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 1gqo_1_R DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.071 177.300 -0.381 0.000 1.155 1 P CA 0.000 62.942 63.100 -0.263 0.000 0.800 1 P CB 0.000 31.521 31.700 -0.298 0.000 0.726 2 H N -0.326 118.447 119.070 -0.495 0.000 2.646 2 H HA 0.614 5.170 4.556 -0.000 0.000 0.328 2 H C -0.987 174.151 175.328 -0.317 0.000 0.998 2 H CA -0.544 55.307 56.048 -0.328 0.000 1.225 2 H CB 0.814 30.568 29.762 -0.013 0.000 1.457 2 H HN 0.144 nan 8.280 nan 0.000 0.505 3 F N 4.158 124.257 119.950 0.249 0.000 2.492 3 F HA 0.283 4.810 4.527 -0.000 0.000 0.327 3 F C -0.398 175.172 175.800 -0.383 0.000 1.079 3 F CA -1.121 56.855 58.000 -0.040 0.000 0.967 3 F CB 1.818 40.806 39.000 -0.019 0.000 1.169 3 F HN 0.248 nan 8.300 nan 0.000 0.472 4 L N 4.737 125.716 121.223 -0.406 0.000 2.272 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 4 L C -1.011 175.671 176.870 -0.314 0.000 1.032 4 L CA -0.707 53.722 54.840 -0.686 0.000 0.810 4 L CB 0.818 42.309 42.059 -0.947 0.000 1.205 4 L HN 0.492 nan 8.230 nan 0.000 0.422 5 I N 7.073 127.450 120.570 -0.322 0.000 2.310 5 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 5 I C -0.020 176.074 176.117 -0.038 0.000 1.073 5 I CA -0.216 60.972 61.300 -0.187 0.000 1.216 5 I CB 1.041 38.815 38.000 -0.377 0.000 1.415 5 I HN 0.502 nan 8.210 nan 0.000 0.480 6 L N 7.175 128.411 121.223 0.023 0.000 2.287 6 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 6 L C -0.414 176.500 176.870 0.074 0.000 1.022 6 L CA -0.269 54.619 54.840 0.080 0.000 0.814 6 L CB 0.862 42.961 42.059 0.067 0.000 1.217 6 L HN 0.524 nan 8.230 nan 0.000 0.420 7 N N 3.030 121.759 118.700 0.047 0.000 2.314 7 N HA 0.414 5.154 4.740 -0.000 0.000 0.294 7 N C -0.105 175.380 175.510 -0.041 0.000 1.029 7 N CA -0.311 52.753 53.050 0.023 0.000 0.845 7 N CB 2.458 40.966 38.487 0.035 0.000 1.321 7 N HN 0.696 nan 8.380 nan 0.000 0.481 8 G N 1.224 110.007 108.800 -0.029 0.000 2.525 8 G HA2 0.386 4.346 3.960 -0.000 0.000 0.287 8 G HA3 0.386 4.346 3.960 -0.000 0.000 0.287 8 G C -2.550 172.327 174.900 -0.038 0.000 1.350 8 G CA -1.006 44.072 45.100 -0.036 0.000 1.039 8 G HN 0.268 nan 8.290 nan 0.000 0.513 9 P HA 0.019 nan 4.420 nan 0.000 0.266 9 P C -0.050 177.239 177.300 -0.019 0.000 1.195 9 P CA 0.200 63.283 63.100 -0.028 0.000 0.768 9 P CB 0.506 32.195 31.700 -0.019 0.000 0.838 10 N N -0.224 118.455 118.700 -0.035 0.000 2.929 10 N HA -0.163 4.577 4.740 -0.000 0.000 0.234 10 N C 1.005 176.474 175.510 -0.068 0.000 0.908 10 N CA 1.167 54.188 53.050 -0.049 0.000 0.993 10 N CB -2.029 36.438 38.487 -0.034 0.000 1.075 10 N HN 0.213 nan 8.380 nan 0.000 0.603 11 V N 2.330 122.216 119.914 -0.047 0.000 2.626 11 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 11 V C 2.264 178.323 176.094 -0.057 0.000 1.067 11 V CA 2.061 64.338 62.300 -0.038 0.000 1.081 11 V CB -0.463 31.361 31.823 0.003 0.000 0.686 11 V HN 0.541 nan 8.190 nan 0.000 0.468 12 N N 1.097 119.756 118.700 -0.068 0.000 2.364 12 N HA -0.217 4.523 4.740 -0.000 0.000 0.183 12 N C 1.562 177.025 175.510 -0.079 0.000 1.022 12 N CA 1.098 54.103 53.050 -0.074 0.000 0.883 12 N CB -0.416 38.027 38.487 -0.073 0.000 0.965 12 N HN 0.366 nan 8.380 nan 0.000 0.438 13 R N -0.131 120.311 120.500 -0.096 0.000 2.310 13 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 13 R C 0.139 176.351 176.300 -0.147 0.000 0.933 13 R CA -0.621 55.413 56.100 -0.110 0.000 1.054 13 R CB -0.536 29.693 30.300 -0.119 0.000 0.985 13 R HN 0.194 nan 8.270 nan 0.000 0.489 14 L N 0.730 121.863 121.223 -0.150 0.000 2.529 14 L HA 0.037 4.377 4.340 -0.000 0.000 0.287 14 L C 1.496 178.317 176.870 -0.081 0.000 1.241 14 L CA 1.688 56.438 54.840 -0.150 0.000 0.857 14 L CB -0.056 41.962 42.059 -0.069 0.000 1.113 14 L HN 0.650 nan 8.230 nan 0.000 0.504 15 G N 2.078 110.852 108.800 -0.043 0.000 2.179 15 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 15 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 15 G C 0.985 175.882 174.900 -0.004 0.000 0.977 15 G CA 0.604 45.704 45.100 -0.000 0.000 0.641 15 G HN 0.622 nan 8.290 nan 0.000 0.533 16 S N -0.061 115.620 115.700 -0.032 0.000 2.558 16 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 16 S C 0.847 175.451 174.600 0.008 0.000 0.975 16 S CA 1.144 59.330 58.200 -0.023 0.000 0.912 16 S CB 0.113 63.281 63.200 -0.053 0.000 0.776 16 S HN 1.191 nan 8.310 nan 0.000 0.526 17 R N -1.575 118.952 120.500 0.046 0.000 2.829 17 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 17 R C -1.154 175.297 176.300 0.252 0.000 1.013 17 R CA -0.273 55.894 56.100 0.112 0.000 0.848 17 R CB -0.403 29.960 30.300 0.104 0.000 1.291 17 R HN -0.089 nan 8.270 nan 0.000 0.496 18 E N -0.531 119.792 120.200 0.204 0.000 2.216 18 E HA -0.130 4.220 4.350 -0.000 0.000 0.162 18 E C -2.154 174.554 176.600 0.179 0.000 1.642 18 E CA 1.093 57.593 56.400 0.166 0.000 0.599 18 E CB -1.655 28.133 29.700 0.145 0.000 1.045 18 E HN 0.548 nan 8.360 nan 0.000 0.308 19 P HA -0.048 nan 4.420 nan 0.000 0.229 19 P C 1.000 178.321 177.300 0.036 0.000 1.160 19 P CA 1.288 64.444 63.100 0.093 0.000 0.777 19 P CB 0.387 32.124 31.700 0.062 0.000 0.814 20 E N -0.816 119.378 120.200 -0.011 0.000 2.158 20 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 20 E C 1.811 178.343 176.600 -0.115 0.000 0.982 20 E CA 0.689 57.060 56.400 -0.049 0.000 0.823 20 E CB -1.520 28.153 29.700 -0.045 0.000 0.766 20 E HN 0.045 nan 8.360 nan 0.000 0.468 21 V N -0.256 119.522 119.914 -0.227 0.000 2.379 21 V HA -0.034 4.085 4.120 -0.000 0.000 0.243 21 V C 1.639 177.447 176.094 -0.476 0.000 1.035 21 V CA 1.351 63.377 62.300 -0.456 0.000 1.035 21 V CB -0.372 30.988 31.823 -0.771 0.000 0.673 21 V HN 0.189 nan 8.190 nan 0.000 0.457 22 F N -0.073 119.878 119.950 0.003 0.000 2.582 22 F HA 0.528 5.055 4.527 -0.000 0.000 0.290 22 F C 1.456 177.264 175.800 0.013 0.000 1.115 22 F CA 0.827 58.833 58.000 0.010 0.000 1.445 22 F CB 0.150 39.159 39.000 0.015 0.000 1.126 22 F HN 0.327 nan 8.300 nan 0.000 0.574 23 G N 0.162 109.055 108.800 0.155 0.000 2.483 23 G HA2 0.127 4.087 3.960 -0.000 0.000 0.521 23 G HA3 0.127 4.087 3.960 -0.000 0.000 0.521 23 G C 0.256 175.215 174.900 0.099 0.000 1.278 23 G CA -0.298 44.860 45.100 0.097 0.000 0.965 23 G HN 0.329 nan 8.290 nan 0.000 0.504 24 R N -0.728 119.810 120.500 0.065 0.000 2.446 24 R HA 0.441 4.781 4.340 -0.000 0.000 0.254 24 R C 1.059 177.379 176.300 0.034 0.000 0.918 24 R CA 1.441 57.570 56.100 0.049 0.000 1.069 24 R CB -0.288 30.033 30.300 0.034 0.000 1.194 24 R HN 0.885 nan 8.270 nan 0.000 0.534 25 Q N 2.513 122.333 119.800 0.033 0.000 2.286 25 Q HA 0.134 4.474 4.340 -0.000 0.000 0.265 25 Q C 0.031 176.032 176.000 0.001 0.000 1.080 25 Q CA 0.433 56.244 55.803 0.013 0.000 0.906 25 Q CB 0.391 29.140 28.738 0.017 0.000 1.227 25 Q HN 0.592 nan 8.270 nan 0.000 0.409 26 T N -0.942 113.601 114.554 -0.018 0.000 2.649 26 T HA -0.051 4.299 4.350 -0.000 0.000 0.337 26 T C 1.228 175.896 174.700 -0.054 0.000 1.070 26 T CA -0.500 61.579 62.100 -0.036 0.000 1.052 26 T CB 0.560 69.402 68.868 -0.045 0.000 0.994 26 T HN 0.499 nan 8.240 nan 0.000 0.544 27 L N 0.709 121.889 121.223 -0.071 0.000 2.201 27 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 27 L C 2.790 179.567 176.870 -0.156 0.000 1.105 27 L CA 1.899 56.677 54.840 -0.104 0.000 0.775 27 L CB -1.197 40.802 42.059 -0.100 0.000 0.913 27 L HN 0.965 nan 8.230 nan 0.000 0.440 28 T N -0.963 113.511 114.554 -0.133 0.000 2.777 28 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 28 T C 1.456 176.067 174.700 -0.147 0.000 1.040 28 T CA 1.404 63.412 62.100 -0.154 0.000 1.141 28 T CB -0.278 68.522 68.868 -0.113 0.000 0.868 28 T HN 0.326 nan 8.240 nan 0.000 0.444 29 D N 1.035 121.374 120.400 -0.102 0.000 2.092 29 D HA -0.045 4.595 4.640 -0.000 0.000 0.193 29 D C 2.058 178.298 176.300 -0.099 0.000 0.994 29 D CA 0.857 54.809 54.000 -0.080 0.000 0.828 29 D CB -0.433 40.340 40.800 -0.046 0.000 0.963 29 D HN 0.339 nan 8.370 nan 0.000 0.450 30 I N 0.860 121.363 120.570 -0.112 0.000 2.163 30 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 30 I C 2.461 178.461 176.117 -0.194 0.000 1.085 30 I CA 1.238 62.464 61.300 -0.124 0.000 1.347 30 I CB -0.226 37.677 38.000 -0.161 0.000 1.044 30 I HN 0.059 nan 8.210 nan 0.000 0.408 31 E N 0.435 120.428 120.200 -0.345 0.000 2.085 31 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 31 E C 2.079 178.459 176.600 -0.366 0.000 0.994 31 E CA 1.908 57.915 56.400 -0.654 0.000 0.801 31 E CB 0.010 29.125 29.700 -0.974 0.000 0.743 31 E HN 0.377 nan 8.360 nan 0.000 0.453 32 T N 1.134 115.553 114.554 -0.225 0.000 2.746 32 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 32 T C 1.114 175.791 174.700 -0.038 0.000 1.039 32 T CA 1.481 63.514 62.100 -0.112 0.000 1.142 32 T CB -0.308 68.509 68.868 -0.084 0.000 0.866 32 T HN 0.270 nan 8.240 nan 0.000 0.444 33 D N 1.059 121.442 120.400 -0.028 0.000 2.178 33 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 33 D C 2.082 178.431 176.300 0.081 0.000 0.974 33 D CA 0.581 54.595 54.000 0.023 0.000 0.841 33 D CB -0.371 40.439 40.800 0.016 0.000 0.953 33 D HN 0.328 nan 8.370 nan 0.000 0.478 34 L N -0.022 121.260 121.223 0.099 0.000 2.141 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 34 L C 2.977 180.021 176.870 0.290 0.000 1.094 34 L CA 1.101 56.083 54.840 0.237 0.000 0.763 34 L CB -0.662 41.601 42.059 0.341 0.000 0.908 34 L HN 0.061 nan 8.230 nan 0.000 0.437 35 F N -0.160 119.925 119.950 0.225 0.000 2.146 35 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 35 F C 2.458 178.332 175.800 0.123 0.000 1.096 35 F CA 1.882 59.993 58.000 0.186 0.000 1.275 35 F CB -0.990 38.091 39.000 0.136 0.000 1.008 35 F HN 0.185 nan 8.300 nan 0.000 0.480 36 Q N -1.062 118.804 119.800 0.111 0.000 2.084 36 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 36 Q C 2.166 178.240 176.000 0.124 0.000 0.978 36 Q CA 1.917 57.771 55.803 0.086 0.000 0.844 36 Q CB -0.628 28.157 28.738 0.078 0.000 0.898 36 Q HN 0.748 nan 8.270 nan 0.000 0.426 37 F N 1.363 121.339 119.950 0.043 0.000 2.134 37 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 37 F C 2.126 177.952 175.800 0.044 0.000 1.097 37 F CA 1.267 59.295 58.000 0.048 0.000 1.264 37 F CB -0.489 38.552 39.000 0.068 0.000 1.001 37 F HN 0.011 nan 8.300 nan 0.000 0.479 38 A N 0.184 123.019 122.820 0.025 0.000 1.865 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 38 A C 2.061 179.556 177.584 -0.148 0.000 1.191 38 A CA 2.008 53.996 52.037 -0.081 0.000 0.623 38 A CB -1.432 17.604 19.000 0.060 0.000 0.826 38 A HN 0.373 nan 8.150 nan 0.000 0.444 39 E N -0.822 119.316 120.200 -0.102 0.000 2.219 39 E HA 0.040 4.390 4.350 -0.000 0.000 0.198 39 E C 1.081 177.512 176.600 -0.282 0.000 0.998 39 E CA 0.686 56.989 56.400 -0.163 0.000 0.818 39 E CB -0.664 28.976 29.700 -0.100 0.000 0.741 39 E HN 0.822 nan 8.360 nan 0.000 0.477 40 A N -2.139 120.524 122.820 -0.263 0.000 2.247 40 A HA 0.709 5.029 4.320 -0.000 0.000 0.313 40 A C 1.791 179.219 177.584 -0.260 0.000 1.109 40 A CA 0.188 52.050 52.037 -0.290 0.000 0.890 40 A CB 0.890 19.798 19.000 -0.153 0.000 1.239 40 A HN 1.290 nan 8.150 nan 0.000 0.506 41 L N -2.252 118.914 121.223 -0.095 0.000 4.977 41 L HA -0.284 4.056 4.340 -0.000 0.000 0.398 41 L C 0.966 177.870 176.870 0.057 0.000 0.818 41 L CA 3.117 57.924 54.840 -0.055 0.000 2.090 41 L CB -3.329 38.572 42.059 -0.263 0.000 1.320 41 L HN 2.020 nan 8.230 nan 0.000 0.615 42 H N -1.118 117.878 119.070 -0.123 0.000 2.677 42 H HA 0.026 4.581 4.556 -0.000 0.000 0.321 42 H C 0.286 175.541 175.328 -0.120 0.000 1.171 42 H CA 1.530 57.515 56.048 -0.105 0.000 1.139 42 H CB -1.438 28.275 29.762 -0.082 0.000 1.515 42 H HN 1.864 nan 8.280 nan 0.000 0.423 43 I N -1.925 118.603 120.570 -0.071 0.000 2.648 43 I HA 0.514 4.684 4.170 -0.000 0.000 0.304 43 I C -0.132 175.920 176.117 -0.109 0.000 1.009 43 I CA -1.057 60.179 61.300 -0.106 0.000 1.114 43 I CB 1.909 39.858 38.000 -0.085 0.000 1.293 43 I HN 0.110 nan 8.210 nan 0.000 0.449 44 Q N 5.295 124.996 119.800 -0.164 0.000 2.306 44 Q HA 0.712 5.052 4.340 -0.000 0.000 0.265 44 Q C -1.340 174.664 176.000 0.006 0.000 1.022 44 Q CA -0.838 54.861 55.803 -0.172 0.000 0.853 44 Q CB 2.915 31.362 28.738 -0.484 0.000 1.327 44 Q HN 0.607 nan 8.270 nan 0.000 0.449 45 L N 0.787 122.047 121.223 0.061 0.000 2.354 45 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 45 L C -0.581 176.328 176.870 0.065 0.000 1.005 45 L CA -0.745 54.117 54.840 0.036 0.000 0.819 45 L CB 2.474 44.447 42.059 -0.144 0.000 1.311 45 L HN 0.601 nan 8.230 nan 0.000 0.423 46 T N 1.354 115.855 114.554 -0.088 0.000 2.861 46 T HA 0.629 4.979 4.350 -0.000 0.000 0.287 46 T C -0.922 173.599 174.700 -0.299 0.000 1.003 46 T CA -0.372 61.718 62.100 -0.016 0.000 0.977 46 T CB 1.161 70.088 68.868 0.099 0.000 0.996 46 T HN 0.094 nan 8.240 nan 0.000 0.448 47 F N 2.584 122.574 119.950 0.066 0.000 2.469 47 F HA 0.772 5.299 4.527 -0.000 0.000 0.332 47 F C -0.420 175.473 175.800 0.155 0.000 1.103 47 F CA -1.242 56.791 58.000 0.055 0.000 0.979 47 F CB 1.458 40.462 39.000 0.007 0.000 1.137 47 F HN 0.492 nan 8.300 nan 0.000 0.463 48 F N 3.667 123.690 119.950 0.122 0.000 2.605 48 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 48 F C -1.454 174.382 175.800 0.060 0.000 1.159 48 F CA -0.437 57.606 58.000 0.072 0.000 0.999 48 F CB 1.438 40.454 39.000 0.028 0.000 1.258 48 F HN 0.416 nan 8.300 nan 0.000 0.464 49 Q N 4.342 123.726 119.800 -0.693 0.000 2.365 49 Q HA 0.681 5.021 4.340 -0.000 0.000 0.269 49 Q C -1.737 173.793 176.000 -0.783 0.000 1.061 49 Q CA -0.315 55.160 55.803 -0.546 0.000 0.816 49 Q CB 2.301 30.885 28.738 -0.255 0.000 1.325 49 Q HN 0.832 nan 8.270 nan 0.000 0.446 50 S N 2.518 117.943 115.700 -0.458 0.000 2.547 50 S HA 0.397 4.867 4.470 -0.000 0.000 0.270 50 S C -0.475 174.087 174.600 -0.063 0.000 1.150 50 S CA -0.505 57.547 58.200 -0.247 0.000 0.850 50 S CB 0.984 64.088 63.200 -0.159 0.000 1.118 50 S HN 0.701 nan 8.310 nan 0.000 0.461 51 N N 1.346 120.066 118.700 0.034 0.000 2.412 51 N HA 0.105 4.845 4.740 -0.000 0.000 0.184 51 N C -0.404 175.061 175.510 -0.076 0.000 1.101 51 N CA 0.452 53.488 53.050 -0.023 0.000 0.881 51 N CB -0.035 38.413 38.487 -0.065 0.000 0.969 51 N HN 0.598 nan 8.380 nan 0.000 0.459 52 H N 0.611 119.674 119.070 -0.011 0.000 2.517 52 H HA 0.081 4.637 4.556 -0.000 0.000 0.317 52 H C 0.854 176.186 175.328 0.006 0.000 1.080 52 H CA -0.210 55.843 56.048 0.008 0.000 1.301 52 H CB 2.143 31.921 29.762 0.027 0.000 1.425 52 H HN 0.199 nan 8.280 nan 0.000 0.471 53 E N 3.353 123.595 120.200 0.072 0.000 2.070 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 53 E C 2.051 178.676 176.600 0.041 0.000 1.004 53 E CA 1.301 57.712 56.400 0.020 0.000 0.805 53 E CB -0.163 29.524 29.700 -0.020 0.000 0.744 53 E HN 0.928 nan 8.360 nan 0.000 0.451 54 G N 0.673 109.516 108.800 0.073 0.000 2.442 54 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 54 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 54 G C 1.198 176.124 174.900 0.043 0.000 1.141 54 G CA 1.073 46.202 45.100 0.048 0.000 0.763 54 G HN 0.263 nan 8.290 nan 0.000 0.554 55 D N 0.431 120.895 120.400 0.107 0.000 2.117 55 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 55 D C 2.706 179.104 176.300 0.162 0.000 0.987 55 D CA 0.426 54.516 54.000 0.150 0.000 0.829 55 D CB -0.244 40.717 40.800 0.268 0.000 0.961 55 D HN 0.286 nan 8.370 nan 0.000 0.460 56 L N 0.350 121.659 121.223 0.144 0.000 2.046 56 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 56 L C 2.517 179.381 176.870 -0.011 0.000 1.077 56 L CA 0.741 55.645 54.840 0.105 0.000 0.747 56 L CB -0.445 41.648 42.059 0.056 0.000 0.896 56 L HN 0.045 nan 8.230 nan 0.000 0.432 57 I N 0.123 120.648 120.570 -0.075 0.000 2.179 57 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 57 I C 2.231 178.105 176.117 -0.404 0.000 1.088 57 I CA 1.315 62.473 61.300 -0.236 0.000 1.357 57 I CB -0.406 37.470 38.000 -0.206 0.000 1.051 57 I HN 0.267 nan 8.210 nan 0.000 0.409 58 D N 1.069 121.336 120.400 -0.221 0.000 2.123 58 D HA -0.165 4.474 4.640 -0.000 0.000 0.196 58 D C 2.240 178.473 176.300 -0.112 0.000 0.992 58 D CA 1.653 55.557 54.000 -0.161 0.000 0.833 58 D CB -0.187 40.569 40.800 -0.072 0.000 0.954 58 D HN 0.377 nan 8.370 nan 0.000 0.455 59 A N 0.588 123.349 122.820 -0.098 0.000 1.898 59 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 59 A C 2.384 179.964 177.584 -0.007 0.000 1.181 59 A CA 0.789 52.777 52.037 -0.082 0.000 0.620 59 A CB -0.645 18.309 19.000 -0.076 0.000 0.819 59 A HN 0.166 nan 8.150 nan 0.000 0.442 60 I N -0.939 119.618 120.570 -0.021 0.000 2.142 60 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 60 I C 2.424 178.615 176.117 0.124 0.000 1.078 60 I CA 1.754 63.076 61.300 0.037 0.000 1.343 60 I CB -0.670 37.343 38.000 0.021 0.000 1.046 60 I HN 0.469 nan 8.210 nan 0.000 0.405 61 H N 0.290 119.374 119.070 0.024 0.000 2.319 61 H HA -0.202 4.354 4.556 -0.000 0.000 0.297 61 H C 2.031 177.363 175.328 0.007 0.000 1.097 61 H CA 1.446 57.503 56.048 0.015 0.000 1.285 61 H CB -0.049 29.718 29.762 0.008 0.000 1.368 61 H HN 0.402 nan 8.280 nan 0.000 0.495 62 E N 0.446 120.721 120.200 0.124 0.000 2.347 62 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 62 E C 2.330 178.948 176.600 0.030 0.000 1.008 62 E CA 0.413 56.840 56.400 0.045 0.000 0.852 62 E CB 0.092 29.793 29.700 0.002 0.000 0.783 62 E HN 0.444 nan 8.360 nan 0.000 0.505 63 A N 1.371 124.251 122.820 0.099 0.000 1.908 63 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 63 A C 2.058 179.682 177.584 0.068 0.000 1.181 63 A CA 1.798 53.945 52.037 0.183 0.000 0.627 63 A CB -0.465 18.690 19.000 0.259 0.000 0.818 63 A HN 0.225 nan 8.150 nan 0.000 0.445 64 E N 0.195 120.428 120.200 0.055 0.000 2.187 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 64 E C 1.571 178.159 176.600 -0.019 0.000 1.004 64 E CA 1.814 58.232 56.400 0.030 0.000 0.813 64 E CB -0.167 29.552 29.700 0.031 0.000 0.736 64 E HN 0.749 nan 8.360 nan 0.000 0.468 65 E N -1.092 119.071 120.200 -0.061 0.000 2.474 65 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 65 E C 1.326 177.822 176.600 -0.173 0.000 1.039 65 E CA 0.061 56.407 56.400 -0.091 0.000 0.881 65 E CB 0.384 30.036 29.700 -0.080 0.000 0.970 65 E HN 0.296 nan 8.360 nan 0.000 0.486 66 Q N -0.889 118.731 119.800 -0.300 0.000 2.360 66 Q HA 0.097 4.437 4.340 -0.000 0.000 0.261 66 Q C -0.383 175.206 176.000 -0.684 0.000 0.802 66 Q CA 0.015 55.480 55.803 -0.565 0.000 0.983 66 Q CB 0.713 28.930 28.738 -0.868 0.000 1.211 66 Q HN 0.105 nan 8.270 nan 0.000 0.523 67 Y N -0.466 119.775 120.300 -0.098 0.000 2.621 67 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 67 Y C 0.902 176.805 175.900 0.005 0.000 1.074 67 Y CA -0.584 57.455 58.100 -0.102 0.000 1.149 67 Y CB 1.893 40.275 38.460 -0.131 0.000 1.302 67 Y HN -0.005 nan 8.280 nan 0.000 0.501 68 S N -1.267 114.574 115.700 0.235 0.000 2.559 68 S HA 0.619 5.089 4.470 -0.000 0.000 0.226 68 S C 0.265 175.091 174.600 0.377 0.000 1.000 68 S CA 0.098 58.437 58.200 0.231 0.000 0.948 68 S CB 0.438 63.730 63.200 0.153 0.000 0.870 68 S HN 1.037 nan 8.310 nan 0.000 0.497 69 G N 0.729 109.811 108.800 0.470 0.000 2.489 69 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 69 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 69 G C -1.958 173.054 174.900 0.188 0.000 1.487 69 G CA -0.941 44.336 45.100 0.295 0.000 0.795 69 G HN 0.235 nan 8.290 nan 0.000 0.513 70 I N 0.257 120.853 120.570 0.044 0.000 2.582 70 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 70 I C -0.509 175.582 176.117 -0.044 0.000 1.066 70 I CA -1.244 60.047 61.300 -0.015 0.000 1.053 70 I CB 2.418 40.419 38.000 0.002 0.000 1.241 70 I HN 0.206 nan 8.210 nan 0.000 0.421 71 V N 6.411 126.295 119.914 -0.050 0.000 2.347 71 V HA 0.377 4.497 4.120 -0.000 0.000 0.280 71 V C -0.486 175.609 176.094 0.001 0.000 1.021 71 V CA -0.538 61.747 62.300 -0.025 0.000 0.847 71 V CB 1.603 33.441 31.823 0.026 0.000 0.990 71 V HN 0.413 nan 8.190 nan 0.000 0.444 72 L N 5.363 126.564 121.223 -0.036 0.000 2.343 72 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 72 L C -0.479 176.318 176.870 -0.121 0.000 0.996 72 L CA -0.077 54.739 54.840 -0.041 0.000 0.831 72 L CB 1.659 43.694 42.059 -0.039 0.000 1.232 72 L HN 0.580 nan 8.230 nan 0.000 0.413 73 N N 6.841 125.485 118.700 -0.095 0.000 2.621 73 N HA 0.463 5.203 4.740 -0.000 0.000 0.237 73 N C -2.242 173.197 175.510 -0.118 0.000 0.997 73 N CA -2.130 50.790 53.050 -0.216 0.000 0.918 73 N CB 1.695 40.098 38.487 -0.139 0.000 1.122 73 N HN 0.439 nan 8.380 nan 0.000 0.510 74 P HA 0.169 nan 4.420 nan 0.000 0.249 74 P C 0.673 177.963 177.300 -0.017 0.000 1.229 74 P CA 0.451 63.517 63.100 -0.057 0.000 0.788 74 P CB 0.171 31.829 31.700 -0.070 0.000 1.072 75 G N 0.798 109.622 108.800 0.040 0.000 2.645 75 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 75 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 75 G C 1.010 175.967 174.900 0.095 0.000 1.331 75 G CA -0.057 45.098 45.100 0.093 0.000 0.890 75 G HN 0.273 nan 8.290 nan 0.000 0.572 76 A N -0.758 122.144 122.820 0.138 0.000 2.125 76 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 76 A C 2.606 180.242 177.584 0.088 0.000 1.156 76 A CA 2.013 54.197 52.037 0.246 0.000 0.671 76 A CB -0.379 18.861 19.000 0.399 0.000 0.794 76 A HN 1.079 nan 8.150 nan 0.000 0.459 77 L N -0.479 120.683 121.223 -0.102 0.000 2.263 77 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 77 L C 2.798 179.430 176.870 -0.397 0.000 1.111 77 L CA 1.288 55.875 54.840 -0.421 0.000 0.773 77 L CB -0.561 41.301 42.059 -0.328 0.000 0.906 77 L HN 0.538 nan 8.230 nan 0.000 0.439 78 S N -0.457 115.037 115.700 -0.344 0.000 2.392 78 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 78 S C 1.795 176.164 174.600 -0.385 0.000 1.041 78 S CA 1.413 59.385 58.200 -0.380 0.000 1.026 78 S CB -0.326 62.568 63.200 -0.510 0.000 0.845 78 S HN 0.549 nan 8.310 nan 0.000 0.465 79 H N -1.119 117.983 119.070 0.054 0.000 2.539 79 H HA 0.172 4.728 4.556 -0.000 0.000 0.267 79 H C 1.043 176.450 175.328 0.132 0.000 0.982 79 H CA 1.110 57.232 56.048 0.123 0.000 1.146 79 H CB -0.135 29.787 29.762 0.267 0.000 1.382 79 H HN 0.912 nan 8.280 nan 0.000 0.577 80 Y N -2.813 117.424 120.300 -0.105 0.000 2.730 80 Y HA 0.316 4.866 4.550 -0.000 0.000 0.298 80 Y C 0.533 176.277 175.900 -0.261 0.000 0.948 80 Y CA -0.347 57.644 58.100 -0.182 0.000 1.127 80 Y CB 0.103 38.533 38.460 -0.050 0.000 1.437 80 Y HN -0.079 nan 8.280 nan 0.000 0.589 81 S N 1.720 117.116 115.700 -0.507 0.000 3.517 81 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 81 S C 0.294 174.772 174.600 -0.204 0.000 1.260 81 S CA -0.344 57.640 58.200 -0.361 0.000 0.975 81 S CB -0.853 62.134 63.200 -0.356 0.000 1.540 81 S HN 0.477 nan 8.310 nan 0.000 0.506 82 Y N 2.238 122.531 120.300 -0.012 0.000 2.421 82 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 82 Y C 2.423 178.329 175.900 0.010 0.000 1.136 82 Y CA 0.881 58.989 58.100 0.014 0.000 1.255 82 Y CB -0.190 38.291 38.460 0.036 0.000 0.991 82 Y HN 0.761 nan 8.280 nan 0.000 0.552 83 A N 0.171 123.060 122.820 0.116 0.000 1.930 83 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 83 A C 2.131 179.744 177.584 0.048 0.000 1.175 83 A CA 1.393 53.479 52.037 0.081 0.000 0.627 83 A CB -0.822 18.208 19.000 0.050 0.000 0.815 83 A HN 0.491 nan 8.150 nan 0.000 0.443 84 I N -0.941 119.627 120.570 -0.003 0.000 2.315 84 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 84 I C 2.667 178.794 176.117 0.016 0.000 1.117 84 I CA 1.215 62.505 61.300 -0.017 0.000 1.404 84 I CB -0.274 37.688 38.000 -0.063 0.000 1.071 84 I HN 0.388 nan 8.210 nan 0.000 0.419 85 R N 1.251 121.768 120.500 0.028 0.000 2.097 85 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 85 R C 1.767 178.118 176.300 0.085 0.000 1.135 85 R CA 2.487 58.625 56.100 0.063 0.000 0.934 85 R CB -0.448 29.918 30.300 0.111 0.000 0.846 85 R HN 0.256 nan 8.270 nan 0.000 0.431 86 D N 0.210 120.672 120.400 0.104 0.000 2.182 86 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 86 D C 1.713 178.082 176.300 0.115 0.000 0.986 86 D CA 1.418 55.479 54.000 0.101 0.000 0.847 86 D CB -0.245 40.614 40.800 0.098 0.000 0.942 86 D HN 0.445 nan 8.370 nan 0.000 0.467 87 A N 0.430 123.330 122.820 0.134 0.000 1.858 87 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 87 A C 2.534 180.207 177.584 0.148 0.000 1.190 87 A CA 1.290 53.445 52.037 0.197 0.000 0.617 87 A CB -0.804 18.252 19.000 0.092 0.000 0.827 87 A HN 0.141 nan 8.150 nan 0.000 0.443 88 V N 0.203 120.173 119.914 0.092 0.000 2.287 88 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 88 V C 2.738 178.876 176.094 0.073 0.000 1.053 88 V CA 2.423 64.768 62.300 0.075 0.000 1.027 88 V CB -0.905 30.949 31.823 0.052 0.000 0.646 88 V HN 0.561 nan 8.190 nan 0.000 0.447 89 S N 0.599 116.340 115.700 0.069 0.000 2.442 89 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 89 S C 1.997 176.628 174.600 0.050 0.000 1.007 89 S CA 1.446 59.681 58.200 0.057 0.000 0.965 89 S CB -0.324 62.908 63.200 0.055 0.000 0.773 89 S HN 0.818 nan 8.310 nan 0.000 0.504 90 S N 1.089 116.825 115.700 0.059 0.000 2.603 90 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 90 S C 0.523 175.137 174.600 0.024 0.000 0.967 90 S CA -0.552 57.664 58.200 0.027 0.000 0.920 90 S CB -0.782 62.414 63.200 -0.007 0.000 0.773 90 S HN 0.615 nan 8.310 nan 0.000 0.529 91 I N -1.568 119.033 120.570 0.052 0.000 2.910 91 I HA 0.638 4.808 4.170 -0.000 0.000 0.310 91 I C 0.883 177.029 176.117 0.048 0.000 1.043 91 I CA -0.781 60.550 61.300 0.052 0.000 1.053 91 I CB 1.944 39.991 38.000 0.078 0.000 1.242 91 I HN 0.036 nan 8.210 nan 0.000 0.452 92 S N 3.403 119.130 115.700 0.045 0.000 2.548 92 S HA 0.320 4.790 4.470 -0.000 0.000 0.215 92 S C 0.578 175.213 174.600 0.058 0.000 0.976 92 S CA -0.415 57.812 58.200 0.045 0.000 0.908 92 S CB -0.521 62.700 63.200 0.035 0.000 0.781 92 S HN 0.550 nan 8.310 nan 0.000 0.519 93 L N 2.563 123.829 121.223 0.071 0.000 2.436 93 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 93 L C -2.286 174.635 176.870 0.086 0.000 1.168 93 L CA -2.188 52.706 54.840 0.089 0.000 0.815 93 L CB -0.090 42.036 42.059 0.112 0.000 1.109 93 L HN 0.045 nan 8.230 nan 0.000 0.462 94 P HA 0.169 nan 4.420 nan 0.000 0.276 94 P C -0.876 176.472 177.300 0.081 0.000 1.235 94 P CA -0.150 63.009 63.100 0.098 0.000 0.772 94 P CB 1.189 32.959 31.700 0.116 0.000 0.871 95 V N 4.278 124.232 119.914 0.066 0.000 2.555 95 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 95 V C 0.122 176.220 176.094 0.008 0.000 1.038 95 V CA -0.728 61.592 62.300 0.032 0.000 0.887 95 V CB 2.326 34.165 31.823 0.027 0.000 0.991 95 V HN 0.251 nan 8.190 nan 0.000 0.434 96 V N 3.551 123.449 119.914 -0.025 0.000 2.444 96 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 96 V C -0.080 175.962 176.094 -0.086 0.000 1.022 96 V CA -0.639 61.618 62.300 -0.071 0.000 0.850 96 V CB 1.736 33.501 31.823 -0.096 0.000 0.992 96 V HN 0.965 nan 8.190 nan 0.000 0.426 97 E N 3.498 123.645 120.200 -0.088 0.000 2.259 97 E HA 0.604 4.954 4.350 -0.000 0.000 0.281 97 E C -1.479 175.021 176.600 -0.167 0.000 1.027 97 E CA -0.296 56.040 56.400 -0.107 0.000 0.838 97 E CB 1.660 31.341 29.700 -0.031 0.000 1.066 97 E HN 0.487 nan 8.360 nan 0.000 0.401 98 V N 5.358 125.077 119.914 -0.325 0.000 2.709 98 V HA 0.333 4.453 4.120 -0.000 0.000 0.308 98 V C -0.863 174.819 176.094 -0.686 0.000 1.062 98 V CA -0.783 61.276 62.300 -0.402 0.000 0.901 98 V CB 1.961 33.495 31.823 -0.481 0.000 1.003 98 V HN 0.719 nan 8.190 nan 0.000 0.425 99 H N 4.519 123.474 119.070 -0.191 0.000 2.679 99 H HA 0.424 4.980 4.556 -0.000 0.000 0.360 99 H C -0.043 175.205 175.328 -0.134 0.000 1.105 99 H CA -0.555 55.408 56.048 -0.141 0.000 1.196 99 H CB 2.655 32.352 29.762 -0.109 0.000 1.636 99 H HN 0.402 nan 8.280 nan 0.000 0.531 100 L N 1.611 122.836 121.223 0.002 0.000 2.049 100 L HA -0.079 4.261 4.340 -0.000 0.000 0.203 100 L C 1.380 178.266 176.870 0.027 0.000 1.074 100 L CA 1.081 55.928 54.840 0.013 0.000 0.749 100 L CB -0.361 41.755 42.059 0.094 0.000 0.907 100 L HN 0.531 nan 8.230 nan 0.000 0.439 101 S N -0.364 115.369 115.700 0.055 0.000 2.608 101 S HA 0.083 4.553 4.470 -0.000 0.000 0.261 101 S C 0.309 174.857 174.600 -0.086 0.000 1.314 101 S CA -0.659 57.513 58.200 -0.046 0.000 0.992 101 S CB 0.347 63.471 63.200 -0.128 0.000 0.935 101 S HN 0.246 nan 8.310 nan 0.000 0.564 102 N N 0.925 119.549 118.700 -0.126 0.000 2.555 102 N HA 0.181 4.921 4.740 -0.000 0.000 0.244 102 N C 0.813 176.179 175.510 -0.240 0.000 1.114 102 N CA -0.394 52.563 53.050 -0.155 0.000 0.963 102 N CB -0.551 37.884 38.487 -0.086 0.000 1.276 102 N HN 0.693 nan 8.380 nan 0.000 0.510 103 L N 2.678 123.662 121.223 -0.399 0.000 2.079 103 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 103 L C 1.225 177.825 176.870 -0.451 0.000 1.081 103 L CA 1.281 55.851 54.840 -0.451 0.000 0.752 103 L CB -0.554 41.147 42.059 -0.595 0.000 0.896 103 L HN 0.576 nan 8.230 nan 0.000 0.433 104 Y N -0.101 120.008 120.300 -0.319 0.000 2.403 104 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 104 Y C 2.481 178.104 175.900 -0.462 0.000 1.143 104 Y CA 0.361 58.084 58.100 -0.627 0.000 1.257 104 Y CB -0.335 37.873 38.460 -0.420 0.000 0.984 104 Y HN 0.166 nan 8.280 nan 0.000 0.550 105 A N -0.202 122.544 122.820 -0.123 0.000 2.238 105 A HA 0.156 4.476 4.320 -0.000 0.000 0.210 105 A C 1.240 178.805 177.584 -0.032 0.000 1.179 105 A CA -0.059 51.942 52.037 -0.061 0.000 0.827 105 A CB -0.051 18.906 19.000 -0.071 0.000 0.856 105 A HN 0.251 nan 8.150 nan 0.000 0.488 106 R N -0.207 120.279 120.500 -0.024 0.000 2.917 106 R HA 0.435 4.775 4.340 -0.000 0.000 0.220 106 R C -0.604 175.678 176.300 -0.029 0.000 1.485 106 R CA -0.948 55.121 56.100 -0.051 0.000 1.037 106 R CB 0.089 30.302 30.300 -0.146 0.000 1.929 106 R HN 0.220 nan 8.270 nan 0.000 0.526 107 E N 1.282 121.355 120.200 -0.213 0.000 2.508 107 E HA -0.148 4.202 4.350 -0.000 0.000 0.266 107 E C 0.447 176.693 176.600 -0.589 0.000 1.010 107 E CA 0.394 56.592 56.400 -0.338 0.000 0.955 107 E CB 0.310 29.781 29.700 -0.382 0.000 0.946 107 E HN 0.454 nan 8.360 nan 0.000 0.454 108 E N 1.281 121.129 120.200 -0.586 0.000 2.110 108 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 108 E C 1.426 177.645 176.600 -0.634 0.000 0.988 108 E CA 1.241 57.102 56.400 -0.898 0.000 0.804 108 E CB -0.159 29.306 29.700 -0.391 0.000 0.745 108 E HN 0.683 nan 8.360 nan 0.000 0.458 109 F N 0.096 119.831 119.950 -0.358 0.000 2.333 109 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 109 F C 1.558 177.074 175.800 -0.472 0.000 1.083 109 F CA 0.857 58.681 58.000 -0.294 0.000 1.395 109 F CB -0.264 38.612 39.000 -0.206 0.000 1.056 109 F HN -0.152 nan 8.300 nan 0.000 0.529 110 R N -0.241 119.653 120.500 -1.011 0.000 2.297 110 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 110 R C 1.181 177.297 176.300 -0.307 0.000 0.943 110 R CA 0.672 56.134 56.100 -1.062 0.000 1.038 110 R CB -0.670 29.162 30.300 -0.781 0.000 0.957 110 R HN 0.575 nan 8.270 nan 0.000 0.484 111 H N 0.272 119.183 119.070 -0.266 0.000 2.547 111 H HA 0.033 4.589 4.556 -0.000 0.000 0.266 111 H C 0.598 175.994 175.328 0.114 0.000 0.988 111 H CA -0.147 55.914 56.048 0.022 0.000 1.147 111 H CB 0.325 30.137 29.762 0.084 0.000 1.365 111 H HN 0.103 nan 8.280 nan 0.000 0.589 112 Q N 1.292 121.213 119.800 0.201 0.000 2.372 112 Q HA 0.323 4.662 4.340 -0.000 0.000 0.273 112 Q C -1.370 174.790 176.000 0.267 0.000 1.078 112 Q CA -0.793 55.138 55.803 0.213 0.000 0.806 112 Q CB 2.658 31.494 28.738 0.163 0.000 1.332 112 Q HN 0.043 nan 8.270 nan 0.000 0.435 113 S N 1.413 117.211 115.700 0.163 0.000 2.472 113 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 113 S C 0.679 175.306 174.600 0.045 0.000 1.099 113 S CA -0.182 58.066 58.200 0.080 0.000 1.077 113 S CB 1.098 64.330 63.200 0.053 0.000 1.031 113 S HN 0.648 nan 8.310 nan 0.000 0.487 114 V N 3.883 123.775 119.914 -0.036 0.000 3.608 114 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 114 V C 1.277 177.364 176.094 -0.012 0.000 1.245 114 V CA 0.701 62.962 62.300 -0.065 0.000 1.138 114 V CB -0.804 30.785 31.823 -0.389 0.000 0.841 114 V HN 0.836 nan 8.190 nan 0.000 0.451 115 I N 1.062 121.619 120.570 -0.021 0.000 2.731 115 I HA 0.175 4.344 4.170 -0.000 0.000 0.260 115 I C 2.803 178.935 176.117 0.025 0.000 1.138 115 I CA 1.077 62.377 61.300 0.001 0.000 1.461 115 I CB -0.353 37.633 38.000 -0.023 0.000 1.128 115 I HN 0.279 nan 8.210 nan 0.000 0.438 116 A N 1.674 124.512 122.820 0.031 0.000 1.978 116 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 116 A C -0.047 177.558 177.584 0.035 0.000 1.170 116 A CA 1.592 53.649 52.037 0.033 0.000 0.636 116 A CB -1.821 17.207 19.000 0.047 0.000 0.810 116 A HN 0.258 nan 8.150 nan 0.000 0.448 117 P HA -0.113 nan 4.420 nan 0.000 0.218 117 P C 1.339 178.665 177.300 0.043 0.000 1.148 117 P CA 1.838 64.967 63.100 0.048 0.000 0.822 117 P CB -0.155 31.585 31.700 0.066 0.000 0.784 118 V N -5.537 114.404 119.914 0.046 0.000 3.621 118 V HA 0.547 4.667 4.120 -0.000 0.000 0.285 118 V C 0.760 176.876 176.094 0.038 0.000 1.346 118 V CA 0.060 62.387 62.300 0.045 0.000 1.104 118 V CB -0.863 30.992 31.823 0.054 0.000 0.913 118 V HN -0.059 nan 8.190 nan 0.000 0.432 119 A N 0.511 123.348 122.820 0.028 0.000 2.247 119 A HA 0.630 4.950 4.320 -0.000 0.000 0.313 119 A C 1.268 178.860 177.584 0.014 0.000 1.109 119 A CA -0.517 51.532 52.037 0.021 0.000 0.890 119 A CB 0.736 19.739 19.000 0.005 0.000 1.239 119 A HN 0.097 nan 8.150 nan 0.000 0.506 120 K N -0.455 119.952 120.400 0.012 0.000 2.097 120 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 120 K C 0.906 177.458 176.600 -0.079 0.000 1.050 120 K CA 1.366 57.657 56.287 0.005 0.000 0.938 120 K CB -0.217 32.319 32.500 0.061 0.000 0.718 120 K HN 0.943 nan 8.250 nan 0.000 0.442 121 G N -0.295 108.439 108.800 -0.111 0.000 2.342 121 G HA2 0.247 4.207 3.960 -0.000 0.000 0.297 121 G HA3 0.247 4.207 3.960 -0.000 0.000 0.297 121 G C -1.941 172.889 174.900 -0.117 0.000 1.313 121 G CA -0.677 44.337 45.100 -0.143 0.000 0.830 121 G HN 0.026 nan 8.290 nan 0.000 0.506 122 Q N -0.724 119.018 119.800 -0.097 0.000 2.340 122 Q HA 0.667 5.007 4.340 -0.000 0.000 0.276 122 Q C -1.669 174.302 176.000 -0.048 0.000 1.048 122 Q CA -0.776 54.996 55.803 -0.051 0.000 0.832 122 Q CB 2.275 31.026 28.738 0.022 0.000 1.373 122 Q HN 0.569 nan 8.270 nan 0.000 0.409 123 I N 3.175 123.712 120.570 -0.055 0.000 2.436 123 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 123 I C -0.906 175.199 176.117 -0.020 0.000 1.010 123 I CA -1.032 60.239 61.300 -0.049 0.000 1.098 123 I CB 2.029 39.973 38.000 -0.094 0.000 1.266 123 I HN 0.334 nan 8.210 nan 0.000 0.434 124 V N 4.223 124.144 119.914 0.013 0.000 2.709 124 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 124 V C 0.683 176.769 176.094 -0.014 0.000 1.062 124 V CA 0.119 62.420 62.300 0.002 0.000 0.901 124 V CB 1.630 33.429 31.823 -0.041 0.000 1.003 124 V HN 1.056 nan 8.190 nan 0.000 0.425 125 G N 3.531 112.309 108.800 -0.037 0.000 2.195 125 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 125 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 125 G C 0.433 175.316 174.900 -0.027 0.000 0.984 125 G CA 0.342 45.420 45.100 -0.036 0.000 0.633 125 G HN 0.670 nan 8.290 nan 0.000 0.525 126 L N 1.244 122.449 121.223 -0.031 0.000 2.653 126 L HA 0.469 4.809 4.340 -0.000 0.000 0.232 126 L C 1.849 178.707 176.870 -0.020 0.000 1.169 126 L CA 0.310 55.134 54.840 -0.027 0.000 0.951 126 L CB -0.645 41.395 42.059 -0.032 0.000 1.181 126 L HN 0.982 nan 8.230 nan 0.000 0.460 127 G N 0.784 109.576 108.800 -0.013 0.000 2.601 127 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 127 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 127 G C 0.796 175.711 174.900 0.025 0.000 1.294 127 G CA 0.067 45.177 45.100 0.016 0.000 0.912 127 G HN 0.265 nan 8.290 nan 0.000 0.574 128 A N -1.017 121.853 122.820 0.084 0.000 2.067 128 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 128 A C 2.087 179.768 177.584 0.161 0.000 1.158 128 A CA 2.395 54.540 52.037 0.179 0.000 0.661 128 A CB -0.424 18.673 19.000 0.161 0.000 0.801 128 A HN 1.184 nan 8.150 nan 0.000 0.452 129 E N 0.323 120.558 120.200 0.060 0.000 2.160 129 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 129 E C 1.912 178.511 176.600 -0.002 0.000 0.991 129 E CA 1.398 57.807 56.400 0.015 0.000 0.810 129 E CB -0.720 28.973 29.700 -0.011 0.000 0.742 129 E HN 0.435 nan 8.360 nan 0.000 0.466 130 G N -0.832 107.944 108.800 -0.040 0.000 2.450 130 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 130 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 130 G C 1.205 176.040 174.900 -0.108 0.000 1.130 130 G CA 1.083 46.118 45.100 -0.108 0.000 0.760 130 G HN 0.365 nan 8.290 nan 0.000 0.557 131 Y N 0.851 121.129 120.300 -0.036 0.000 2.097 131 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 131 Y C 3.015 178.891 175.900 -0.040 0.000 1.152 131 Y CA 1.795 59.881 58.100 -0.024 0.000 1.136 131 Y CB -0.047 38.425 38.460 0.018 0.000 0.975 131 Y HN 0.094 nan 8.280 nan 0.000 0.498 132 K N 0.110 120.559 120.400 0.081 0.000 2.032 132 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 132 K C 1.971 178.508 176.600 -0.105 0.000 1.048 132 K CA 1.659 57.878 56.287 -0.113 0.000 0.927 132 K CB -0.526 31.811 32.500 -0.272 0.000 0.712 132 K HN 0.307 nan 8.250 nan 0.000 0.441 133 L N 0.579 121.761 121.223 -0.068 0.000 2.042 133 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 133 L C 2.642 179.521 176.870 0.014 0.000 1.076 133 L CA 1.272 56.093 54.840 -0.031 0.000 0.749 133 L CB -0.712 41.326 42.059 -0.035 0.000 0.893 133 L HN 0.236 nan 8.230 nan 0.000 0.432 134 A N -0.315 122.503 122.820 -0.002 0.000 1.898 134 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 134 A C 2.348 179.940 177.584 0.015 0.000 1.181 134 A CA 1.669 53.709 52.037 0.004 0.000 0.620 134 A CB -0.795 18.181 19.000 -0.040 0.000 0.819 134 A HN 0.182 nan 8.150 nan 0.000 0.442 135 V N 0.132 120.054 119.914 0.014 0.000 2.343 135 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 135 V C 2.649 178.798 176.094 0.092 0.000 1.051 135 V CA 2.242 64.546 62.300 0.006 0.000 1.036 135 V CB -0.832 31.116 31.823 0.207 0.000 0.654 135 V HN 0.525 nan 8.190 nan 0.000 0.451 136 R N -1.055 119.539 120.500 0.156 0.000 2.081 136 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 136 R C 2.347 178.717 176.300 0.115 0.000 1.131 136 R CA 2.153 58.361 56.100 0.181 0.000 0.960 136 R CB -0.608 29.780 30.300 0.147 0.000 0.856 136 R HN 0.658 nan 8.270 nan 0.000 0.436 137 Y N 1.329 121.627 120.300 -0.005 0.000 2.145 137 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 137 Y C 1.918 177.797 175.900 -0.036 0.000 1.145 137 Y CA 1.291 59.381 58.100 -0.017 0.000 1.148 137 Y CB -0.253 38.184 38.460 -0.038 0.000 0.981 137 Y HN -0.089 nan 8.280 nan 0.000 0.507 138 L N 0.285 121.404 121.223 -0.174 0.000 2.042 138 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 138 L C 2.475 179.250 176.870 -0.158 0.000 1.076 138 L CA 1.534 56.179 54.840 -0.325 0.000 0.749 138 L CB -1.390 40.295 42.059 -0.624 0.000 0.893 138 L HN 0.397 nan 8.230 nan 0.000 0.432 139 L N -0.944 120.273 121.223 -0.010 0.000 1.994 139 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 139 L C 2.720 179.597 176.870 0.013 0.000 1.071 139 L CA 1.762 56.682 54.840 0.134 0.000 0.745 139 L CB -0.708 41.450 42.059 0.164 0.000 0.892 139 L HN 0.467 nan 8.230 nan 0.000 0.431 140 S N -0.932 114.731 115.700 -0.061 0.000 2.407 140 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 140 S C 1.201 175.695 174.600 -0.177 0.000 1.036 140 S CA 0.878 59.015 58.200 -0.106 0.000 1.013 140 S CB -0.238 62.897 63.200 -0.109 0.000 0.820 140 S HN 0.365 nan 8.310 nan 0.000 0.476 141 Q N 0.000 119.633 119.800 -0.279 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.671 55.803 -0.219 0.000 1.022 141 Q CB 0.000 28.550 28.738 -0.313 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481