.112 56.400 0.309 0.000 0.801 78 E CB -0.828 28.967 29.700 0.158 0.000 0.743 78 E HN 0.717 nan 8.360 nan 0.000 0.453 79 S N 0.558 116.363 115.700 0.175 0.000 2.348 79 S HA -0.159 4.312 4.470 0.001 0.000 0.221 79 S C 1.788 176.469 174.600 0.135 0.000 1.033 79 S CA 1.125 59.407 58.200 0.136 0.000 1.010 79 S CB 0.032 63.288 63.200 0.094 0.000 0.891 79 S HN 0.124 nan 8.310 nan 0.000 0.442 80 E N 0.558 120.842 120.200 0.139 0.000 2.106 80 E HA -0.023 4.327 4.350 0.001 0.000 0.192 80 E C 2.287 178.928 176.600 0.069 0.000 0.984 80 E CA 1.047 57.529 56.400 0.137 0.000 0.806 80 E CB -1.090 28.729 29.700 0.198 0.000 0.750 80 E HN 0.648 nan 8.360 nan 0.000 0.458 81 G N 1.376 110.200 108.800 0.039 0.000 2.440 81 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 81 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 81 G C 1.396 176.265 174.900 -0.052 0.000 1.154 81 G CA 1.138 46.013 45.100 -0.375 0.000 0.767 81 G HN 0.264 nan 8.290 nan 0.000 0.552 82 D N 0.042 120.587 120.400 0.243 0.000 2.123 82 D HA -0.120 4.521 4.640 0.001 0.000 0.196 82 D C 2.481 178.786 176.300 0.009 0.000 0.992 82 D CA 1.020 55.151 54.000 0.218 0.000 0.833 82 D CB -0.070 40.882 40.800 0.253 0.000 0.954 82 D HN 0.215 nan 8.370 nan 0.000 0.455 83 R N 0.461 120.966 120.500 0.009 0.000 2.075 83 R HA -0.058 4.283 4.340 0.001 0.000 0.232 83 R C 1.967 178.204 176.300 -0.104 0.000 1.126 83 R CA 1.332 57.417 56.100 -0.024 0.000 0.963 83 R CB -0.218 30.089 30.300 0.011 0.000 0.858 83 R HN 0.143 nan 8.270 nan 0.000 0.435 84 E N 0.186 120.281 120.200 -0.174 0.000 2.150 84 E HA -0.157 4.194 4.350 0.001 0.000 0.193 84 E C 1.856 178.309 176.600 -0.245 0.000 0.985 84 E CA 0.836 57.087 56.400 -0.248 0.000 0.814 84 E CB -0.266 29.157 29.700 -0.463 0.000 0.752 84 E HN 0.252 nan 8.360 nan 0.000 0.466 85 L N 1.124 122.196 121.223 -0.253 0.000 2.056 85 L HA -0.044 4.297 4.340 0.001 0.000 0.207 85 L C 2.232 178.976 176.870 -0.211 0.000 1.078 85 L CA 1.899 56.617 54.840 -0.203 0.000 0.749 85 L CB -0.790 41.224 42.059 -0.076 0.000 0.901 85 L HN 0.016 nan 8.230 nan 0.000 0.433 86 A N -0.344 122.225 122.820 -0.418 0.000 1.908 86 A HA -0.179 4.142 4.320 0.001 0.000 0.218 86 A C 2.459 180.043 177.584 0.001 0.000 1.181 86 A CA 2.105 54.028 52.037 -0.190 0.000 0.627 86 A CB -1.234 17.711 19.000 -0.091 0.000 0.818 86 A HN 0.583 nan 8.150 nan 0.000 0.445 87 A N -0.308 122.483 122.820 -0.049 0.000 1.902 87 A HA 0.182 4.502 4.320 0.001 0.000 0.217 87 A C 2.525 180.096 177.584 -0.022 0.000 1.181 87 A CA 2.105 54.127 52.037 -0.024 0.000 0.623 87 A CB -1.049 17.922 19.000 -0.049 0.000 0.818 87 A HN 1.081 nan 8.150 nan 0.000 0.443 88 A N -1.345 121.430 122.820 -0.074 0.000 1.877 88 A HA -0.136 4.185 4.320 0.001 0.000 0.216 88 A C 2.123 179.668 177.584 -0.064 0.000 1.186 88 A CA 1.591 53.561 52.037 -0.112 0.000 0.620 88 A CB -0.905 17.967 19.000 -0.213 0.000 0.822 88 A HN 0.621 nan 8.150 nan 0.000 0.443 89 Y N -0.844 119.447 120.300 -0.015 0.000 2.293 89 Y HA -0.183 4.367 4.550 0.001 0.000 0.291 89 Y C 2.749 178.665 175.900 0.027 0.000 1.137 89 Y CA 1.525 59.636 58.100 0.020 0.000 1.202 89 Y CB -0.091 38.399 38.460 0.049 0.000 0.990 89 Y HN 0.204 nan 8.280 nan 0.000 0.537 90 R N 0.401 121.008 120.500 0.177 0.000 2.096 90 R HA -0.150 4.191 4.340 0.001 0.000 0.235 90 R C 2.004 178.346 176.300 0.070 0.000 1.127 90 R CA 1.629 57.795 56.100 0.110 0.000 0.968 90 R CB -0.187 30.159 30.300 0.077 0.000 0.861 90 R HN 0.400 nan 8.270 nan 0.000 0.440 91 E N -0.397 119.829 120.200 0.043 0.000 2.152 91 E HA -0.123 4.228 4.350 0.001 0.000 0.192 91 E C 1.924 178.533 176.600 0.015 0.000 0.983 91 E CA 1.133 57.542 56.400 0.015 0.000 0.818 91 E CB 0.084 29.779 29.700 -0.008 0.000 0.758 91 E HN 0.141 nan 8.360 nan 0.000 0.467 92 V N 1.720 121.653 119.914 0.033 0.000 2.287 92 V HA -0.290 3.831 4.120 0.001 0.000 0.248 92 V C 2.445 178.568 176.094 0.048 0.000 1.053 92 V CA 1.953 64.274 62.300 0.036 0.000 1.027 92 V CB -0.741 31.131 31.823 0.083 0.000 0.646 92 V HN 0.282 nan 8.190 nan 0.000 0.447 93 A N -0.287 122.581 122.820 0.080 0.000 1.902 93 A HA -0.282 4.039 4.320 0.001 0.000 0.217 93 A C 2.338 179.940 177.584 0.030 0.000 1.181 93 A CA 2.272 54.347 52.037 0.064 0.000 0.623 93 A CB -0.480 18.569 19.000 0.081 0.000 0.818 93 A HN 0.555 nan 8.150 nan 0.000 0.443 94 K N -0.612 119.802 120.400 0.023 0.000 2.025 94 K HA -0.163 4.158 4.320 0.001 0.000 0.207 94 K C 1.882 178.476 176.600 -0.010 0.000 1.049 94 K CA 1.473 57.764 56.287 0.007 0.000 0.933 94 K CB -0.111 32.393 32.500 0.006 0.000 0.714 94 K HN 0.345 nan 8.250 nan 0.000 0.438 95 E N 0.527 120.717 120.200 -0.016 0.000 2.077 95 E HA -0.148 4.203 4.350 0.001 0.000 0.193 95 E C 2.141 178.711 176.600 -0.049 0.000 0.989 95 E CA 1.035 57.412 56.400 -0.038 0.000 0.800 95 E CB -0.361 29.308 29.700 -0.052 0.000 0.746 95 E HN 0.144 nan 8.360 nan 0.000 0.452 96 V N 1.426 121.317 119.914 -0.039 0.000 2.332 96 V HA -0.275 3.846 4.120 0.001 0.000 0.248 96 V C 2.371 178.441 176.094 -0.040 0.000 1.055 96 V CA 2.247 64.520 62.300 -0.045 0.000 1.038 96 V CB -0.873 30.938 31.823 -0.020 0.000 0.651 96 V HN 0.298 nan 8.190 nan 0.000 0.450 97 T N -0.573 113.966 114.554 -0.025 0.000 2.737 97 T HA -0.222 4.128 4.350 0.001 0.000 0.265 97 T C 2.040 176.722 174.700 -0.030 0.000 1.038 97 T CA 1.724 63.810 62.100 -0.023 0.000 1.144 97 T CB -0.290 68.571 68.868 -0.012 0.000 0.866 97 T HN 0.398 nan 8.240 nan 0.000 0.434 98 R N 0.636 121.117 120.500 -0.031 0.000 2.105 98 R HA -0.029 4.312 4.340 0.001 0.000 0.239 98 R C 2.218 178.492 176.300 -0.043 0.000 1.135 98 R CA 1.224 57.304 56.100 -0.033 0.000 0.967 98 R CB -0.419 29.862 30.300 -0.032 0.000 0.861 98 R HN 0.374 nan 8.270 nan 0.000 0.442 99 L N -0.612 120.577 121.223 -0.056 0.000 2.291 99 L HA 0.083 4.423 4.340 0.001 0.000 0.214 99 L C 1.429 178.261 176.870 -0.064 0.000 1.120 99 L CA 0.780 55.577 54.840 -0.070 0.000 0.799 99 L CB -0.113 41.886 42.059 -0.101 0.000 0.925 99 L HN 0.616 nan 8.230 nan 0.000 0.446 100 G N 0.556 109.323 108.800 -0.054 0.000 2.153 100 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 100 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 100 G C 0.414 175.279 174.900 -0.057 0.000 0.994 100 G CA 0.286 45.357 45.100 -0.049 0.000 0.698 100 G HN 0.275 nan 8.290 nan 0.000 0.521 101 V N -2.357 117.516 119.914 -0.068 0.000 2.963 101 V HA 0.418 4.539 4.120 0.001 0.000 0.306 101 V C 1.349 177.404 176.094 -0.064 0.000 1.077 101 V CA 0.150 62.407 62.300 -0.073 0.000 1.124 101 V CB 1.062 32.828 31.823 -0.095 0.000 0.987 101 V HN 0.144 nan 8.190 nan 0.000 0.487 102 N N 1.438 120.097 118.700 -0.068 0.000 2.416 102 N HA 0.039 4.780 4.740 0.001 0.000 0.177 102 N C 0.534 176.009 175.510 -0.060 0.000 1.036 102 N CA 1.040 54.039 53.050 -0.084 0.000 0.901 102 N CB 0.300 38.717 38.487 -0.117 0.000 0.976 102 N HN 1.009 nan 8.380 nan 0.000 0.444 103 S N -1.208 114.470 115.700 -0.036 0.000 2.565 103 S HA 0.587 5.058 4.470 0.001 0.000 0.269 103 S C -1.094 173.505 174.600 -0.001 0.000 1.153 103 S CA -0.838 57.361 58.200 -0.001 0.000 0.835 103 S CB 2.548 65.764 63.200 0.028 0.000 1.122 103 S HN -0.135 nan 8.310 nan 0.000 0.462 104 V N 0.298 120.233 119.914 0.035 0.000 2.851 104 V HA 0.837 4.958 4.120 0.001 0.000 0.307 104 V C -0.774 175.391 176.094 0.118 0.000 1.129 104 V CA -0.175 62.144 62.300 0.031 0.000 0.932 104 V CB 1.693 33.520 31.823 0.006 0.000 1.024 104 V HN 1.763 nan 8.190 nan 0.000 0.426 105 A N 7.572 130.464 122.820 0.120 0.000 2.274 105 A HA 0.883 5.204 4.320 0.001 0.000 0.309 105 A C -0.650 177.033 177.584 0.166 0.000 1.226 105 A CA -0.462 51.711 52.037 0.226 0.000 0.853 105 A CB 0.335 19.374 19.000 0.064 0.000 1.146 105 A HN 0.849 nan 8.150 nan 0.000 0.518 106 I N 4.452 125.190 120.570 0.280 0.000 2.533 106 I HA 0.401 4.572 4.170 0.001 0.000 0.290 106 I C -2.465 173.811 176.117 0.264 0.000 1.056 106 I CA -2.114 59.318 61.300 0.220 0.000 1.057 106 I CB 2.935 41.074 38.000 0.232 0.000 1.240 106 I HN 0.483 nan 8.210 nan 0.000 0.423 107 P HA 0.355 nan 4.420 nan 0.000 0.283 107 P C -0.975 176.457 177.300 0.219 0.000 1.278 107 P CA -0.696 62.530 63.100 0.210 0.000 0.834 107 P CB 1.340 33.127 31.700 0.146 0.000 1.150 108 L N 1.525 122.892 121.223 0.240 0.000 2.342 108 L HA 0.237 4.578 4.340 0.001 0.000 0.285 108 L C 0.738 177.752 176.870 0.239 0.000 1.095 108 L CA -0.523 54.484 54.840 0.279 0.000 0.843 108 L CB -0.445 41.784 42.059 0.284 0.000 1.201 108 L HN 0.220 nan 8.230 nan 0.000 0.445 109 L N 3.434 124.769 121.223 0.186 0.000 2.483 109 L HA 0.003 4.343 4.340 0.001 0.000 0.276 109 L C 1.335 178.313 176.870 0.180 0.000 1.213 109 L CA 0.120 54.985 54.840 0.042 0.000 0.843 109 L CB 0.531 42.406 42.059 -0.307 0.000 1.107 109 L HN 0.796 nan 8.230 nan 0.000 0.487 110 S N -0.709 115.120 115.700 0.214 0.000 3.476 110 S HA -0.190 4.281 4.470 0.001 0.000 0.309 110 S C 0.993 175.800 174.600 0.346 0.000 1.222 110 S CA 1.170 59.592 58.200 0.370 0.000 0.922 110 S CB -1.316 62.168 63.200 0.473 0.000 1.023 110 S HN 1.010 nan 8.310 nan 0.000 0.591 111 T N -2.809 111.909 114.554 0.274 0.000 3.040 111 T HA 0.481 4.832 4.350 0.001 0.000 0.250 111 T C 1.265 176.078 174.700 0.189 0.000 1.058 111 T CA 0.656 62.934 62.100 0.297 0.000 0.988 111 T CB 0.575 69.721 68.868 0.462 0.000 0.993 111 T HN 0.546 nan 8.240 nan 0.000 0.519 112 G N 1.063 109.940 108.800 0.129 0.000 3.387 112 G HA2 0.308 4.269 3.960 0.001 0.000 0.195 112 G HA3 0.308 4.269 3.960 0.001 0.000 0.195 112 G C 1.041 175.986 174.900 0.075 0.000 1.853 112 G CA 0.272 45.397 45.100 0.042 0.000 0.879 112 G HN 0.178 nan 8.290 nan 0.000 0.651 113 V N -0.215 119.722 119.914 0.037 0.000 3.026 113 V HA -0.025 4.096 4.120 0.001 0.000 0.265 113 V C 1.519 177.798 176.094 0.308 0.000 1.121 113 V CA 1.291 63.653 62.300 0.103 0.000 1.142 113 V CB -0.693 31.151 31.823 0.035 0.000 0.730 113 V HN 0.464 nan 8.190 nan 0.000 0.503 114 Y N 0.115 120.480 120.300 0.108 0.000 2.457 114 Y HA 0.250 4.800 4.550 0.001 0.000 0.263 114 Y C 2.505 178.556 175.900 0.250 0.000 1.164 114 Y CA 0.183 58.371 58.100 0.147 0.000 1.274 114 Y CB -0.499 38.031 38.460 0.117 0.000 1.097 114 Y HN 0.536 nan 8.280 nan 0.000 0.523 115 S N -1.340 114.569 115.700 0.349 0.000 2.515 115 S HA 0.074 4.545 4.470 0.001 0.000 0.231 115 S C 1.955 176.694 174.600 0.232 0.000 0.987 115 S CA 0.651 59.017 58.200 0.277 0.000 0.936 115 S CB -0.555 62.758 63.200 0.187 0.000 0.766 115 S HN 0.531 nan 8.310 nan 0.000 0.528 116 G N 0.967 109.913 108.800 0.242 0.000 2.203 116 G HA2 0.033 3.994 3.960 0.001 0.000 0.263 116 G HA3 0.033 3.994 3.960 0.001 0.000 0.263 116 G C 1.080 176.051 174.900 0.120 0.000 1.012 116 G CA 0.429 45.642 45.100 0.189 0.000 0.749 116 G HN 1.867 nan 8.290 nan 0.000 0.512 117 G N -1.275 107.590 108.800 0.108 0.000 2.148 117 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 117 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 117 G C 0.235 175.174 174.900 0.065 0.000 0.981 117 G CA 1.524 46.670 45.100 0.077 0.000 0.670 117 G HN 1.337 nan 8.290 nan 0.000 0.528 118 K N 0.355 120.792 120.400 0.062 0.000 2.156 118 K HA 0.459 4.780 4.320 0.001 0.000 0.250 118 K C -0.928 175.716 176.600 0.075 0.000 0.955 118 K CA -0.877 55.432 56.287 0.037 0.000 0.855 118 K CB 0.972 33.457 32.500 -0.025 0.000 1.101 118 K HN -0.008 nan 8.250 nan 0.000 0.434 119 D N 2.941 123.394 120.400 0.089 0.000 2.336 119 D HA 0.082 4.723 4.640 0.001 0.000 0.249 119 D C -0.295 176.046 176.300 0.068 0.000 1.213 119 D CA 0.182 54.285 54.000 0.172 0.000 0.870 119 D CB 0.628 41.527 40.800 0.165 0.000 1.076 119 D HN 0.502 nan 8.370 nan 0.000 0.483 120 R N 3.687 124.253 120.500 0.109 0.000 2.613 120 R HA 0.152 4.493 4.340 0.001 0.000 0.361 120 R C 1.650 177.886 176.300 -0.106 0.000 1.072 120 R CA -0.320 55.770 56.100 -0.016 0.000 1.089 120 R CB 0.465 30.759 30.300 -0.011 0.000 1.343 120 R HN 0.455 nan 8.270 nan 0.000 0.571 121 L N 0.399 121.403 121.223 -0.366 0.000 1.971 121 L HA -0.222 4.119 4.340 0.001 0.000 0.215 121 L C 1.612 178.239 176.870 -0.405 0.000 1.072 121 L CA 1.832 56.236 54.840 -0.728 0.000 0.758 121 L CB -0.217 40.996 42.059 -1.410 0.000 0.889 121 L HN 0.157 nan 8.230 nan 0.000 0.433 122 T N -0.825 113.536 114.554 -0.321 0.000 2.708 122 T HA -0.288 4.062 4.350 0.001 0.000 0.266 122 T C 1.703 176.290 174.700 -0.189 0.000 1.037 122 T CA 1.769 63.728 62.100 -0.235 0.000 1.146 122 T CB -0.217 68.543 68.868 -0.180 0.000 0.865 122 T HN 0.465 nan 8.240 nan 0.000 0.435 123 Q N 0.471 120.188 119.800 -0.138 0.000 2.061 123 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 123 Q C 2.513 178.522 176.000 0.015 0.000 0.984 123 Q CA 1.875 57.638 55.803 -0.067 0.000 0.846 123 Q CB -0.313 28.411 28.738 -0.022 0.000 0.902 123 Q HN 0.443 nan 8.270 nan 0.000 0.421 124 S N -0.349 115.371 115.700 0.034 0.000 2.387 124 S HA -0.103 4.368 4.470 0.001 0.000 0.226 124 S C 1.828 176.372 174.600 -0.093 0.000 1.026 124 S CA 0.842 59.135 58.200 0.156 0.000 0.972 124 S CB -0.246 63.081 63.200 0.212 0.000 0.814 124 S HN 0.445 nan 8.310 nan 0.000 0.477 125 L N 2.632 123.701 121.223 -0.257 0.000 2.056 125 L HA 0.018 4.358 4.340 0.001 0.000 0.207 125 L C 1.882 178.359 176.870 -0.656 0.000 1.078 125 L CA 1.749 56.265 54.840 -0.540 0.000 0.749 125 L CB -1.001 40.734 42.059 -0.541 0.000 0.901 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 N N -0.863 117.606 118.700 -0.384 0.000 2.104 126 N HA -0.204 4.537 4.740 0.001 0.000 0.190 126 N C 1.870 177.192 175.510 -0.313 0.000 1.024 126 N CA 1.489 54.369 53.050 -0.283 0.000 0.853 126 N CB -0.466 37.862 38.487 -0.265 0.000 1.008 126 N HN 0.499 nan 8.380 nan 0.000 0.424 127 H N 0.560 119.483 119.070 -0.244 0.000 2.389 127 H HA -0.006 4.551 4.556 0.001 0.000 0.299 127 H C 2.221 177.185 175.328 -0.606 0.000 1.081 127 H CA 0.491 56.386 56.048 -0.254 0.000 1.345 127 H CB -0.325 29.415 29.762 -0.036 0.000 1.393 127 H HN 0.191 nan 8.280 nan 0.000 0.520 128 L N 0.002 120.647 121.223 -0.963 0.000 2.017 128 L HA -0.196 4.145 4.340 0.001 0.000 0.208 128 L C 2.113 178.790 176.870 -0.322 0.000 1.073 128 L CA 1.224 55.437 54.840 -1.045 0.000 0.745 128 L CB -0.307 41.208 42.059 -0.906 0.000 0.894 128 L HN -0.019 nan 8.230 nan 0.000 0.432 129 F N 0.167 119.950 119.950 -0.278 0.000 2.102 129 F HA -0.198 4.329 4.527 0.000 0.000 0.298 129 F C 2.668 178.432 175.800 -0.060 0.000 1.105 129 F CA 1.637 59.534 58.000 -0.171 0.000 1.239 129 F CB -1.616 37.232 39.000 -0.253 0.000 0.991 129 F HN 0.070 nan 8.300 nan 0.000 0.474 130 T N 0.019 114.636 114.554 0.105 0.000 2.699 130 T HA -0.218 4.133 4.350 0.001 0.000 0.268 130 T C 2.229 176.987 174.700 0.097 0.000 1.036 130 T CA 1.593 63.741 62.100 0.081 0.000 1.147 130 T CB -0.610 68.292 68.868 0.057 0.000 0.862 130 T HN 0.290 nan 8.240 nan 0.000 0.446 131 A N 0.966 123.841 122.820 0.091 0.000 1.903 131 A HA 0.122 4.443 4.320 0.001 0.000 0.213 131 A C 2.152 179.813 177.584 0.127 0.000 1.185 131 A CA 0.915 53.021 52.037 0.114 0.000 0.628 131 A CB -0.274 18.817 19.000 0.151 0.000 0.830 131 A HN 0.299 nan 8.150 nan 0.000 0.446 132 M N 0.013 119.715 119.600 0.171 0.000 2.514 132 M HA 0.030 4.510 4.480 0.001 0.000 0.258 132 M C 0.813 177.233 176.300 0.200 0.000 1.119 132 M CA 0.600 56.022 55.300 0.203 0.000 1.111 132 M CB -1.187 31.595 32.600 0.305 0.000 1.390 132 M HN 0.261 nan 8.290 nan 0.000 0.475 133 D N 0.930 121.472 120.400 0.237 0.000 2.182 133 D HA -0.097 4.544 4.640 0.001 0.000 0.201 133 D C 1.815 178.161 176.300 0.076 0.000 0.986 133 D CA 1.548 55.655 54.000 0.179 0.000 0.847 133 D CB -0.002 40.877 40.800 0.133 0.000 0.942 133 D HN 0.402 nan 8.370 nan 0.000 0.467 134 S N -0.725 115.013 115.700 0.064 0.000 2.593 134 S HA 0.021 4.491 4.470 0.001 0.000 0.217 134 S C 0.961 175.572 174.600 0.019 0.000 0.966 134 S CA -0.100 58.120 58.200 0.033 0.000 0.914 134 S CB -0.407 62.812 63.200 0.033 0.000 0.776 134 S HN 0.233 nan 8.310 nan 0.000 0.523 135 T N 0.317 114.882 114.554 0.018 0.000 2.918 135 T HA 0.460 4.811 4.350 0.001 0.000 0.283 135 T C 0.107 174.791 174.700 -0.028 0.000 1.001 135 T CA -0.283 61.816 62.100 -0.002 0.000 1.041 135 T CB 1.387 70.258 68.868 0.005 0.000 1.028 135 T HN 0.203 nan 8.240 nan 0.000 0.511 136 D N -0.199 120.186 120.400 -0.025 0.000 2.395 136 D HA 0.295 4.936 4.640 0.001 0.000 0.213 136 D C 0.703 176.996 176.300 -0.012 0.000 1.110 136 D CA -0.481 53.506 54.000 -0.022 0.000 0.835 136 D CB -0.380 40.414 40.800 -0.009 0.000 0.965 136 D HN 0.766 nan 8.370 nan 0.000 0.505 137 A N 0.356 123.156 122.820 -0.033 0.000 2.371 137 A HA 0.314 4.634 4.320 0.001 0.000 0.257 137 A C -0.068 177.491 177.584 -0.042 0.000 1.089 137 A CA -0.504 51.516 52.037 -0.029 0.000 0.794 137 A CB 0.314 19.296 19.000 -0.030 0.000 1.029 137 A HN 0.024 nan 8.150 nan 0.000 0.488 138 D N 1.130 121.532 120.400 0.003 0.000 2.417 138 D HA 0.329 4.970 4.640 0.001 0.000 0.250 138 D C -0.382 175.915 176.300 -0.004 0.000 1.166 138 D CA 0.507 54.511 54.000 0.008 0.000 0.881 138 D CB 1.034 41.880 40.800 0.076 0.000 1.164 138 D HN 0.118 nan 8.370 nan 0.000 0.467 139 V N 3.373 123.261 119.914 -0.043 0.000 2.398 139 V HA 0.277 4.398 4.120 0.001 0.000 0.286 139 V C 0.158 176.346 176.094 0.157 0.000 1.026 139 V CA -0.731 61.608 62.300 0.065 0.000 0.868 139 V CB 1.934 33.803 31.823 0.077 0.000 0.982 139 V HN 0.224 nan 8.190 nan 0.000 0.443 140 V N 6.772 126.797 119.914 0.185 0.000 2.378 140 V HA 0.487 4.608 4.120 0.001 0.000 0.288 140 V C -0.125 176.084 176.094 0.190 0.000 1.016 140 V CA -0.429 61.964 62.300 0.154 0.000 0.840 140 V CB 1.601 33.515 31.823 0.151 0.000 0.994 140 V HN 0.672 nan 8.190 nan 0.000 0.431 141 I N 5.159 125.787 120.570 0.096 0.000 2.365 141 I HA 0.390 4.561 4.170 0.001 0.000 0.291 141 I C -0.767 175.351 176.117 0.003 0.000 1.004 141 I CA -0.329 61.051 61.300 0.134 0.000 1.311 141 I CB 0.834 38.892 38.000 0.096 0.000 1.401 141 I HN 0.484 nan 8.210 nan 0.000 0.491 142 Y N 5.351 125.725 120.300 0.125 0.000 2.341 142 Y HA 0.516 5.067 4.550 0.001 0.000 0.337 142 Y C 0.378 176.354 175.900 0.128 0.000 1.014 142 Y CA -0.541 57.630 58.100 0.118 0.000 1.111 142 Y CB 1.597 40.126 38.460 0.114 0.000 1.194 142 Y HN 0.703 nan 8.280 nan 0.000 0.462 143 C N 1.575 121.001 119.300 0.211 0.000 3.213 143 C HA 0.656 5.117 4.460 0.001 0.000 0.319 143 C C 0.454 175.518 174.990 0.124 0.000 1.386 143 C CA -0.937 58.193 59.018 0.188 0.000 1.494 143 C CB 2.400 30.287 27.740 0.245 0.000 1.905 143 C HN 0.865 nan 8.230 nan 0.000 0.456 144 R N 0.295 120.825 120.500 0.050 0.000 2.419 144 R HA 0.316 4.657 4.340 0.001 0.000 0.235 144 R C -0.263 176.027 176.300 -0.017 0.000 0.899 144 R CA 0.182 56.291 56.100 0.014 0.000 1.048 144 R CB -0.162 30.126 30.300 -0.019 0.000 1.182 144 R HN 0.909 nan 8.270 nan 0.000 0.544 145 D N 0.929 121.308 120.400 -0.035 0.000 2.192 145 D HA 0.155 4.795 4.640 0.001 0.000 0.246 145 D C 0.270 176.609 176.300 0.065 0.000 1.042 145 D CA -0.207 53.763 54.000 -0.049 0.000 0.847 145 D CB 1.921 42.570 40.800 -0.251 0.000 1.186 145 D HN -0.162 nan 8.370 nan 0.000 0.461 146 K N 2.179 122.613 120.400 0.055 0.000 2.097 146 K HA -0.158 4.163 4.320 0.001 0.000 0.205 146 K C 1.463 178.131 176.600 0.114 0.000 1.050 146 K CA 0.914 57.246 56.287 0.075 0.000 0.938 146 K CB 0.213 32.742 32.500 0.049 0.000 0.718 146 K HN 0.320 nan 8.250 nan 0.000 0.442 147 E N 0.365 120.653 120.200 0.147 0.000 2.106 147 E HA -0.161 4.189 4.350 0.001 0.000 0.192 147 E C 1.477 178.235 176.600 0.263 0.000 0.984 147 E CA 1.178 57.687 56.400 0.182 0.000 0.806 147 E CB -0.114 29.703 29.700 0.195 0.000 0.750 147 E HN 0.266 nan 8.360 nan 0.000 0.458 148 W N 1.530 122.833 121.300 0.006 0.000 2.358 148 W HA -0.019 4.642 4.660 0.001 0.000 0.303 148 W C 2.316 178.836 176.519 0.001 0.000 1.208 148 W CA 1.381 58.728 57.345 0.003 0.000 1.274 148 W CB -0.881 28.585 29.460 0.009 0.000 1.138 148 W HN 0.271 nan 8.180 nan 0.000 0.515 149 E N 0.767 121.105 120.200 0.231 0.000 2.049 149 E HA -0.346 4.005 4.350 0.001 0.000 0.198 149 E C 2.118 178.760 176.600 0.070 0.000 1.007 149 E CA 2.151 58.623 56.400 0.119 0.000 0.809 149 E CB -0.203 29.550 29.700 0.088 0.000 0.749 149 E HN 0.189 nan 8.360 nan 0.000 0.450 150 K N 0.723 121.164 120.400 0.068 0.000 2.009 150 K HA -0.204 4.116 4.320 0.001 0.000 0.210 150 K C 2.128 178.736 176.600 0.013 0.000 1.049 150 K CA 2.004 58.313 56.287 0.038 0.000 0.929 150 K CB -0.001 32.522 32.500 0.039 0.000 0.714 150 K HN -0.031 nan 8.250 nan 0.000 0.440 151 K N 0.285 120.683 120.400 -0.003 0.000 2.032 151 K HA -0.138 4.183 4.320 0.001 0.000 0.209 151 K C 2.132 178.692 176.600 -0.066 0.000 1.048 151 K CA 2.018 58.269 56.287 -0.061 0.000 0.927 151 K CB -0.254 32.161 32.500 -0.141 0.000 0.712 151 K HN 0.198 nan 8.250 nan 0.000 0.441 152 I N 1.105 121.640 120.570 -0.059 0.000 2.179 152 I HA -0.325 3.845 4.170 0.001 0.000 0.242 152 I C 2.589 178.710 176.117 0.007 0.000 1.088 152 I CA 1.530 62.802 61.300 -0.046 0.000 1.357 152 I CB -0.512 37.471 38.000 -0.030 0.000 1.051 152 I HN 0.223 nan 8.210 nan 0.000 0.409 153 S N 0.597 116.307 115.700 0.016 0.000 2.370 153 S HA -0.233 4.238 4.470 0.001 0.000 0.226 153 S C 1.804 176.414 174.600 0.017 0.000 1.033 153 S CA 1.359 59.574 58.200 0.025 0.000 1.011 153 S CB -0.691 62.523 63.200 0.023 0.000 0.852 153 S HN 0.500 nan 8.310 nan 0.000 0.457 154 E N 1.942 122.144 120.200 0.004 0.000 2.085 154 E HA -0.089 4.262 4.350 0.001 0.000 0.194 154 E C 2.445 179.041 176.600 -0.006 0.000 0.994 154 E CA 1.143 57.540 56.400 -0.005 0.000 0.801 154 E CB -0.453 29.239 29.700 -0.014 0.000 0.743 154 E HN 0.725 nan 8.360 nan 0.000 0.453 155 A N 1.020 123.845 122.820 0.008 0.000 1.930 155 A HA -0.137 4.184 4.320 0.001 0.000 0.217 155 A C 2.163 179.763 177.584 0.025 0.000 1.175 155 A CA 0.910 52.968 52.037 0.036 0.000 0.627 155 A CB -0.491 18.559 19.000 0.083 0.000 0.815 155 A HN 0.120 nan 8.150 nan 0.000 0.443 156 I N -0.364 120.242 120.570 0.060 0.000 2.142 156 I HA -0.279 3.892 4.170 0.001 0.000 0.240 156 I C 2.619 178.705 176.117 -0.052 0.000 1.078 156 I CA 1.270 62.563 61.300 -0.011 0.000 1.343 156 I CB -0.339 37.711 38.000 0.084 0.000 1.046 156 I HN 0.289 nan 8.210 nan 0.000 0.405 157 Q N 0.543 120.332 119.800 -0.017 0.000 2.119 157 Q HA -0.167 4.173 4.340 0.001 0.000 0.201 157 Q C 2.203 178.177 176.000 -0.043 0.000 0.972 157 Q CA 1.656 57.446 55.803 -0.022 0.000 0.847 157 Q CB -0.646 28.088 28.738 -0.008 0.000 0.903 157 Q HN 0.677 nan 8.270 nan 0.000 0.433 158 M N 0.296 119.866 119.600 -0.050 0.000 2.358 158 M HA -0.041 4.440 4.480 0.001 0.000 0.264 158 M C 0.729 176.982 176.300 -0.079 0.000 1.064 158 M CA 0.916 56.182 55.300 -0.056 0.000 1.093 158 M CB -0.330 32.240 32.600 -0.049 0.000 1.401 158 M HN -0.063 nan 8.290 nan 0.000 0.440 159 R N 0.000 120.429 120.500 -0.119 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 159 R CB 0.000 30.139 30.300 -0.268 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535