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 1knz_1_N DATA FIRST_RESID 2 DATA SEQUENCE GSMESTQQMA VSIINSSFEA AVVAATSALE NMGIEYDYQD IYSRVKNKFD DATA SEQUENCE FVMDDSGVKN NPIGKAITID QALNXXXXXX XXXXXXXXDT SRPAKLDEDV DATA SEQUENCE NKLRMMLSSK GIDQKMRVLN ACFSVKRIPG KSSSIIKCTK LMRDKLERGE DATA SEQUENCE VE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 S N -0.599 115.103 115.700 0.003 0.000 2.603 3 S HA 0.199 4.669 4.470 -0.000 0.000 0.232 3 S C 1.832 176.434 174.600 0.003 0.000 1.016 3 S CA -0.284 57.918 58.200 0.004 0.000 0.976 3 S CB -0.178 63.023 63.200 0.003 0.000 0.921 3 S HN 0.214 nan 8.310 nan 0.000 0.516 4 M N 1.490 121.092 119.600 0.003 0.000 2.763 4 M HA 0.052 4.531 4.480 -0.000 0.000 0.244 4 M C 0.454 176.756 176.300 0.003 0.000 1.065 4 M CA 1.104 56.405 55.300 0.002 0.000 1.070 4 M CB -0.676 31.925 32.600 0.002 0.000 1.494 4 M HN 0.443 nan 8.290 nan 0.000 0.546 5 E N -0.907 119.295 120.200 0.004 0.000 2.810 5 E HA 0.060 4.410 4.350 -0.000 0.000 0.214 5 E C 1.434 178.038 176.600 0.006 0.000 0.980 5 E CA 0.127 56.529 56.400 0.004 0.000 1.159 5 E CB 0.459 30.162 29.700 0.005 0.000 1.047 5 E HN 0.419 nan 8.360 nan 0.000 0.484 6 S N 0.640 116.343 115.700 0.005 0.000 2.372 6 S HA -0.272 4.197 4.470 -0.000 0.000 0.227 6 S C 2.031 176.636 174.600 0.007 0.000 1.044 6 S CA 2.127 60.331 58.200 0.006 0.000 1.050 6 S CB -0.802 62.401 63.200 0.005 0.000 0.901 6 S HN 0.159 nan 8.310 nan 0.000 0.447 7 T N 1.893 116.451 114.554 0.006 0.000 2.746 7 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 7 T C 2.008 176.713 174.700 0.008 0.000 1.039 7 T CA 1.537 63.641 62.100 0.007 0.000 1.142 7 T CB -0.543 68.328 68.868 0.005 0.000 0.866 7 T HN 0.660 nan 8.240 nan 0.000 0.444 8 Q N 0.827 120.631 119.800 0.007 0.000 2.084 8 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 8 Q C 2.380 178.387 176.000 0.012 0.000 0.978 8 Q CA 1.351 57.158 55.803 0.008 0.000 0.844 8 Q CB -0.127 28.614 28.738 0.005 0.000 0.898 8 Q HN 0.606 nan 8.270 nan 0.000 0.426 9 Q N -0.102 119.705 119.800 0.012 0.000 2.030 9 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 9 Q C 2.214 178.225 176.000 0.019 0.000 0.986 9 Q CA 1.687 57.499 55.803 0.015 0.000 0.843 9 Q CB -0.314 28.432 28.738 0.014 0.000 0.904 9 Q HN 0.483 nan 8.270 nan 0.000 0.420 10 M N 0.647 120.257 119.600 0.016 0.000 2.108 10 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 10 M C 2.097 178.410 176.300 0.022 0.000 1.066 10 M CA 2.020 57.331 55.300 0.018 0.000 1.107 10 M CB -0.462 32.146 32.600 0.014 0.000 1.356 10 M HN 0.246 nan 8.290 nan 0.000 0.406 11 A N -0.248 122.583 122.820 0.019 0.000 1.908 11 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 11 A C 2.128 179.731 177.584 0.031 0.000 1.181 11 A CA 2.003 54.052 52.037 0.021 0.000 0.627 11 A CB -1.161 17.848 19.000 0.015 0.000 0.818 11 A HN 0.430 nan 8.150 nan 0.000 0.445 12 V N 1.078 121.010 119.914 0.031 0.000 2.594 12 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 12 V C 2.838 178.966 176.094 0.056 0.000 1.069 12 V CA 2.141 64.466 62.300 0.041 0.000 1.082 12 V CB -0.801 31.042 31.823 0.033 0.000 0.680 12 V HN 0.836 nan 8.190 nan 0.000 0.469 13 S N -0.528 115.200 115.700 0.048 0.000 2.507 13 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 13 S C 1.782 176.419 174.600 0.061 0.000 0.988 13 S CA 1.123 59.354 58.200 0.052 0.000 0.944 13 S CB -0.523 62.701 63.200 0.039 0.000 0.762 13 S HN 0.584 nan 8.310 nan 0.000 0.526 14 I N 0.081 120.689 120.570 0.064 0.000 2.333 14 I HA -0.023 4.147 4.170 -0.000 0.000 0.246 14 I C 2.016 178.206 176.117 0.121 0.000 1.106 14 I CA 0.714 62.059 61.300 0.074 0.000 1.411 14 I CB -0.201 37.834 38.000 0.059 0.000 1.082 14 I HN 0.261 nan 8.210 nan 0.000 0.420 15 I N 1.053 121.707 120.570 0.141 0.000 2.202 15 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 15 I C 2.164 178.437 176.117 0.259 0.000 1.091 15 I CA 1.486 62.936 61.300 0.250 0.000 1.368 15 I CB -0.778 37.334 38.000 0.186 0.000 1.058 15 I HN 0.214 nan 8.210 nan 0.000 0.410 16 N N -0.070 118.725 118.700 0.158 0.000 2.142 16 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 16 N C 1.998 177.582 175.510 0.122 0.000 1.023 16 N CA 1.440 54.576 53.050 0.144 0.000 0.852 16 N CB -0.461 38.092 38.487 0.110 0.000 0.998 16 N HN 0.228 nan 8.380 nan 0.000 0.424 17 S N 0.437 116.184 115.700 0.078 0.000 2.387 17 S HA 0.006 4.475 4.470 -0.000 0.000 0.226 17 S C 2.142 176.735 174.600 -0.012 0.000 1.026 17 S CA 0.633 58.853 58.200 0.033 0.000 0.972 17 S CB -0.105 63.113 63.200 0.031 0.000 0.814 17 S HN 0.283 nan 8.310 nan 0.000 0.477 18 S N 1.311 117.022 115.700 0.018 0.000 2.356 18 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 18 S C 1.540 176.001 174.600 -0.232 0.000 1.032 18 S CA 1.211 59.399 58.200 -0.020 0.000 1.005 18 S CB -0.437 62.850 63.200 0.144 0.000 0.867 18 S HN 0.613 nan 8.310 nan 0.000 0.449 19 F N 2.797 122.422 119.950 -0.542 0.000 2.102 19 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 19 F C 2.229 177.764 175.800 -0.442 0.000 1.105 19 F CA 1.416 58.908 58.000 -0.845 0.000 1.239 19 F CB -0.339 38.178 39.000 -0.805 0.000 0.991 19 F HN 0.048 nan 8.300 nan 0.000 0.474 20 E N 0.671 120.607 120.200 -0.439 0.000 2.153 20 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 20 E C 2.389 178.789 176.600 -0.333 0.000 0.988 20 E CA 1.064 57.221 56.400 -0.405 0.000 0.811 20 E CB -0.754 28.887 29.700 -0.098 0.000 0.746 20 E HN 0.525 nan 8.360 nan 0.000 0.466 21 A N 1.259 123.927 122.820 -0.255 0.000 1.969 21 A HA 0.003 4.322 4.320 -0.000 0.000 0.218 21 A C 2.387 179.834 177.584 -0.227 0.000 1.169 21 A CA 1.624 53.553 52.037 -0.179 0.000 0.635 21 A CB -0.364 18.568 19.000 -0.113 0.000 0.810 21 A HN 0.254 nan 8.150 nan 0.000 0.445 22 A N -0.417 122.201 122.820 -0.337 0.000 1.873 22 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 22 A C 2.206 179.571 177.584 -0.365 0.000 1.186 22 A CA 1.740 53.580 52.037 -0.328 0.000 0.616 22 A CB -0.967 17.801 19.000 -0.388 0.000 0.823 22 A HN 0.370 nan 8.150 nan 0.000 0.442 23 V N -0.253 119.334 119.914 -0.545 0.000 2.343 23 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 23 V C 2.584 178.536 176.094 -0.236 0.000 1.051 23 V CA 2.006 64.032 62.300 -0.457 0.000 1.036 23 V CB -0.824 30.663 31.823 -0.558 0.000 0.654 23 V HN 0.370 nan 8.190 nan 0.000 0.451 24 V N 0.233 120.041 119.914 -0.178 0.000 2.261 24 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 24 V C 2.710 178.749 176.094 -0.092 0.000 1.047 24 V CA 2.109 64.361 62.300 -0.079 0.000 1.015 24 V CB -1.209 30.576 31.823 -0.064 0.000 0.642 24 V HN 0.562 nan 8.190 nan 0.000 0.446 25 A N 0.115 122.864 122.820 -0.118 0.000 1.851 25 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 25 A C 2.461 179.974 177.584 -0.120 0.000 1.195 25 A CA 2.629 54.606 52.037 -0.100 0.000 0.622 25 A CB -1.136 17.805 19.000 -0.097 0.000 0.831 25 A HN 0.596 nan 8.150 nan 0.000 0.444 26 A N -0.406 122.318 122.820 -0.160 0.000 1.859 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 26 A C 2.526 179.950 177.584 -0.266 0.000 1.198 26 A CA 3.379 55.302 52.037 -0.190 0.000 0.629 26 A CB -1.744 17.130 19.000 -0.210 0.000 0.830 26 A HN 0.937 nan 8.150 nan 0.000 0.446 27 T N -2.986 111.377 114.554 -0.318 0.000 2.720 27 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 27 T C 2.071 176.616 174.700 -0.258 0.000 1.037 27 T CA 2.104 63.900 62.100 -0.506 0.000 1.144 27 T CB -0.794 67.948 68.868 -0.211 0.000 0.864 27 T HN 0.366 nan 8.240 nan 0.000 0.444 28 S N 1.246 116.887 115.700 -0.098 0.000 2.382 28 S HA 0.037 4.506 4.470 -0.000 0.000 0.228 28 S C 2.445 177.030 174.600 -0.025 0.000 1.027 28 S CA 1.248 59.436 58.200 -0.020 0.000 0.991 28 S CB -0.946 62.244 63.200 -0.016 0.000 0.823 28 S HN 0.762 nan 8.310 nan 0.000 0.469 29 A N 1.363 124.145 122.820 -0.063 0.000 1.873 29 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 29 A C 2.156 179.723 177.584 -0.028 0.000 1.186 29 A CA 1.374 53.384 52.037 -0.044 0.000 0.616 29 A CB -0.780 18.185 19.000 -0.059 0.000 0.823 29 A HN 0.566 nan 8.150 nan 0.000 0.442 30 L N -0.885 120.298 121.223 -0.067 0.000 2.083 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 30 L C 2.605 179.539 176.870 0.107 0.000 1.083 30 L CA 1.716 56.553 54.840 -0.006 0.000 0.752 30 L CB -0.522 41.484 42.059 -0.089 0.000 0.899 30 L HN 0.558 nan 8.230 nan 0.000 0.433 31 E N 0.512 120.798 120.200 0.144 0.000 2.077 31 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 31 E C 1.773 178.433 176.600 0.100 0.000 0.989 31 E CA 1.175 57.695 56.400 0.201 0.000 0.800 31 E CB 0.148 29.985 29.700 0.230 0.000 0.746 31 E HN 0.443 nan 8.360 nan 0.000 0.452 32 N N -0.081 118.655 118.700 0.061 0.000 2.453 32 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 32 N C 1.324 176.854 175.510 0.034 0.000 1.041 32 N CA 0.874 53.947 53.050 0.038 0.000 0.900 32 N CB -0.001 38.499 38.487 0.022 0.000 0.961 32 N HN 0.311 nan 8.380 nan 0.000 0.443 33 M N -1.134 118.489 119.600 0.039 0.000 2.556 33 M HA 0.143 4.623 4.480 -0.000 0.000 0.245 33 M C 1.116 177.441 176.300 0.041 0.000 1.128 33 M CA 0.347 55.667 55.300 0.033 0.000 1.069 33 M CB 0.375 32.992 32.600 0.028 0.000 1.469 33 M HN 0.231 nan 8.290 nan 0.000 0.494 34 G N 1.197 110.030 108.800 0.055 0.000 2.225 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 34 G C 0.062 174.999 174.900 0.062 0.000 0.988 34 G CA -0.300 44.831 45.100 0.051 0.000 0.625 34 G HN 0.343 nan 8.290 nan 0.000 0.527 35 I N 2.577 123.197 120.570 0.084 0.000 2.598 35 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 35 I C 1.046 177.250 176.117 0.145 0.000 1.140 35 I CA 0.671 62.029 61.300 0.097 0.000 1.420 35 I CB 0.221 38.279 38.000 0.096 0.000 1.387 35 I HN 0.485 nan 8.210 nan 0.000 0.553 36 E N 7.054 127.299 120.200 0.074 0.000 2.373 36 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 36 E C -0.828 175.822 176.600 0.084 0.000 1.032 36 E CA -0.127 56.276 56.400 0.004 0.000 0.889 36 E CB 0.532 30.216 29.700 -0.028 0.000 0.984 36 E HN 0.579 nan 8.360 nan 0.000 0.425 37 Y N -1.657 118.660 120.300 0.030 0.000 2.670 37 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 37 Y C -1.144 174.786 175.900 0.049 0.000 1.185 37 Y CA -1.814 56.305 58.100 0.033 0.000 1.053 37 Y CB 1.412 39.890 38.460 0.030 0.000 1.298 37 Y HN 0.443 nan 8.280 nan 0.000 0.459 38 D N 0.701 121.260 120.400 0.265 0.000 2.349 38 D HA 0.160 4.800 4.640 -0.000 0.000 0.232 38 D C 0.313 176.833 176.300 0.367 0.000 1.071 38 D CA -0.563 53.552 54.000 0.190 0.000 0.832 38 D CB 0.719 41.589 40.800 0.117 0.000 1.086 38 D HN 0.603 nan 8.370 nan 0.000 0.504 39 Y N 3.636 124.102 120.300 0.277 0.000 2.040 39 Y HA -0.336 4.214 4.550 -0.000 0.000 0.275 39 Y C 2.528 178.550 175.900 0.203 0.000 1.171 39 Y CA 3.474 61.757 58.100 0.306 0.000 1.123 39 Y CB -0.700 37.875 38.460 0.191 0.000 0.963 39 Y HN 0.582 nan 8.280 nan 0.000 0.493 40 Q N 0.041 119.947 119.800 0.177 0.000 2.197 40 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 40 Q C 1.856 177.899 176.000 0.072 0.000 0.984 40 Q CA 2.167 58.008 55.803 0.062 0.000 0.869 40 Q CB -1.416 27.365 28.738 0.072 0.000 0.906 40 Q HN 0.790 nan 8.270 nan 0.000 0.426 41 D N -0.583 119.867 120.400 0.082 0.000 2.084 41 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 41 D C 1.731 178.055 176.300 0.039 0.000 0.985 41 D CA 1.368 55.411 54.000 0.072 0.000 0.826 41 D CB 0.012 40.861 40.800 0.081 0.000 0.978 41 D HN 0.425 nan 8.370 nan 0.000 0.456 42 I N 0.414 120.982 120.570 -0.005 0.000 2.286 42 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 42 I C 2.142 178.191 176.117 -0.113 0.000 1.115 42 I CA 1.104 62.345 61.300 -0.098 0.000 1.392 42 I CB -1.474 36.392 38.000 -0.225 0.000 1.065 42 I HN 0.257 nan 8.210 nan 0.000 0.418 43 Y N 1.436 121.551 120.300 -0.307 0.000 2.165 43 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 43 Y C 3.065 178.960 175.900 -0.008 0.000 1.155 43 Y CA 2.250 60.198 58.100 -0.252 0.000 1.164 43 Y CB -0.105 38.155 38.460 -0.333 0.000 0.978 43 Y HN 0.100 nan 8.280 nan 0.000 0.513 44 S N -0.220 115.632 115.700 0.254 0.000 2.402 44 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 44 S C 2.003 176.660 174.600 0.096 0.000 1.021 44 S CA 1.267 59.586 58.200 0.199 0.000 0.974 44 S CB -0.224 63.070 63.200 0.156 0.000 0.800 44 S HN 0.536 nan 8.310 nan 0.000 0.484 45 R N 0.088 120.617 120.500 0.050 0.000 2.073 45 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 45 R C 2.246 178.565 176.300 0.032 0.000 1.120 45 R CA 1.403 57.518 56.100 0.026 0.000 0.967 45 R CB -0.477 29.822 30.300 -0.002 0.000 0.862 45 R HN 0.296 nan 8.270 nan 0.000 0.436 46 V N 1.439 121.354 119.914 0.001 0.000 2.358 46 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 46 V C 2.325 178.527 176.094 0.180 0.000 1.047 46 V CA 1.710 64.022 62.300 0.019 0.000 1.035 46 V CB -0.425 31.301 31.823 -0.162 0.000 0.658 46 V HN 0.284 nan 8.190 nan 0.000 0.452 47 K N 0.163 120.682 120.400 0.200 0.000 2.057 47 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 47 K C 2.135 178.827 176.600 0.154 0.000 1.049 47 K CA 1.644 58.028 56.287 0.161 0.000 0.931 47 K CB -0.203 32.296 32.500 -0.002 0.000 0.714 47 K HN 0.443 nan 8.250 nan 0.000 0.440 48 N N 0.916 119.687 118.700 0.119 0.000 2.069 48 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 48 N C 1.769 177.360 175.510 0.134 0.000 1.031 48 N CA 1.366 54.478 53.050 0.103 0.000 0.852 48 N CB -0.122 38.402 38.487 0.061 0.000 1.018 48 N HN 0.140 nan 8.380 nan 0.000 0.423 49 K N 0.807 121.289 120.400 0.137 0.000 2.031 49 K HA -0.038 4.281 4.320 -0.000 0.000 0.205 49 K C 1.955 178.693 176.600 0.229 0.000 1.049 49 K CA 0.811 57.188 56.287 0.149 0.000 0.939 49 K CB -0.830 31.736 32.500 0.110 0.000 0.717 49 K HN 0.037 nan 8.250 nan 0.000 0.438 50 F N 1.755 121.760 119.950 0.093 0.000 2.075 50 F HA -0.179 4.347 4.527 -0.000 0.000 0.297 50 F C 1.485 177.324 175.800 0.064 0.000 1.113 50 F CA 2.165 60.218 58.000 0.088 0.000 1.218 50 F CB -0.491 38.589 39.000 0.132 0.000 0.984 50 F HN 0.139 nan 8.300 nan 0.000 0.472 51 D N -0.301 120.192 120.400 0.154 0.000 2.149 51 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 51 D C 2.013 178.296 176.300 -0.029 0.000 0.990 51 D CA 1.478 55.480 54.000 0.003 0.000 0.839 51 D CB -0.659 40.176 40.800 0.059 0.000 0.948 51 D HN 0.396 nan 8.370 nan 0.000 0.460 52 F N 0.493 120.405 119.950 -0.063 0.000 2.206 52 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 52 F C 2.039 177.783 175.800 -0.093 0.000 1.090 52 F CA 0.885 58.848 58.000 -0.061 0.000 1.323 52 F CB -0.032 38.952 39.000 -0.028 0.000 1.028 52 F HN -0.198 nan 8.300 nan 0.000 0.492 53 V N 0.363 120.267 119.914 -0.017 0.000 2.283 53 V HA -0.286 3.834 4.120 -0.000 0.000 0.243 53 V C 2.806 178.744 176.094 -0.261 0.000 1.039 53 V CA 2.415 64.644 62.300 -0.119 0.000 1.016 53 V CB -0.897 30.918 31.823 -0.013 0.000 0.650 53 V HN 0.464 nan 8.190 nan 0.000 0.449 54 M N 0.026 119.406 119.600 -0.366 0.000 2.287 54 M HA 0.081 4.561 4.480 -0.000 0.000 0.266 54 M C 1.541 177.668 176.300 -0.289 0.000 1.079 54 M CA 2.178 57.258 55.300 -0.367 0.000 1.146 54 M CB -0.857 31.400 32.600 -0.571 0.000 1.374 54 M HN 0.448 nan 8.290 nan 0.000 0.435 55 D N 1.282 121.509 120.400 -0.289 0.000 2.881 55 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 55 D C -0.297 175.864 176.300 -0.232 0.000 1.249 55 D CA 1.214 55.088 54.000 -0.211 0.000 0.839 55 D CB -0.892 39.814 40.800 -0.157 0.000 1.042 55 D HN 0.667 nan 8.370 nan 0.000 0.475 56 D N -0.624 119.605 120.400 -0.285 0.000 3.474 56 D HA 0.275 4.915 4.640 -0.000 0.000 0.206 56 D C 0.429 176.530 176.300 -0.331 0.000 1.415 56 D CA 0.191 53.989 54.000 -0.337 0.000 1.335 56 D CB -0.961 39.510 40.800 -0.549 0.000 1.215 56 D HN 0.290 nan 8.370 nan 0.000 0.753 57 S N -2.087 113.483 115.700 -0.217 0.000 3.446 57 S HA 0.420 4.890 4.470 -0.000 0.000 0.129 57 S C 1.885 176.412 174.600 -0.122 0.000 0.819 57 S CA 1.399 59.499 58.200 -0.166 0.000 1.474 57 S CB -0.590 62.507 63.200 -0.172 0.000 1.037 57 S HN 2.224 nan 8.310 nan 0.000 0.680 58 G N 0.873 109.598 108.800 -0.124 0.000 2.143 58 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.249 58 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.249 58 G C 0.109 174.956 174.900 -0.088 0.000 0.981 58 G CA 0.016 45.059 45.100 -0.094 0.000 0.665 58 G HN 1.369 nan 8.290 nan 0.000 0.528 59 V N 0.700 120.547 119.914 -0.111 0.000 2.135 59 V HA 0.589 4.709 4.120 -0.000 0.000 0.287 59 V C 0.981 177.012 176.094 -0.105 0.000 1.607 59 V CA 1.562 63.801 62.300 -0.100 0.000 1.585 59 V CB 0.311 32.066 31.823 -0.114 0.000 1.470 59 V HN 0.643 nan 8.190 nan 0.000 0.513 60 K N 1.338 121.690 120.400 -0.079 0.000 2.163 60 K HA -0.061 4.259 4.320 -0.000 0.000 0.139 60 K C 1.441 178.013 176.600 -0.047 0.000 2.374 60 K CA 0.701 56.950 56.287 -0.063 0.000 1.245 60 K CB -0.392 32.057 32.500 -0.084 0.000 2.645 60 K HN 0.349 nan 8.250 nan 0.000 0.442 61 N N 1.546 120.212 118.700 -0.056 0.000 2.120 61 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 61 N C 1.606 177.094 175.510 -0.036 0.000 1.024 61 N CA 2.069 55.092 53.050 -0.045 0.000 0.852 61 N CB -0.098 38.358 38.487 -0.052 0.000 1.003 61 N HN 0.286 nan 8.380 nan 0.000 0.424 62 N N 0.144 118.821 118.700 -0.039 0.000 2.062 62 N HA -0.034 4.706 4.740 -0.000 0.000 0.191 62 N C -0.993 174.504 175.510 -0.022 0.000 1.042 62 N CA 1.417 54.449 53.050 -0.031 0.000 0.845 62 N CB -1.149 37.318 38.487 -0.034 0.000 1.024 62 N HN 0.210 nan 8.380 nan 0.000 0.424 63 P HA -0.069 nan 4.420 nan 0.000 0.215 63 P C 1.668 178.964 177.300 -0.008 0.000 1.157 63 P CA 1.164 64.257 63.100 -0.011 0.000 0.874 63 P CB 0.002 31.697 31.700 -0.008 0.000 0.790 64 I N -1.103 119.460 120.570 -0.010 0.000 2.252 64 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 64 I C 2.478 178.590 176.117 -0.008 0.000 1.102 64 I CA 1.678 62.974 61.300 -0.007 0.000 1.385 64 I CB -1.221 36.773 38.000 -0.010 0.000 1.064 64 I HN 0.024 nan 8.210 nan 0.000 0.414 65 G N 1.214 110.006 108.800 -0.013 0.000 2.446 65 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 65 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 65 G C 1.725 176.619 174.900 -0.009 0.000 1.168 65 G CA 0.669 45.762 45.100 -0.012 0.000 0.771 65 G HN 0.331 nan 8.290 nan 0.000 0.551 66 K N 0.678 121.073 120.400 -0.008 0.000 2.026 66 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 66 K C 2.968 179.566 176.600 -0.003 0.000 1.048 66 K CA 1.073 57.356 56.287 -0.006 0.000 0.929 66 K CB -0.307 32.190 32.500 -0.005 0.000 0.713 66 K HN 0.264 nan 8.250 nan 0.000 0.439 67 A N 1.635 124.454 122.820 -0.002 0.000 1.908 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 67 A C 2.136 179.720 177.584 -0.000 0.000 1.181 67 A CA 1.387 53.425 52.037 0.000 0.000 0.627 67 A CB -0.652 18.350 19.000 0.003 0.000 0.818 67 A HN 0.206 nan 8.150 nan 0.000 0.445 68 I N -0.660 119.909 120.570 -0.002 0.000 2.394 68 I HA -0.189 3.980 4.170 -0.000 0.000 0.251 68 I C 2.421 178.536 176.117 -0.003 0.000 1.136 68 I CA 1.537 62.835 61.300 -0.002 0.000 1.425 68 I CB -0.404 37.594 38.000 -0.004 0.000 1.079 68 I HN 0.252 nan 8.210 nan 0.000 0.425 69 T N 0.990 115.542 114.554 -0.003 0.000 2.821 69 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 69 T C 1.895 176.594 174.700 -0.002 0.000 1.046 69 T CA 1.195 63.293 62.100 -0.003 0.000 1.139 69 T CB -0.095 68.771 68.868 -0.004 0.000 0.871 69 T HN 0.242 nan 8.240 nan 0.000 0.454 70 I N 0.979 121.548 120.570 -0.001 0.000 2.286 70 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 70 I C 2.331 178.448 176.117 0.000 0.000 1.104 70 I CA 1.041 62.341 61.300 -0.000 0.000 1.397 70 I CB -0.285 37.715 38.000 0.001 0.000 1.072 70 I HN 0.120 nan 8.210 nan 0.000 0.417 71 D N 0.635 121.035 120.400 0.001 0.000 2.144 71 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 71 D C 2.250 178.550 176.300 0.000 0.000 0.984 71 D CA 1.205 55.205 54.000 0.001 0.000 0.834 71 D CB -0.152 40.649 40.800 0.001 0.000 0.955 71 D HN 0.451 nan 8.370 nan 0.000 0.465 72 Q N 0.347 120.147 119.800 -0.000 0.000 2.020 72 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 72 Q C 2.307 178.307 176.000 -0.001 0.000 0.982 72 Q CA 1.342 57.145 55.803 -0.001 0.000 0.838 72 Q CB -0.157 28.580 28.738 -0.002 0.000 0.899 72 Q HN 0.196 nan 8.270 nan 0.000 0.423 73 A N 1.274 124.094 122.820 -0.001 0.000 1.883 73 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 73 A C 2.148 179.731 177.584 -0.000 0.000 1.186 73 A CA 1.322 53.358 52.037 -0.001 0.000 0.624 73 A CB -0.880 18.120 19.000 -0.001 0.000 0.822 73 A HN 0.290 nan 8.150 nan 0.000 0.444 74 L N -0.303 120.921 121.223 0.000 0.000 2.042 74 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 74 L C 1.307 178.177 176.870 0.001 0.000 1.076 74 L CA 0.579 55.419 54.840 0.001 0.000 0.749 74 L CB -0.700 41.359 42.059 0.001 0.000 0.893 74 L HN 0.421 nan 8.230 nan 0.000 0.432 91 T N -1.055 113.502 114.554 0.005 0.000 2.990 91 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 91 T C 1.650 176.355 174.700 0.008 0.000 1.041 91 T CA 0.780 62.884 62.100 0.006 0.000 1.010 91 T CB -0.151 68.721 68.868 0.006 0.000 1.003 91 T HN 0.500 nan 8.240 nan 0.000 0.499 92 S N 2.642 118.347 115.700 0.008 0.000 2.351 92 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 92 S C 2.029 176.636 174.600 0.011 0.000 1.035 92 S CA 0.910 59.117 58.200 0.010 0.000 1.031 92 S CB -0.429 62.776 63.200 0.010 0.000 0.928 92 S HN 0.373 nan 8.310 nan 0.000 0.433 93 R N 2.286 122.792 120.500 0.010 0.000 2.097 93 R HA -0.050 4.290 4.340 -0.000 0.000 0.236 93 R C -1.506 174.801 176.300 0.010 0.000 1.135 93 R CA 1.478 57.584 56.100 0.010 0.000 0.934 93 R CB -1.355 28.949 30.300 0.008 0.000 0.846 93 R HN 0.411 nan 8.270 nan 0.000 0.431 94 P HA 0.137 nan 4.420 nan 0.000 0.268 94 P C -1.198 176.108 177.300 0.011 0.000 1.541 94 P CA 0.712 63.817 63.100 0.008 0.000 1.093 94 P CB 1.501 33.205 31.700 0.006 0.000 1.551 95 A N 4.452 127.281 122.820 0.014 0.000 3.416 95 A HA -0.066 4.254 4.320 -0.000 0.000 0.198 95 A C 1.708 179.304 177.584 0.021 0.000 1.377 95 A CA -0.067 51.980 52.037 0.017 0.000 1.281 95 A CB -0.609 18.401 19.000 0.016 0.000 0.987 95 A HN 0.242 nan 8.150 nan 0.000 0.424 96 K N 0.972 121.385 120.400 0.022 0.000 2.057 96 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 96 K C 1.846 178.461 176.600 0.024 0.000 1.050 96 K CA 1.493 57.796 56.287 0.027 0.000 0.935 96 K CB -0.463 32.053 32.500 0.025 0.000 0.715 96 K HN 0.598 nan 8.250 nan 0.000 0.439 97 L N 1.027 122.261 121.223 0.018 0.000 2.083 97 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 97 L C 2.273 179.152 176.870 0.014 0.000 1.083 97 L CA 1.278 56.127 54.840 0.014 0.000 0.752 97 L CB -0.505 41.560 42.059 0.010 0.000 0.899 97 L HN 0.162 nan 8.230 nan 0.000 0.433 98 D N 0.378 120.787 120.400 0.015 0.000 2.097 98 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 98 D C 2.056 178.368 176.300 0.019 0.000 0.989 98 D CA 1.397 55.405 54.000 0.014 0.000 0.827 98 D CB 0.131 40.940 40.800 0.015 0.000 0.966 98 D HN 0.264 nan 8.370 nan 0.000 0.456 99 E N -0.299 119.916 120.200 0.025 0.000 2.110 99 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 99 E C 1.573 178.192 176.600 0.031 0.000 0.988 99 E CA 1.140 57.559 56.400 0.032 0.000 0.804 99 E CB 0.010 29.736 29.700 0.043 0.000 0.745 99 E HN 0.408 nan 8.360 nan 0.000 0.458 100 D N 0.164 120.581 120.400 0.028 0.000 2.178 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 100 D C 2.031 178.341 176.300 0.017 0.000 0.974 100 D CA 0.556 54.571 54.000 0.025 0.000 0.841 100 D CB -0.091 40.722 40.800 0.022 0.000 0.953 100 D HN 0.038 nan 8.370 nan 0.000 0.478 101 V N 1.737 121.659 119.914 0.013 0.000 2.295 101 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 101 V C 2.080 178.179 176.094 0.008 0.000 1.049 101 V CA 1.499 63.803 62.300 0.008 0.000 1.024 101 V CB -0.452 31.374 31.823 0.006 0.000 0.648 101 V HN 0.122 nan 8.190 nan 0.000 0.447 102 N N 0.256 118.963 118.700 0.011 0.000 2.069 102 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 102 N C 1.817 177.330 175.510 0.005 0.000 1.031 102 N CA 1.643 54.698 53.050 0.008 0.000 0.852 102 N CB -0.417 38.077 38.487 0.012 0.000 1.018 102 N HN 0.496 nan 8.380 nan 0.000 0.423 103 K N 0.928 121.335 120.400 0.011 0.000 2.009 103 K HA -0.057 4.262 4.320 -0.000 0.000 0.210 103 K C 2.033 178.637 176.600 0.007 0.000 1.049 103 K CA 0.979 57.273 56.287 0.010 0.000 0.929 103 K CB -0.218 32.299 32.500 0.028 0.000 0.714 103 K HN 0.088 nan 8.250 nan 0.000 0.440 104 L N 0.469 121.697 121.223 0.008 0.000 2.079 104 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 104 L C 2.663 179.534 176.870 0.002 0.000 1.081 104 L CA 1.282 56.125 54.840 0.005 0.000 0.752 104 L CB -0.394 41.667 42.059 0.004 0.000 0.896 104 L HN 0.216 nan 8.230 nan 0.000 0.433 105 R N -0.402 120.099 120.500 0.001 0.000 2.081 105 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 105 R C 2.339 178.637 176.300 -0.002 0.000 1.131 105 R CA 1.375 57.475 56.100 0.000 0.000 0.960 105 R CB -0.294 30.006 30.300 0.000 0.000 0.856 105 R HN 0.350 nan 8.270 nan 0.000 0.436 106 M N -0.087 119.510 119.600 -0.005 0.000 2.132 106 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 106 M C 2.364 178.659 176.300 -0.008 0.000 1.065 106 M CA 1.714 57.007 55.300 -0.011 0.000 1.122 106 M CB -0.237 32.350 32.600 -0.022 0.000 1.365 106 M HN 0.172 nan 8.290 nan 0.000 0.411 107 M N 0.198 119.796 119.600 -0.003 0.000 2.080 107 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 107 M C 2.149 178.451 176.300 0.004 0.000 1.068 107 M CA 1.725 57.027 55.300 0.004 0.000 1.109 107 M CB -0.485 32.119 32.600 0.006 0.000 1.342 107 M HN 0.256 nan 8.290 nan 0.000 0.405 108 L N -1.116 120.108 121.223 0.003 0.000 1.994 108 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 108 L C 2.743 179.615 176.870 0.004 0.000 1.071 108 L CA 1.423 56.265 54.840 0.004 0.000 0.745 108 L CB -0.848 41.213 42.059 0.003 0.000 0.892 108 L HN 0.338 nan 8.230 nan 0.000 0.431 109 S N -0.092 115.609 115.700 0.001 0.000 2.380 109 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 109 S C 2.200 176.800 174.600 -0.000 0.000 1.043 109 S CA 1.967 60.167 58.200 0.000 0.000 1.038 109 S CB -0.330 62.868 63.200 -0.003 0.000 0.872 109 S HN 0.622 nan 8.310 nan 0.000 0.456 110 S N 0.384 116.083 115.700 -0.001 0.000 2.447 110 S HA 0.061 4.531 4.470 -0.000 0.000 0.233 110 S C 1.738 176.342 174.600 0.006 0.000 1.006 110 S CA 1.195 59.394 58.200 -0.001 0.000 0.957 110 S CB -0.678 62.520 63.200 -0.003 0.000 0.773 110 S HN 0.734 nan 8.310 nan 0.000 0.507 111 K N 0.780 121.185 120.400 0.009 0.000 2.404 111 K HA 0.566 4.886 4.320 -0.000 0.000 0.194 111 K C 1.386 177.992 176.600 0.010 0.000 1.023 111 K CA 0.518 56.813 56.287 0.012 0.000 1.094 111 K CB -1.244 31.264 32.500 0.013 0.000 0.841 111 K HN 1.284 nan 8.250 nan 0.000 0.523 112 G N 0.138 108.942 108.800 0.007 0.000 2.157 112 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.239 112 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.239 112 G C 0.176 175.081 174.900 0.007 0.000 0.982 112 G CA 0.099 45.203 45.100 0.007 0.000 0.650 112 G HN 0.523 nan 8.290 nan 0.000 0.527 113 I N 3.040 123.614 120.570 0.007 0.000 2.316 113 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 113 I C 0.503 176.625 176.117 0.008 0.000 1.107 113 I CA -0.877 60.428 61.300 0.008 0.000 1.219 113 I CB 0.245 38.250 38.000 0.008 0.000 1.455 113 I HN 0.263 nan 8.210 nan 0.000 0.498 114 D N 4.192 124.598 120.400 0.009 0.000 2.380 114 D HA -0.034 4.605 4.640 -0.000 0.000 0.254 114 D C 1.216 177.522 176.300 0.011 0.000 1.288 114 D CA -0.432 53.573 54.000 0.008 0.000 1.008 114 D CB 0.549 41.354 40.800 0.008 0.000 1.099 114 D HN 0.581 nan 8.370 nan 0.000 0.537 115 Q N -1.364 118.442 119.800 0.010 0.000 2.124 115 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 115 Q C 2.128 178.139 176.000 0.018 0.000 0.977 115 Q CA 1.984 57.794 55.803 0.012 0.000 0.850 115 Q CB -0.814 27.930 28.738 0.010 0.000 0.901 115 Q HN 0.508 nan 8.270 nan 0.000 0.429 116 K N 1.553 121.965 120.400 0.020 0.000 2.032 116 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 116 K C 1.928 178.548 176.600 0.033 0.000 1.048 116 K CA 1.888 58.191 56.287 0.027 0.000 0.927 116 K CB -1.047 31.467 32.500 0.023 0.000 0.712 116 K HN 0.388 nan 8.250 nan 0.000 0.441 117 M N -0.058 119.557 119.600 0.026 0.000 2.086 117 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 117 M C 2.636 178.955 176.300 0.031 0.000 1.067 117 M CA 1.978 57.295 55.300 0.029 0.000 1.116 117 M CB -0.215 32.397 32.600 0.020 0.000 1.348 117 M HN 0.347 nan 8.290 nan 0.000 0.407 118 R N -0.519 119.994 120.500 0.022 0.000 2.073 118 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 118 R C 2.139 178.449 176.300 0.018 0.000 1.134 118 R CA 1.397 57.507 56.100 0.017 0.000 0.952 118 R CB -0.876 29.430 30.300 0.010 0.000 0.850 118 R HN 0.243 nan 8.270 nan 0.000 0.433 119 V N 1.888 121.815 119.914 0.022 0.000 2.332 119 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 119 V C 2.355 178.471 176.094 0.038 0.000 1.055 119 V CA 1.730 64.041 62.300 0.018 0.000 1.038 119 V CB -0.410 31.429 31.823 0.026 0.000 0.651 119 V HN 0.275 nan 8.190 nan 0.000 0.450 120 L N 0.103 121.379 121.223 0.088 0.000 2.072 120 L HA -0.113 4.226 4.340 -0.000 0.000 0.205 120 L C 2.467 179.438 176.870 0.167 0.000 1.079 120 L CA 1.623 56.576 54.840 0.188 0.000 0.752 120 L CB -0.779 41.385 42.059 0.175 0.000 0.906 120 L HN 0.410 nan 8.230 nan 0.000 0.436 121 N N 0.739 119.493 118.700 0.091 0.000 2.381 121 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 121 N C 1.592 177.122 175.510 0.034 0.000 1.025 121 N CA 1.291 54.382 53.050 0.069 0.000 0.888 121 N CB 0.331 38.844 38.487 0.043 0.000 0.965 121 N HN 0.315 nan 8.380 nan 0.000 0.438 122 A N -0.534 122.287 122.820 0.002 0.000 2.044 122 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 122 A C 2.406 179.926 177.584 -0.106 0.000 1.169 122 A CA 0.294 52.309 52.037 -0.038 0.000 0.724 122 A CB -0.381 18.597 19.000 -0.037 0.000 0.840 122 A HN 0.486 nan 8.150 nan 0.000 0.463 123 C N -1.535 117.658 119.300 -0.180 0.000 2.563 123 C HA 0.420 4.880 4.460 -0.000 0.000 0.268 123 C C 0.195 174.706 174.990 -0.799 0.000 1.365 123 C CA -0.118 58.604 59.018 -0.493 0.000 1.754 123 C CB -1.428 25.935 27.740 -0.627 0.000 1.932 123 C HN 0.432 nan 8.230 nan 0.000 0.536 124 F N 0.191 120.141 119.950 0.001 0.000 2.588 124 F HA 0.440 4.966 4.527 -0.000 0.000 0.310 124 F C 0.150 175.950 175.800 0.000 0.000 1.082 124 F CA -0.570 57.430 58.000 0.000 0.000 0.929 124 F CB 1.210 40.210 39.000 0.000 0.000 1.254 124 F HN -0.157 nan 8.300 nan 0.000 0.455 125 S N 1.247 117.071 115.700 0.206 0.000 2.454 125 S HA 0.895 5.365 4.470 -0.000 0.000 0.306 125 S C -1.242 173.421 174.600 0.105 0.000 1.100 125 S CA -0.660 57.607 58.200 0.112 0.000 1.087 125 S CB 1.614 64.856 63.200 0.071 0.000 1.019 125 S HN 0.407 nan 8.310 nan 0.000 0.480 126 V N 1.708 121.662 119.914 0.067 0.000 2.604 126 V HA 0.930 5.050 4.120 -0.000 0.000 0.305 126 V C 0.250 176.358 176.094 0.024 0.000 1.043 126 V CA -0.618 61.705 62.300 0.038 0.000 0.888 126 V CB 1.394 33.231 31.823 0.023 0.000 0.995 126 V HN 1.239 nan 8.190 nan 0.000 0.429 127 K N 2.535 122.944 120.400 0.016 0.000 2.385 127 K HA 0.627 4.947 4.320 -0.000 0.000 0.248 127 K C 0.790 177.392 176.600 0.004 0.000 0.955 127 K CA -0.161 56.133 56.287 0.011 0.000 0.816 127 K CB 1.432 33.940 32.500 0.013 0.000 1.250 127 K HN 0.827 nan 8.250 nan 0.000 0.434 128 R N 0.457 120.959 120.500 0.004 0.000 2.070 128 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 128 R C 0.129 176.428 176.300 -0.001 0.000 1.138 128 R CA 1.363 57.464 56.100 0.001 0.000 0.936 128 R CB -0.734 29.566 30.300 0.001 0.000 0.839 128 R HN 0.798 nan 8.270 nan 0.000 0.429 129 I N 0.962 121.532 120.570 0.001 0.000 6.958 129 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 129 I C -1.850 174.267 176.117 -0.000 0.000 1.833 129 I CA -0.651 60.649 61.300 0.000 0.000 2.037 129 I CB -0.739 37.260 38.000 -0.001 0.000 3.572 129 I HN 0.223 nan 8.210 nan 0.000 0.169 130 P HA -0.242 nan 4.420 nan 0.000 0.236 130 P C 1.201 178.500 177.300 -0.001 0.000 0.829 130 P CA 2.001 65.101 63.100 0.000 0.000 1.112 130 P CB 0.057 31.757 31.700 0.001 0.000 0.704 131 G N -0.018 108.782 108.800 -0.001 0.000 3.325 131 G HA2 0.103 4.063 3.960 -0.000 0.000 0.242 131 G HA3 0.103 4.063 3.960 -0.000 0.000 0.242 131 G C -0.045 174.854 174.900 -0.002 0.000 1.120 131 G CA 0.182 45.281 45.100 -0.001 0.000 1.778 131 G HN 0.272 nan 8.290 nan 0.000 0.610 132 K N -0.659 119.740 120.400 -0.002 0.000 2.556 132 K HA 0.348 4.667 4.320 -0.000 0.000 0.274 132 K C -0.351 176.247 176.600 -0.004 0.000 0.966 132 K CA -0.783 55.502 56.287 -0.003 0.000 0.865 132 K CB 1.756 34.254 32.500 -0.003 0.000 1.444 132 K HN 0.040 nan 8.250 nan 0.000 0.433 133 S N 0.010 115.707 115.700 -0.005 0.000 2.979 133 S HA 0.304 4.773 4.470 -0.000 0.000 0.210 133 S C -0.292 174.303 174.600 -0.008 0.000 1.364 133 S CA -0.466 57.730 58.200 -0.006 0.000 1.208 133 S CB -0.565 62.632 63.200 -0.006 0.000 1.167 133 S HN 0.571 nan 8.310 nan 0.000 0.519 134 S N -0.113 115.582 115.700 -0.008 0.000 2.643 134 S HA 0.824 5.293 4.470 -0.000 0.000 0.270 134 S C -0.833 173.760 174.600 -0.011 0.000 1.166 134 S CA -0.748 57.445 58.200 -0.011 0.000 0.815 134 S CB 1.297 64.490 63.200 -0.012 0.000 1.139 134 S HN 0.262 nan 8.310 nan 0.000 0.472 135 S N -0.429 115.262 115.700 -0.015 0.000 2.599 135 S HA 0.873 5.342 4.470 -0.000 0.000 0.294 135 S C -0.258 174.334 174.600 -0.014 0.000 1.094 135 S CA -0.212 57.980 58.200 -0.013 0.000 0.931 135 S CB 1.381 64.571 63.200 -0.017 0.000 1.093 135 S HN 1.536 nan 8.310 nan 0.000 0.488 136 I N 1.795 122.361 120.570 -0.007 0.000 2.354 136 I HA 0.745 4.915 4.170 -0.000 0.000 0.292 136 I C -0.492 175.626 176.117 0.003 0.000 0.989 136 I CA -0.649 60.650 61.300 -0.002 0.000 1.188 136 I CB 0.075 38.079 38.000 0.007 0.000 1.342 136 I HN 0.685 nan 8.210 nan 0.000 0.457 137 I N 5.223 125.790 120.570 -0.004 0.000 2.378 137 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 137 I C 0.345 176.504 176.117 0.070 0.000 0.992 137 I CA -0.738 60.564 61.300 0.004 0.000 1.154 137 I CB 1.495 39.431 38.000 -0.108 0.000 1.315 137 I HN 0.828 nan 8.210 nan 0.000 0.448 138 K N 4.442 124.934 120.400 0.154 0.000 2.468 138 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 138 K C -1.024 175.729 176.600 0.254 0.000 0.932 138 K CA -0.519 55.868 56.287 0.166 0.000 0.794 138 K CB 1.215 33.770 32.500 0.090 0.000 1.241 138 K HN 0.716 nan 8.250 nan 0.000 0.428 139 C N 2.853 122.270 119.300 0.196 0.000 2.637 139 C HA 0.607 5.067 4.460 -0.000 0.000 0.418 139 C C 1.593 176.560 174.990 -0.040 0.000 1.319 139 C CA 0.019 59.059 59.018 0.036 0.000 1.949 139 C CB -0.146 27.607 27.740 0.022 0.000 2.639 139 C HN 0.939 nan 8.230 nan 0.000 0.594 140 T N 0.432 114.905 114.554 -0.136 0.000 2.849 140 T HA 0.292 4.641 4.350 -0.000 0.000 0.276 140 T C 0.935 175.580 174.700 -0.092 0.000 0.971 140 T CA -0.652 61.393 62.100 -0.091 0.000 0.949 140 T CB 0.699 69.505 68.868 -0.103 0.000 1.093 140 T HN 0.669 nan 8.240 nan 0.000 0.545 141 K N -0.273 120.088 120.400 -0.064 0.000 2.209 141 K HA 0.039 4.358 4.320 -0.000 0.000 0.204 141 K C 2.139 178.697 176.600 -0.070 0.000 1.048 141 K CA 0.924 57.179 56.287 -0.054 0.000 0.940 141 K CB -0.498 31.980 32.500 -0.037 0.000 0.729 141 K HN 0.442 nan 8.250 nan 0.000 0.451 142 L N 0.111 121.280 121.223 -0.091 0.000 2.056 142 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 142 L C 2.562 179.356 176.870 -0.127 0.000 1.078 142 L CA 0.787 55.569 54.840 -0.097 0.000 0.749 142 L CB -0.234 41.764 42.059 -0.102 0.000 0.901 142 L HN 0.230 nan 8.230 nan 0.000 0.433 143 M N -0.521 118.959 119.600 -0.200 0.000 2.132 143 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 143 M C 2.326 178.552 176.300 -0.123 0.000 1.065 143 M CA 1.636 56.794 55.300 -0.238 0.000 1.122 143 M CB -0.372 31.947 32.600 -0.467 0.000 1.365 143 M HN -0.048 nan 8.290 nan 0.000 0.411 144 R N 0.656 121.099 120.500 -0.094 0.000 2.091 144 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 144 R C 1.796 178.074 176.300 -0.038 0.000 1.136 144 R CA 1.709 57.780 56.100 -0.048 0.000 0.959 144 R CB -1.413 28.865 30.300 -0.036 0.000 0.856 144 R HN 0.487 nan 8.270 nan 0.000 0.437 145 D N 0.515 120.888 120.400 -0.045 0.000 2.178 145 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 145 D C 1.770 178.052 176.300 -0.030 0.000 0.980 145 D CA 1.009 54.990 54.000 -0.033 0.000 0.842 145 D CB 0.035 40.815 40.800 -0.034 0.000 0.948 145 D HN 0.276 nan 8.370 nan 0.000 0.472 146 K N 0.267 120.643 120.400 -0.041 0.000 2.097 146 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 146 K C 2.359 178.950 176.600 -0.016 0.000 1.050 146 K CA 0.399 56.668 56.287 -0.030 0.000 0.938 146 K CB -0.050 32.425 32.500 -0.042 0.000 0.718 146 K HN 0.127 nan 8.250 nan 0.000 0.442 147 L N 1.340 122.554 121.223 -0.016 0.000 2.017 147 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 147 L C 2.897 179.767 176.870 -0.001 0.000 1.073 147 L CA 1.925 56.764 54.840 -0.001 0.000 0.745 147 L CB -0.867 41.194 42.059 0.003 0.000 0.894 147 L HN 0.361 nan 8.230 nan 0.000 0.432 148 E N 0.246 120.442 120.200 -0.006 0.000 2.401 148 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 148 E C 1.966 178.564 176.600 -0.003 0.000 1.023 148 E CA 1.200 57.597 56.400 -0.004 0.000 0.859 148 E CB -0.305 29.390 29.700 -0.007 0.000 0.780 148 E HN 0.548 nan 8.360 nan 0.000 0.523 149 R N -2.022 118.476 120.500 -0.004 0.000 1.963 149 R HA 0.477 4.817 4.340 -0.000 0.000 0.144 149 R C 0.686 176.987 176.300 0.001 0.000 2.032 149 R CA 0.451 56.550 56.100 -0.003 0.000 1.626 149 R CB 0.854 31.151 30.300 -0.005 0.000 1.334 149 R HN 0.298 nan 8.270 nan 0.000 0.480 150 G N 0.118 108.918 108.800 0.001 0.000 2.711 150 G HA2 0.492 4.451 3.960 -0.000 0.000 0.288 150 G HA3 0.492 4.451 3.960 -0.000 0.000 0.288 150 G C -1.694 173.212 174.900 0.011 0.000 1.451 150 G CA -0.197 44.907 45.100 0.006 0.000 1.186 150 G HN 0.362 nan 8.290 nan 0.000 0.560 151 E N 0.166 120.376 120.200 0.017 0.000 2.278 151 E HA 0.820 5.170 4.350 -0.000 0.000 0.272 151 E C -0.252 176.365 176.600 0.028 0.000 0.890 151 E CA -0.391 56.026 56.400 0.028 0.000 0.770 151 E CB 1.211 30.934 29.700 0.040 0.000 1.212 151 E HN 2.146 nan 8.360 nan 0.000 0.415 152 V N 0.760 120.690 119.914 0.027 0.000 2.572 152 V HA 0.676 4.796 4.120 -0.000 0.000 0.291 152 V C 0.650 176.758 176.094 0.024 0.000 1.039 152 V CA 0.576 62.889 62.300 0.022 0.000 1.055 152 V CB 0.237 32.072 31.823 0.020 0.000 0.969 152 V HN 1.173 nan 8.190 nan 0.000 0.482 153 E N 0.000 120.211 120.200 0.018 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.410 56.400 0.016 0.000 0.976 153 E CB 0.000 29.708 29.700 0.014 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440