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 3i1h_1_A DATA FIRST_RESID 4 DATA SEQUENCE CEFGYIYRLA QDYLQXVLQI PXXXXXPSKT SRVLQNVAFS VQKEVEKNLK DATA SEQUENCE SCLDNVNVVS VDTARTLFNQ VMEKEFEDGI INWGRIVTIF AFEGILIKKL DATA SEQUENCE LRQQIAPDVD TYKEISYFVA EFIMNNTGEW IRQNGGWENG FVKKFEP 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.119 174.990 0.215 0.000 1.270 4 C CA 0.000 59.114 59.018 0.160 0.000 1.963 4 C CB 0.000 27.827 27.740 0.145 0.000 2.134 5 E N 1.381 121.697 120.200 0.193 0.000 2.037 5 E HA -0.317 4.030 4.350 -0.005 0.000 0.214 5 E C 1.559 178.335 176.600 0.294 0.000 1.041 5 E CA 2.128 58.666 56.400 0.229 0.000 0.872 5 E CB -0.290 29.526 29.700 0.193 0.000 0.785 5 E HN 0.667 nan 8.360 nan 0.000 0.476 6 F N 1.260 121.292 119.950 0.137 0.000 2.091 6 F HA -0.195 4.328 4.527 -0.007 0.000 0.299 6 F C 2.292 178.184 175.800 0.154 0.000 1.103 6 F CA 1.977 60.048 58.000 0.118 0.000 1.228 6 F CB -0.551 38.478 39.000 0.047 0.000 0.984 6 F HN 0.048 nan 8.300 nan 0.000 0.477 7 G N -1.386 107.685 108.800 0.451 0.000 2.442 7 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.219 7 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.219 7 G C 1.494 176.535 174.900 0.234 0.000 1.141 7 G CA 1.022 46.329 45.100 0.344 0.000 0.763 7 G HN 0.532 nan 8.290 nan 0.000 0.554 8 Y N 1.101 121.453 120.300 0.086 0.000 2.200 8 Y HA 0.000 4.550 4.550 0.000 0.000 0.290 8 Y C 2.597 178.411 175.900 -0.143 0.000 1.137 8 Y CA 1.268 59.360 58.100 -0.013 0.000 1.163 8 Y CB -0.057 38.409 38.460 0.009 0.000 0.988 8 Y HN 0.182 nan 8.280 nan 0.000 0.518 9 I N -1.234 119.367 120.570 0.052 0.000 2.252 9 I HA -0.307 3.860 4.170 -0.005 0.000 0.245 9 I C 2.116 178.128 176.117 -0.175 0.000 1.102 9 I CA 1.504 62.747 61.300 -0.095 0.000 1.385 9 I CB -0.654 37.343 38.000 -0.005 0.000 1.064 9 I HN 0.244 nan 8.210 nan 0.000 0.414 10 Y N 2.165 122.277 120.300 -0.312 0.000 2.128 10 Y HA -0.344 4.205 4.550 -0.001 0.000 0.284 10 Y C 2.725 178.533 175.900 -0.154 0.000 1.154 10 Y CA 1.933 59.880 58.100 -0.255 0.000 1.149 10 Y CB -0.260 38.118 38.460 -0.137 0.000 0.976 10 Y HN -0.025 nan 8.280 nan 0.000 0.505 11 R N 0.670 121.094 120.500 -0.127 0.000 2.096 11 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 11 R C 2.025 178.124 176.300 -0.336 0.000 1.127 11 R CA 2.020 57.982 56.100 -0.230 0.000 0.968 11 R CB -0.958 29.206 30.300 -0.227 0.000 0.861 11 R HN 0.547 nan 8.270 nan 0.000 0.440 12 L N -0.407 120.580 121.223 -0.393 0.000 2.027 12 L HA -0.003 4.334 4.340 -0.005 0.000 0.206 12 L C 2.514 179.304 176.870 -0.133 0.000 1.074 12 L CA 1.313 55.919 54.840 -0.389 0.000 0.745 12 L CB -0.719 40.970 42.059 -0.618 0.000 0.898 12 L HN 0.302 nan 8.230 nan 0.000 0.433 13 A N -0.437 122.387 122.820 0.006 0.000 1.933 13 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 13 A C 2.277 179.795 177.584 -0.110 0.000 1.175 13 A CA 1.866 53.956 52.037 0.088 0.000 0.628 13 A CB -0.534 18.384 19.000 -0.137 0.000 0.814 13 A HN 0.514 nan 8.150 nan 0.000 0.444 14 Q N -0.632 118.977 119.800 -0.318 0.000 2.123 14 Q HA -0.179 4.158 4.340 -0.005 0.000 0.199 14 Q C 1.090 176.976 176.000 -0.190 0.000 0.966 14 Q CA 1.496 57.108 55.803 -0.318 0.000 0.845 14 Q CB -0.087 28.370 28.738 -0.468 0.000 0.907 14 Q HN 0.575 nan 8.270 nan 0.000 0.439 15 D N -0.382 119.917 120.400 -0.169 0.000 2.144 15 D HA -0.159 4.478 4.640 -0.005 0.000 0.200 15 D C 1.527 177.767 176.300 -0.100 0.000 0.978 15 D CA 0.863 54.781 54.000 -0.136 0.000 0.833 15 D CB -0.282 40.428 40.800 -0.149 0.000 0.961 15 D HN 0.318 nan 8.370 nan 0.000 0.470 16 Y N 1.843 122.057 120.300 -0.144 0.000 2.181 16 Y HA -0.163 4.397 4.550 0.016 0.000 0.288 16 Y C 2.109 177.967 175.900 -0.070 0.000 1.146 16 Y CA 1.126 59.176 58.100 -0.084 0.000 1.164 16 Y CB -0.370 38.097 38.460 0.012 0.000 0.982 16 Y HN -0.019 nan 8.280 nan 0.000 0.515 17 L N -0.490 120.605 121.223 -0.214 0.000 2.217 17 L HA 0.058 4.395 4.340 -0.005 0.000 0.211 17 L C 1.051 177.737 176.870 -0.307 0.000 1.107 17 L CA 0.854 55.517 54.840 -0.294 0.000 0.783 17 L CB -1.182 40.758 42.059 -0.197 0.000 0.919 17 L HN 0.099 nan 8.230 nan 0.000 0.442 21 L N 1.442 122.501 121.223 -0.273 0.000 2.645 21 L HA 0.219 4.556 4.340 -0.005 0.000 0.235 21 L C 0.714 177.471 176.870 -0.188 0.000 1.150 21 L CA 0.650 55.345 54.840 -0.242 0.000 0.911 21 L CB -0.510 41.356 42.059 -0.322 0.000 1.077 21 L HN 0.522 nan 8.230 nan 0.000 0.438 22 Q N 1.461 121.146 119.800 -0.191 0.000 2.431 22 Q HA -0.197 4.140 4.340 -0.005 0.000 0.344 22 Q C -0.423 175.502 176.000 -0.125 0.000 1.384 22 Q CA 0.626 56.335 55.803 -0.157 0.000 0.984 22 Q CB -1.459 27.201 28.738 -0.130 0.000 1.204 22 Q HN 0.653 nan 8.270 nan 0.000 0.392 23 I N -3.356 117.137 120.570 -0.128 0.000 2.545 23 I HA 0.683 4.850 4.170 -0.005 0.000 0.292 23 I C -2.110 173.954 176.117 -0.088 0.000 1.040 23 I CA -2.853 58.390 61.300 -0.094 0.000 1.068 23 I CB 1.519 39.470 38.000 -0.081 0.000 1.251 23 I HN -0.195 nan 8.210 nan 0.000 0.424 31 S N 0.069 115.730 115.700 -0.065 0.000 2.608 31 S HA 0.162 4.629 4.470 -0.005 0.000 0.261 31 S C 1.262 175.860 174.600 -0.002 0.000 1.314 31 S CA 0.078 58.263 58.200 -0.025 0.000 0.992 31 S CB 1.729 64.915 63.200 -0.022 0.000 0.935 31 S HN 0.750 nan 8.310 nan 0.000 0.564 32 K N 0.460 120.879 120.400 0.032 0.000 2.032 32 K HA -0.157 4.160 4.320 -0.005 0.000 0.209 32 K C 2.019 178.665 176.600 0.076 0.000 1.048 32 K CA 1.995 58.310 56.287 0.047 0.000 0.927 32 K CB -1.025 31.508 32.500 0.055 0.000 0.712 32 K HN 0.760 nan 8.250 nan 0.000 0.441 33 T N 0.156 114.779 114.554 0.115 0.000 2.635 33 T HA -0.207 4.140 4.350 -0.005 0.000 0.267 33 T C 1.968 176.719 174.700 0.086 0.000 1.040 33 T CA 1.884 64.099 62.100 0.192 0.000 1.156 33 T CB -0.514 68.505 68.868 0.252 0.000 0.863 33 T HN 0.364 nan 8.240 nan 0.000 0.430 34 S N 0.471 116.137 115.700 -0.055 0.000 2.382 34 S HA -0.129 4.338 4.470 -0.005 0.000 0.228 34 S C 2.180 176.746 174.600 -0.058 0.000 1.027 34 S CA 1.242 59.357 58.200 -0.142 0.000 0.991 34 S CB -0.164 62.924 63.200 -0.187 0.000 0.823 34 S HN 0.427 nan 8.310 nan 0.000 0.469 35 R N 0.087 120.580 120.500 -0.011 0.000 2.075 35 R HA 0.008 4.345 4.340 -0.005 0.000 0.232 35 R C 2.316 178.648 176.300 0.053 0.000 1.126 35 R CA 1.520 57.627 56.100 0.011 0.000 0.963 35 R CB -0.652 29.654 30.300 0.010 0.000 0.858 35 R HN 0.304 nan 8.270 nan 0.000 0.435 36 V N 1.342 121.313 119.914 0.095 0.000 2.295 36 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 36 V C 2.161 178.385 176.094 0.216 0.000 1.049 36 V CA 1.634 64.020 62.300 0.144 0.000 1.024 36 V CB -0.506 31.406 31.823 0.149 0.000 0.648 36 V HN 0.235 nan 8.190 nan 0.000 0.447 37 L N 0.037 121.395 121.223 0.225 0.000 2.017 37 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 37 L C 2.508 179.340 176.870 -0.063 0.000 1.073 37 L CA 1.978 56.817 54.840 -0.002 0.000 0.745 37 L CB -0.805 40.964 42.059 -0.483 0.000 0.894 37 L HN 0.338 nan 8.230 nan 0.000 0.432 38 Q N -0.557 119.249 119.800 0.009 0.000 2.077 38 Q HA -0.273 4.064 4.340 -0.005 0.000 0.206 38 Q C 2.189 178.328 176.000 0.233 0.000 0.989 38 Q CA 2.013 57.937 55.803 0.201 0.000 0.853 38 Q CB -0.528 28.293 28.738 0.140 0.000 0.907 38 Q HN 0.692 nan 8.270 nan 0.000 0.418 39 N N 0.137 118.927 118.700 0.149 0.000 2.084 39 N HA -0.157 4.580 4.740 -0.005 0.000 0.190 39 N C 1.883 177.502 175.510 0.181 0.000 1.030 39 N CA 1.401 54.550 53.050 0.166 0.000 0.849 39 N CB -0.042 38.513 38.487 0.113 0.000 1.012 39 N HN 0.146 nan 8.380 nan 0.000 0.423 40 V N 1.280 121.270 119.914 0.127 0.000 2.379 40 V HA -0.028 4.089 4.120 -0.005 0.000 0.245 40 V C 2.480 178.604 176.094 0.050 0.000 1.044 40 V CA 1.806 64.157 62.300 0.085 0.000 1.036 40 V CB -0.675 31.147 31.823 -0.002 0.000 0.664 40 V HN 0.429 nan 8.190 nan 0.000 0.453 41 A N -0.722 122.092 122.820 -0.010 0.000 1.933 41 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 41 A C 2.086 179.723 177.584 0.088 0.000 1.175 41 A CA 2.025 54.003 52.037 -0.097 0.000 0.628 41 A CB -0.847 17.849 19.000 -0.508 0.000 0.814 41 A HN 0.636 nan 8.150 nan 0.000 0.444 42 F N 0.822 120.864 119.950 0.155 0.000 2.186 42 F HA -0.104 4.420 4.527 -0.005 0.000 0.299 42 F C 2.702 178.582 175.800 0.133 0.000 1.090 42 F CA 1.465 59.611 58.000 0.242 0.000 1.307 42 F CB -0.396 38.738 39.000 0.223 0.000 1.019 42 F HN 0.253 nan 8.300 nan 0.000 0.489 43 S N -0.517 115.222 115.700 0.064 0.000 2.368 43 S HA -0.145 4.322 4.470 -0.005 0.000 0.225 43 S C 2.142 176.701 174.600 -0.068 0.000 1.030 43 S CA 1.632 59.820 58.200 -0.020 0.000 0.999 43 S CB -0.746 62.498 63.200 0.074 0.000 0.844 43 S HN 0.174 nan 8.310 nan 0.000 0.459 44 V N 1.758 121.662 119.914 -0.018 0.000 2.427 44 V HA -0.154 3.963 4.120 -0.005 0.000 0.248 44 V C 2.683 178.757 176.094 -0.033 0.000 1.051 44 V CA 2.159 64.455 62.300 -0.006 0.000 1.048 44 V CB -0.861 30.979 31.823 0.028 0.000 0.666 44 V HN 0.600 nan 8.190 nan 0.000 0.456 45 Q N 0.156 119.919 119.800 -0.061 0.000 2.061 45 Q HA -0.270 4.067 4.340 -0.005 0.000 0.204 45 Q C 2.321 178.231 176.000 -0.150 0.000 0.984 45 Q CA 1.950 57.716 55.803 -0.061 0.000 0.846 45 Q CB -0.064 28.662 28.738 -0.020 0.000 0.902 45 Q HN 0.602 nan 8.270 nan 0.000 0.421 46 K N 0.209 120.422 120.400 -0.312 0.000 2.057 46 K HA -0.228 4.089 4.320 -0.005 0.000 0.207 46 K C 2.059 178.592 176.600 -0.112 0.000 1.049 46 K CA 1.608 57.744 56.287 -0.251 0.000 0.931 46 K CB -0.124 32.184 32.500 -0.319 0.000 0.714 46 K HN 0.332 nan 8.250 nan 0.000 0.440 47 E N 0.897 121.047 120.200 -0.083 0.000 2.106 47 E HA -0.152 4.194 4.350 -0.005 0.000 0.192 47 E C 1.831 178.421 176.600 -0.016 0.000 0.984 47 E CA 0.991 57.370 56.400 -0.035 0.000 0.806 47 E CB 0.142 29.831 29.700 -0.018 0.000 0.750 47 E HN 0.005 nan 8.360 nan 0.000 0.458 48 V N 1.515 121.426 119.914 -0.006 0.000 2.358 48 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 48 V C 2.172 178.280 176.094 0.023 0.000 1.047 48 V CA 2.149 64.463 62.300 0.023 0.000 1.035 48 V CB -0.567 31.295 31.823 0.065 0.000 0.658 48 V HN 0.317 nan 8.190 nan 0.000 0.452 49 E N 0.769 120.973 120.200 0.006 0.000 2.085 49 E HA -0.291 4.056 4.350 -0.005 0.000 0.194 49 E C 2.238 178.840 176.600 0.003 0.000 0.994 49 E CA 1.807 58.209 56.400 0.005 0.000 0.801 49 E CB -0.182 29.507 29.700 -0.018 0.000 0.743 49 E HN 0.763 nan 8.360 nan 0.000 0.453 50 K N 0.271 120.667 120.400 -0.006 0.000 2.116 50 K HA -0.001 4.316 4.320 -0.005 0.000 0.203 50 K C 1.689 178.291 176.600 0.002 0.000 1.052 50 K CA 1.065 57.351 56.287 -0.003 0.000 0.952 50 K CB -0.010 32.486 32.500 -0.008 0.000 0.729 50 K HN -0.074 nan 8.250 nan 0.000 0.446 51 N N 1.241 119.943 118.700 0.002 0.000 2.216 51 N HA -0.013 4.724 4.740 -0.005 0.000 0.183 51 N C 1.411 176.925 175.510 0.007 0.000 1.017 51 N CA 0.942 53.994 53.050 0.003 0.000 0.861 51 N CB -0.002 38.485 38.487 -0.000 0.000 0.986 51 N HN 0.226 nan 8.380 nan 0.000 0.428 52 L N 0.707 121.939 121.223 0.016 0.000 2.700 52 L HA 0.204 4.541 4.340 -0.005 0.000 0.234 52 L C 1.882 178.768 176.870 0.028 0.000 1.156 52 L CA -0.127 54.727 54.840 0.023 0.000 0.946 52 L CB -0.027 42.056 42.059 0.040 0.000 1.216 52 L HN 0.086 nan 8.230 nan 0.000 0.493 53 K N 0.942 121.354 120.400 0.020 0.000 1.986 53 K HA -0.315 4.002 4.320 -0.005 0.000 0.230 53 K C 2.211 178.822 176.600 0.019 0.000 1.048 53 K CA 2.409 58.707 56.287 0.018 0.000 1.008 53 K CB -0.322 32.184 32.500 0.011 0.000 0.737 53 K HN 0.134 nan 8.250 nan 0.000 0.447 54 S N -0.275 115.433 115.700 0.014 0.000 2.407 54 S HA -0.222 4.245 4.470 -0.005 0.000 0.235 54 S C 2.201 176.810 174.600 0.016 0.000 1.036 54 S CA 1.548 59.755 58.200 0.013 0.000 1.013 54 S CB -0.665 62.540 63.200 0.009 0.000 0.820 54 S HN 0.606 nan 8.310 nan 0.000 0.476 55 C N 0.596 119.908 119.300 0.020 0.000 2.457 55 C HA 0.183 4.640 4.460 -0.005 0.000 0.278 55 C C 2.353 177.364 174.990 0.036 0.000 1.309 55 C CA 0.475 59.507 59.018 0.024 0.000 1.735 55 C CB -1.523 26.230 27.740 0.021 0.000 1.992 55 C HN 0.666 nan 8.230 nan 0.000 0.493 56 L N 0.517 121.768 121.223 0.045 0.000 2.217 56 L HA -0.030 4.307 4.340 -0.005 0.000 0.211 56 L C 2.303 179.195 176.870 0.037 0.000 1.107 56 L CA 1.182 56.055 54.840 0.056 0.000 0.783 56 L CB -0.741 41.355 42.059 0.063 0.000 0.919 56 L HN 0.339 nan 8.230 nan 0.000 0.442 57 D N 1.030 121.447 120.400 0.027 0.000 2.149 57 D HA -0.167 4.470 4.640 -0.005 0.000 0.198 57 D C 1.251 177.564 176.300 0.021 0.000 0.990 57 D CA 1.424 55.437 54.000 0.020 0.000 0.839 57 D CB -0.341 40.469 40.800 0.016 0.000 0.948 57 D HN 0.535 nan 8.370 nan 0.000 0.460 58 N N -0.010 118.703 118.700 0.022 0.000 2.416 58 N HA 0.034 4.771 4.740 -0.005 0.000 0.215 58 N C -0.763 174.762 175.510 0.024 0.000 1.208 58 N CA -0.036 53.026 53.050 0.020 0.000 0.834 58 N CB 0.350 38.847 38.487 0.017 0.000 1.072 58 N HN -0.142 nan 8.380 nan 0.000 0.472 59 V N 0.560 120.492 119.914 0.029 0.000 2.569 59 V HA 0.310 4.427 4.120 -0.005 0.000 0.301 59 V C -1.177 174.935 176.094 0.031 0.000 1.044 59 V CA -1.031 61.290 62.300 0.035 0.000 0.874 59 V CB 1.716 33.570 31.823 0.051 0.000 1.002 59 V HN 0.259 nan 8.190 nan 0.000 0.424 60 N N 3.487 122.204 118.700 0.028 0.000 2.469 60 N HA 0.348 5.085 4.740 -0.005 0.000 0.253 60 N C -0.464 175.064 175.510 0.030 0.000 0.970 60 N CA -0.329 52.737 53.050 0.026 0.000 0.940 60 N CB 2.242 40.742 38.487 0.022 0.000 1.128 60 N HN 0.400 nan 8.380 nan 0.000 0.503 61 V N 2.589 122.522 119.914 0.031 0.000 2.267 61 V HA 0.027 4.144 4.120 -0.005 0.000 0.254 61 V C 1.658 177.777 176.094 0.041 0.000 1.144 61 V CA -0.354 61.970 62.300 0.040 0.000 0.992 61 V CB 0.047 31.893 31.823 0.038 0.000 1.199 61 V HN 0.565 nan 8.190 nan 0.000 0.493 62 V N 1.428 121.364 119.914 0.037 0.000 3.608 62 V HA 0.309 4.426 4.120 -0.005 0.000 0.269 62 V C 0.762 176.878 176.094 0.037 0.000 1.245 62 V CA 0.859 63.180 62.300 0.034 0.000 1.138 62 V CB -0.115 31.723 31.823 0.026 0.000 0.841 62 V HN 0.775 nan 8.190 nan 0.000 0.451 63 S N -2.331 113.396 115.700 0.045 0.000 2.625 63 S HA 0.531 4.998 4.470 -0.005 0.000 0.271 63 S C 0.138 174.781 174.600 0.071 0.000 1.161 63 S CA 0.135 58.364 58.200 0.047 0.000 0.820 63 S CB 1.561 64.781 63.200 0.035 0.000 1.137 63 S HN -0.028 nan 8.310 nan 0.000 0.470 64 V N 1.463 121.426 119.914 0.082 0.000 2.515 64 V HA -0.100 4.017 4.120 -0.005 0.000 0.250 64 V C 2.012 178.174 176.094 0.114 0.000 1.058 64 V CA 2.108 64.491 62.300 0.138 0.000 1.064 64 V CB -0.907 31.000 31.823 0.140 0.000 0.675 64 V HN 0.870 nan 8.190 nan 0.000 0.461 65 D N -0.078 120.360 120.400 0.063 0.000 2.097 65 D HA -0.153 4.484 4.640 -0.005 0.000 0.195 65 D C 2.263 178.568 176.300 0.009 0.000 0.989 65 D CA 1.923 55.941 54.000 0.030 0.000 0.827 65 D CB -0.267 40.547 40.800 0.024 0.000 0.966 65 D HN 0.351 nan 8.370 nan 0.000 0.456 66 T N 0.695 115.265 114.554 0.027 0.000 2.746 66 T HA -0.091 4.256 4.350 -0.005 0.000 0.267 66 T C 1.963 176.683 174.700 0.033 0.000 1.039 66 T CA 1.400 63.517 62.100 0.028 0.000 1.142 66 T CB -0.172 68.718 68.868 0.037 0.000 0.866 66 T HN 0.182 nan 8.240 nan 0.000 0.444 67 A N 1.530 124.386 122.820 0.061 0.000 1.883 67 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 67 A C 2.265 179.827 177.584 -0.037 0.000 1.186 67 A CA 1.972 54.072 52.037 0.105 0.000 0.624 67 A CB -0.581 18.553 19.000 0.223 0.000 0.822 67 A HN 0.460 nan 8.150 nan 0.000 0.444 68 R N -0.974 119.349 120.500 -0.294 0.000 2.075 68 R HA -0.106 4.231 4.340 -0.005 0.000 0.232 68 R C 2.093 178.198 176.300 -0.324 0.000 1.126 68 R CA 1.965 57.547 56.100 -0.865 0.000 0.963 68 R CB -0.527 29.378 30.300 -0.658 0.000 0.858 68 R HN 0.486 nan 8.270 nan 0.000 0.435 69 T N 1.585 116.063 114.554 -0.127 0.000 2.737 69 T HA -0.131 4.216 4.350 -0.005 0.000 0.265 69 T C 1.614 176.317 174.700 0.006 0.000 1.038 69 T CA 1.191 63.267 62.100 -0.040 0.000 1.144 69 T CB -0.200 68.660 68.868 -0.013 0.000 0.866 69 T HN 0.154 nan 8.240 nan 0.000 0.434 70 L N 0.705 121.960 121.223 0.053 0.000 2.093 70 L HA 0.113 4.450 4.340 -0.005 0.000 0.208 70 L C 1.979 178.973 176.870 0.206 0.000 1.085 70 L CA 1.504 56.419 54.840 0.125 0.000 0.755 70 L CB -0.874 41.289 42.059 0.172 0.000 0.904 70 L HN 0.248 nan 8.230 nan 0.000 0.435 71 F N 0.566 120.562 119.950 0.077 0.000 2.075 71 F HA -0.241 4.288 4.527 0.003 0.000 0.297 71 F C 2.279 178.032 175.800 -0.077 0.000 1.113 71 F CA 1.985 60.072 58.000 0.145 0.000 1.218 71 F CB -0.488 38.574 39.000 0.103 0.000 0.984 71 F HN 0.216 nan 8.300 nan 0.000 0.472 72 N N 0.538 119.221 118.700 -0.028 0.000 2.149 72 N HA -0.198 4.539 4.740 -0.005 0.000 0.188 72 N C 1.804 177.200 175.510 -0.189 0.000 1.019 72 N CA 1.693 54.660 53.050 -0.139 0.000 0.857 72 N CB -0.625 37.880 38.487 0.030 0.000 0.997 72 N HN 0.555 nan 8.380 nan 0.000 0.426 73 Q N 0.205 119.932 119.800 -0.122 0.000 2.046 73 Q HA -0.028 4.309 4.340 -0.005 0.000 0.200 73 Q C 2.150 178.028 176.000 -0.203 0.000 0.975 73 Q CA 1.043 56.777 55.803 -0.114 0.000 0.836 73 Q CB -0.069 28.632 28.738 -0.063 0.000 0.896 73 Q HN 0.131 nan 8.270 nan 0.000 0.428 74 V N 0.838 120.582 119.914 -0.285 0.000 2.295 74 V HA -0.283 3.834 4.120 -0.005 0.000 0.246 74 V C 2.267 178.045 176.094 -0.526 0.000 1.049 74 V CA 1.463 63.493 62.300 -0.449 0.000 1.024 74 V CB -0.433 30.941 31.823 -0.749 0.000 0.648 74 V HN 0.434 nan 8.190 nan 0.000 0.447 75 M N -0.407 118.774 119.600 -0.698 0.000 2.159 75 M HA -0.175 4.302 4.480 -0.005 0.000 0.263 75 M C 2.192 178.329 176.300 -0.273 0.000 1.063 75 M CA 1.747 56.594 55.300 -0.755 0.000 1.110 75 M CB -1.234 30.294 32.600 -1.787 0.000 1.374 75 M HN 0.571 nan 8.290 nan 0.000 0.411 76 E N 0.557 120.639 120.200 -0.197 0.000 2.051 76 E HA -0.273 4.074 4.350 -0.005 0.000 0.192 76 E C 2.015 178.601 176.600 -0.023 0.000 0.991 76 E CA 1.627 58.029 56.400 0.004 0.000 0.799 76 E CB 0.041 29.739 29.700 -0.003 0.000 0.748 76 E HN 0.210 nan 8.360 nan 0.000 0.449 77 K N 1.351 121.684 120.400 -0.112 0.000 2.097 77 K HA -0.211 4.106 4.320 -0.005 0.000 0.206 77 K C 1.956 178.456 176.600 -0.166 0.000 1.049 77 K CA 1.995 58.208 56.287 -0.124 0.000 0.933 77 K CB -0.256 32.154 32.500 -0.151 0.000 0.717 77 K HN 0.266 nan 8.250 nan 0.000 0.442 78 E N -1.258 118.789 120.200 -0.254 0.000 2.072 78 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 78 E C 0.849 177.155 176.600 -0.489 0.000 0.985 78 E CA 1.135 57.281 56.400 -0.425 0.000 0.801 78 E CB -0.084 29.244 29.700 -0.620 0.000 0.750 78 E HN 0.383 nan 8.360 nan 0.000 0.452 79 F N 1.033 120.933 119.950 -0.082 0.000 2.727 79 F HA 0.153 4.676 4.527 -0.007 0.000 0.302 79 F C 1.661 177.443 175.800 -0.031 0.000 1.097 79 F CA 0.307 58.286 58.000 -0.035 0.000 1.330 79 F CB 0.267 39.305 39.000 0.063 0.000 1.084 79 F HN 0.133 nan 8.300 nan 0.000 0.578 80 E N 0.310 120.556 120.200 0.076 0.000 2.265 80 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 80 E C 0.903 177.515 176.600 0.019 0.000 0.996 80 E CA 1.539 57.965 56.400 0.043 0.000 0.832 80 E CB -0.574 29.128 29.700 0.004 0.000 0.756 80 E HN 0.423 nan 8.360 nan 0.000 0.491 81 D N 0.008 120.404 120.400 -0.005 0.000 2.349 81 D HA 0.053 4.690 4.640 -0.005 0.000 0.224 81 D C 1.435 177.737 176.300 0.003 0.000 1.029 81 D CA 0.637 54.629 54.000 -0.015 0.000 0.879 81 D CB 0.135 40.908 40.800 -0.044 0.000 0.906 81 D HN 0.354 nan 8.370 nan 0.000 0.528 82 G N 0.168 108.988 108.800 0.033 0.000 2.184 82 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.264 82 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.264 82 G C 0.217 175.130 174.900 0.022 0.000 0.975 82 G CA 0.273 45.393 45.100 0.033 0.000 0.642 82 G HN 0.464 nan 8.290 nan 0.000 0.536 83 I N 1.239 121.813 120.570 0.008 0.000 2.395 83 I HA 0.499 4.666 4.170 -0.005 0.000 0.289 83 I C 0.471 176.560 176.117 -0.047 0.000 1.023 83 I CA -0.337 60.941 61.300 -0.036 0.000 1.350 83 I CB 0.996 38.960 38.000 -0.059 0.000 1.409 83 I HN 0.010 nan 8.210 nan 0.000 0.507 84 I N 6.325 126.749 120.570 -0.242 0.000 2.499 84 I HA 0.355 4.522 4.170 -0.005 0.000 0.288 84 I C -0.973 174.535 176.117 -1.015 0.000 1.048 84 I CA -0.586 60.386 61.300 -0.548 0.000 1.062 84 I CB 1.912 39.380 38.000 -0.887 0.000 1.238 84 I HN 0.668 nan 8.210 nan 0.000 0.426 85 N N 2.449 120.666 118.700 -0.805 0.000 2.825 85 N HA 0.322 5.059 4.740 -0.005 0.000 0.253 85 N C -0.356 174.936 175.510 -0.363 0.000 1.426 85 N CA -1.014 51.639 53.050 -0.662 0.000 0.851 85 N CB 0.637 39.062 38.487 -0.104 0.000 1.470 85 N HN 0.546 nan 8.380 nan 0.000 0.517 86 W N -0.294 121.080 121.300 0.123 0.000 2.342 86 W HA 0.033 4.689 4.660 -0.007 0.000 0.297 86 W C 2.219 178.921 176.519 0.305 0.000 1.213 86 W CA 0.939 58.494 57.345 0.349 0.000 1.251 86 W CB -0.222 29.654 29.460 0.693 0.000 1.136 86 W HN 0.830 nan 8.180 nan 0.000 0.526 87 G N 0.488 109.598 108.800 0.517 0.000 2.446 87 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.217 87 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.217 87 G C 1.504 176.529 174.900 0.208 0.000 1.168 87 G CA 0.941 46.256 45.100 0.359 0.000 0.771 87 G HN 0.191 nan 8.290 nan 0.000 0.551 88 R N -0.275 120.303 120.500 0.131 0.000 2.092 88 R HA 0.095 4.432 4.340 -0.005 0.000 0.231 88 R C 2.592 179.045 176.300 0.255 0.000 1.119 88 R CA 0.885 57.033 56.100 0.079 0.000 0.970 88 R CB -0.353 29.920 30.300 -0.045 0.000 0.864 88 R HN 0.384 nan 8.270 nan 0.000 0.440 89 I N 0.283 121.031 120.570 0.297 0.000 2.394 89 I HA -0.233 3.934 4.170 -0.005 0.000 0.251 89 I C 2.129 178.503 176.117 0.429 0.000 1.136 89 I CA 0.924 62.449 61.300 0.374 0.000 1.425 89 I CB -0.064 38.157 38.000 0.368 0.000 1.079 89 I HN -0.030 nan 8.210 nan 0.000 0.425 90 V N 0.834 120.949 119.914 0.335 0.000 2.427 90 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 90 V C 2.669 178.889 176.094 0.209 0.000 1.051 90 V CA 2.396 64.837 62.300 0.235 0.000 1.048 90 V CB -1.044 30.810 31.823 0.053 0.000 0.666 90 V HN 0.649 nan 8.190 nan 0.000 0.456 91 T N -1.852 112.801 114.554 0.166 0.000 3.007 91 T HA -0.069 4.278 4.350 -0.005 0.000 0.270 91 T C 1.737 176.534 174.700 0.161 0.000 1.107 91 T CA 1.188 63.360 62.100 0.121 0.000 1.118 91 T CB -0.443 68.448 68.868 0.037 0.000 0.889 91 T HN 0.426 nan 8.240 nan 0.000 0.506 92 I N -0.282 120.398 120.570 0.183 0.000 2.202 92 I HA -0.032 4.135 4.170 -0.005 0.000 0.242 92 I C 2.154 178.330 176.117 0.099 0.000 1.091 92 I CA 1.401 62.790 61.300 0.148 0.000 1.368 92 I CB -0.450 37.600 38.000 0.082 0.000 1.058 92 I HN 0.162 nan 8.210 nan 0.000 0.410 93 F N 1.057 121.065 119.950 0.097 0.000 2.146 93 F HA -0.140 4.379 4.527 -0.013 0.000 0.298 93 F C 2.662 178.429 175.800 -0.055 0.000 1.096 93 F CA 1.268 59.219 58.000 -0.083 0.000 1.275 93 F CB -0.836 37.908 39.000 -0.426 0.000 1.008 93 F HN -0.018 nan 8.300 nan 0.000 0.480 94 A N -0.072 122.830 122.820 0.136 0.000 1.883 94 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 94 A C 2.103 179.855 177.584 0.280 0.000 1.186 94 A CA 1.650 53.800 52.037 0.189 0.000 0.624 94 A CB -1.419 17.663 19.000 0.135 0.000 0.822 94 A HN 0.361 nan 8.150 nan 0.000 0.444 95 F N 0.949 120.982 119.950 0.137 0.000 2.171 95 F HA -0.162 4.367 4.527 0.005 0.000 0.300 95 F C 2.304 178.237 175.800 0.221 0.000 1.090 95 F CA 1.942 60.034 58.000 0.154 0.000 1.293 95 F CB -0.233 38.841 39.000 0.123 0.000 1.013 95 F HN 0.532 nan 8.300 nan 0.000 0.486 96 E N -0.478 119.875 120.200 0.255 0.000 2.110 96 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 96 E C 2.432 179.077 176.600 0.076 0.000 0.988 96 E CA 1.207 57.679 56.400 0.120 0.000 0.804 96 E CB -0.743 29.012 29.700 0.091 0.000 0.745 96 E HN 0.445 nan 8.360 nan 0.000 0.458 97 G N 1.362 110.302 108.800 0.234 0.000 2.408 97 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 97 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 97 G C 1.612 176.528 174.900 0.026 0.000 1.150 97 G CA 0.793 46.002 45.100 0.182 0.000 0.776 97 G HN 0.268 nan 8.290 nan 0.000 0.542 98 I N 0.218 120.768 120.570 -0.032 0.000 2.252 98 I HA -0.088 4.078 4.170 -0.005 0.000 0.245 98 I C 2.677 178.683 176.117 -0.185 0.000 1.102 98 I CA 0.550 61.779 61.300 -0.120 0.000 1.385 98 I CB -0.158 37.736 38.000 -0.176 0.000 1.064 98 I HN 0.123 nan 8.210 nan 0.000 0.414 99 L N 0.004 121.061 121.223 -0.277 0.000 2.046 99 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 99 L C 2.598 179.426 176.870 -0.070 0.000 1.077 99 L CA 1.209 55.938 54.840 -0.184 0.000 0.747 99 L CB -0.359 41.615 42.059 -0.141 0.000 0.896 99 L HN 0.225 nan 8.230 nan 0.000 0.432 100 I N 0.057 120.583 120.570 -0.073 0.000 2.286 100 I HA -0.290 3.877 4.170 -0.005 0.000 0.248 100 I C 2.440 178.501 176.117 -0.092 0.000 1.115 100 I CA 1.638 62.886 61.300 -0.086 0.000 1.392 100 I CB -0.200 37.698 38.000 -0.169 0.000 1.065 100 I HN 0.101 nan 8.210 nan 0.000 0.418 101 K N 0.095 120.445 120.400 -0.083 0.000 2.026 101 K HA -0.195 4.122 4.320 -0.005 0.000 0.208 101 K C 2.127 178.706 176.600 -0.035 0.000 1.048 101 K CA 1.623 57.873 56.287 -0.062 0.000 0.929 101 K CB -0.177 32.300 32.500 -0.039 0.000 0.713 101 K HN 0.286 nan 8.250 nan 0.000 0.439 102 K N 0.556 120.936 120.400 -0.033 0.000 2.097 102 K HA -0.124 4.193 4.320 -0.005 0.000 0.205 102 K C 2.066 178.672 176.600 0.010 0.000 1.050 102 K CA 0.765 57.045 56.287 -0.013 0.000 0.938 102 K CB -0.106 32.382 32.500 -0.021 0.000 0.718 102 K HN -0.002 nan 8.250 nan 0.000 0.442 103 L N 1.219 122.455 121.223 0.022 0.000 2.056 103 L HA -0.124 4.213 4.340 -0.005 0.000 0.207 103 L C 2.044 178.962 176.870 0.079 0.000 1.078 103 L CA 1.223 56.103 54.840 0.066 0.000 0.749 103 L CB -0.461 41.666 42.059 0.113 0.000 0.901 103 L HN 0.094 nan 8.230 nan 0.000 0.433 104 L N -0.519 120.735 121.223 0.052 0.000 2.079 104 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 104 L C 2.606 179.499 176.870 0.039 0.000 1.081 104 L CA 1.928 56.798 54.840 0.051 0.000 0.752 104 L CB -0.586 41.455 42.059 -0.029 0.000 0.896 104 L HN 0.302 nan 8.230 nan 0.000 0.433 105 R N -0.809 119.704 120.500 0.022 0.000 2.112 105 R HA 0.041 4.378 4.340 -0.005 0.000 0.216 105 R C 2.055 178.369 176.300 0.023 0.000 1.080 105 R CA 1.526 57.636 56.100 0.018 0.000 0.996 105 R CB -0.180 30.125 30.300 0.009 0.000 0.902 105 R HN 0.585 nan 8.270 nan 0.000 0.449 106 Q N -0.355 119.461 119.800 0.027 0.000 2.384 106 Q HA 0.095 4.432 4.340 -0.005 0.000 0.207 106 Q C -0.130 175.889 176.000 0.032 0.000 0.904 106 Q CA -0.149 55.670 55.803 0.027 0.000 0.933 106 Q CB 0.510 29.262 28.738 0.024 0.000 1.077 106 Q HN 0.298 nan 8.270 nan 0.000 0.522 107 Q N 1.677 121.503 119.800 0.043 0.000 2.239 107 Q HA -0.031 4.306 4.340 -0.005 0.000 0.286 107 Q C 0.627 176.645 176.000 0.029 0.000 1.102 107 Q CA -0.069 55.760 55.803 0.043 0.000 0.936 107 Q CB 0.468 29.242 28.738 0.060 0.000 1.127 107 Q HN 0.361 nan 8.270 nan 0.000 0.380 108 I N 3.037 123.621 120.570 0.023 0.000 2.163 108 I HA -0.214 3.953 4.170 -0.005 0.000 0.243 108 I C 0.859 176.982 176.117 0.011 0.000 1.085 108 I CA 1.147 62.456 61.300 0.016 0.000 1.347 108 I CB -0.046 37.962 38.000 0.013 0.000 1.044 108 I HN 0.659 nan 8.210 nan 0.000 0.408 109 A N 1.419 124.243 122.820 0.007 0.000 2.838 109 A HA 0.439 4.756 4.320 -0.005 0.000 0.337 109 A C -2.253 175.326 177.584 -0.008 0.000 1.383 109 A CA -1.341 50.695 52.037 -0.002 0.000 0.985 109 A CB -0.536 18.461 19.000 -0.006 0.000 1.157 109 A HN -0.004 nan 8.150 nan 0.000 0.497 110 P HA -0.025 nan 4.420 nan 0.000 0.221 110 P C -0.687 176.590 177.300 -0.039 0.000 1.287 110 P CA 0.692 63.791 63.100 -0.001 0.000 1.317 110 P CB -0.135 31.575 31.700 0.017 0.000 1.721 111 D N 2.363 122.710 120.400 -0.088 0.000 2.456 111 D HA 0.023 4.660 4.640 -0.005 0.000 0.219 111 D C 0.835 176.960 176.300 -0.293 0.000 1.126 111 D CA -0.461 53.455 54.000 -0.141 0.000 0.890 111 D CB 0.446 41.171 40.800 -0.126 0.000 1.025 111 D HN -0.072 nan 8.370 nan 0.000 0.511 112 V N 3.037 122.817 119.914 -0.222 0.000 3.456 112 V HA -0.078 4.039 4.120 -0.005 0.000 0.271 112 V C 0.812 176.671 176.094 -0.391 0.000 1.242 112 V CA 1.030 63.163 62.300 -0.278 0.000 1.209 112 V CB -0.994 30.823 31.823 -0.010 0.000 0.961 112 V HN 0.515 nan 8.190 nan 0.000 0.521 113 D N -0.732 119.409 120.400 -0.431 0.000 2.940 113 D HA 0.106 4.743 4.640 -0.005 0.000 0.366 113 D C 1.321 177.450 176.300 -0.285 0.000 1.446 113 D CA 0.714 54.547 54.000 -0.279 0.000 0.780 113 D CB 0.418 41.139 40.800 -0.130 0.000 1.206 113 D HN 0.399 nan 8.370 nan 0.000 0.454 114 T N -3.047 111.206 114.554 -0.502 0.000 2.985 114 T HA 0.030 4.377 4.350 -0.005 0.000 0.254 114 T C 1.247 175.862 174.700 -0.141 0.000 1.021 114 T CA -0.041 61.898 62.100 -0.268 0.000 0.957 114 T CB -0.415 68.315 68.868 -0.231 0.000 1.047 114 T HN -0.017 nan 8.240 nan 0.000 0.511 115 Y N 2.211 122.489 120.300 -0.036 0.000 2.509 115 Y HA 0.300 4.819 4.550 -0.051 0.000 0.293 115 Y C 2.215 178.058 175.900 -0.095 0.000 1.133 115 Y CA -0.316 57.736 58.100 -0.080 0.000 1.283 115 Y CB -0.381 38.032 38.460 -0.077 0.000 1.001 115 Y HN 0.128 nan 8.280 nan 0.000 0.555 116 K N 0.042 120.488 120.400 0.076 0.000 2.243 116 K HA -0.059 4.258 4.320 -0.005 0.000 0.201 116 K C 1.840 178.534 176.600 0.157 0.000 1.051 116 K CA 0.508 56.869 56.287 0.124 0.000 0.970 116 K CB -0.015 32.584 32.500 0.166 0.000 0.755 116 K HN 0.246 nan 8.250 nan 0.000 0.465 117 E N 1.131 121.368 120.200 0.063 0.000 2.152 117 E HA 0.012 4.359 4.350 -0.005 0.000 0.192 117 E C 1.970 178.489 176.600 -0.136 0.000 0.983 117 E CA 0.414 56.861 56.400 0.079 0.000 0.818 117 E CB 0.079 29.827 29.700 0.080 0.000 0.758 117 E HN 0.250 nan 8.360 nan 0.000 0.467 118 I N 0.362 120.707 120.570 -0.375 0.000 2.202 118 I HA -0.232 3.935 4.170 -0.005 0.000 0.242 118 I C 2.268 177.778 176.117 -1.011 0.000 1.091 118 I CA 0.787 61.413 61.300 -1.124 0.000 1.368 118 I CB -0.186 37.509 38.000 -0.508 0.000 1.058 118 I HN -0.030 nan 8.210 nan 0.000 0.410 119 S N -0.065 115.366 115.700 -0.449 0.000 2.399 119 S HA -0.235 4.232 4.470 -0.005 0.000 0.231 119 S C 1.882 176.374 174.600 -0.179 0.000 1.022 119 S CA 1.248 59.217 58.200 -0.385 0.000 0.983 119 S CB -0.437 62.446 63.200 -0.529 0.000 0.803 119 S HN 0.432 nan 8.310 nan 0.000 0.480 120 Y N 2.332 122.627 120.300 -0.007 0.000 2.133 120 Y HA -0.185 4.359 4.550 -0.010 0.000 0.287 120 Y C 1.935 177.949 175.900 0.190 0.000 1.134 120 Y CA 1.819 60.091 58.100 0.285 0.000 1.133 120 Y CB -0.513 38.131 38.460 0.307 0.000 0.987 120 Y HN 0.375 nan 8.280 nan 0.000 0.502 121 F N -2.111 117.959 119.950 0.201 0.000 2.502 121 F HA 0.063 4.592 4.527 0.003 0.000 0.298 121 F C 1.763 177.509 175.800 -0.090 0.000 1.111 121 F CA 0.466 58.519 58.000 0.087 0.000 1.445 121 F CB -1.666 37.413 39.000 0.132 0.000 1.081 121 F HN -0.126 nan 8.300 nan 0.000 0.558 122 V N 1.256 121.024 119.914 -0.243 0.000 2.323 122 V HA -0.186 3.931 4.120 -0.005 0.000 0.244 122 V C 2.933 179.004 176.094 -0.039 0.000 1.041 122 V CA 1.744 63.904 62.300 -0.234 0.000 1.025 122 V CB -1.288 30.260 31.823 -0.458 0.000 0.656 122 V HN 0.511 nan 8.190 nan 0.000 0.451 123 A N 0.040 122.725 122.820 -0.225 0.000 1.883 123 A HA -0.313 4.004 4.320 -0.005 0.000 0.217 123 A C 2.254 179.678 177.584 -0.267 0.000 1.186 123 A CA 2.225 54.017 52.037 -0.408 0.000 0.624 123 A CB -0.648 17.774 19.000 -0.964 0.000 0.822 123 A HN 0.676 nan 8.150 nan 0.000 0.444 124 E N -1.257 118.888 120.200 -0.091 0.000 2.070 124 E HA -0.265 4.082 4.350 -0.005 0.000 0.197 124 E C 1.790 178.493 176.600 0.171 0.000 1.004 124 E CA 1.779 58.288 56.400 0.181 0.000 0.805 124 E CB -0.376 29.443 29.700 0.198 0.000 0.744 124 E HN 0.583 nan 8.360 nan 0.000 0.451 125 F N 1.172 121.224 119.950 0.171 0.000 2.075 125 F HA -0.134 4.390 4.527 -0.006 0.000 0.297 125 F C 2.042 177.860 175.800 0.030 0.000 1.113 125 F CA 1.754 59.850 58.000 0.159 0.000 1.218 125 F CB -0.255 38.950 39.000 0.341 0.000 0.984 125 F HN 0.027 nan 8.300 nan 0.000 0.472 126 I N -0.321 120.291 120.570 0.069 0.000 2.127 126 I HA -0.366 3.801 4.170 -0.005 0.000 0.241 126 I C 2.464 178.522 176.117 -0.099 0.000 1.075 126 I CA 1.799 63.080 61.300 -0.032 0.000 1.334 126 I CB -0.532 37.550 38.000 0.137 0.000 1.040 126 I HN 0.304 nan 8.210 nan 0.000 0.405 127 M N 1.358 120.946 119.600 -0.020 0.000 2.065 127 M HA -0.233 4.243 4.480 -0.005 0.000 0.259 127 M C 1.882 178.159 176.300 -0.039 0.000 1.071 127 M CA 2.039 57.359 55.300 0.034 0.000 1.109 127 M CB -0.577 32.104 32.600 0.135 0.000 1.313 127 M HN 0.127 nan 8.290 nan 0.000 0.408 128 N N 0.059 118.709 118.700 -0.084 0.000 2.396 128 N HA -0.060 4.677 4.740 -0.005 0.000 0.180 128 N C 0.877 176.241 175.510 -0.243 0.000 1.028 128 N CA 1.069 54.047 53.050 -0.120 0.000 0.893 128 N CB -0.461 37.980 38.487 -0.077 0.000 0.967 128 N HN 0.558 nan 8.380 nan 0.000 0.440 129 N N -0.892 117.533 118.700 -0.458 0.000 2.273 129 N HA 0.031 4.768 4.740 -0.005 0.000 0.192 129 N C 0.829 176.067 175.510 -0.453 0.000 1.132 129 N CA 0.718 53.429 53.050 -0.564 0.000 0.887 129 N CB 0.856 38.665 38.487 -1.131 0.000 1.048 129 N HN 0.328 nan 8.380 nan 0.000 0.490 130 T N -4.242 110.099 114.554 -0.354 0.000 3.130 130 T HA 0.185 4.532 4.350 -0.005 0.000 0.288 130 T C 1.709 176.380 174.700 -0.048 0.000 0.936 130 T CA 0.300 62.263 62.100 -0.228 0.000 0.897 130 T CB 0.198 68.871 68.868 -0.324 0.000 1.178 130 T HN -0.016 nan 8.240 nan 0.000 0.543 131 G N 2.078 110.854 108.800 -0.039 0.000 2.469 131 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.219 131 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.219 131 G C 1.331 176.247 174.900 0.026 0.000 1.150 131 G CA 1.080 46.199 45.100 0.032 0.000 0.763 131 G HN 0.627 nan 8.290 nan 0.000 0.561 132 E N -0.964 119.243 120.200 0.013 0.000 2.072 132 E HA -0.107 4.240 4.350 -0.005 0.000 0.190 132 E C 2.058 178.654 176.600 -0.006 0.000 0.982 132 E CA 0.684 57.086 56.400 0.002 0.000 0.803 132 E CB -0.232 29.468 29.700 0.001 0.000 0.755 132 E HN 0.650 nan 8.360 nan 0.000 0.453 133 W N 1.612 122.816 121.300 -0.160 0.000 2.358 133 W HA -0.151 4.505 4.660 -0.006 0.000 0.303 133 W C 1.792 178.145 176.519 -0.277 0.000 1.208 133 W CA 1.269 58.493 57.345 -0.203 0.000 1.274 133 W CB -0.116 29.203 29.460 -0.234 0.000 1.138 133 W HN -0.064 nan 8.180 nan 0.000 0.515 134 I N 0.430 121.026 120.570 0.042 0.000 2.127 134 I HA -0.380 3.786 4.170 -0.005 0.000 0.241 134 I C 2.839 178.804 176.117 -0.253 0.000 1.075 134 I CA 1.908 63.092 61.300 -0.193 0.000 1.334 134 I CB -0.722 37.211 38.000 -0.111 0.000 1.040 134 I HN 0.002 nan 8.210 nan 0.000 0.405 135 R N 0.900 121.313 120.500 -0.144 0.000 2.080 135 R HA -0.239 4.098 4.340 -0.005 0.000 0.236 135 R C 2.244 178.435 176.300 -0.181 0.000 1.137 135 R CA 1.922 57.956 56.100 -0.110 0.000 0.943 135 R CB -0.258 30.008 30.300 -0.057 0.000 0.846 135 R HN 0.465 nan 8.270 nan 0.000 0.431 136 Q N -0.391 119.252 119.800 -0.261 0.000 2.291 136 Q HA -0.064 4.273 4.340 -0.005 0.000 0.206 136 Q C 0.726 176.482 176.000 -0.407 0.000 0.976 136 Q CA 0.850 56.474 55.803 -0.298 0.000 0.875 136 Q CB 0.057 28.610 28.738 -0.307 0.000 0.927 136 Q HN 0.409 nan 8.270 nan 0.000 0.450 137 N N -0.817 117.519 118.700 -0.607 0.000 2.273 137 N HA 0.098 4.835 4.740 -0.005 0.000 0.231 137 N C 0.254 175.660 175.510 -0.174 0.000 1.134 137 N CA 0.664 53.359 53.050 -0.592 0.000 0.856 137 N CB 1.537 39.188 38.487 -1.392 0.000 1.068 137 N HN 0.346 nan 8.380 nan 0.000 0.510 138 G N 0.331 109.069 108.800 -0.103 0.000 2.159 138 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.227 138 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.227 138 G C 0.571 175.516 174.900 0.075 0.000 0.986 138 G CA 0.168 45.278 45.100 0.016 0.000 0.651 138 G HN 0.679 nan 8.290 nan 0.000 0.523 139 G N -1.329 107.511 108.800 0.067 0.000 2.682 139 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.256 139 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.256 139 G C 0.819 175.782 174.900 0.105 0.000 1.333 139 G CA 0.765 45.900 45.100 0.058 0.000 0.904 139 G HN 0.999 nan 8.290 nan 0.000 0.569 140 W N -0.157 121.263 121.300 0.199 0.000 2.407 140 W HA 0.151 4.812 4.660 0.001 0.000 0.305 140 W C 2.853 179.437 176.519 0.108 0.000 1.196 140 W CA 1.390 58.836 57.345 0.169 0.000 1.311 140 W CB -0.199 29.378 29.460 0.195 0.000 1.135 140 W HN 0.698 nan 8.180 nan 0.000 0.514 141 E N 0.019 120.379 120.200 0.267 0.000 2.072 141 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 141 E C 1.352 178.004 176.600 0.086 0.000 0.985 141 E CA 0.978 57.478 56.400 0.167 0.000 0.801 141 E CB -0.467 29.307 29.700 0.123 0.000 0.750 141 E HN 0.360 nan 8.360 nan 0.000 0.452 142 N N -0.284 118.458 118.700 0.070 0.000 2.236 142 N HA 0.042 4.779 4.740 -0.005 0.000 0.196 142 N C 1.078 176.612 175.510 0.041 0.000 1.114 142 N CA 0.467 53.539 53.050 0.038 0.000 0.859 142 N CB 1.339 39.844 38.487 0.029 0.000 0.982 142 N HN 0.132 nan 8.380 nan 0.000 0.493 143 G N 0.104 108.941 108.800 0.061 0.000 2.621 143 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.209 143 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.209 143 G C 0.975 175.667 174.900 -0.347 0.000 1.379 143 G CA -0.122 45.061 45.100 0.138 0.000 0.766 143 G HN 0.102 nan 8.290 nan 0.000 0.599 144 F N 1.927 121.216 119.950 -1.102 0.000 2.026 144 F HA -0.119 4.406 4.527 -0.003 0.000 0.296 144 F C 2.712 178.289 175.800 -0.373 0.000 1.133 144 F CA 2.055 59.258 58.000 -1.329 0.000 1.188 144 F CB -0.539 37.793 39.000 -1.112 0.000 0.968 144 F HN -0.008 nan 8.300 nan 0.000 0.476 145 V N 1.053 120.815 119.914 -0.253 0.000 2.332 145 V HA -0.334 3.783 4.120 -0.005 0.000 0.248 145 V C 2.535 178.489 176.094 -0.234 0.000 1.055 145 V CA 2.136 64.304 62.300 -0.219 0.000 1.038 145 V CB -0.789 31.055 31.823 0.036 0.000 0.651 145 V HN 0.267 nan 8.190 nan 0.000 0.450 146 K N 0.397 120.689 120.400 -0.179 0.000 2.097 146 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 146 K C 2.104 178.575 176.600 -0.215 0.000 1.049 146 K CA 1.537 57.737 56.287 -0.145 0.000 0.933 146 K CB -0.382 32.065 32.500 -0.088 0.000 0.717 146 K HN 0.506 nan 8.250 nan 0.000 0.442 147 K N -0.479 119.731 120.400 -0.318 0.000 2.167 147 K HA -0.017 4.300 4.320 -0.005 0.000 0.203 147 K C 1.255 177.446 176.600 -0.681 0.000 1.052 147 K CA 0.861 56.880 56.287 -0.447 0.000 0.956 147 K CB 0.131 32.362 32.500 -0.449 0.000 0.735 147 K HN -0.013 nan 8.250 nan 0.000 0.451 148 F N 1.719 121.357 119.950 -0.520 0.000 2.704 148 F HA 0.143 4.669 4.527 -0.001 0.000 0.304 148 F C 0.349 175.968 175.800 -0.302 0.000 1.094 148 F CA -0.650 57.080 58.000 -0.450 0.000 1.275 148 F CB 0.347 38.907 39.000 -0.733 0.000 1.073 148 F HN 0.052 nan 8.300 nan 0.000 0.586 149 E N 1.702 121.816 120.200 -0.144 0.000 2.408 149 E HA 0.199 4.546 4.350 -0.005 0.000 0.259 149 E C -2.109 174.461 176.600 -0.050 0.000 1.110 149 E CA -1.555 54.801 56.400 -0.073 0.000 0.929 149 E CB -0.150 29.508 29.700 -0.071 0.000 0.971 149 E HN 0.007 nan 8.360 nan 0.000 0.438 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 150 P CB 0.000 31.699 31.700 -0.002 0.000 0.726