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 3f1g_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 3.422 124.643 121.223 -0.004 0.000 2.975 2 L HA -0.197 4.143 4.340 -0.000 0.000 0.550 2 L C 0.580 177.446 176.870 -0.008 0.000 1.001 2 L CA 0.663 55.500 54.840 -0.004 0.000 1.291 2 L CB -0.244 41.815 42.059 0.000 0.000 1.434 2 L HN 0.719 nan 8.230 nan 0.000 0.696 3 T N 1.587 116.135 114.554 -0.009 0.000 2.559 3 T HA -0.140 4.210 4.350 -0.000 0.000 0.251 3 T C 0.367 175.059 174.700 -0.013 0.000 1.122 3 T CA 1.319 63.411 62.100 -0.013 0.000 1.231 3 T CB -0.095 68.765 68.868 -0.014 0.000 0.881 3 T HN 0.730 nan 8.240 nan 0.000 0.397 4 D N 1.993 122.385 120.400 -0.013 0.000 2.427 4 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 4 D C -1.967 174.333 176.300 -0.001 0.000 1.076 4 D CA -2.375 51.619 54.000 -0.010 0.000 0.849 4 D CB 1.580 42.373 40.800 -0.013 0.000 1.052 4 D HN -0.037 nan 8.370 nan 0.000 0.515 5 P HA -0.131 nan 4.420 nan 0.000 0.220 5 P C 1.139 178.454 177.300 0.024 0.000 1.148 5 P CA 0.594 63.703 63.100 0.015 0.000 0.803 5 P CB 0.239 31.952 31.700 0.022 0.000 0.782 6 I N -0.091 120.504 120.570 0.041 0.000 2.162 6 I HA -0.100 4.070 4.170 -0.000 0.000 0.238 6 I C 2.337 178.457 176.117 0.005 0.000 1.076 6 I CA 1.324 62.655 61.300 0.052 0.000 1.353 6 I CB -2.153 35.914 38.000 0.111 0.000 1.063 6 I HN -0.097 nan 8.210 nan 0.000 0.408 7 A N 1.053 123.870 122.820 -0.004 0.000 1.927 7 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 7 A C 2.204 179.766 177.584 -0.036 0.000 1.185 7 A CA 2.369 54.389 52.037 -0.028 0.000 0.639 7 A CB -1.041 17.942 19.000 -0.028 0.000 0.820 7 A HN 0.591 nan 8.150 nan 0.000 0.451 8 D N -0.580 119.806 120.400 -0.023 0.000 2.108 8 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 8 D C 2.001 178.281 176.300 -0.033 0.000 0.995 8 D CA 2.151 56.137 54.000 -0.024 0.000 0.834 8 D CB -0.319 40.476 40.800 -0.008 0.000 0.967 8 D HN 0.499 nan 8.370 nan 0.000 0.446 9 M N 0.404 119.986 119.600 -0.029 0.000 2.073 9 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 9 M C 2.476 178.734 176.300 -0.070 0.000 1.070 9 M CA 1.588 56.861 55.300 -0.044 0.000 1.103 9 M CB -0.247 32.325 32.600 -0.047 0.000 1.321 9 M HN 0.084 nan 8.290 nan 0.000 0.405 10 L N -0.490 120.687 121.223 -0.078 0.000 1.997 10 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 10 L C 2.439 179.242 176.870 -0.113 0.000 1.074 10 L CA 2.207 56.983 54.840 -0.107 0.000 0.763 10 L CB -1.715 40.280 42.059 -0.106 0.000 0.890 10 L HN 0.429 nan 8.230 nan 0.000 0.434 11 T N -0.803 113.695 114.554 -0.093 0.000 2.684 11 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 11 T C 2.030 176.679 174.700 -0.086 0.000 1.036 11 T CA 1.004 63.049 62.100 -0.092 0.000 1.148 11 T CB -0.216 68.609 68.868 -0.071 0.000 0.863 11 T HN 0.237 nan 8.240 nan 0.000 0.436 12 R N 0.686 121.144 120.500 -0.070 0.000 2.119 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.246 12 R C 2.415 178.667 176.300 -0.079 0.000 1.146 12 R CA 1.333 57.394 56.100 -0.065 0.000 0.962 12 R CB -0.926 29.342 30.300 -0.052 0.000 0.863 12 R HN 0.481 nan 8.270 nan 0.000 0.442 13 I N -0.070 120.444 120.570 -0.094 0.000 2.252 13 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 13 I C 2.865 178.907 176.117 -0.126 0.000 1.102 13 I CA 1.036 62.270 61.300 -0.109 0.000 1.385 13 I CB -0.351 37.574 38.000 -0.124 0.000 1.064 13 I HN 0.121 nan 8.210 nan 0.000 0.414 14 R N 1.131 121.549 120.500 -0.137 0.000 2.066 14 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 14 R C 2.082 178.309 176.300 -0.122 0.000 1.131 14 R CA 1.544 57.553 56.100 -0.150 0.000 0.955 14 R CB -0.159 30.041 30.300 -0.166 0.000 0.851 14 R HN 0.332 nan 8.270 nan 0.000 0.432 15 N N 0.387 119.028 118.700 -0.098 0.000 2.289 15 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 15 N C 1.387 176.855 175.510 -0.071 0.000 1.016 15 N CA 1.326 54.329 53.050 -0.078 0.000 0.872 15 N CB -0.093 38.357 38.487 -0.063 0.000 0.973 15 N HN 0.306 nan 8.380 nan 0.000 0.433 16 A N 0.427 123.205 122.820 -0.071 0.000 1.878 16 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 16 A C 2.377 179.937 177.584 -0.040 0.000 1.192 16 A CA 1.937 53.946 52.037 -0.046 0.000 0.619 16 A CB -1.217 17.758 19.000 -0.041 0.000 0.837 16 A HN 0.443 nan 8.150 nan 0.000 0.446 17 T N -1.291 113.219 114.554 -0.073 0.000 2.653 17 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 17 T C 1.926 176.458 174.700 -0.280 0.000 1.035 17 T CA 1.815 63.861 62.100 -0.091 0.000 1.154 17 T CB -0.433 68.325 68.868 -0.184 0.000 0.862 17 T HN 0.307 nan 8.240 nan 0.000 0.441 18 R N 1.161 121.516 120.500 -0.241 0.000 2.139 18 R HA 0.001 4.340 4.340 -0.000 0.000 0.243 18 R C 2.625 178.779 176.300 -0.243 0.000 1.145 18 R CA 1.377 57.320 56.100 -0.261 0.000 0.976 18 R CB -1.012 29.217 30.300 -0.119 0.000 0.866 18 R HN 0.674 nan 8.270 nan 0.000 0.449 19 V N -4.250 115.589 119.914 -0.125 0.000 3.650 19 V HA 0.140 4.260 4.120 -0.000 0.000 0.271 19 V C -0.245 175.948 176.094 0.165 0.000 1.281 19 V CA -0.118 62.212 62.300 0.051 0.000 1.120 19 V CB -0.608 31.235 31.823 0.033 0.000 0.856 19 V HN 0.479 nan 8.190 nan 0.000 0.443 20 Y N -1.037 119.272 120.300 0.014 0.000 4.134 20 Y HA -0.168 4.381 4.550 -0.000 0.000 0.234 20 Y C 0.987 176.817 175.900 -0.116 0.000 1.200 20 Y CA 0.443 58.441 58.100 -0.171 0.000 1.958 20 Y CB -2.207 36.027 38.460 -0.376 0.000 1.605 20 Y HN 0.320 nan 8.280 nan 0.000 0.690 21 K N 1.022 121.494 120.400 0.120 0.000 2.285 21 K HA -0.019 4.300 4.320 -0.000 0.000 0.255 21 K C 1.483 178.175 176.600 0.154 0.000 1.000 21 K CA 0.459 56.800 56.287 0.091 0.000 0.887 21 K CB 0.494 33.023 32.500 0.048 0.000 0.997 21 K HN 0.612 nan 8.250 nan 0.000 0.510 22 E N -0.083 120.179 120.200 0.103 0.000 2.140 22 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 22 E C -0.367 176.282 176.600 0.082 0.000 0.973 22 E CA 0.272 56.759 56.400 0.145 0.000 0.829 22 E CB 0.429 30.203 29.700 0.122 0.000 0.781 22 E HN 0.410 nan 8.360 nan 0.000 0.466 23 S N -0.232 115.446 115.700 -0.038 0.000 2.590 23 S HA 0.222 4.692 4.470 -0.000 0.000 0.286 23 S C -1.138 173.359 174.600 -0.172 0.000 1.147 23 S CA -0.807 57.267 58.200 -0.210 0.000 0.963 23 S CB 1.540 64.383 63.200 -0.593 0.000 1.124 23 S HN 0.029 nan 8.310 nan 0.000 0.458 24 T N 4.641 119.108 114.554 -0.145 0.000 2.867 24 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 24 T C -0.426 174.192 174.700 -0.137 0.000 1.000 24 T CA -0.670 61.355 62.100 -0.125 0.000 1.042 24 T CB 0.915 69.731 68.868 -0.088 0.000 0.973 24 T HN 0.686 nan 8.240 nan 0.000 0.465 25 D N 1.072 121.390 120.400 -0.138 0.000 2.433 25 D HA 0.551 5.191 4.640 -0.000 0.000 0.255 25 D C -0.215 176.064 176.300 -0.035 0.000 1.226 25 D CA -0.428 53.509 54.000 -0.104 0.000 1.015 25 D CB 1.113 41.794 40.800 -0.197 0.000 1.091 25 D HN 0.363 nan 8.370 nan 0.000 0.527 26 V N -1.043 118.941 119.914 0.117 0.000 3.036 26 V HA 0.281 4.401 4.120 -0.000 0.000 0.288 26 V C -3.007 173.335 176.094 0.413 0.000 1.407 26 V CA -1.814 60.607 62.300 0.202 0.000 0.983 26 V CB 2.434 34.291 31.823 0.056 0.000 1.128 26 V HN 0.239 nan 8.190 nan 0.000 0.439 27 P HA 0.264 nan 4.420 nan 0.000 0.261 27 P C -0.297 176.948 177.300 -0.092 0.000 1.183 27 P CA 0.669 63.706 63.100 -0.105 0.000 0.761 27 P CB 0.507 32.170 31.700 -0.061 0.000 0.785 28 A N 3.274 125.992 122.820 -0.171 0.000 2.407 28 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 28 A C 0.341 177.887 177.584 -0.062 0.000 1.082 28 A CA 0.391 52.379 52.037 -0.082 0.000 0.785 28 A CB 0.019 18.979 19.000 -0.067 0.000 1.020 28 A HN 0.467 nan 8.150 nan 0.000 0.489 29 S N 0.217 115.898 115.700 -0.033 0.000 2.583 29 S HA 0.281 4.751 4.470 -0.000 0.000 0.294 29 S C 0.700 175.311 174.600 0.018 0.000 1.121 29 S CA -0.129 58.071 58.200 0.000 0.000 0.910 29 S CB 0.841 64.055 63.200 0.023 0.000 1.102 29 S HN 1.000 nan 8.310 nan 0.000 0.451 30 R N 2.734 123.257 120.500 0.038 0.000 2.133 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.245 30 R C 1.778 178.116 176.300 0.063 0.000 1.137 30 R CA 2.741 58.869 56.100 0.047 0.000 0.947 30 R CB -0.683 29.654 30.300 0.062 0.000 0.865 30 R HN 0.694 nan 8.270 nan 0.000 0.437 31 F N 1.378 121.312 119.950 -0.027 0.000 2.171 31 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 31 F C 2.056 177.829 175.800 -0.045 0.000 1.090 31 F CA 1.609 59.593 58.000 -0.027 0.000 1.293 31 F CB -0.085 38.903 39.000 -0.019 0.000 1.013 31 F HN -0.011 nan 8.300 nan 0.000 0.486 32 K N 0.243 120.633 120.400 -0.016 0.000 2.103 32 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 32 K C 2.064 178.507 176.600 -0.261 0.000 1.048 32 K CA 1.576 57.779 56.287 -0.140 0.000 0.930 32 K CB -0.250 32.222 32.500 -0.048 0.000 0.716 32 K HN 0.355 nan 8.250 nan 0.000 0.444 33 E N 0.880 120.946 120.200 -0.224 0.000 2.026 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.206 33 E C 1.867 178.290 176.600 -0.295 0.000 1.028 33 E CA 1.384 57.608 56.400 -0.292 0.000 0.845 33 E CB -0.172 29.443 29.700 -0.143 0.000 0.772 33 E HN 0.290 nan 8.360 nan 0.000 0.462 34 E N 0.545 120.600 120.200 -0.241 0.000 2.164 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.206 34 E C 2.205 178.669 176.600 -0.225 0.000 1.032 34 E CA 1.110 57.385 56.400 -0.209 0.000 0.832 34 E CB -0.521 29.024 29.700 -0.257 0.000 0.742 34 E HN 0.353 nan 8.360 nan 0.000 0.460 35 I N 0.790 121.161 120.570 -0.332 0.000 2.127 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 35 I C 2.699 178.717 176.117 -0.166 0.000 1.075 35 I CA 1.163 62.309 61.300 -0.255 0.000 1.334 35 I CB -1.451 36.382 38.000 -0.278 0.000 1.040 35 I HN 0.075 nan 8.210 nan 0.000 0.405 36 L N 0.528 121.623 121.223 -0.215 0.000 1.955 36 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 36 L C 2.912 179.780 176.870 -0.003 0.000 1.072 36 L CA 1.806 56.545 54.840 -0.168 0.000 0.755 36 L CB -0.913 40.866 42.059 -0.467 0.000 0.888 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 R N 0.935 121.445 120.500 0.017 0.000 2.159 37 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 37 R C 2.193 178.561 176.300 0.113 0.000 1.136 37 R CA 2.430 58.648 56.100 0.197 0.000 0.951 37 R CB -0.642 29.744 30.300 0.144 0.000 0.876 37 R HN 0.380 nan 8.270 nan 0.000 0.440 38 I N 0.662 121.260 120.570 0.048 0.000 2.163 38 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 38 I C 2.533 178.711 176.117 0.103 0.000 1.081 38 I CA 0.689 62.023 61.300 0.057 0.000 1.353 38 I CB -0.398 37.616 38.000 0.022 0.000 1.054 38 I HN 0.240 nan 8.210 nan 0.000 0.407 39 L N 1.281 122.553 121.223 0.083 0.000 2.129 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 39 L C 2.422 179.429 176.870 0.228 0.000 1.087 39 L CA 2.192 57.117 54.840 0.141 0.000 0.757 39 L CB -0.755 41.317 42.059 0.021 0.000 0.896 39 L HN 0.220 nan 8.230 nan 0.000 0.434 40 A N -0.876 122.044 122.820 0.166 0.000 1.861 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.212 40 A C 2.471 180.114 177.584 0.097 0.000 1.199 40 A CA 1.005 53.132 52.037 0.150 0.000 0.613 40 A CB -0.640 18.469 19.000 0.182 0.000 0.846 40 A HN 0.417 nan 8.150 nan 0.000 0.446 41 R N 0.062 120.617 120.500 0.091 0.000 2.133 41 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 41 R C 1.274 177.591 176.300 0.029 0.000 1.151 41 R CA 1.894 58.026 56.100 0.053 0.000 0.971 41 R CB -0.297 30.036 30.300 0.055 0.000 0.866 41 R HN 0.479 nan 8.270 nan 0.000 0.447 42 E N -0.916 119.317 120.200 0.055 0.000 2.427 42 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 42 E C 0.912 177.401 176.600 -0.185 0.000 1.028 42 E CA 0.950 57.346 56.400 -0.005 0.000 0.864 42 E CB 0.292 30.068 29.700 0.127 0.000 0.813 42 E HN 0.689 nan 8.360 nan 0.000 0.514 43 G N 0.580 109.294 108.800 -0.142 0.000 2.135 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.183 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.183 43 G C 0.434 175.161 174.900 -0.288 0.000 1.004 43 G CA -0.054 44.919 45.100 -0.212 0.000 0.677 43 G HN 0.215 nan 8.290 nan 0.000 0.512 44 F N 0.665 120.601 119.950 -0.022 0.000 2.664 44 F HA 0.427 4.954 4.527 -0.000 0.000 0.296 44 F C 1.528 177.282 175.800 -0.076 0.000 1.125 44 F CA 0.866 58.831 58.000 -0.059 0.000 1.444 44 F CB 0.336 39.300 39.000 -0.059 0.000 1.114 44 F HN 0.401 nan 8.300 nan 0.000 0.576 45 I N -4.035 116.602 120.570 0.113 0.000 2.692 45 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 45 I C 0.510 176.676 176.117 0.082 0.000 1.200 45 I CA -1.016 60.330 61.300 0.077 0.000 1.036 45 I CB 2.108 40.168 38.000 0.100 0.000 1.258 45 I HN -0.281 nan 8.210 nan 0.000 0.421 46 K N 2.904 123.355 120.400 0.085 0.000 2.218 46 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 46 K C 0.857 177.504 176.600 0.078 0.000 1.046 46 K CA 1.504 57.836 56.287 0.076 0.000 0.933 46 K CB -0.140 32.419 32.500 0.098 0.000 0.728 46 K HN 1.011 nan 8.250 nan 0.000 0.454 47 G N -1.010 107.888 108.800 0.163 0.000 2.352 47 G HA2 0.211 4.170 3.960 -0.000 0.000 0.283 47 G HA3 0.211 4.170 3.960 -0.000 0.000 0.283 47 G C -1.990 173.126 174.900 0.361 0.000 1.308 47 G CA -0.545 44.652 45.100 0.161 0.000 0.892 47 G HN 0.160 nan 8.290 nan 0.000 0.504 48 Y N -0.991 119.433 120.300 0.207 0.000 2.705 48 Y HA 0.856 5.406 4.550 -0.000 0.000 0.332 48 Y C -0.934 175.085 175.900 0.199 0.000 1.221 48 Y CA -0.550 57.691 58.100 0.236 0.000 1.059 48 Y CB 1.463 39.988 38.460 0.109 0.000 1.298 48 Y HN 1.217 nan 8.280 nan 0.000 0.459 49 E N 0.177 120.633 120.200 0.426 0.000 2.431 49 E HA 0.449 4.799 4.350 -0.000 0.000 0.287 49 E C -1.805 174.964 176.600 0.282 0.000 1.032 49 E CA -1.277 55.269 56.400 0.243 0.000 0.839 49 E CB 1.106 30.882 29.700 0.126 0.000 1.218 49 E HN 0.647 nan 8.360 nan 0.000 0.424 50 R N 0.656 121.292 120.500 0.226 0.000 2.698 50 R HA 0.407 4.747 4.340 -0.000 0.000 0.266 50 R C 0.428 176.816 176.300 0.146 0.000 1.026 50 R CA 0.455 56.658 56.100 0.172 0.000 1.102 50 R CB 0.311 30.687 30.300 0.126 0.000 0.978 50 R HN 0.530 nan 8.270 nan 0.000 0.436 51 V N -2.168 117.832 119.914 0.144 0.000 3.554 51 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 51 V C -1.065 175.111 176.094 0.137 0.000 1.435 51 V CA -0.763 61.616 62.300 0.133 0.000 0.978 51 V CB 2.105 34.008 31.823 0.132 0.000 1.144 51 V HN 0.673 nan 8.190 nan 0.000 0.479 52 D N -1.078 119.410 120.400 0.145 0.000 2.614 52 D HA 0.516 5.156 4.640 -0.000 0.000 0.203 52 D C -1.736 174.654 176.300 0.151 0.000 1.312 52 D CA -0.098 53.995 54.000 0.155 0.000 0.889 52 D CB 1.818 42.674 40.800 0.093 0.000 1.615 52 D HN 0.563 nan 8.370 nan 0.000 0.567 53 V N 4.480 124.538 119.914 0.240 0.000 2.333 53 V HA 0.289 4.409 4.120 -0.000 0.000 0.274 53 V C 0.288 176.466 176.094 0.140 0.000 1.028 53 V CA -0.520 61.866 62.300 0.144 0.000 0.851 53 V CB 1.464 33.323 31.823 0.059 0.000 1.000 53 V HN 0.794 nan 8.190 nan 0.000 0.456 54 D N 4.534 124.982 120.400 0.079 0.000 2.733 54 D HA -0.216 4.424 4.640 -0.000 0.000 0.232 54 D C 1.118 177.457 176.300 0.065 0.000 1.161 54 D CA 1.328 55.365 54.000 0.061 0.000 0.653 54 D CB -0.573 40.258 40.800 0.052 0.000 1.052 54 D HN 1.367 nan 8.370 nan 0.000 0.424 55 G N 0.211 109.051 108.800 0.067 0.000 2.255 55 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.239 55 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.239 55 G C -0.141 174.784 174.900 0.041 0.000 1.083 55 G CA 0.302 45.431 45.100 0.047 0.000 0.826 55 G HN 0.416 nan 8.290 nan 0.000 0.493 56 K N 0.194 120.636 120.400 0.071 0.000 2.565 56 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 56 K C -3.046 173.501 176.600 -0.089 0.000 0.958 56 K CA -2.125 54.149 56.287 -0.021 0.000 0.806 56 K CB 3.078 35.606 32.500 0.047 0.000 1.194 56 K HN -0.047 nan 8.250 nan 0.000 0.434 57 P HA 0.051 nan 4.420 nan 0.000 0.266 57 P C -1.260 175.846 177.300 -0.325 0.000 1.215 57 P CA 0.344 63.355 63.100 -0.148 0.000 0.763 57 P CB 0.197 31.826 31.700 -0.119 0.000 0.806 58 Y N 1.886 122.197 120.300 0.018 0.000 2.876 58 Y HA 0.637 5.187 4.550 -0.000 0.000 0.317 58 Y C -0.147 175.767 175.900 0.023 0.000 1.369 58 Y CA -1.076 57.029 58.100 0.009 0.000 1.101 58 Y CB 1.521 39.983 38.460 0.003 0.000 1.346 58 Y HN -0.007 nan 8.280 nan 0.000 0.505 59 L N 2.294 123.656 121.223 0.233 0.000 2.491 59 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 59 L C -0.966 175.959 176.870 0.091 0.000 0.971 59 L CA -0.929 53.998 54.840 0.144 0.000 0.857 59 L CB 1.424 43.514 42.059 0.053 0.000 1.226 59 L HN 0.411 nan 8.230 nan 0.000 0.408 60 R N 2.169 122.725 120.500 0.092 0.000 2.491 60 R HA 0.401 4.741 4.340 -0.000 0.000 0.283 60 R C -0.625 175.625 176.300 -0.082 0.000 1.072 60 R CA -0.359 55.688 56.100 -0.088 0.000 1.048 60 R CB 1.403 31.647 30.300 -0.094 0.000 0.983 60 R HN 0.329 nan 8.270 nan 0.000 0.450 61 V N 5.290 125.044 119.914 -0.265 0.000 2.385 61 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 61 V C -0.821 175.164 176.094 -0.181 0.000 1.012 61 V CA -0.887 61.362 62.300 -0.086 0.000 0.832 61 V CB 0.507 32.305 31.823 -0.042 0.000 1.028 61 V HN 0.561 nan 8.190 nan 0.000 0.436 62 Y N 4.607 124.951 120.300 0.073 0.000 2.531 62 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 62 Y C 0.659 176.583 175.900 0.040 0.000 1.024 62 Y CA -0.337 57.798 58.100 0.059 0.000 1.306 62 Y CB 0.295 38.786 38.460 0.053 0.000 1.149 62 Y HN 0.461 nan 8.280 nan 0.000 0.527 63 L N 4.305 125.596 121.223 0.114 0.000 2.417 63 L HA 0.317 4.657 4.340 -0.000 0.000 0.268 63 L C 0.320 177.155 176.870 -0.058 0.000 1.158 63 L CA -0.457 54.365 54.840 -0.030 0.000 0.819 63 L CB 0.655 42.670 42.059 -0.073 0.000 1.112 63 L HN 0.552 nan 8.230 nan 0.000 0.458 64 K N 1.506 121.755 120.400 -0.251 0.000 2.123 64 K HA 0.572 4.892 4.320 -0.000 0.000 0.248 64 K C -1.596 174.692 176.600 -0.520 0.000 0.969 64 K CA -0.518 55.661 56.287 -0.179 0.000 0.882 64 K CB 1.269 33.720 32.500 -0.081 0.000 1.080 64 K HN 0.367 nan 8.250 nan 0.000 0.441 65 Y N -1.320 119.027 120.300 0.077 0.000 2.638 65 Y HA 0.347 4.897 4.550 -0.000 0.000 0.335 65 Y C 0.456 176.409 175.900 0.088 0.000 1.155 65 Y CA -0.955 57.208 58.100 0.106 0.000 1.046 65 Y CB 1.720 40.286 38.460 0.177 0.000 1.303 65 Y HN 0.744 nan 8.280 nan 0.000 0.460 66 G N 1.006 109.975 108.800 0.282 0.000 2.580 66 G HA2 0.521 4.480 3.960 -0.000 0.000 0.278 66 G HA3 0.521 4.480 3.960 -0.000 0.000 0.278 66 G C -2.545 172.445 174.900 0.150 0.000 1.212 66 G CA -1.308 43.901 45.100 0.182 0.000 0.939 66 G HN 0.354 nan 8.290 nan 0.000 0.513 67 P HA 0.160 nan 4.420 nan 0.000 0.272 67 P C -0.086 177.239 177.300 0.042 0.000 1.240 67 P CA -0.506 62.630 63.100 0.060 0.000 0.791 67 P CB 0.908 32.637 31.700 0.048 0.000 0.978 68 R N 0.938 121.445 120.500 0.011 0.000 2.694 68 R HA 0.120 4.460 4.340 -0.000 0.000 0.268 68 R C 0.289 176.590 176.300 0.001 0.000 1.061 68 R CA -0.119 55.972 56.100 -0.014 0.000 1.133 68 R CB 0.360 30.641 30.300 -0.031 0.000 1.020 68 R HN 0.362 nan 8.270 nan 0.000 0.475 69 R N 1.943 122.439 120.500 -0.006 0.000 2.598 69 R HA 0.238 4.578 4.340 -0.000 0.000 0.279 69 R C -0.412 175.887 176.300 -0.003 0.000 0.984 69 R CA -0.707 55.397 56.100 0.006 0.000 0.999 69 R CB 1.410 31.719 30.300 0.016 0.000 1.114 69 R HN 0.643 nan 8.270 nan 0.000 0.493 70 Q N 0.311 120.112 119.800 0.003 0.000 2.260 70 Q HA 0.499 4.839 4.340 -0.000 0.000 0.242 70 Q C 0.451 176.451 176.000 0.001 0.000 0.932 70 Q CA 0.052 55.855 55.803 -0.000 0.000 0.891 70 Q CB 1.620 30.360 28.738 0.003 0.000 1.222 70 Q HN 0.819 nan 8.270 nan 0.000 0.453 71 G N 2.060 110.859 108.800 -0.002 0.000 2.660 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.247 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.247 71 G C -2.653 172.246 174.900 -0.002 0.000 1.328 71 G CA -1.211 43.889 45.100 -0.000 0.000 0.884 71 G HN 0.483 nan 8.290 nan 0.000 0.531 72 P HA 0.380 nan 4.420 nan 0.000 0.265 72 P C -0.167 177.133 177.300 -0.001 0.000 1.187 72 P CA 0.952 64.052 63.100 -0.000 0.000 0.766 72 P CB 0.216 31.918 31.700 0.004 0.000 0.820 73 D N 2.239 122.636 120.400 -0.006 0.000 3.400 73 D HA -0.118 4.522 4.640 -0.000 0.000 0.226 73 D C -1.644 174.646 176.300 -0.016 0.000 1.152 73 D CA 0.215 54.210 54.000 -0.009 0.000 1.008 73 D CB -0.419 40.385 40.800 0.006 0.000 0.866 73 D HN 0.368 nan 8.370 nan 0.000 0.402 74 P HA -0.121 nan 4.420 nan 0.000 0.279 74 P C -0.204 177.050 177.300 -0.077 0.000 1.451 74 P CA 0.026 63.099 63.100 -0.045 0.000 0.783 74 P CB 0.083 31.750 31.700 -0.055 0.000 1.490 75 R N 1.827 122.288 120.500 -0.064 0.000 2.488 75 R HA 0.086 4.426 4.340 -0.000 0.000 0.317 75 R C -2.032 174.238 176.300 -0.050 0.000 0.941 75 R CA -1.454 54.589 56.100 -0.094 0.000 1.076 75 R CB -1.151 29.162 30.300 0.023 0.000 0.917 75 R HN 0.304 nan 8.270 nan 0.000 0.407 76 P HA 0.005 nan 4.420 nan 0.000 0.271 76 P C 0.042 177.480 177.300 0.230 0.000 1.233 76 P CA -0.190 62.917 63.100 0.011 0.000 0.764 76 P CB 0.531 32.184 31.700 -0.078 0.000 0.825 77 E N 3.711 124.036 120.200 0.208 0.000 2.508 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.266 77 E C -0.059 176.742 176.600 0.335 0.000 1.010 77 E CA 0.464 57.021 56.400 0.262 0.000 0.955 77 E CB 0.333 30.161 29.700 0.213 0.000 0.946 77 E HN 0.289 nan 8.360 nan 0.000 0.454 78 Q N 2.289 122.288 119.800 0.332 0.000 2.317 78 Q HA 0.138 4.477 4.340 -0.000 0.000 0.229 78 Q C 0.531 176.508 176.000 -0.039 0.000 0.984 78 Q CA -0.209 55.701 55.803 0.178 0.000 0.911 78 Q CB 1.658 30.451 28.738 0.092 0.000 1.217 78 Q HN 0.594 nan 8.270 nan 0.000 0.501 79 V N 0.806 120.618 119.914 -0.170 0.000 2.795 79 V HA 0.004 4.124 4.120 -0.000 0.000 0.243 79 V C 0.485 176.426 176.094 -0.254 0.000 1.069 79 V CA 0.691 62.868 62.300 -0.204 0.000 1.089 79 V CB 0.365 32.109 31.823 -0.131 0.000 0.756 79 V HN 0.511 nan 8.190 nan 0.000 0.471 80 I N 0.050 120.471 120.570 -0.247 0.000 2.306 80 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 80 I C 0.867 176.794 176.117 -0.316 0.000 1.036 80 I CA 0.108 61.269 61.300 -0.231 0.000 1.221 80 I CB 0.778 38.650 38.000 -0.214 0.000 1.385 80 I HN 0.167 nan 8.210 nan 0.000 0.472 81 H N 2.667 121.703 119.070 -0.057 0.000 2.497 81 H HA 0.168 4.724 4.556 -0.000 0.000 0.282 81 H C 0.107 175.243 175.328 -0.321 0.000 1.003 81 H CA 0.503 56.478 56.048 -0.122 0.000 1.307 81 H CB 0.186 29.939 29.762 -0.015 0.000 1.437 81 H HN 0.638 nan 8.280 nan 0.000 0.544 82 H N -0.550 118.192 119.070 -0.547 0.000 3.029 82 H HA 0.498 5.054 4.556 -0.000 0.000 0.358 82 H C -1.779 173.163 175.328 -0.642 0.000 1.129 82 H CA -0.888 54.664 56.048 -0.826 0.000 1.230 82 H CB 1.680 30.268 29.762 -1.956 0.000 1.827 82 H HN 0.127 nan 8.280 nan 0.000 0.530 83 I N 4.739 124.872 120.570 -0.729 0.000 2.743 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 83 I C -1.944 173.906 176.117 -0.445 0.000 1.343 83 I CA -0.546 60.489 61.300 -0.442 0.000 1.038 83 I CB 1.430 39.221 38.000 -0.347 0.000 1.311 83 I HN 0.819 nan 8.210 nan 0.000 0.426 84 R N 6.345 126.705 120.500 -0.234 0.000 2.563 84 R HA 0.381 4.720 4.340 -0.000 0.000 0.262 84 R C -1.618 174.648 176.300 -0.056 0.000 1.128 84 R CA -0.810 55.198 56.100 -0.153 0.000 0.969 84 R CB 1.756 31.987 30.300 -0.116 0.000 1.251 84 R HN 0.776 nan 8.270 nan 0.000 0.442 85 R N 4.601 125.068 120.500 -0.055 0.000 2.491 85 R HA 0.153 4.493 4.340 -0.000 0.000 0.283 85 R C 0.573 176.866 176.300 -0.013 0.000 1.072 85 R CA -0.198 55.884 56.100 -0.029 0.000 1.048 85 R CB 0.555 30.837 30.300 -0.031 0.000 0.983 85 R HN 0.562 nan 8.270 nan 0.000 0.450 86 I N 1.417 121.983 120.570 -0.006 0.000 3.025 86 I HA -0.013 4.157 4.170 -0.000 0.000 0.236 86 I C 0.817 176.912 176.117 -0.037 0.000 1.063 86 I CA 0.654 61.949 61.300 -0.008 0.000 1.476 86 I CB -1.161 36.840 38.000 0.002 0.000 1.331 86 I HN 0.545 nan 8.210 nan 0.000 0.457 87 S N 2.833 118.499 115.700 -0.057 0.000 2.481 87 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 87 S C 0.141 174.698 174.600 -0.072 0.000 1.243 87 S CA -0.200 57.938 58.200 -0.104 0.000 1.078 87 S CB -0.267 62.834 63.200 -0.164 0.000 0.916 87 S HN 0.140 nan 8.310 nan 0.000 0.495 88 K N 5.401 125.759 120.400 -0.070 0.000 2.240 88 K HA 0.411 4.731 4.320 -0.000 0.000 0.237 88 K C -1.622 174.944 176.600 -0.056 0.000 1.027 88 K CA -2.202 54.055 56.287 -0.051 0.000 0.937 88 K CB 0.306 32.782 32.500 -0.040 0.000 1.171 88 K HN 0.300 nan 8.250 nan 0.000 0.479 89 P HA -0.088 nan 4.420 nan 0.000 0.222 89 P C 0.769 178.049 177.300 -0.033 0.000 1.153 89 P CA 1.134 64.211 63.100 -0.038 0.000 0.798 89 P CB 0.080 31.762 31.700 -0.030 0.000 0.796 90 G N -0.566 108.215 108.800 -0.031 0.000 3.233 90 G HA2 0.019 3.979 3.960 -0.000 0.000 0.227 90 G HA3 0.019 3.979 3.960 -0.000 0.000 0.227 90 G C 0.604 175.486 174.900 -0.029 0.000 1.175 90 G CA -0.223 44.862 45.100 -0.025 0.000 0.781 90 G HN 0.232 nan 8.290 nan 0.000 0.542 91 R N 0.294 120.767 120.500 -0.045 0.000 3.025 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 91 R C -0.864 175.370 176.300 -0.110 0.000 1.493 91 R CA -0.694 55.371 56.100 -0.058 0.000 0.923 91 R CB 0.204 30.476 30.300 -0.047 0.000 1.467 91 R HN 0.034 nan 8.270 nan 0.000 0.395 92 R N 1.791 122.204 120.500 -0.146 0.000 2.491 92 R HA 0.263 4.603 4.340 -0.000 0.000 0.283 92 R C -0.096 175.916 176.300 -0.479 0.000 1.072 92 R CA -0.392 55.509 56.100 -0.331 0.000 1.048 92 R CB 0.950 31.049 30.300 -0.335 0.000 0.983 92 R HN 0.171 nan 8.270 nan 0.000 0.450 93 V N 4.394 123.971 119.914 -0.561 0.000 2.459 93 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 93 V C -0.870 174.875 176.094 -0.581 0.000 1.029 93 V CA -0.755 61.291 62.300 -0.424 0.000 0.874 93 V CB 1.036 32.746 31.823 -0.189 0.000 0.985 93 V HN 0.520 nan 8.190 nan 0.000 0.438 94 Y N 3.124 123.431 120.300 0.012 0.000 2.406 94 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 94 Y C -0.104 175.804 175.900 0.014 0.000 0.975 94 Y CA -1.130 56.978 58.100 0.013 0.000 1.056 94 Y CB 2.309 40.773 38.460 0.007 0.000 1.210 94 Y HN 0.557 nan 8.280 nan 0.000 0.448 95 V N -0.133 119.886 119.914 0.175 0.000 2.735 95 V HA 1.040 5.160 4.120 -0.000 0.000 0.310 95 V C 0.101 176.245 176.094 0.084 0.000 1.061 95 V CA -0.869 61.492 62.300 0.101 0.000 0.913 95 V CB 1.579 33.443 31.823 0.068 0.000 1.005 95 V HN 0.908 nan 8.190 nan 0.000 0.428 96 G N 1.114 109.950 108.800 0.059 0.000 2.507 96 G HA2 0.414 4.374 3.960 -0.000 0.000 0.271 96 G HA3 0.414 4.374 3.960 -0.000 0.000 0.271 96 G C 0.703 175.625 174.900 0.037 0.000 1.189 96 G CA 0.091 45.216 45.100 0.042 0.000 0.859 96 G HN 1.340 nan 8.290 nan 0.000 0.542 97 V N 1.019 120.952 119.914 0.031 0.000 2.490 97 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 97 V C 2.133 178.241 176.094 0.024 0.000 1.061 97 V CA 1.559 63.876 62.300 0.028 0.000 1.064 97 V CB -0.304 31.533 31.823 0.024 0.000 0.670 97 V HN 0.581 nan 8.190 nan 0.000 0.461 98 K N 1.202 121.615 120.400 0.021 0.000 2.668 98 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 98 K C 0.146 176.757 176.600 0.017 0.000 1.016 98 K CA 0.699 56.996 56.287 0.017 0.000 1.131 98 K CB -0.495 32.013 32.500 0.014 0.000 0.891 98 K HN 0.906 nan 8.250 nan 0.000 0.499 99 E N -0.261 119.952 120.200 0.021 0.000 3.686 99 E HA 0.195 4.544 4.350 -0.000 0.000 0.219 99 E C -0.641 175.974 176.600 0.025 0.000 1.076 99 E CA -0.122 56.290 56.400 0.021 0.000 1.439 99 E CB -0.617 29.096 29.700 0.023 0.000 1.193 99 E HN 0.007 nan 8.360 nan 0.000 0.382 100 I N 1.697 122.282 120.570 0.025 0.000 2.359 100 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 100 I C -2.010 174.120 176.117 0.022 0.000 0.987 100 I CA -2.385 58.932 61.300 0.029 0.000 1.225 100 I CB 0.874 38.894 38.000 0.033 0.000 1.366 100 I HN -0.015 nan 8.210 nan 0.000 0.466 101 P HA 0.145 nan 4.420 nan 0.000 0.269 101 P C -1.147 176.161 177.300 0.014 0.000 1.209 101 P CA -0.310 62.800 63.100 0.016 0.000 0.776 101 P CB 0.442 32.155 31.700 0.023 0.000 0.876 102 R N 1.485 121.984 120.500 -0.002 0.000 2.247 102 R HA 0.372 4.712 4.340 -0.000 0.000 0.329 102 R C -0.875 175.404 176.300 -0.036 0.000 1.014 102 R CA -0.644 55.449 56.100 -0.011 0.000 0.907 102 R CB 0.157 30.446 30.300 -0.020 0.000 1.146 102 R HN 0.143 nan 8.270 nan 0.000 0.499 103 V N 3.619 123.522 119.914 -0.018 0.000 2.521 103 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 103 V C 1.147 177.141 176.094 -0.167 0.000 1.034 103 V CA -0.321 61.943 62.300 -0.060 0.000 1.045 103 V CB 0.394 32.256 31.823 0.066 0.000 0.974 103 V HN 0.820 nan 8.190 nan 0.000 0.480 104 R N 4.295 124.572 120.500 -0.371 0.000 3.038 104 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 104 R C 0.780 176.949 176.300 -0.218 0.000 0.866 104 R CA 0.294 56.128 56.100 -0.443 0.000 0.601 104 R CB -0.921 28.970 30.300 -0.682 0.000 1.107 104 R HN 0.717 nan 8.270 nan 0.000 0.492 105 R N -0.994 119.410 120.500 -0.160 0.000 3.591 105 R HA -0.270 4.070 4.340 -0.000 0.000 0.268 105 R C 1.161 177.425 176.300 -0.059 0.000 1.102 105 R CA 1.691 57.734 56.100 -0.095 0.000 0.732 105 R CB -1.893 28.353 30.300 -0.090 0.000 1.117 105 R HN 1.110 nan 8.270 nan 0.000 0.472 106 G N -1.491 107.281 108.800 -0.046 0.000 2.259 106 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.217 106 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.217 106 G C 0.951 175.861 174.900 0.016 0.000 1.001 106 G CA 0.166 45.261 45.100 -0.008 0.000 0.627 106 G HN 0.284 nan 8.290 nan 0.000 0.501 107 L N 1.203 122.426 121.223 0.001 0.000 2.083 107 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 107 L C 2.172 179.120 176.870 0.131 0.000 1.083 107 L CA 1.423 56.292 54.840 0.048 0.000 0.752 107 L CB -0.745 41.332 42.059 0.029 0.000 0.899 107 L HN 0.465 nan 8.230 nan 0.000 0.433 108 G N -0.802 108.066 108.800 0.112 0.000 2.528 108 G HA2 0.451 4.411 3.960 -0.000 0.000 0.289 108 G HA3 0.451 4.411 3.960 -0.000 0.000 0.289 108 G C -0.850 174.178 174.900 0.215 0.000 1.192 108 G CA -0.442 44.804 45.100 0.243 0.000 0.921 108 G HN 0.025 nan 8.290 nan 0.000 0.512 109 I N -0.729 120.001 120.570 0.267 0.000 2.797 109 I HA 0.694 4.864 4.170 -0.000 0.000 0.307 109 I C -0.394 175.803 176.117 0.133 0.000 1.033 109 I CA -1.361 60.054 61.300 0.192 0.000 1.071 109 I CB 2.242 40.390 38.000 0.247 0.000 1.255 109 I HN 0.547 nan 8.210 nan 0.000 0.445 110 A N 8.185 131.062 122.820 0.095 0.000 2.855 110 A HA 0.439 4.759 4.320 -0.000 0.000 0.313 110 A C -0.375 177.241 177.584 0.054 0.000 1.173 110 A CA -0.614 51.466 52.037 0.071 0.000 0.753 110 A CB -0.127 18.914 19.000 0.068 0.000 1.200 110 A HN 0.621 nan 8.150 nan 0.000 0.442 111 I N 0.755 121.347 120.570 0.036 0.000 2.752 111 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 111 I C -0.273 175.865 176.117 0.035 0.000 1.188 111 I CA -0.177 61.138 61.300 0.024 0.000 1.427 111 I CB 0.392 38.384 38.000 -0.012 0.000 1.365 111 I HN 0.543 nan 8.210 nan 0.000 0.585 112 L N 2.520 123.772 121.223 0.047 0.000 2.591 112 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 112 L C -0.462 176.470 176.870 0.103 0.000 0.935 112 L CA -0.575 54.312 54.840 0.078 0.000 0.873 112 L CB 1.547 43.650 42.059 0.074 0.000 1.397 112 L HN 0.610 nan 8.230 nan 0.000 0.414 113 S N 0.677 116.474 115.700 0.161 0.000 2.585 113 S HA 0.776 5.246 4.470 -0.000 0.000 0.273 113 S C -0.131 174.552 174.600 0.138 0.000 1.339 113 S CA 0.540 58.857 58.200 0.195 0.000 1.028 113 S CB 0.581 63.948 63.200 0.279 0.000 0.906 113 S HN 1.061 nan 8.310 nan 0.000 0.528 114 T N 1.470 116.093 114.554 0.115 0.000 2.749 114 T HA 0.311 4.661 4.350 -0.000 0.000 0.310 114 T C 0.871 175.608 174.700 0.062 0.000 1.496 114 T CA -0.322 61.826 62.100 0.080 0.000 1.006 114 T CB 0.849 69.757 68.868 0.065 0.000 1.457 114 T HN 0.514 nan 8.240 nan 0.000 0.497 115 S N 1.054 116.778 115.700 0.040 0.000 2.419 115 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 115 S C 1.686 176.305 174.600 0.031 0.000 1.019 115 S CA 0.799 59.016 58.200 0.028 0.000 0.982 115 S CB -0.075 63.133 63.200 0.013 0.000 0.789 115 S HN 0.480 nan 8.310 nan 0.000 0.490 116 K N 0.746 121.167 120.400 0.035 0.000 2.314 116 K HA 0.332 4.652 4.320 -0.000 0.000 0.198 116 K C 1.169 177.793 176.600 0.039 0.000 1.045 116 K CA 0.564 56.871 56.287 0.032 0.000 0.988 116 K CB 0.104 32.621 32.500 0.028 0.000 0.783 116 K HN 0.439 nan 8.250 nan 0.000 0.484 117 G N -0.165 108.666 108.800 0.051 0.000 2.369 117 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.295 117 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.295 117 G C -1.417 173.522 174.900 0.064 0.000 1.298 117 G CA -0.827 44.308 45.100 0.059 0.000 0.940 117 G HN -0.161 nan 8.290 nan 0.000 0.536 118 V N 0.908 120.852 119.914 0.050 0.000 2.508 118 V HA 0.565 4.685 4.120 -0.000 0.000 0.281 118 V C 0.584 176.690 176.094 0.019 0.000 1.041 118 V CA 0.211 62.527 62.300 0.026 0.000 1.016 118 V CB 0.060 31.847 31.823 -0.059 0.000 0.984 118 V HN 0.681 nan 8.190 nan 0.000 0.478 119 L N 3.329 124.570 121.223 0.030 0.000 2.424 119 L HA 0.627 4.966 4.340 -0.000 0.000 0.258 119 L C 0.368 177.260 176.870 0.037 0.000 0.995 119 L CA -0.811 54.048 54.840 0.033 0.000 0.821 119 L CB 2.262 44.344 42.059 0.038 0.000 1.383 119 L HN 0.651 nan 8.230 nan 0.000 0.410 120 T N -3.074 111.505 114.554 0.042 0.000 2.748 120 T HA 0.015 4.365 4.350 -0.000 0.000 0.304 120 T C 0.946 175.676 174.700 0.050 0.000 1.041 120 T CA 0.320 62.452 62.100 0.053 0.000 1.033 120 T CB 0.656 69.562 68.868 0.063 0.000 0.995 120 T HN 0.806 nan 8.240 nan 0.000 0.536 121 D N 1.401 121.835 120.400 0.055 0.000 2.133 121 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 121 D C 2.029 178.354 176.300 0.041 0.000 0.997 121 D CA 1.543 55.573 54.000 0.049 0.000 0.840 121 D CB -0.356 40.475 40.800 0.051 0.000 0.947 121 D HN 0.703 nan 8.370 nan 0.000 0.452 122 R N 0.364 120.889 120.500 0.042 0.000 2.057 122 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 122 R C 2.517 178.836 176.300 0.031 0.000 1.136 122 R CA 1.180 57.300 56.100 0.034 0.000 0.952 122 R CB -0.323 29.997 30.300 0.034 0.000 0.848 122 R HN 0.305 nan 8.270 nan 0.000 0.430 123 E N 0.761 120.982 120.200 0.034 0.000 2.209 123 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 123 E C 1.973 178.591 176.600 0.031 0.000 0.993 123 E CA 1.002 57.420 56.400 0.031 0.000 0.819 123 E CB -0.081 29.639 29.700 0.032 0.000 0.745 123 E HN 0.369 nan 8.360 nan 0.000 0.477 124 A N 1.496 124.337 122.820 0.034 0.000 1.851 124 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 124 A C 2.079 179.681 177.584 0.030 0.000 1.195 124 A CA 1.481 53.539 52.037 0.035 0.000 0.622 124 A CB -0.420 18.604 19.000 0.040 0.000 0.831 124 A HN 0.084 nan 8.150 nan 0.000 0.444 125 R N -0.610 119.906 120.500 0.027 0.000 2.096 125 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 125 R C 2.329 178.641 176.300 0.020 0.000 1.127 125 R CA 1.530 57.643 56.100 0.022 0.000 0.968 125 R CB -0.276 30.036 30.300 0.020 0.000 0.861 125 R HN 0.599 nan 8.270 nan 0.000 0.440 126 K N 0.457 120.869 120.400 0.021 0.000 2.001 126 K HA -0.186 4.134 4.320 -0.000 0.000 0.223 126 K C 1.491 178.102 176.600 0.017 0.000 1.055 126 K CA 1.529 57.827 56.287 0.018 0.000 0.965 126 K CB -0.055 32.457 32.500 0.020 0.000 0.730 126 K HN 0.067 nan 8.250 nan 0.000 0.449 127 L N 0.139 121.373 121.223 0.019 0.000 2.599 127 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 127 L C 0.995 177.875 176.870 0.018 0.000 1.141 127 L CA 1.245 56.096 54.840 0.018 0.000 0.877 127 L CB -1.102 40.969 42.059 0.020 0.000 1.009 127 L HN 0.648 nan 8.230 nan 0.000 0.447 128 G N 1.364 110.175 108.800 0.019 0.000 2.333 128 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.296 128 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.296 128 G C 0.116 175.028 174.900 0.019 0.000 1.059 128 G CA 0.445 45.556 45.100 0.018 0.000 1.050 128 G HN 0.351 nan 8.290 nan 0.000 0.508 129 V N -1.997 117.932 119.914 0.024 0.000 2.789 129 V HA 1.024 5.143 4.120 -0.000 0.000 0.311 129 V C 0.671 176.785 176.094 0.035 0.000 1.073 129 V CA -0.296 62.020 62.300 0.027 0.000 0.921 129 V CB 1.922 33.762 31.823 0.028 0.000 1.009 129 V HN 1.254 nan 8.190 nan 0.000 0.426 130 G N 0.558 109.380 108.800 0.036 0.000 2.521 130 G HA2 0.920 4.879 3.960 -0.000 0.000 0.323 130 G HA3 0.920 4.879 3.960 -0.000 0.000 0.323 130 G C -0.105 174.834 174.900 0.065 0.000 1.211 130 G CA -0.326 44.804 45.100 0.051 0.000 0.979 130 G HN 1.683 nan 8.290 nan 0.000 0.490 131 G N -1.383 107.477 108.800 0.100 0.000 2.341 131 G HA2 0.400 4.359 3.960 -0.000 0.000 0.299 131 G HA3 0.400 4.359 3.960 -0.000 0.000 0.299 131 G C -1.276 173.764 174.900 0.234 0.000 1.274 131 G CA -0.704 44.482 45.100 0.143 0.000 0.853 131 G HN 0.678 nan 8.290 nan 0.000 0.493 132 E N 0.462 120.833 120.200 0.285 0.000 2.220 132 E HA 0.210 4.560 4.350 -0.000 0.000 0.272 132 E C 0.147 176.806 176.600 0.099 0.000 1.099 132 E CA -0.391 56.146 56.400 0.229 0.000 0.907 132 E CB 0.372 30.212 29.700 0.234 0.000 1.022 132 E HN 0.415 nan 8.360 nan 0.000 0.428 133 L N 7.049 128.294 121.223 0.037 0.000 2.638 133 L HA -0.059 4.281 4.340 -0.000 0.000 0.273 133 L C 0.785 177.665 176.870 0.017 0.000 1.147 133 L CA -0.483 54.374 54.840 0.029 0.000 0.941 133 L CB 0.254 42.319 42.059 0.010 0.000 1.251 133 L HN 0.795 nan 8.230 nan 0.000 0.479 134 I N 4.228 124.828 120.570 0.050 0.000 2.206 134 I HA -0.060 4.110 4.170 -0.000 0.000 0.239 134 I C 0.967 177.100 176.117 0.027 0.000 1.078 134 I CA 0.911 62.245 61.300 0.058 0.000 1.367 134 I CB -0.863 37.194 38.000 0.095 0.000 1.078 134 I HN 0.770 nan 8.210 nan 0.000 0.413 135 C N -0.415 118.899 119.300 0.022 0.000 3.231 135 C HA 0.638 5.098 4.460 -0.000 0.000 0.343 135 C C -1.108 173.899 174.990 0.028 0.000 1.349 135 C CA -1.101 57.924 59.018 0.013 0.000 1.209 135 C CB 1.236 28.963 27.740 -0.021 0.000 1.475 135 C HN 0.506 nan 8.230 nan 0.000 0.460 136 E N 0.481 120.716 120.200 0.058 0.000 2.299 136 E HA 0.880 5.230 4.350 -0.000 0.000 0.265 136 E C -1.188 175.469 176.600 0.094 0.000 0.911 136 E CA -0.877 55.589 56.400 0.110 0.000 0.789 136 E CB 1.958 31.772 29.700 0.191 0.000 1.246 136 E HN 1.130 nan 8.360 nan 0.000 0.427 137 V N 0.807 120.777 119.914 0.094 0.000 2.752 137 V HA 0.667 4.786 4.120 -0.000 0.000 0.302 137 V C -0.986 175.147 176.094 0.065 0.000 1.133 137 V CA -0.830 61.386 62.300 -0.141 0.000 0.919 137 V CB 0.680 32.177 31.823 -0.544 0.000 1.026 137 V HN 0.896 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.306 121.300 0.010 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.471 57.345 0.210 0.000 1.226 138 W CB 0.000 29.548 29.460 0.147 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535