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 2rfl_1_B DATA FIRST_RESID 5 DATA SEQUENCE FPTRVYLLRH AKAAWAAPGE RDFDRGLNEA GFAEAEIIAD LAADRRYRPD DATA SEQUENCE LILSSTAARC RQTTQAWQRA FNXGIDIVYI DEXYNARSET YLSLIAAQTE DATA SEQUENCE VQSVXLVGHN PTXEATLEAX IGEDLLHAAL PSGFPTSGLA VLDQDXXXXX DATA SEQUENCE XXXRWRLIDF LAP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.833 175.800 0.055 0.000 0.967 5 F CA 0.000 58.017 58.000 0.028 0.000 1.383 5 F CB 0.000 39.011 39.000 0.019 0.000 1.145 6 P HA 0.170 nan 4.420 nan 0.000 0.267 6 P C 0.766 178.134 177.300 0.112 0.000 1.209 6 P CA 0.230 63.321 63.100 -0.015 0.000 0.763 6 P CB 0.679 32.382 31.700 0.004 0.000 0.816 7 T N 0.725 115.269 114.554 -0.017 0.000 3.044 7 T HA 0.050 4.442 4.350 0.069 0.000 0.255 7 T C 0.762 175.530 174.700 0.113 0.000 1.073 7 T CA 0.138 62.273 62.100 0.059 0.000 1.125 7 T CB 0.099 68.999 68.868 0.054 0.000 0.908 7 T HN 0.242 nan 8.240 nan 0.000 0.480 8 R N 0.942 121.430 120.500 -0.020 0.000 2.393 8 R HA 0.612 4.994 4.340 0.069 0.000 0.310 8 R C -1.739 174.417 176.300 -0.240 0.000 0.968 8 R CA -0.514 55.512 56.100 -0.123 0.000 0.867 8 R CB 1.451 31.600 30.300 -0.251 0.000 1.124 8 R HN 0.129 nan 8.270 nan 0.000 0.450 9 V N 5.370 125.065 119.914 -0.365 0.000 2.540 9 V HA 0.411 4.572 4.120 0.069 0.000 0.302 9 V C -1.217 174.534 176.094 -0.572 0.000 1.035 9 V CA -0.754 61.268 62.300 -0.464 0.000 0.873 9 V CB 1.610 33.079 31.823 -0.589 0.000 0.992 9 V HN 0.696 nan 8.190 nan 0.000 0.428 10 Y N 4.432 124.602 120.300 -0.217 0.000 2.328 10 Y HA 0.629 5.223 4.550 0.074 0.000 0.336 10 Y C -0.063 175.703 175.900 -0.222 0.000 0.960 10 Y CA -0.736 57.233 58.100 -0.218 0.000 1.134 10 Y CB 1.563 39.886 38.460 -0.228 0.000 1.166 10 Y HN 0.432 nan 8.280 nan 0.000 0.464 11 L N 5.565 126.777 121.223 -0.019 0.000 2.257 11 L HA 0.422 4.804 4.340 0.069 0.000 0.290 11 L C -0.919 175.971 176.870 0.033 0.000 1.044 11 L CA -0.629 54.206 54.840 -0.009 0.000 0.810 11 L CB 0.939 43.037 42.059 0.066 0.000 1.193 11 L HN 0.454 nan 8.230 nan 0.000 0.425 12 L N 4.951 126.108 121.223 -0.110 0.000 2.319 12 L HA 0.464 4.845 4.340 0.069 0.000 0.281 12 L C -0.114 176.689 176.870 -0.112 0.000 1.005 12 L CA -0.160 54.625 54.840 -0.092 0.000 0.828 12 L CB 1.322 43.216 42.059 -0.275 0.000 1.227 12 L HN 0.529 nan 8.230 nan 0.000 0.415 13 R N 3.928 124.417 120.500 -0.018 0.000 2.410 13 R HA 0.270 4.652 4.340 0.069 0.000 0.288 13 R C -0.272 175.956 176.300 -0.119 0.000 1.051 13 R CA -0.591 55.429 56.100 -0.133 0.000 1.021 13 R CB 0.541 30.761 30.300 -0.133 0.000 1.032 13 R HN 0.856 nan 8.270 nan 0.000 0.481 14 H N 1.350 120.354 119.070 -0.110 0.000 3.058 14 H HA 0.003 4.598 4.556 0.065 0.000 0.347 14 H C -0.653 174.670 175.328 -0.009 0.000 1.087 14 H CA 0.334 56.328 56.048 -0.089 0.000 1.375 14 H CB 0.253 29.921 29.762 -0.158 0.000 1.312 14 H HN 0.636 nan 8.280 nan 0.000 0.607 15 A N 2.800 125.654 122.820 0.057 0.000 2.249 15 A HA 0.222 4.584 4.320 0.069 0.000 0.281 15 A C 0.453 178.073 177.584 0.061 0.000 1.127 15 A CA -0.668 51.387 52.037 0.030 0.000 0.833 15 A CB 0.211 19.230 19.000 0.032 0.000 1.140 15 A HN 0.838 nan 8.150 nan 0.000 0.502 16 K N 0.233 120.657 120.400 0.040 0.000 2.453 16 K HA 0.297 4.658 4.320 0.069 0.000 0.280 16 K C 0.104 176.737 176.600 0.055 0.000 1.045 16 K CA 0.242 56.572 56.287 0.071 0.000 1.059 16 K CB 0.020 32.562 32.500 0.071 0.000 0.901 16 K HN 0.707 nan 8.250 nan 0.000 0.475 17 A N 3.570 126.470 122.820 0.133 0.000 2.302 17 A HA 0.557 4.919 4.320 0.069 0.000 0.285 17 A C -0.151 177.485 177.584 0.086 0.000 1.105 17 A CA -0.370 51.717 52.037 0.083 0.000 0.816 17 A CB 0.872 19.945 19.000 0.122 0.000 1.067 17 A HN 0.900 nan 8.150 nan 0.000 0.489 18 A N 1.121 123.947 122.820 0.010 0.000 2.492 18 A HA 0.381 4.743 4.320 0.069 0.000 0.236 18 A C -0.098 177.594 177.584 0.180 0.000 1.078 18 A CA 0.008 52.027 52.037 -0.030 0.000 0.773 18 A CB -0.143 18.824 19.000 -0.054 0.000 1.023 18 A HN 0.717 nan 8.150 nan 0.000 0.504 19 W N -0.070 121.248 121.300 0.030 0.000 2.184 19 W HA 0.499 5.202 4.660 0.073 0.000 0.338 19 W C 0.660 177.196 176.519 0.028 0.000 1.257 19 W CA -0.804 56.560 57.345 0.031 0.000 1.243 19 W CB -0.171 29.307 29.460 0.030 0.000 1.122 19 W HN 0.876 nan 8.180 nan 0.000 0.585 20 A N 1.855 124.832 122.820 0.262 0.000 2.462 20 A HA 0.567 4.929 4.320 0.069 0.000 0.243 20 A C -0.100 177.567 177.584 0.139 0.000 1.076 20 A CA -0.124 52.006 52.037 0.155 0.000 0.773 20 A CB -0.038 19.030 19.000 0.113 0.000 1.010 20 A HN 0.727 nan 8.150 nan 0.000 0.493 21 A N 4.226 127.105 122.820 0.099 0.000 2.271 21 A HA 0.679 5.041 4.320 0.069 0.000 0.317 21 A C -2.594 175.029 177.584 0.065 0.000 1.245 21 A CA -1.893 50.192 52.037 0.081 0.000 0.857 21 A CB 0.152 19.189 19.000 0.061 0.000 1.175 21 A HN 0.606 nan 8.150 nan 0.000 0.512 22 P HA 0.115 nan 4.420 nan 0.000 0.255 22 P C 1.233 178.556 177.300 0.040 0.000 1.161 22 P CA 2.307 65.435 63.100 0.047 0.000 0.768 22 P CB 0.387 32.114 31.700 0.044 0.000 0.746 23 G N 2.446 111.268 108.800 0.037 0.000 2.420 23 G HA2 -0.202 3.799 3.960 0.069 0.000 0.221 23 G HA3 -0.202 3.799 3.960 0.069 0.000 0.221 23 G C 0.244 175.165 174.900 0.035 0.000 1.117 23 G CA -0.349 44.770 45.100 0.032 0.000 0.657 23 G HN 0.504 nan 8.290 nan 0.000 0.512 24 E N 1.114 121.339 120.200 0.040 0.000 2.391 24 E HA 0.406 4.798 4.350 0.069 0.000 0.255 24 E C 0.562 177.194 176.600 0.053 0.000 1.187 24 E CA -0.333 56.093 56.400 0.043 0.000 0.941 24 E CB 0.414 30.138 29.700 0.040 0.000 1.010 24 E HN 0.450 nan 8.360 nan 0.000 0.458 25 R N 1.384 121.919 120.500 0.059 0.000 2.254 25 R HA 0.028 4.409 4.340 0.069 0.000 0.318 25 R C 0.649 177.007 176.300 0.096 0.000 1.031 25 R CA -0.183 55.968 56.100 0.084 0.000 0.905 25 R CB 0.572 30.935 30.300 0.105 0.000 1.050 25 R HN 0.569 nan 8.270 nan 0.000 0.456 26 D N 2.585 123.057 120.400 0.120 0.000 2.123 26 D HA -0.248 4.433 4.640 0.069 0.000 0.196 26 D C 1.345 177.707 176.300 0.103 0.000 0.992 26 D CA 1.280 55.358 54.000 0.130 0.000 0.833 26 D CB 0.012 40.921 40.800 0.181 0.000 0.954 26 D HN 0.542 nan 8.370 nan 0.000 0.455 27 F N 1.128 121.009 119.950 -0.115 0.000 2.127 27 F HA -0.248 4.324 4.527 0.076 0.000 0.299 27 F C 1.487 177.170 175.800 -0.195 0.000 1.068 27 F CA 1.912 59.714 58.000 -0.330 0.000 1.263 27 F CB -0.164 38.647 39.000 -0.316 0.000 1.016 27 F HN 0.061 nan 8.300 nan 0.000 0.491 28 D N -0.846 119.490 120.400 -0.105 0.000 2.369 28 D HA 0.058 4.740 4.640 0.069 0.000 0.211 28 D C 0.588 176.830 176.300 -0.095 0.000 1.077 28 D CA -0.043 53.877 54.000 -0.134 0.000 0.842 28 D CB -0.215 40.575 40.800 -0.018 0.000 0.947 28 D HN 0.185 nan 8.370 nan 0.000 0.509 29 R N 0.980 121.437 120.500 -0.071 0.000 2.343 29 R HA 0.363 4.744 4.340 0.069 0.000 0.326 29 R C 0.511 176.761 176.300 -0.084 0.000 1.055 29 R CA -0.074 56.004 56.100 -0.037 0.000 0.961 29 R CB 0.326 30.633 30.300 0.012 0.000 0.978 29 R HN -0.038 nan 8.270 nan 0.000 0.443 30 G N 3.483 112.236 108.800 -0.078 0.000 2.795 30 G HA2 0.360 4.362 3.960 0.069 0.000 0.267 30 G HA3 0.360 4.362 3.960 0.069 0.000 0.267 30 G C -0.452 174.344 174.900 -0.173 0.000 1.362 30 G CA -0.954 44.072 45.100 -0.122 0.000 1.048 30 G HN 0.465 nan 8.290 nan 0.000 0.547 31 L N 0.731 121.730 121.223 -0.375 0.000 2.464 31 L HA 0.208 4.590 4.340 0.069 0.000 0.264 31 L C 0.980 177.643 176.870 -0.346 0.000 1.199 31 L CA -0.446 54.062 54.840 -0.554 0.000 0.818 31 L CB 0.507 41.820 42.059 -1.244 0.000 1.102 31 L HN 0.782 nan 8.230 nan 0.000 0.473 32 N N 0.012 118.600 118.700 -0.188 0.000 2.491 32 N HA 0.170 4.951 4.740 0.069 0.000 0.279 32 N C 0.225 175.808 175.510 0.121 0.000 1.236 32 N CA -0.939 52.097 53.050 -0.025 0.000 0.982 32 N CB 1.109 39.545 38.487 -0.084 0.000 1.194 32 N HN 0.536 nan 8.380 nan 0.000 0.582 33 E N -0.121 120.179 120.200 0.166 0.000 2.070 33 E HA -0.288 4.103 4.350 0.069 0.000 0.197 33 E C 2.034 178.725 176.600 0.153 0.000 1.004 33 E CA 1.754 58.275 56.400 0.203 0.000 0.805 33 E CB -0.353 29.400 29.700 0.088 0.000 0.744 33 E HN 0.698 nan 8.360 nan 0.000 0.451 34 A N 1.335 124.201 122.820 0.077 0.000 1.865 34 A HA -0.158 4.203 4.320 0.069 0.000 0.217 34 A C 2.471 180.095 177.584 0.066 0.000 1.191 34 A CA 2.023 54.099 52.037 0.065 0.000 0.623 34 A CB -1.355 17.676 19.000 0.052 0.000 0.826 34 A HN 0.379 nan 8.150 nan 0.000 0.444 35 G N -1.041 107.773 108.800 0.023 0.000 2.491 35 G HA2 -0.239 3.762 3.960 0.069 0.000 0.218 35 G HA3 -0.239 3.762 3.960 0.069 0.000 0.218 35 G C 1.322 176.205 174.900 -0.029 0.000 1.180 35 G CA 1.214 46.291 45.100 -0.039 0.000 0.774 35 G HN 0.407 nan 8.290 nan 0.000 0.562 36 F N 1.909 121.880 119.950 0.036 0.000 2.236 36 F HA -0.041 4.488 4.527 0.003 0.000 0.302 36 F C 2.948 178.764 175.800 0.026 0.000 1.073 36 F CA 0.860 58.878 58.000 0.031 0.000 1.336 36 F CB -0.365 38.643 39.000 0.013 0.000 1.040 36 F HN 0.269 nan 8.300 nan 0.000 0.507 37 A N 0.497 123.435 122.820 0.196 0.000 1.854 37 A HA -0.169 4.193 4.320 0.069 0.000 0.214 37 A C 2.096 179.728 177.584 0.080 0.000 1.192 37 A CA 1.430 53.535 52.037 0.114 0.000 0.611 37 A CB -0.823 18.227 19.000 0.084 0.000 0.832 37 A HN 0.499 nan 8.150 nan 0.000 0.442 38 E N 0.154 120.398 120.200 0.073 0.000 2.274 38 E HA 0.096 4.488 4.350 0.069 0.000 0.194 38 E C 1.832 178.476 176.600 0.074 0.000 0.996 38 E CA 0.812 57.249 56.400 0.062 0.000 0.840 38 E CB -0.336 29.401 29.700 0.061 0.000 0.772 38 E HN 0.480 nan 8.360 nan 0.000 0.491 39 A N 1.932 124.809 122.820 0.094 0.000 1.855 39 A HA -0.247 4.114 4.320 0.069 0.000 0.215 39 A C 2.189 179.817 177.584 0.073 0.000 1.191 39 A CA 1.579 53.694 52.037 0.130 0.000 0.613 39 A CB -0.597 18.498 19.000 0.159 0.000 0.829 39 A HN 0.344 nan 8.150 nan 0.000 0.442 40 E N -0.613 119.624 120.200 0.062 0.000 2.097 40 E HA -0.215 4.177 4.350 0.069 0.000 0.196 40 E C 1.712 178.275 176.600 -0.061 0.000 1.000 40 E CA 1.551 57.951 56.400 -0.001 0.000 0.804 40 E CB -0.223 29.491 29.700 0.023 0.000 0.740 40 E HN 0.533 nan 8.360 nan 0.000 0.454 41 I N 0.609 121.161 120.570 -0.030 0.000 2.202 41 I HA -0.247 3.964 4.170 0.069 0.000 0.242 41 I C 2.002 178.068 176.117 -0.085 0.000 1.091 41 I CA 0.732 62.002 61.300 -0.050 0.000 1.368 41 I CB -0.172 37.820 38.000 -0.014 0.000 1.058 41 I HN 0.260 nan 8.210 nan 0.000 0.410 42 I N 0.545 121.082 120.570 -0.055 0.000 2.226 42 I HA -0.273 3.939 4.170 0.069 0.000 0.245 42 I C 2.722 178.668 176.117 -0.285 0.000 1.100 42 I CA 1.541 62.803 61.300 -0.063 0.000 1.374 42 I CB -1.824 36.218 38.000 0.070 0.000 1.057 42 I HN 0.192 nan 8.210 nan 0.000 0.413 43 A N 1.124 123.684 122.820 -0.434 0.000 1.903 43 A HA -0.262 4.100 4.320 0.069 0.000 0.219 43 A C 1.989 179.208 177.584 -0.609 0.000 1.191 43 A CA 2.453 53.990 52.037 -0.833 0.000 0.638 43 A CB -0.710 17.953 19.000 -0.563 0.000 0.823 43 A HN 0.391 nan 8.150 nan 0.000 0.451 44 D N -0.883 119.290 120.400 -0.379 0.000 2.162 44 D HA -0.045 4.637 4.640 0.069 0.000 0.203 44 D C 1.830 177.960 176.300 -0.282 0.000 0.967 44 D CA 0.903 54.707 54.000 -0.327 0.000 0.840 44 D CB -0.495 40.174 40.800 -0.217 0.000 0.972 44 D HN 0.302 nan 8.370 nan 0.000 0.482 45 L N 1.304 122.401 121.223 -0.210 0.000 2.013 45 L HA -0.164 4.218 4.340 0.069 0.000 0.212 45 L C 2.127 178.893 176.870 -0.173 0.000 1.073 45 L CA 1.917 56.668 54.840 -0.149 0.000 0.753 45 L CB -0.908 41.109 42.059 -0.070 0.000 0.890 45 L HN 0.004 nan 8.230 nan 0.000 0.432 46 A N -0.792 121.910 122.820 -0.197 0.000 1.908 46 A HA -0.144 4.218 4.320 0.069 0.000 0.218 46 A C 2.414 179.878 177.584 -0.201 0.000 1.181 46 A CA 2.112 54.082 52.037 -0.112 0.000 0.627 46 A CB -1.171 17.673 19.000 -0.259 0.000 0.818 46 A HN 0.595 nan 8.150 nan 0.000 0.445 47 A N -0.720 121.832 122.820 -0.447 0.000 1.897 47 A HA -0.101 4.261 4.320 0.069 0.000 0.215 47 A C 1.815 179.160 177.584 -0.398 0.000 1.181 47 A CA 1.661 53.295 52.037 -0.671 0.000 0.620 47 A CB -0.617 17.639 19.000 -1.241 0.000 0.821 47 A HN 0.427 nan 8.150 nan 0.000 0.443 48 D N -0.147 120.056 120.400 -0.327 0.000 2.248 48 D HA -0.200 4.481 4.640 0.069 0.000 0.189 48 D C 1.790 177.943 176.300 -0.245 0.000 1.011 48 D CA 1.482 55.340 54.000 -0.237 0.000 0.868 48 D CB -0.147 40.535 40.800 -0.195 0.000 0.931 48 D HN 0.449 nan 8.370 nan 0.000 0.449 49 R N -0.523 119.772 120.500 -0.341 0.000 2.359 49 R HA 0.227 4.609 4.340 0.069 0.000 0.231 49 R C 0.228 176.185 176.300 -0.571 0.000 0.913 49 R CA -0.223 55.568 56.100 -0.516 0.000 1.075 49 R CB 0.523 30.352 30.300 -0.786 0.000 1.087 49 R HN 0.081 nan 8.270 nan 0.000 0.515 50 R N 0.097 120.425 120.500 -0.287 0.000 3.641 50 R HA -0.182 4.200 4.340 0.069 0.000 0.286 50 R C -1.101 175.267 176.300 0.113 0.000 1.153 50 R CA 0.711 56.781 56.100 -0.050 0.000 0.775 50 R CB -2.179 28.104 30.300 -0.028 0.000 1.215 50 R HN 0.219 nan 8.270 nan 0.000 0.474 51 Y N 1.211 121.642 120.300 0.219 0.000 2.532 51 Y HA 0.188 4.777 4.550 0.065 0.000 0.337 51 Y C 1.209 177.159 175.900 0.083 0.000 1.274 51 Y CA -0.445 57.789 58.100 0.223 0.000 1.817 51 Y CB -0.009 38.573 38.460 0.203 0.000 1.769 51 Y HN -0.012 nan 8.280 nan 0.000 0.447 52 R N 4.505 125.163 120.500 0.264 0.000 2.310 52 R HA 0.432 4.814 4.340 0.069 0.000 0.324 52 R C -2.990 173.292 176.300 -0.031 0.000 0.955 52 R CA -1.808 54.298 56.100 0.010 0.000 0.830 52 R CB 1.174 31.614 30.300 0.233 0.000 1.154 52 R HN 0.200 nan 8.270 nan 0.000 0.458 53 P HA 0.189 nan 4.420 nan 0.000 0.284 53 P C -0.495 176.766 177.300 -0.065 0.000 1.258 53 P CA -0.459 62.620 63.100 -0.034 0.000 0.824 53 P CB 1.221 32.840 31.700 -0.135 0.000 1.038 54 D N 0.235 120.620 120.400 -0.025 0.000 2.097 54 D HA -0.053 4.628 4.640 0.069 0.000 0.197 54 D C 0.457 176.713 176.300 -0.073 0.000 0.984 54 D CA 1.593 55.567 54.000 -0.043 0.000 0.826 54 D CB 0.087 40.863 40.800 -0.041 0.000 0.973 54 D HN 0.152 nan 8.370 nan 0.000 0.460 55 L N 0.451 121.622 121.223 -0.087 0.000 2.385 55 L HA 0.413 4.794 4.340 0.069 0.000 0.273 55 L C -1.291 175.482 176.870 -0.162 0.000 0.990 55 L CA -0.538 54.234 54.840 -0.114 0.000 0.821 55 L CB 2.097 44.100 42.059 -0.093 0.000 1.279 55 L HN -0.200 nan 8.230 nan 0.000 0.412 56 I N 5.853 126.296 120.570 -0.212 0.000 2.355 56 I HA 0.374 4.586 4.170 0.069 0.000 0.288 56 I C -0.841 175.091 176.117 -0.308 0.000 0.999 56 I CA -0.356 60.771 61.300 -0.288 0.000 1.163 56 I CB 1.309 39.097 38.000 -0.352 0.000 1.316 56 I HN 0.403 nan 8.210 nan 0.000 0.454 57 L N 5.939 126.985 121.223 -0.295 0.000 2.265 57 L HA 0.514 4.896 4.340 0.069 0.000 0.289 57 L C 0.126 176.791 176.870 -0.341 0.000 1.033 57 L CA -0.188 54.473 54.840 -0.298 0.000 0.814 57 L CB 1.367 43.291 42.059 -0.225 0.000 1.203 57 L HN 0.542 nan 8.230 nan 0.000 0.423 58 S N 1.843 117.320 115.700 -0.371 0.000 2.513 58 S HA 0.495 5.006 4.470 0.069 0.000 0.299 58 S C -0.150 174.402 174.600 -0.079 0.000 1.087 58 S CA -0.530 57.493 58.200 -0.296 0.000 1.012 58 S CB 1.924 64.881 63.200 -0.405 0.000 1.044 58 S HN 0.645 nan 8.310 nan 0.000 0.485 59 S N 2.420 118.116 115.700 -0.006 0.000 2.598 59 S HA 0.170 4.682 4.470 0.069 0.000 0.256 59 S C 0.978 175.714 174.600 0.227 0.000 1.350 59 S CA 0.539 58.835 58.200 0.159 0.000 0.984 59 S CB 0.558 63.918 63.200 0.267 0.000 0.930 59 S HN 0.826 nan 8.310 nan 0.000 0.577 60 T N 0.829 115.517 114.554 0.223 0.000 2.985 60 T HA 0.444 4.836 4.350 0.069 0.000 0.254 60 T C 0.578 175.081 174.700 -0.327 0.000 1.021 60 T CA 0.331 62.499 62.100 0.113 0.000 0.957 60 T CB -0.506 68.543 68.868 0.301 0.000 1.047 60 T HN 0.914 nan 8.240 nan 0.000 0.511 61 A N 0.985 123.619 122.820 -0.309 0.000 2.587 61 A HA 0.513 4.874 4.320 0.069 0.000 0.235 61 A C 1.908 179.196 177.584 -0.493 0.000 1.044 61 A CA 0.581 52.238 52.037 -0.633 0.000 0.754 61 A CB -0.201 18.759 19.000 -0.067 0.000 0.968 61 A HN 0.510 nan 8.150 nan 0.000 0.509 62 A N 2.934 125.415 122.820 -0.565 0.000 1.915 62 A HA -0.281 4.080 4.320 0.069 0.000 0.220 62 A C 2.189 179.648 177.584 -0.208 0.000 1.198 62 A CA 2.219 54.058 52.037 -0.330 0.000 0.647 62 A CB -0.599 18.249 19.000 -0.254 0.000 0.825 62 A HN 1.020 nan 8.150 nan 0.000 0.456 63 R N -0.716 119.661 120.500 -0.206 0.000 2.148 63 R HA -0.102 4.279 4.340 0.069 0.000 0.227 63 R C 2.053 178.286 176.300 -0.111 0.000 1.103 63 R CA 1.659 57.653 56.100 -0.176 0.000 0.983 63 R CB -1.203 28.977 30.300 -0.200 0.000 0.874 63 R HN 0.516 nan 8.270 nan 0.000 0.451 64 C N 0.969 120.195 119.300 -0.123 0.000 2.500 64 C HA 0.142 4.644 4.460 0.069 0.000 0.279 64 C C 2.731 177.732 174.990 0.019 0.000 1.288 64 C CA 0.283 59.262 59.018 -0.064 0.000 1.710 64 C CB -0.754 26.928 27.740 -0.097 0.000 2.052 64 C HN 0.509 nan 8.230 nan 0.000 0.488 65 R N 0.967 121.490 120.500 0.038 0.000 2.112 65 R HA -0.224 4.158 4.340 0.069 0.000 0.242 65 R C 2.316 178.668 176.300 0.088 0.000 1.137 65 R CA 1.914 58.071 56.100 0.095 0.000 0.944 65 R CB -0.449 29.784 30.300 -0.112 0.000 0.857 65 R HN 0.697 nan 8.270 nan 0.000 0.435 66 Q N -0.628 119.195 119.800 0.038 0.000 2.119 66 Q HA -0.078 4.303 4.340 0.069 0.000 0.201 66 Q C 2.070 178.138 176.000 0.114 0.000 0.972 66 Q CA 1.673 57.538 55.803 0.103 0.000 0.847 66 Q CB -0.094 28.668 28.738 0.039 0.000 0.903 66 Q HN 0.325 nan 8.270 nan 0.000 0.433 67 T N 0.712 115.299 114.554 0.055 0.000 2.684 67 T HA -0.159 4.233 4.350 0.069 0.000 0.267 67 T C 1.961 176.772 174.700 0.186 0.000 1.036 67 T CA 1.835 64.001 62.100 0.111 0.000 1.148 67 T CB -0.403 68.501 68.868 0.061 0.000 0.863 67 T HN 0.325 nan 8.240 nan 0.000 0.436 68 T N 1.691 116.314 114.554 0.115 0.000 2.857 68 T HA -0.056 4.335 4.350 0.069 0.000 0.266 68 T C 2.110 176.934 174.700 0.208 0.000 1.048 68 T CA 0.889 63.043 62.100 0.091 0.000 1.139 68 T CB -0.248 68.634 68.868 0.024 0.000 0.874 68 T HN 0.393 nan 8.240 nan 0.000 0.455 69 Q N 0.368 120.292 119.800 0.206 0.000 2.291 69 Q HA 0.008 4.390 4.340 0.069 0.000 0.206 69 Q C 2.444 178.571 176.000 0.211 0.000 0.976 69 Q CA 1.222 57.141 55.803 0.193 0.000 0.875 69 Q CB -0.201 28.637 28.738 0.166 0.000 0.927 69 Q HN 0.562 nan 8.270 nan 0.000 0.450 70 A N -0.659 122.320 122.820 0.265 0.000 1.897 70 A HA -0.144 4.217 4.320 0.069 0.000 0.215 70 A C 1.340 179.068 177.584 0.241 0.000 1.181 70 A CA 0.826 53.007 52.037 0.240 0.000 0.620 70 A CB -0.760 18.385 19.000 0.242 0.000 0.821 70 A HN 0.495 nan 8.150 nan 0.000 0.443 71 W N -0.084 121.281 121.300 0.109 0.000 2.402 71 W HA -0.062 4.640 4.660 0.070 0.000 0.286 71 W C 2.429 179.074 176.519 0.210 0.000 1.221 71 W CA 1.300 58.752 57.345 0.178 0.000 1.257 71 W CB -0.526 28.951 29.460 0.027 0.000 1.120 71 W HN 0.443 nan 8.180 nan 0.000 0.551 72 Q N 0.066 120.065 119.800 0.332 0.000 2.197 72 Q HA -0.223 4.159 4.340 0.069 0.000 0.207 72 Q C 2.082 178.190 176.000 0.180 0.000 0.984 72 Q CA 1.853 57.786 55.803 0.217 0.000 0.869 72 Q CB -0.073 28.761 28.738 0.160 0.000 0.906 72 Q HN 0.278 nan 8.270 nan 0.000 0.426 73 R N -1.688 118.900 120.500 0.148 0.000 2.206 73 R HA 0.169 4.551 4.340 0.069 0.000 0.198 73 R C 1.908 178.215 176.300 0.012 0.000 0.986 73 R CA 0.641 56.783 56.100 0.070 0.000 1.029 73 R CB 0.190 30.514 30.300 0.041 0.000 0.966 73 R HN 0.123 nan 8.270 nan 0.000 0.487 74 A N -0.226 122.588 122.820 -0.010 0.000 2.168 74 A HA -0.024 4.337 4.320 0.069 0.000 0.215 74 A C 1.216 178.569 177.584 -0.386 0.000 1.152 74 A CA 0.955 52.852 52.037 -0.232 0.000 0.716 74 A CB -0.145 18.623 19.000 -0.386 0.000 0.794 74 A HN 0.227 nan 8.150 nan 0.000 0.465 75 F N -1.701 118.222 119.950 -0.046 0.000 2.752 75 F HA 0.209 4.774 4.527 0.064 0.000 0.310 75 F C 0.929 176.726 175.800 -0.006 0.000 1.097 75 F CA -0.023 57.965 58.000 -0.021 0.000 1.238 75 F CB 0.154 39.164 39.000 0.017 0.000 1.061 75 F HN 0.150 nan 8.300 nan 0.000 0.591 79 I N 1.428 122.013 120.570 0.024 0.000 3.327 79 I HA 0.325 4.537 4.170 0.069 0.000 0.280 79 I C -0.222 175.879 176.117 -0.027 0.000 1.207 79 I CA -0.130 61.157 61.300 -0.022 0.000 1.280 79 I CB 0.545 38.493 38.000 -0.087 0.000 1.417 79 I HN 0.000 nan 8.210 nan 0.000 0.639 80 D N 3.028 123.395 120.400 -0.054 0.000 2.349 80 D HA 0.495 5.176 4.640 0.069 0.000 0.232 80 D C -0.942 175.299 176.300 -0.099 0.000 1.071 80 D CA -0.246 53.722 54.000 -0.054 0.000 0.832 80 D CB 0.702 41.476 40.800 -0.044 0.000 1.086 80 D HN 0.312 nan 8.370 nan 0.000 0.504 81 I N 4.149 124.661 120.570 -0.097 0.000 2.411 81 I HA 0.285 4.497 4.170 0.069 0.000 0.284 81 I C -0.697 175.291 176.117 -0.214 0.000 1.012 81 I CA -0.910 60.276 61.300 -0.189 0.000 1.119 81 I CB 1.935 39.845 38.000 -0.150 0.000 1.261 81 I HN 0.101 nan 8.210 nan 0.000 0.448 82 V N 6.637 126.368 119.914 -0.304 0.000 2.555 82 V HA 0.379 4.540 4.120 0.069 0.000 0.302 82 V C -0.999 174.867 176.094 -0.381 0.000 1.038 82 V CA -0.762 61.400 62.300 -0.230 0.000 0.887 82 V CB 1.752 33.514 31.823 -0.101 0.000 0.991 82 V HN 0.375 nan 8.190 nan 0.000 0.434 83 Y N 4.637 124.924 120.300 -0.022 0.000 2.342 83 Y HA 0.646 5.235 4.550 0.065 0.000 0.338 83 Y C -0.048 175.861 175.900 0.015 0.000 0.965 83 Y CA -0.582 57.513 58.100 -0.009 0.000 1.159 83 Y CB 1.348 39.809 38.460 0.001 0.000 1.157 83 Y HN 0.460 nan 8.280 nan 0.000 0.486 84 I N 3.325 123.980 120.570 0.141 0.000 2.382 84 I HA 0.232 4.443 4.170 0.069 0.000 0.285 84 I C 0.523 176.745 176.117 0.176 0.000 1.007 84 I CA -0.299 61.073 61.300 0.121 0.000 1.142 84 I CB 1.392 39.427 38.000 0.058 0.000 1.289 84 I HN 0.548 nan 8.210 nan 0.000 0.453 85 D N 3.496 124.003 120.400 0.178 0.000 2.172 85 D HA -0.144 4.538 4.640 0.069 0.000 0.196 85 D C 0.935 177.372 176.300 0.228 0.000 0.999 85 D CA 1.431 55.556 54.000 0.208 0.000 0.856 85 D CB 0.249 41.117 40.800 0.112 0.000 0.934 85 D HN 0.529 nan 8.370 nan 0.000 0.453 89 N N 2.434 120.815 118.700 -0.532 0.000 2.663 89 N HA -0.077 4.705 4.740 0.069 0.000 0.263 89 N C -0.991 174.405 175.510 -0.191 0.000 1.109 89 N CA 1.316 54.102 53.050 -0.441 0.000 0.701 89 N CB -0.940 37.227 38.487 -0.534 0.000 0.879 89 N HN 0.943 nan 8.380 nan 0.000 0.550 90 A N 0.461 123.193 122.820 -0.146 0.000 2.387 90 A HA 0.900 5.262 4.320 0.069 0.000 0.303 90 A C 0.489 177.931 177.584 -0.236 0.000 1.145 90 A CA -0.754 51.198 52.037 -0.141 0.000 0.801 90 A CB 1.773 20.734 19.000 -0.065 0.000 1.342 90 A HN 0.200 nan 8.150 nan 0.000 0.440 91 R N -0.152 120.220 120.500 -0.212 0.000 2.603 91 R HA 0.522 4.903 4.340 0.069 0.000 0.231 91 R C 0.899 177.011 176.300 -0.314 0.000 1.263 91 R CA -0.447 55.521 56.100 -0.220 0.000 1.102 91 R CB -0.291 29.932 30.300 -0.128 0.000 1.527 91 R HN 0.634 nan 8.270 nan 0.000 0.554 92 S N 0.849 116.415 115.700 -0.222 0.000 2.414 92 S HA -0.059 4.452 4.470 0.069 0.000 0.227 92 S C 1.548 176.083 174.600 -0.109 0.000 1.022 92 S CA 0.859 58.934 58.200 -0.208 0.000 0.958 92 S CB -0.018 63.105 63.200 -0.128 0.000 0.797 92 S HN 0.458 nan 8.310 nan 0.000 0.493 93 E N 0.487 120.645 120.200 -0.070 0.000 2.147 93 E HA -0.191 4.201 4.350 0.069 0.000 0.199 93 E C 2.121 178.728 176.600 0.013 0.000 1.005 93 E CA 1.571 57.959 56.400 -0.020 0.000 0.810 93 E CB -0.229 29.460 29.700 -0.019 0.000 0.736 93 E HN 0.362 nan 8.360 nan 0.000 0.460 94 T N -0.716 113.839 114.554 0.001 0.000 2.737 94 T HA -0.150 4.242 4.350 0.069 0.000 0.265 94 T C 1.444 176.287 174.700 0.238 0.000 1.038 94 T CA 1.102 63.259 62.100 0.095 0.000 1.144 94 T CB -0.181 68.741 68.868 0.091 0.000 0.866 94 T HN 0.154 nan 8.240 nan 0.000 0.434 95 Y N 1.474 121.758 120.300 -0.027 0.000 2.145 95 Y HA 0.078 4.669 4.550 0.069 0.000 0.286 95 Y C 2.437 178.309 175.900 -0.047 0.000 1.145 95 Y CA 0.113 58.186 58.100 -0.045 0.000 1.148 95 Y CB -1.172 37.248 38.460 -0.067 0.000 0.981 95 Y HN 0.216 nan 8.280 nan 0.000 0.507 96 L N -0.817 120.484 121.223 0.130 0.000 2.012 96 L HA -0.273 4.109 4.340 0.069 0.000 0.210 96 L C 2.377 179.285 176.870 0.064 0.000 1.073 96 L CA 1.840 56.720 54.840 0.065 0.000 0.748 96 L CB -0.829 41.260 42.059 0.051 0.000 0.891 96 L HN 0.140 nan 8.230 nan 0.000 0.431 97 S N -0.063 115.676 115.700 0.065 0.000 2.400 97 S HA -0.160 4.351 4.470 0.069 0.000 0.232 97 S C 1.915 176.542 174.600 0.046 0.000 1.025 97 S CA 1.177 59.410 58.200 0.055 0.000 0.993 97 S CB -0.226 63.004 63.200 0.050 0.000 0.808 97 S HN 0.304 nan 8.310 nan 0.000 0.478 98 L N 0.313 121.563 121.223 0.044 0.000 2.179 98 L HA 0.051 4.433 4.340 0.069 0.000 0.208 98 L C 2.009 178.873 176.870 -0.009 0.000 1.096 98 L CA 0.610 55.456 54.840 0.010 0.000 0.779 98 L CB -0.321 41.727 42.059 -0.019 0.000 0.922 98 L HN 0.292 nan 8.230 nan 0.000 0.443 99 I N -0.123 120.445 120.570 -0.003 0.000 2.090 99 I HA -0.282 3.929 4.170 0.069 0.000 0.236 99 I C 2.693 178.833 176.117 0.038 0.000 1.064 99 I CA 1.400 62.695 61.300 -0.007 0.000 1.324 99 I CB -0.434 37.552 38.000 -0.023 0.000 1.044 99 I HN 0.158 nan 8.210 nan 0.000 0.399 100 A N 0.501 123.361 122.820 0.067 0.000 2.076 100 A HA -0.128 4.234 4.320 0.069 0.000 0.220 100 A C 2.410 180.034 177.584 0.068 0.000 1.160 100 A CA 1.672 53.761 52.037 0.088 0.000 0.653 100 A CB -0.786 18.268 19.000 0.090 0.000 0.801 100 A HN 0.489 nan 8.150 nan 0.000 0.455 101 A N -0.966 121.882 122.820 0.048 0.000 2.015 101 A HA -0.038 4.324 4.320 0.069 0.000 0.219 101 A C 1.166 178.775 177.584 0.042 0.000 1.163 101 A CA 0.825 52.886 52.037 0.039 0.000 0.646 101 A CB -0.137 18.879 19.000 0.027 0.000 0.806 101 A HN 0.443 nan 8.150 nan 0.000 0.448 102 Q N 0.985 120.809 119.800 0.039 0.000 3.006 102 Q HA 0.142 4.524 4.340 0.069 0.000 0.260 102 Q C 0.810 176.857 176.000 0.078 0.000 1.356 102 Q CA 0.681 56.507 55.803 0.038 0.000 1.070 102 Q CB -0.655 28.085 28.738 0.004 0.000 1.507 102 Q HN 0.644 nan 8.270 nan 0.000 0.568 103 T N -3.128 111.487 114.554 0.102 0.000 3.055 103 T HA 0.029 4.421 4.350 0.069 0.000 0.265 103 T C 0.959 175.803 174.700 0.239 0.000 1.111 103 T CA 0.496 62.687 62.100 0.152 0.000 1.118 103 T CB 0.226 69.153 68.868 0.099 0.000 0.909 103 T HN 0.352 nan 8.240 nan 0.000 0.501 104 E N 0.727 121.049 120.200 0.203 0.000 2.465 104 E HA 0.255 4.646 4.350 0.069 0.000 0.195 104 E C -0.686 176.087 176.600 0.288 0.000 1.028 104 E CA -0.164 56.403 56.400 0.279 0.000 0.899 104 E CB 0.873 30.661 29.700 0.147 0.000 1.032 104 E HN 0.328 nan 8.360 nan 0.000 0.468 105 V N 1.450 121.443 119.914 0.133 0.000 2.417 105 V HA 0.070 4.231 4.120 0.069 0.000 0.291 105 V C 1.001 176.803 176.094 -0.486 0.000 1.024 105 V CA -0.321 61.926 62.300 -0.089 0.000 0.861 105 V CB 1.784 33.571 31.823 -0.060 0.000 0.985 105 V HN 0.108 nan 8.190 nan 0.000 0.436 106 Q N 3.025 122.437 119.800 -0.647 0.000 2.083 106 Q HA -0.017 4.364 4.340 0.069 0.000 0.198 106 Q C 0.862 176.551 176.000 -0.520 0.000 0.969 106 Q CA 1.306 56.456 55.803 -1.089 0.000 0.838 106 Q CB 0.372 28.736 28.738 -0.624 0.000 0.900 106 Q HN 0.885 nan 8.270 nan 0.000 0.436 107 S N -0.795 114.750 115.700 -0.258 0.000 2.538 107 S HA 0.648 5.160 4.470 0.069 0.000 0.288 107 S C -0.947 173.621 174.600 -0.054 0.000 1.108 107 S CA -0.854 57.272 58.200 -0.123 0.000 0.971 107 S CB 2.018 65.216 63.200 -0.002 0.000 1.041 107 S HN 0.147 nan 8.310 nan 0.000 0.483 111 V N 1.810 121.500 119.914 -0.374 0.000 2.357 111 V HA 0.944 5.105 4.120 0.069 0.000 0.284 111 V C 0.453 176.390 176.094 -0.262 0.000 1.018 111 V CA 0.172 62.286 62.300 -0.310 0.000 0.841 111 V CB 1.175 32.818 31.823 -0.301 0.000 0.991 111 V HN 0.954 nan 8.190 nan 0.000 0.437 112 G N 3.571 112.250 108.800 -0.202 0.000 2.706 112 G HA2 0.536 4.538 3.960 0.069 0.000 0.307 112 G HA3 0.536 4.538 3.960 0.069 0.000 0.307 112 G C -1.389 173.472 174.900 -0.065 0.000 1.307 112 G CA -0.664 44.379 45.100 -0.096 0.000 0.790 112 G HN 0.580 nan 8.290 nan 0.000 0.503 113 H N 0.271 119.502 119.070 0.268 0.000 2.533 113 H HA 0.413 5.013 4.556 0.073 0.000 0.343 113 H C -0.312 175.054 175.328 0.063 0.000 1.160 113 H CA -0.742 55.443 56.048 0.227 0.000 1.218 113 H CB 1.653 31.533 29.762 0.197 0.000 1.566 113 H HN 0.242 nan 8.280 nan 0.000 0.522 114 N N 2.247 121.048 118.700 0.170 0.000 2.467 114 N HA 0.059 4.841 4.740 0.069 0.000 0.262 114 N C -1.386 174.154 175.510 0.049 0.000 1.234 114 N CA -1.410 51.669 53.050 0.048 0.000 0.952 114 N CB 0.626 39.143 38.487 0.049 0.000 1.158 114 N HN 0.498 nan 8.380 nan 0.000 0.463 115 P HA 0.052 nan 4.420 nan 0.000 0.255 115 P C -0.206 177.036 177.300 -0.097 0.000 1.248 115 P CA 0.239 63.316 63.100 -0.038 0.000 0.807 115 P CB 0.090 31.769 31.700 -0.035 0.000 1.150 119 A N 0.809 123.612 122.820 -0.029 0.000 2.066 119 A HA -0.008 4.354 4.320 0.069 0.000 0.218 119 A C 2.077 179.641 177.584 -0.033 0.000 1.157 119 A CA 1.799 53.818 52.037 -0.029 0.000 0.670 119 A CB -0.585 18.380 19.000 -0.058 0.000 0.804 119 A HN 0.313 nan 8.150 nan 0.000 0.453 120 T N 0.177 114.701 114.554 -0.050 0.000 2.708 120 T HA -0.097 4.295 4.350 0.069 0.000 0.266 120 T C 1.821 176.508 174.700 -0.022 0.000 1.037 120 T CA 1.255 63.337 62.100 -0.030 0.000 1.146 120 T CB -0.296 68.581 68.868 0.015 0.000 0.865 120 T HN 0.353 nan 8.240 nan 0.000 0.435 121 L N 1.107 122.340 121.223 0.018 0.000 2.083 121 L HA -0.104 4.278 4.340 0.069 0.000 0.209 121 L C 2.619 179.512 176.870 0.039 0.000 1.083 121 L CA 1.959 56.830 54.840 0.051 0.000 0.752 121 L CB -0.530 41.660 42.059 0.217 0.000 0.899 121 L HN 0.440 nan 8.230 nan 0.000 0.433 122 E N 0.414 120.640 120.200 0.044 0.000 2.150 122 E HA -0.085 4.307 4.350 0.069 0.000 0.193 122 E C 1.095 177.711 176.600 0.027 0.000 0.985 122 E CA 0.728 57.148 56.400 0.033 0.000 0.814 122 E CB 0.058 29.777 29.700 0.031 0.000 0.752 122 E HN 0.521 nan 8.360 nan 0.000 0.466 126 G N 2.981 111.798 108.800 0.028 0.000 2.612 126 G HA2 -0.119 3.882 3.960 0.069 0.000 0.686 126 G HA3 -0.119 3.882 3.960 0.069 0.000 0.686 126 G C -0.065 174.826 174.900 -0.014 0.000 1.274 126 G CA 0.205 45.312 45.100 0.011 0.000 0.849 126 G HN 0.559 nan 8.290 nan 0.000 0.595 127 E N 0.152 120.348 120.200 -0.006 0.000 2.112 127 E HA 0.071 4.462 4.350 0.069 0.000 0.190 127 E C 1.608 178.148 176.600 -0.099 0.000 0.979 127 E CA 1.545 57.947 56.400 0.002 0.000 0.814 127 E CB -0.105 29.632 29.700 0.061 0.000 0.762 127 E HN 0.449 nan 8.360 nan 0.000 0.460 128 D N 1.244 121.558 120.400 -0.144 0.000 2.108 128 D HA -0.165 4.517 4.640 0.069 0.000 0.190 128 D C 2.010 177.935 176.300 -0.625 0.000 0.995 128 D CA 1.247 54.985 54.000 -0.438 0.000 0.834 128 D CB -0.451 40.271 40.800 -0.129 0.000 0.967 128 D HN 0.152 nan 8.370 nan 0.000 0.446 129 L N 0.025 121.083 121.223 -0.276 0.000 2.127 129 L HA -0.172 4.210 4.340 0.069 0.000 0.211 129 L C 2.388 179.130 176.870 -0.214 0.000 1.089 129 L CA 0.346 55.063 54.840 -0.204 0.000 0.757 129 L CB -0.371 41.637 42.059 -0.085 0.000 0.899 129 L HN 0.109 nan 8.230 nan 0.000 0.434 130 L N 0.426 121.538 121.223 -0.184 0.000 1.976 130 L HA -0.242 4.139 4.340 0.069 0.000 0.209 130 L C 2.736 179.535 176.870 -0.119 0.000 1.071 130 L CA 2.460 57.230 54.840 -0.116 0.000 0.746 130 L CB -0.979 41.061 42.059 -0.032 0.000 0.890 130 L HN 0.464 nan 8.230 nan 0.000 0.432 131 H N -0.887 118.160 119.070 -0.039 0.000 2.387 131 H HA 0.062 4.659 4.556 0.069 0.000 0.299 131 H C 1.849 177.143 175.328 -0.057 0.000 1.090 131 H CA 1.438 57.459 56.048 -0.045 0.000 1.332 131 H CB -1.158 28.588 29.762 -0.026 0.000 1.386 131 H HN 0.330 nan 8.280 nan 0.000 0.516 132 A N 1.446 124.194 122.820 -0.120 0.000 1.858 132 A HA -0.031 4.331 4.320 0.069 0.000 0.216 132 A C 2.706 180.256 177.584 -0.058 0.000 1.190 132 A CA 2.290 54.322 52.037 -0.009 0.000 0.617 132 A CB -1.417 17.511 19.000 -0.121 0.000 0.827 132 A HN 0.702 nan 8.150 nan 0.000 0.443 133 A N -1.402 121.339 122.820 -0.132 0.000 1.970 133 A HA 0.391 4.753 4.320 0.069 0.000 0.216 133 A C 0.877 178.296 177.584 -0.274 0.000 1.170 133 A CA 0.739 52.666 52.037 -0.184 0.000 0.645 133 A CB -0.192 18.689 19.000 -0.198 0.000 0.816 133 A HN 0.428 nan 8.150 nan 0.000 0.447 134 L N -0.479 120.606 121.223 -0.229 0.000 2.454 134 L HA 0.292 4.674 4.340 0.069 0.000 0.258 134 L C -2.309 174.503 176.870 -0.096 0.000 1.025 134 L CA -1.665 53.027 54.840 -0.247 0.000 0.901 134 L CB 2.200 44.043 42.059 -0.360 0.000 1.210 134 L HN 0.021 nan 8.230 nan 0.000 0.457 135 P HA -0.080 nan 4.420 nan 0.000 0.214 135 P C 1.136 178.429 177.300 -0.012 0.000 1.162 135 P CA 0.994 64.085 63.100 -0.017 0.000 0.874 135 P CB 0.282 31.969 31.700 -0.022 0.000 0.784 136 S N -1.674 114.014 115.700 -0.021 0.000 2.671 136 S HA 0.481 4.993 4.470 0.069 0.000 0.220 136 S C 1.104 175.709 174.600 0.009 0.000 0.951 136 S CA 0.118 58.316 58.200 -0.003 0.000 0.932 136 S CB -0.909 62.291 63.200 -0.001 0.000 0.777 136 S HN 0.444 nan 8.310 nan 0.000 0.508 137 G N 1.531 110.328 108.800 -0.005 0.000 2.545 137 G HA2 -0.162 3.839 3.960 0.069 0.000 0.216 137 G HA3 -0.162 3.839 3.960 0.069 0.000 0.216 137 G C -0.777 174.142 174.900 0.033 0.000 1.314 137 G CA -0.733 44.386 45.100 0.032 0.000 0.906 137 G HN 0.315 nan 8.290 nan 0.000 0.563 138 F N 3.647 123.605 119.950 0.013 0.000 2.444 138 F HA 0.555 5.120 4.527 0.064 0.000 0.360 138 F C -1.249 174.599 175.800 0.079 0.000 1.106 138 F CA -1.514 56.532 58.000 0.077 0.000 1.170 138 F CB 1.085 40.144 39.000 0.099 0.000 1.113 138 F HN 0.318 nan 8.300 nan 0.000 0.521 139 P HA 0.159 nan 4.420 nan 0.000 0.274 139 P C -0.737 176.702 177.300 0.232 0.000 1.246 139 P CA -0.521 62.694 63.100 0.191 0.000 0.795 139 P CB 0.371 32.152 31.700 0.135 0.000 1.006 140 T N -2.302 112.315 114.554 0.106 0.000 2.888 140 T HA 0.161 4.553 4.350 0.069 0.000 0.301 140 T C 0.668 175.412 174.700 0.073 0.000 1.001 140 T CA 0.200 62.310 62.100 0.016 0.000 1.147 140 T CB -0.365 68.491 68.868 -0.019 0.000 0.931 140 T HN 0.487 nan 8.240 nan 0.000 0.541 141 S N 1.749 117.491 115.700 0.069 0.000 3.476 141 S HA -0.130 4.382 4.470 0.069 0.000 0.309 141 S C 0.761 175.435 174.600 0.123 0.000 1.222 141 S CA 0.639 58.908 58.200 0.115 0.000 0.922 141 S CB -1.661 61.606 63.200 0.110 0.000 1.023 141 S HN 1.530 nan 8.310 nan 0.000 0.591 142 G N 0.593 109.491 108.800 0.163 0.000 2.432 142 G HA2 0.499 4.500 3.960 0.069 0.000 0.257 142 G HA3 0.499 4.500 3.960 0.069 0.000 0.257 142 G C -0.716 174.078 174.900 -0.176 0.000 1.238 142 G CA -0.322 44.778 45.100 -0.000 0.000 0.838 142 G HN 0.646 nan 8.290 nan 0.000 0.547 143 L N 2.429 123.243 121.223 -0.681 0.000 2.343 143 L HA 0.751 5.133 4.340 0.069 0.000 0.278 143 L C 0.247 176.541 176.870 -0.960 0.000 0.996 143 L CA -0.590 53.966 54.840 -0.473 0.000 0.831 143 L CB 1.456 43.460 42.059 -0.090 0.000 1.232 143 L HN 0.668 nan 8.230 nan 0.000 0.413 144 A N 4.834 127.366 122.820 -0.480 0.000 2.301 144 A HA 0.768 5.129 4.320 0.069 0.000 0.312 144 A C -0.990 176.531 177.584 -0.105 0.000 1.182 144 A CA -0.491 51.435 52.037 -0.185 0.000 0.826 144 A CB 1.077 20.193 19.000 0.194 0.000 1.134 144 A HN 0.533 nan 8.150 nan 0.000 0.501 145 V N 3.539 123.376 119.914 -0.128 0.000 2.407 145 V HA 0.487 4.649 4.120 0.069 0.000 0.291 145 V C -0.883 175.092 176.094 -0.197 0.000 1.018 145 V CA -0.205 61.949 62.300 -0.244 0.000 0.842 145 V CB 0.761 32.363 31.823 -0.368 0.000 0.996 145 V HN 0.716 nan 8.190 nan 0.000 0.426 146 L N 4.328 125.400 121.223 -0.251 0.000 2.408 146 L HA 0.683 5.065 4.340 0.069 0.000 0.268 146 L C -0.503 176.424 176.870 0.095 0.000 0.986 146 L CA -0.304 54.495 54.840 -0.068 0.000 0.820 146 L CB 2.101 44.050 42.059 -0.184 0.000 1.303 146 L HN 0.445 nan 8.230 nan 0.000 0.411 147 D N 1.512 122.057 120.400 0.243 0.000 2.248 147 D HA 0.267 4.948 4.640 0.069 0.000 0.246 147 D C -0.558 175.883 176.300 0.234 0.000 1.027 147 D CA -0.545 53.594 54.000 0.232 0.000 0.853 147 D CB 2.073 42.922 40.800 0.082 0.000 1.243 147 D HN 0.502 nan 8.370 nan 0.000 0.462 148 Q N 1.272 120.998 119.800 -0.124 0.000 2.286 148 Q HA 0.066 4.448 4.340 0.069 0.000 0.290 148 Q C -0.352 175.495 176.000 -0.255 0.000 1.049 148 Q CA 0.507 55.958 55.803 -0.586 0.000 0.923 148 Q CB 0.769 29.130 28.738 -0.630 0.000 1.183 148 Q HN 0.382 nan 8.270 nan 0.000 0.383 159 W N 1.296 122.592 121.300 -0.006 0.000 2.844 159 W HA 0.588 5.291 4.660 0.072 0.000 0.340 159 W C -0.597 175.914 176.519 -0.013 0.000 1.093 159 W CA -0.710 56.628 57.345 -0.013 0.000 1.212 159 W CB 1.524 30.976 29.460 -0.013 0.000 1.422 159 W HN -0.219 nan 8.180 nan 0.000 0.515 160 R N 2.380 123.048 120.500 0.280 0.000 2.437 160 R HA 0.473 4.855 4.340 0.069 0.000 0.310 160 R C -1.302 175.081 176.300 0.138 0.000 0.955 160 R CA -1.316 54.876 56.100 0.154 0.000 0.851 160 R CB 1.948 32.301 30.300 0.089 0.000 1.161 160 R HN 0.420 nan 8.270 nan 0.000 0.446 161 L N 6.025 127.305 121.223 0.094 0.000 2.261 161 L HA 0.278 4.659 4.340 0.069 0.000 0.289 161 L C 0.707 177.609 176.870 0.054 0.000 1.059 161 L CA 0.281 55.160 54.840 0.065 0.000 0.816 161 L CB 0.693 42.792 42.059 0.067 0.000 1.191 161 L HN 0.792 nan 8.230 nan 0.000 0.431 162 I N 0.116 120.708 120.570 0.037 0.000 4.035 162 I HA 0.485 4.696 4.170 0.069 0.000 0.321 162 I C -0.154 175.999 176.117 0.061 0.000 1.289 162 I CA 0.129 61.458 61.300 0.047 0.000 1.236 162 I CB 0.371 38.398 38.000 0.046 0.000 1.076 162 I HN 0.439 nan 8.210 nan 0.000 0.418 163 D N 0.042 120.464 120.400 0.038 0.000 2.623 163 D HA 0.414 5.096 4.640 0.069 0.000 0.241 163 D C -2.003 174.365 176.300 0.113 0.000 1.241 163 D CA -0.323 53.725 54.000 0.080 0.000 0.788 163 D CB 3.029 43.883 40.800 0.090 0.000 1.413 163 D HN -0.012 nan 8.370 nan 0.000 0.429 164 F N 2.419 122.365 119.950 -0.005 0.000 2.653 164 F HA 0.418 4.987 4.527 0.069 0.000 0.327 164 F C -1.332 174.470 175.800 0.003 0.000 1.195 164 F CA -0.665 57.316 58.000 -0.032 0.000 0.993 164 F CB 0.946 39.890 39.000 -0.093 0.000 1.259 164 F HN 0.161 nan 8.300 nan 0.000 0.478 165 L N 6.114 127.287 121.223 -0.082 0.000 2.264 165 L HA 0.834 5.215 4.340 0.069 0.000 0.289 165 L C 0.163 177.057 176.870 0.039 0.000 1.044 165 L CA -0.662 54.205 54.840 0.046 0.000 0.807 165 L CB 0.903 42.993 42.059 0.051 0.000 1.192 165 L HN 0.698 nan 8.230 nan 0.000 0.425 166 A N 4.863 127.807 122.820 0.206 0.000 2.312 166 A HA 0.974 5.336 4.320 0.069 0.000 0.310 166 A C -2.436 175.209 177.584 0.102 0.000 1.139 166 A CA -1.353 50.784 52.037 0.167 0.000 0.886 166 A CB 0.558 19.679 19.000 0.200 0.000 1.350 166 A HN 0.546 nan 8.150 nan 0.000 0.479 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.139 63.100 0.065 0.000 0.800 167 P CB 0.000 31.737 31.700 0.062 0.000 0.726