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 3f1e_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 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 3.411 124.632 121.223 -0.003 0.000 3.010 2 L HA -0.197 4.143 4.340 -0.000 0.000 0.571 2 L C 0.581 177.447 176.870 -0.007 0.000 1.001 2 L CA 0.665 55.503 54.840 -0.003 0.000 1.301 2 L CB -0.246 41.813 42.059 0.001 0.000 1.494 2 L HN 0.715 nan 8.230 nan 0.000 0.722 3 T N 1.570 116.119 114.554 -0.009 0.000 2.559 3 T HA -0.138 4.212 4.350 -0.000 0.000 0.251 3 T C 0.372 175.064 174.700 -0.013 0.000 1.122 3 T CA 1.319 63.412 62.100 -0.012 0.000 1.231 3 T CB -0.093 68.766 68.868 -0.014 0.000 0.881 3 T HN 0.729 nan 8.240 nan 0.000 0.397 4 D N 1.993 122.386 120.400 -0.012 0.000 2.427 4 D HA 0.328 4.968 4.640 -0.000 0.000 0.226 4 D C -1.975 174.324 176.300 -0.001 0.000 1.076 4 D CA -2.382 51.612 54.000 -0.010 0.000 0.849 4 D CB 1.577 42.370 40.800 -0.013 0.000 1.052 4 D HN -0.039 nan 8.370 nan 0.000 0.515 5 P HA -0.134 nan 4.420 nan 0.000 0.219 5 P C 1.138 178.453 177.300 0.025 0.000 1.146 5 P CA 0.605 63.714 63.100 0.016 0.000 0.808 5 P CB 0.235 31.949 31.700 0.023 0.000 0.779 6 I N -0.114 120.480 120.570 0.041 0.000 2.162 6 I HA -0.098 4.072 4.170 -0.000 0.000 0.238 6 I C 2.336 178.456 176.117 0.005 0.000 1.076 6 I CA 1.318 62.650 61.300 0.052 0.000 1.353 6 I CB -2.157 35.910 38.000 0.111 0.000 1.063 6 I HN -0.097 nan 8.210 nan 0.000 0.408 7 A N 1.051 123.869 122.820 -0.003 0.000 1.927 7 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 7 A C 2.203 179.766 177.584 -0.036 0.000 1.185 7 A CA 2.369 54.390 52.037 -0.027 0.000 0.639 7 A CB -1.034 17.950 19.000 -0.027 0.000 0.820 7 A HN 0.591 nan 8.150 nan 0.000 0.451 8 D N -0.582 119.805 120.400 -0.023 0.000 2.108 8 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 8 D C 2.003 178.283 176.300 -0.033 0.000 0.995 8 D CA 2.129 56.115 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 0.417 120.000 119.600 -0.029 0.000 2.082 9 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 9 M C 2.476 178.734 176.300 -0.070 0.000 1.071 9 M CA 1.602 56.876 55.300 -0.044 0.000 1.103 9 M CB -0.256 32.316 32.600 -0.047 0.000 1.307 9 M HN 0.081 nan 8.290 nan 0.000 0.409 10 L N -0.486 120.690 121.223 -0.078 0.000 1.997 10 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 10 L C 2.437 179.239 176.870 -0.113 0.000 1.074 10 L CA 2.195 56.971 54.840 -0.107 0.000 0.763 10 L CB -1.736 40.259 42.059 -0.106 0.000 0.890 10 L HN 0.432 nan 8.230 nan 0.000 0.434 11 T N -0.797 113.701 114.554 -0.093 0.000 2.684 11 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 11 T C 2.032 176.680 174.700 -0.086 0.000 1.036 11 T CA 1.000 63.045 62.100 -0.092 0.000 1.148 11 T CB -0.215 68.610 68.868 -0.071 0.000 0.863 11 T HN 0.239 nan 8.240 nan 0.000 0.436 12 R N 0.693 121.151 120.500 -0.070 0.000 2.119 12 R HA -0.085 4.255 4.340 -0.000 0.000 0.246 12 R C 2.413 178.665 176.300 -0.080 0.000 1.146 12 R CA 1.341 57.402 56.100 -0.065 0.000 0.962 12 R CB -0.932 29.336 30.300 -0.053 0.000 0.863 12 R HN 0.481 nan 8.270 nan 0.000 0.442 13 I N -0.080 120.433 120.570 -0.094 0.000 2.252 13 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 13 I C 2.864 178.905 176.117 -0.127 0.000 1.102 13 I CA 1.025 62.259 61.300 -0.110 0.000 1.385 13 I CB -0.347 37.578 38.000 -0.125 0.000 1.064 13 I HN 0.121 nan 8.210 nan 0.000 0.414 14 R N 1.137 121.554 120.500 -0.138 0.000 2.066 14 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 14 R C 2.100 178.326 176.300 -0.123 0.000 1.131 14 R CA 1.569 57.578 56.100 -0.152 0.000 0.955 14 R CB -0.159 30.042 30.300 -0.166 0.000 0.851 14 R HN 0.329 nan 8.270 nan 0.000 0.432 15 N N 0.391 119.032 118.700 -0.099 0.000 2.223 15 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 15 N C 1.395 176.863 175.510 -0.070 0.000 1.016 15 N CA 1.372 54.375 53.050 -0.078 0.000 0.863 15 N CB -0.120 38.329 38.487 -0.063 0.000 0.983 15 N HN 0.310 nan 8.380 nan 0.000 0.429 16 A N 0.390 123.167 122.820 -0.071 0.000 1.878 16 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 16 A C 2.372 179.932 177.584 -0.040 0.000 1.192 16 A CA 1.903 53.912 52.037 -0.046 0.000 0.619 16 A CB -1.181 17.794 19.000 -0.041 0.000 0.837 16 A HN 0.447 nan 8.150 nan 0.000 0.446 17 T N -1.311 113.198 114.554 -0.076 0.000 2.665 17 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 17 T C 1.930 176.463 174.700 -0.278 0.000 1.035 17 T CA 1.772 63.814 62.100 -0.097 0.000 1.151 17 T CB -0.427 68.327 68.868 -0.190 0.000 0.862 17 T HN 0.304 nan 8.240 nan 0.000 0.438 18 R N 1.176 121.533 120.500 -0.238 0.000 2.139 18 R HA -0.007 4.333 4.340 -0.000 0.000 0.243 18 R C 2.619 178.782 176.300 -0.229 0.000 1.145 18 R CA 1.391 57.339 56.100 -0.254 0.000 0.976 18 R CB -1.032 29.199 30.300 -0.115 0.000 0.866 18 R HN 0.671 nan 8.270 nan 0.000 0.449 19 V N -4.236 115.609 119.914 -0.115 0.000 3.650 19 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 19 V C -0.250 175.947 176.094 0.172 0.000 1.281 19 V CA -0.126 62.210 62.300 0.060 0.000 1.120 19 V CB -0.614 31.231 31.823 0.037 0.000 0.856 19 V HN 0.481 nan 8.190 nan 0.000 0.443 20 Y N -1.031 119.280 120.300 0.018 0.000 4.134 20 Y HA -0.170 4.380 4.550 -0.000 0.000 0.234 20 Y C 0.996 176.827 175.900 -0.115 0.000 1.200 20 Y CA 0.452 58.452 58.100 -0.167 0.000 1.958 20 Y CB -2.193 36.042 38.460 -0.375 0.000 1.605 20 Y HN 0.322 nan 8.280 nan 0.000 0.690 21 K N 1.017 121.490 120.400 0.123 0.000 2.285 21 K HA -0.026 4.294 4.320 -0.000 0.000 0.255 21 K C 1.487 178.180 176.600 0.155 0.000 1.000 21 K CA 0.473 56.816 56.287 0.092 0.000 0.887 21 K CB 0.482 33.011 32.500 0.049 0.000 0.997 21 K HN 0.612 nan 8.250 nan 0.000 0.510 22 E N -0.068 120.194 120.200 0.103 0.000 2.122 22 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 22 E C -0.365 176.284 176.600 0.081 0.000 0.977 22 E CA 0.295 56.782 56.400 0.144 0.000 0.820 22 E CB 0.419 30.191 29.700 0.120 0.000 0.770 22 E HN 0.411 nan 8.360 nan 0.000 0.462 23 S N -0.228 115.449 115.700 -0.038 0.000 2.590 23 S HA 0.215 4.685 4.470 -0.000 0.000 0.286 23 S C -1.147 173.349 174.600 -0.173 0.000 1.147 23 S CA -0.807 57.267 58.200 -0.210 0.000 0.963 23 S CB 1.513 64.359 63.200 -0.589 0.000 1.124 23 S HN 0.029 nan 8.310 nan 0.000 0.458 24 T N 4.679 119.146 114.554 -0.145 0.000 2.867 24 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 24 T C -0.407 174.211 174.700 -0.136 0.000 1.000 24 T CA -0.666 61.360 62.100 -0.124 0.000 1.042 24 T CB 0.916 69.731 68.868 -0.088 0.000 0.973 24 T HN 0.687 nan 8.240 nan 0.000 0.465 25 D N 1.107 121.424 120.400 -0.138 0.000 2.433 25 D HA 0.543 5.183 4.640 -0.000 0.000 0.255 25 D C -0.197 176.081 176.300 -0.037 0.000 1.226 25 D CA -0.422 53.515 54.000 -0.105 0.000 1.015 25 D CB 1.078 41.760 40.800 -0.196 0.000 1.091 25 D HN 0.361 nan 8.370 nan 0.000 0.527 26 V N -1.039 118.943 119.914 0.115 0.000 3.023 26 V HA 0.285 4.405 4.120 -0.000 0.000 0.294 26 V C -3.004 173.341 176.094 0.418 0.000 1.324 26 V CA -1.825 60.595 62.300 0.200 0.000 0.979 26 V CB 2.443 34.300 31.823 0.056 0.000 1.093 26 V HN 0.242 nan 8.190 nan 0.000 0.434 27 P HA 0.270 nan 4.420 nan 0.000 0.261 27 P C -0.310 176.937 177.300 -0.088 0.000 1.183 27 P CA 0.643 63.687 63.100 -0.094 0.000 0.761 27 P CB 0.519 32.187 31.700 -0.053 0.000 0.785 28 A N 3.251 125.970 122.820 -0.169 0.000 2.407 28 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 28 A C 0.340 177.886 177.584 -0.062 0.000 1.082 28 A CA 0.394 52.383 52.037 -0.081 0.000 0.785 28 A CB 0.008 18.966 19.000 -0.069 0.000 1.020 28 A HN 0.469 nan 8.150 nan 0.000 0.489 29 S N 0.187 115.867 115.700 -0.033 0.000 2.583 29 S HA 0.282 4.752 4.470 -0.000 0.000 0.294 29 S C 0.698 175.308 174.600 0.018 0.000 1.121 29 S CA -0.127 58.073 58.200 0.000 0.000 0.910 29 S CB 0.844 64.058 63.200 0.024 0.000 1.102 29 S HN 1.000 nan 8.310 nan 0.000 0.451 30 R N 2.728 123.250 120.500 0.037 0.000 2.133 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 30 R C 1.779 178.117 176.300 0.063 0.000 1.137 30 R CA 2.736 58.864 56.100 0.047 0.000 0.947 30 R CB -0.680 29.657 30.300 0.062 0.000 0.865 30 R HN 0.693 nan 8.270 nan 0.000 0.437 31 F N 1.393 121.327 119.950 -0.027 0.000 2.171 31 F HA -0.105 4.422 4.527 0.000 0.000 0.300 31 F C 2.054 177.827 175.800 -0.045 0.000 1.090 31 F CA 1.618 59.602 58.000 -0.027 0.000 1.293 31 F CB -0.086 38.903 39.000 -0.019 0.000 1.013 31 F HN -0.010 nan 8.300 nan 0.000 0.486 32 K N 0.229 120.620 120.400 -0.015 0.000 2.103 32 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 32 K C 2.065 178.508 176.600 -0.261 0.000 1.048 32 K CA 1.574 57.778 56.287 -0.140 0.000 0.930 32 K CB -0.248 32.224 32.500 -0.048 0.000 0.716 32 K HN 0.358 nan 8.250 nan 0.000 0.444 33 E N 0.879 120.944 120.200 -0.225 0.000 2.026 33 E HA -0.237 4.113 4.350 -0.000 0.000 0.206 33 E C 1.868 178.292 176.600 -0.294 0.000 1.028 33 E CA 1.364 57.588 56.400 -0.293 0.000 0.845 33 E CB -0.165 29.449 29.700 -0.144 0.000 0.772 33 E HN 0.290 nan 8.360 nan 0.000 0.462 34 E N 0.564 120.621 120.200 -0.239 0.000 2.164 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.206 34 E C 2.205 178.670 176.600 -0.225 0.000 1.032 34 E CA 1.082 57.358 56.400 -0.207 0.000 0.832 34 E CB -0.511 29.038 29.700 -0.253 0.000 0.742 34 E HN 0.352 nan 8.360 nan 0.000 0.460 35 I N 0.815 121.185 120.570 -0.333 0.000 2.127 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 35 I C 2.701 178.718 176.117 -0.165 0.000 1.075 35 I CA 1.155 62.302 61.300 -0.256 0.000 1.334 35 I CB -1.463 36.369 38.000 -0.279 0.000 1.040 35 I HN 0.076 nan 8.210 nan 0.000 0.405 36 L N 0.541 121.637 121.223 -0.213 0.000 1.955 36 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 36 L C 2.908 179.779 176.870 0.001 0.000 1.072 36 L CA 1.844 56.586 54.840 -0.163 0.000 0.755 36 L CB -0.936 40.848 42.059 -0.457 0.000 0.888 36 L HN 0.244 nan 8.230 nan 0.000 0.432 37 R N 0.928 121.442 120.500 0.023 0.000 2.159 37 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 37 R C 2.191 178.559 176.300 0.114 0.000 1.136 37 R CA 2.437 58.657 56.100 0.199 0.000 0.951 37 R CB -0.640 29.748 30.300 0.147 0.000 0.876 37 R HN 0.385 nan 8.270 nan 0.000 0.440 38 I N 0.652 121.251 120.570 0.049 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 0.102 0.000 1.081 38 I CA 0.696 62.030 61.300 0.057 0.000 1.353 38 I CB -0.404 37.609 38.000 0.022 0.000 1.054 38 I HN 0.239 nan 8.210 nan 0.000 0.407 39 L N 1.264 122.537 121.223 0.083 0.000 2.129 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 39 L C 2.404 179.410 176.870 0.228 0.000 1.087 39 L CA 2.170 57.095 54.840 0.142 0.000 0.757 39 L CB -0.748 41.324 42.059 0.022 0.000 0.896 39 L HN 0.222 nan 8.230 nan 0.000 0.434 40 A N -0.883 122.036 122.820 0.165 0.000 1.861 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 40 A C 2.466 180.107 177.584 0.096 0.000 1.199 40 A CA 0.974 53.100 52.037 0.149 0.000 0.613 40 A CB -0.644 18.464 19.000 0.180 0.000 0.846 40 A HN 0.410 nan 8.150 nan 0.000 0.446 41 R N 0.067 120.621 120.500 0.090 0.000 2.133 41 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 41 R C 1.297 177.613 176.300 0.028 0.000 1.151 41 R CA 1.920 58.051 56.100 0.052 0.000 0.971 41 R CB -0.314 30.018 30.300 0.054 0.000 0.866 41 R HN 0.479 nan 8.270 nan 0.000 0.447 42 E N -0.899 119.333 120.200 0.053 0.000 2.418 42 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 42 E C 0.926 177.415 176.600 -0.185 0.000 1.026 42 E CA 0.968 57.363 56.400 -0.008 0.000 0.862 42 E CB 0.245 30.017 29.700 0.120 0.000 0.799 42 E HN 0.694 nan 8.360 nan 0.000 0.518 43 G N 0.554 109.269 108.800 -0.142 0.000 2.135 43 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.183 43 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.183 43 G C 0.430 175.157 174.900 -0.288 0.000 1.004 43 G CA -0.044 44.930 45.100 -0.210 0.000 0.677 43 G HN 0.216 nan 8.290 nan 0.000 0.512 44 F N 0.649 120.586 119.950 -0.022 0.000 2.664 44 F HA 0.428 4.955 4.527 0.000 0.000 0.296 44 F C 1.528 177.283 175.800 -0.075 0.000 1.125 44 F CA 0.850 58.815 58.000 -0.059 0.000 1.444 44 F CB 0.335 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 -4.020 116.618 120.570 0.113 0.000 2.692 45 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 45 I C 0.505 176.671 176.117 0.081 0.000 1.200 45 I CA -1.018 60.328 61.300 0.077 0.000 1.036 45 I CB 2.115 40.175 38.000 0.101 0.000 1.258 45 I HN -0.284 nan 8.210 nan 0.000 0.421 46 K N 2.852 123.303 120.400 0.085 0.000 2.218 46 K HA 0.132 4.452 4.320 -0.000 0.000 0.205 46 K C 0.852 177.496 176.600 0.073 0.000 1.046 46 K CA 1.469 57.800 56.287 0.074 0.000 0.933 46 K CB -0.133 32.424 32.500 0.094 0.000 0.728 46 K HN 1.007 nan 8.250 nan 0.000 0.454 47 G N -0.983 107.913 108.800 0.158 0.000 2.352 47 G HA2 0.212 4.172 3.960 -0.000 0.000 0.283 47 G HA3 0.212 4.172 3.960 -0.000 0.000 0.283 47 G C -1.994 173.120 174.900 0.357 0.000 1.308 47 G CA -0.551 44.642 45.100 0.155 0.000 0.892 47 G HN 0.158 nan 8.290 nan 0.000 0.504 48 Y N -1.002 119.420 120.300 0.202 0.000 2.705 48 Y HA 0.856 5.406 4.550 -0.000 0.000 0.332 48 Y C -0.932 175.085 175.900 0.195 0.000 1.221 48 Y CA -0.548 57.693 58.100 0.235 0.000 1.059 48 Y CB 1.462 39.988 38.460 0.110 0.000 1.298 48 Y HN 1.220 nan 8.280 nan 0.000 0.459 49 E N 0.191 120.650 120.200 0.432 0.000 2.431 49 E HA 0.449 4.799 4.350 -0.000 0.000 0.287 49 E C -1.814 174.956 176.600 0.283 0.000 1.032 49 E CA -1.271 55.276 56.400 0.245 0.000 0.839 49 E CB 1.104 30.879 29.700 0.125 0.000 1.218 49 E HN 0.647 nan 8.360 nan 0.000 0.424 50 R N 0.654 121.289 120.500 0.225 0.000 2.698 50 R HA 0.422 4.762 4.340 -0.000 0.000 0.266 50 R C 0.413 176.800 176.300 0.145 0.000 1.026 50 R CA 0.439 56.641 56.100 0.171 0.000 1.102 50 R CB 0.363 30.738 30.300 0.125 0.000 0.978 50 R HN 0.530 nan 8.270 nan 0.000 0.436 51 V N -2.179 117.821 119.914 0.143 0.000 3.554 51 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 51 V C -1.085 175.091 176.094 0.136 0.000 1.435 51 V CA -0.778 61.601 62.300 0.132 0.000 0.978 51 V CB 2.136 34.039 31.823 0.133 0.000 1.144 51 V HN 0.670 nan 8.190 nan 0.000 0.479 52 D N -1.066 119.421 120.400 0.145 0.000 2.614 52 D HA 0.521 5.161 4.640 -0.000 0.000 0.203 52 D C -1.724 174.668 176.300 0.152 0.000 1.312 52 D CA -0.102 53.990 54.000 0.155 0.000 0.889 52 D CB 1.841 42.697 40.800 0.093 0.000 1.615 52 D HN 0.569 nan 8.370 nan 0.000 0.567 53 V N 4.473 124.533 119.914 0.243 0.000 2.333 53 V HA 0.286 4.406 4.120 -0.000 0.000 0.274 53 V C 0.283 176.462 176.094 0.141 0.000 1.028 53 V CA -0.527 61.862 62.300 0.149 0.000 0.851 53 V CB 1.444 33.309 31.823 0.070 0.000 1.000 53 V HN 0.792 nan 8.190 nan 0.000 0.456 54 D N 4.542 124.990 120.400 0.079 0.000 2.733 54 D HA -0.216 4.424 4.640 -0.000 0.000 0.232 54 D C 1.128 177.466 176.300 0.064 0.000 1.161 54 D CA 1.326 55.362 54.000 0.061 0.000 0.653 54 D CB -0.577 40.255 40.800 0.052 0.000 1.052 54 D HN 1.367 nan 8.370 nan 0.000 0.424 55 G N 0.213 109.052 108.800 0.066 0.000 2.203 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 55 G C -0.133 174.790 174.900 0.039 0.000 1.058 55 G CA 0.312 45.440 45.100 0.046 0.000 0.781 55 G HN 0.419 nan 8.290 nan 0.000 0.496 56 K N 0.214 120.654 120.400 0.066 0.000 2.565 56 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 56 K C -3.038 173.503 176.600 -0.099 0.000 0.958 56 K CA -2.135 54.134 56.287 -0.029 0.000 0.806 56 K CB 3.061 35.583 32.500 0.037 0.000 1.194 56 K HN -0.047 nan 8.250 nan 0.000 0.434 57 P HA 0.045 nan 4.420 nan 0.000 0.266 57 P C -1.261 175.839 177.300 -0.333 0.000 1.215 57 P CA 0.359 63.367 63.100 -0.153 0.000 0.763 57 P CB 0.193 31.820 31.700 -0.122 0.000 0.806 58 Y N 1.915 122.225 120.300 0.018 0.000 2.876 58 Y HA 0.640 5.190 4.550 -0.000 0.000 0.317 58 Y C -0.160 175.754 175.900 0.023 0.000 1.369 58 Y CA -1.078 57.028 58.100 0.009 0.000 1.101 58 Y CB 1.518 39.979 38.460 0.002 0.000 1.346 58 Y HN -0.007 nan 8.280 nan 0.000 0.505 59 L N 2.245 123.606 121.223 0.231 0.000 2.482 59 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 59 L C -0.970 175.955 176.870 0.092 0.000 0.967 59 L CA -0.928 53.999 54.840 0.145 0.000 0.851 59 L CB 1.441 43.532 42.059 0.054 0.000 1.242 59 L HN 0.403 nan 8.230 nan 0.000 0.404 60 R N 2.141 122.698 120.500 0.096 0.000 2.491 60 R HA 0.411 4.751 4.340 -0.000 0.000 0.283 60 R C -0.628 175.629 176.300 -0.072 0.000 1.072 60 R CA -0.377 55.672 56.100 -0.084 0.000 1.048 60 R CB 1.430 31.672 30.300 -0.097 0.000 0.983 60 R HN 0.336 nan 8.270 nan 0.000 0.450 61 V N 5.310 125.073 119.914 -0.251 0.000 2.385 61 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 61 V C -0.798 175.197 176.094 -0.164 0.000 1.012 61 V CA -0.885 61.370 62.300 -0.074 0.000 0.832 61 V CB 0.459 32.259 31.823 -0.038 0.000 1.028 61 V HN 0.561 nan 8.190 nan 0.000 0.436 62 Y N 4.586 124.929 120.300 0.072 0.000 2.531 62 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 62 Y C 0.664 176.588 175.900 0.040 0.000 1.024 62 Y CA -0.335 57.801 58.100 0.059 0.000 1.306 62 Y CB 0.287 38.778 38.460 0.053 0.000 1.149 62 Y HN 0.460 nan 8.280 nan 0.000 0.527 63 L N 4.283 125.575 121.223 0.116 0.000 2.417 63 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 63 L C 0.306 177.143 176.870 -0.055 0.000 1.158 63 L CA -0.484 54.338 54.840 -0.029 0.000 0.819 63 L CB 0.665 42.678 42.059 -0.077 0.000 1.112 63 L HN 0.552 nan 8.230 nan 0.000 0.458 64 K N 1.432 121.681 120.400 -0.250 0.000 2.123 64 K HA 0.572 4.892 4.320 -0.000 0.000 0.248 64 K C -1.612 174.684 176.600 -0.508 0.000 0.969 64 K CA -0.525 55.657 56.287 -0.175 0.000 0.882 64 K CB 1.287 33.740 32.500 -0.079 0.000 1.080 64 K HN 0.366 nan 8.250 nan 0.000 0.441 65 Y N -1.265 119.082 120.300 0.078 0.000 2.625 65 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 65 Y C 0.481 176.434 175.900 0.089 0.000 1.123 65 Y CA -0.944 57.219 58.100 0.106 0.000 1.046 65 Y CB 1.730 40.297 38.460 0.179 0.000 1.299 65 Y HN 0.747 nan 8.280 nan 0.000 0.464 66 G N 1.039 110.008 108.800 0.282 0.000 2.616 66 G HA2 0.506 4.466 3.960 -0.000 0.000 0.268 66 G HA3 0.506 4.466 3.960 -0.000 0.000 0.268 66 G C -2.523 172.467 174.900 0.151 0.000 1.213 66 G CA -1.253 43.957 45.100 0.183 0.000 0.926 66 G HN 0.360 nan 8.290 nan 0.000 0.523 67 P HA 0.168 nan 4.420 nan 0.000 0.272 67 P C -0.093 177.233 177.300 0.043 0.000 1.240 67 P CA -0.529 62.608 63.100 0.061 0.000 0.791 67 P CB 0.893 32.623 31.700 0.049 0.000 0.978 68 R N 0.932 121.439 120.500 0.012 0.000 2.734 68 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 68 R C 0.295 176.596 176.300 0.002 0.000 1.044 68 R CA -0.094 55.998 56.100 -0.013 0.000 1.128 68 R CB 0.347 30.629 30.300 -0.031 0.000 1.010 68 R HN 0.357 nan 8.270 nan 0.000 0.461 69 R N 2.032 122.528 120.500 -0.006 0.000 2.598 69 R HA 0.231 4.571 4.340 -0.000 0.000 0.279 69 R C -0.380 175.919 176.300 -0.003 0.000 0.984 69 R CA -0.685 55.419 56.100 0.006 0.000 0.999 69 R CB 1.364 31.674 30.300 0.016 0.000 1.114 69 R HN 0.641 nan 8.270 nan 0.000 0.493 70 Q N 0.323 120.124 119.800 0.003 0.000 2.260 70 Q HA 0.498 4.838 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 0.061 55.864 55.803 -0.000 0.000 0.891 70 Q CB 1.613 30.352 28.738 0.003 0.000 1.222 70 Q HN 0.819 nan 8.270 nan 0.000 0.453 71 G N 2.046 110.845 108.800 -0.002 0.000 2.660 71 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.247 71 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.247 71 G C -2.652 172.246 174.900 -0.002 0.000 1.328 71 G CA -1.218 43.882 45.100 -0.000 0.000 0.884 71 G HN 0.483 nan 8.290 nan 0.000 0.531 72 P HA 0.377 nan 4.420 nan 0.000 0.264 72 P C -0.157 177.143 177.300 -0.001 0.000 1.183 72 P CA 0.981 64.080 63.100 -0.001 0.000 0.763 72 P CB 0.210 31.912 31.700 0.003 0.000 0.807 73 D N 2.275 122.671 120.400 -0.006 0.000 3.508 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 73 D C -1.648 174.642 176.300 -0.016 0.000 1.131 73 D CA 0.213 54.207 54.000 -0.010 0.000 1.040 73 D CB -0.429 40.374 40.800 0.006 0.000 0.879 73 D HN 0.369 nan 8.370 nan 0.000 0.407 74 P HA -0.121 nan 4.420 nan 0.000 0.279 74 P C -0.207 177.046 177.300 -0.078 0.000 1.451 74 P CA 0.023 63.096 63.100 -0.046 0.000 0.783 74 P CB 0.080 31.747 31.700 -0.055 0.000 1.490 75 R N 1.830 122.291 120.500 -0.065 0.000 2.488 75 R HA 0.083 4.423 4.340 -0.000 0.000 0.317 75 R C -2.025 174.246 176.300 -0.050 0.000 0.941 75 R CA -1.430 54.613 56.100 -0.095 0.000 1.076 75 R CB -1.157 29.156 30.300 0.022 0.000 0.917 75 R HN 0.308 nan 8.270 nan 0.000 0.407 76 P HA 0.006 nan 4.420 nan 0.000 0.271 76 P C 0.041 177.482 177.300 0.234 0.000 1.233 76 P CA -0.196 62.913 63.100 0.015 0.000 0.764 76 P CB 0.540 32.197 31.700 -0.072 0.000 0.825 77 E N 3.704 124.031 120.200 0.211 0.000 2.508 77 E HA -0.120 4.230 4.350 -0.000 0.000 0.266 77 E C -0.069 176.733 176.600 0.337 0.000 1.010 77 E CA 0.473 57.032 56.400 0.264 0.000 0.955 77 E CB 0.332 30.160 29.700 0.214 0.000 0.946 77 E HN 0.289 nan 8.360 nan 0.000 0.454 78 Q N 2.282 122.281 119.800 0.332 0.000 2.317 78 Q HA 0.142 4.482 4.340 -0.000 0.000 0.229 78 Q C 0.531 176.505 176.000 -0.043 0.000 0.984 78 Q CA -0.221 55.687 55.803 0.175 0.000 0.911 78 Q CB 1.672 30.461 28.738 0.086 0.000 1.217 78 Q HN 0.593 nan 8.270 nan 0.000 0.501 79 V N 0.838 120.648 119.914 -0.173 0.000 2.795 79 V HA 0.002 4.122 4.120 -0.000 0.000 0.243 79 V C 0.491 176.431 176.094 -0.256 0.000 1.069 79 V CA 0.704 62.882 62.300 -0.204 0.000 1.089 79 V CB 0.360 32.105 31.823 -0.130 0.000 0.756 79 V HN 0.512 nan 8.190 nan 0.000 0.471 80 I N 0.044 120.462 120.570 -0.253 0.000 2.307 80 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 80 I C 0.861 176.785 176.117 -0.321 0.000 1.054 80 I CA 0.110 61.268 61.300 -0.236 0.000 1.218 80 I CB 0.785 38.653 38.000 -0.220 0.000 1.398 80 I HN 0.167 nan 8.210 nan 0.000 0.475 81 H N 2.666 121.701 119.070 -0.058 0.000 2.497 81 H HA 0.171 4.727 4.556 -0.000 0.000 0.282 81 H C 0.107 175.242 175.328 -0.322 0.000 1.003 81 H CA 0.491 56.465 56.048 -0.123 0.000 1.307 81 H CB 0.188 29.942 29.762 -0.014 0.000 1.437 81 H HN 0.637 nan 8.280 nan 0.000 0.544 82 H N -0.556 118.186 119.070 -0.547 0.000 3.029 82 H HA 0.498 5.053 4.556 -0.000 0.000 0.358 82 H C -1.786 173.157 175.328 -0.642 0.000 1.129 82 H CA -0.892 54.660 56.048 -0.826 0.000 1.230 82 H CB 1.693 30.280 29.762 -1.959 0.000 1.827 82 H HN 0.125 nan 8.280 nan 0.000 0.530 83 I N 4.723 124.856 120.570 -0.728 0.000 2.743 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 83 I C -1.954 173.897 176.117 -0.443 0.000 1.343 83 I CA -0.531 60.505 61.300 -0.440 0.000 1.038 83 I CB 1.413 39.205 38.000 -0.347 0.000 1.311 83 I HN 0.819 nan 8.210 nan 0.000 0.426 84 R N 6.402 126.764 120.500 -0.231 0.000 2.563 84 R HA 0.385 4.725 4.340 -0.000 0.000 0.262 84 R C -1.619 174.648 176.300 -0.055 0.000 1.128 84 R CA -0.809 55.200 56.100 -0.151 0.000 0.969 84 R CB 1.773 32.005 30.300 -0.112 0.000 1.251 84 R HN 0.775 nan 8.270 nan 0.000 0.442 85 R N 4.677 125.144 120.500 -0.055 0.000 2.491 85 R HA 0.157 4.497 4.340 -0.000 0.000 0.283 85 R C 0.573 176.866 176.300 -0.012 0.000 1.072 85 R CA -0.233 55.850 56.100 -0.028 0.000 1.048 85 R CB 0.563 30.845 30.300 -0.030 0.000 0.983 85 R HN 0.564 nan 8.270 nan 0.000 0.450 86 I N 1.444 122.011 120.570 -0.005 0.000 3.025 86 I HA -0.018 4.152 4.170 -0.000 0.000 0.236 86 I C 0.838 176.933 176.117 -0.036 0.000 1.063 86 I CA 0.672 61.967 61.300 -0.007 0.000 1.476 86 I CB -1.160 36.841 38.000 0.003 0.000 1.331 86 I HN 0.546 nan 8.210 nan 0.000 0.457 87 S N 2.762 118.427 115.700 -0.057 0.000 2.481 87 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 87 S C 0.126 174.683 174.600 -0.072 0.000 1.243 87 S CA -0.204 57.933 58.200 -0.104 0.000 1.078 87 S CB -0.247 62.853 63.200 -0.166 0.000 0.916 87 S HN 0.141 nan 8.310 nan 0.000 0.495 88 K N 5.379 125.737 120.400 -0.070 0.000 2.240 88 K HA 0.416 4.736 4.320 -0.000 0.000 0.237 88 K C -1.630 174.936 176.600 -0.056 0.000 1.027 88 K CA -2.216 54.041 56.287 -0.051 0.000 0.937 88 K CB 0.340 32.816 32.500 -0.040 0.000 1.171 88 K HN 0.299 nan 8.250 nan 0.000 0.479 89 P HA -0.091 nan 4.420 nan 0.000 0.222 89 P C 0.766 178.046 177.300 -0.033 0.000 1.153 89 P CA 1.146 64.223 63.100 -0.038 0.000 0.798 89 P CB 0.086 31.768 31.700 -0.030 0.000 0.796 90 G N -0.597 108.185 108.800 -0.031 0.000 3.233 90 G HA2 0.021 3.981 3.960 -0.000 0.000 0.227 90 G HA3 0.021 3.981 3.960 -0.000 0.000 0.227 90 G C 0.608 175.490 174.900 -0.029 0.000 1.175 90 G CA -0.224 44.862 45.100 -0.025 0.000 0.781 90 G HN 0.230 nan 8.290 nan 0.000 0.542 91 R N 0.313 120.786 120.500 -0.045 0.000 3.025 91 R HA 0.065 4.405 4.340 -0.000 0.000 0.235 91 R C -0.873 175.362 176.300 -0.108 0.000 1.493 91 R CA -0.695 55.371 56.100 -0.057 0.000 0.923 91 R CB 0.234 30.506 30.300 -0.046 0.000 1.467 91 R HN 0.030 nan 8.270 nan 0.000 0.395 92 R N 1.856 122.270 120.500 -0.144 0.000 2.442 92 R HA 0.264 4.604 4.340 -0.000 0.000 0.291 92 R C -0.098 175.915 176.300 -0.478 0.000 1.069 92 R CA -0.399 55.503 56.100 -0.330 0.000 1.022 92 R CB 0.962 31.065 30.300 -0.329 0.000 0.976 92 R HN 0.172 nan 8.270 nan 0.000 0.443 93 V N 4.412 123.991 119.914 -0.558 0.000 2.435 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 93 V C -0.856 174.891 176.094 -0.580 0.000 1.030 93 V CA -0.747 61.301 62.300 -0.419 0.000 0.881 93 V CB 1.049 32.761 31.823 -0.186 0.000 0.983 93 V HN 0.523 nan 8.190 nan 0.000 0.445 94 Y N 3.029 123.336 120.300 0.012 0.000 2.406 94 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 94 Y C -0.120 175.788 175.900 0.014 0.000 0.975 94 Y CA -1.116 56.992 58.100 0.013 0.000 1.056 94 Y CB 2.313 40.778 38.460 0.007 0.000 1.210 94 Y HN 0.557 nan 8.280 nan 0.000 0.448 95 V N -0.131 119.888 119.914 0.175 0.000 2.735 95 V HA 1.042 5.162 4.120 -0.000 0.000 0.310 95 V C 0.091 176.235 176.094 0.083 0.000 1.061 95 V CA -0.854 61.507 62.300 0.101 0.000 0.913 95 V CB 1.584 33.448 31.823 0.068 0.000 1.005 95 V HN 0.910 nan 8.190 nan 0.000 0.428 96 G N 1.130 109.965 108.800 0.059 0.000 2.507 96 G HA2 0.416 4.376 3.960 -0.000 0.000 0.271 96 G HA3 0.416 4.376 3.960 -0.000 0.000 0.271 96 G C 0.698 175.620 174.900 0.037 0.000 1.189 96 G CA 0.089 45.214 45.100 0.042 0.000 0.859 96 G HN 1.339 nan 8.290 nan 0.000 0.542 97 V N 1.045 120.977 119.914 0.031 0.000 2.490 97 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 97 V C 2.145 178.253 176.094 0.024 0.000 1.061 97 V CA 1.559 63.876 62.300 0.028 0.000 1.064 97 V CB -0.308 31.529 31.823 0.024 0.000 0.670 97 V HN 0.583 nan 8.190 nan 0.000 0.461 98 K N 1.216 121.629 120.400 0.021 0.000 2.699 98 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 98 K C 0.156 176.766 176.600 0.017 0.000 1.008 98 K CA 0.739 57.036 56.287 0.017 0.000 1.100 98 K CB -0.523 31.986 32.500 0.014 0.000 0.878 98 K HN 0.911 nan 8.250 nan 0.000 0.496 99 E N -0.303 119.910 120.200 0.021 0.000 3.686 99 E HA 0.193 4.543 4.350 -0.000 0.000 0.219 99 E C -0.645 175.970 176.600 0.025 0.000 1.076 99 E CA -0.123 56.289 56.400 0.021 0.000 1.439 99 E CB -0.646 29.068 29.700 0.023 0.000 1.193 99 E HN 0.006 nan 8.360 nan 0.000 0.382 100 I N 1.701 122.286 120.570 0.025 0.000 2.359 100 I HA 0.398 4.567 4.170 -0.000 0.000 0.294 100 I C -2.007 174.123 176.117 0.022 0.000 0.987 100 I CA -2.390 58.927 61.300 0.029 0.000 1.225 100 I CB 0.879 38.898 38.000 0.033 0.000 1.366 100 I HN -0.014 nan 8.210 nan 0.000 0.466 101 P HA 0.142 nan 4.420 nan 0.000 0.269 101 P C -1.152 176.156 177.300 0.013 0.000 1.209 101 P CA -0.301 62.808 63.100 0.016 0.000 0.776 101 P CB 0.437 32.151 31.700 0.022 0.000 0.876 102 R N 1.518 122.016 120.500 -0.003 0.000 2.247 102 R HA 0.380 4.720 4.340 -0.000 0.000 0.329 102 R C -0.870 175.408 176.300 -0.037 0.000 1.014 102 R CA -0.649 55.444 56.100 -0.011 0.000 0.907 102 R CB 0.192 30.480 30.300 -0.020 0.000 1.146 102 R HN 0.144 nan 8.270 nan 0.000 0.499 103 V N 3.704 123.606 119.914 -0.019 0.000 2.521 103 V HA 0.107 4.227 4.120 -0.000 0.000 0.286 103 V C 1.133 177.127 176.094 -0.168 0.000 1.034 103 V CA -0.339 61.924 62.300 -0.062 0.000 1.045 103 V CB 0.445 32.307 31.823 0.064 0.000 0.974 103 V HN 0.820 nan 8.190 nan 0.000 0.480 104 R N 4.314 124.593 120.500 -0.369 0.000 3.092 104 R HA -0.196 4.144 4.340 -0.000 0.000 0.245 104 R C 0.779 176.948 176.300 -0.218 0.000 0.881 104 R CA 0.285 56.120 56.100 -0.442 0.000 0.614 104 R CB -0.922 28.968 30.300 -0.683 0.000 1.128 104 R HN 0.716 nan 8.270 nan 0.000 0.483 105 R N -1.009 119.395 120.500 -0.161 0.000 3.591 105 R HA -0.270 4.070 4.340 -0.000 0.000 0.268 105 R C 1.165 177.429 176.300 -0.060 0.000 1.102 105 R CA 1.703 57.745 56.100 -0.095 0.000 0.732 105 R CB -1.887 28.359 30.300 -0.090 0.000 1.117 105 R HN 1.111 nan 8.270 nan 0.000 0.472 106 G N -1.490 107.281 108.800 -0.048 0.000 2.259 106 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 106 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 106 G C 0.959 175.868 174.900 0.014 0.000 1.001 106 G CA 0.164 45.258 45.100 -0.009 0.000 0.627 106 G HN 0.281 nan 8.290 nan 0.000 0.501 107 L N 1.219 122.442 121.223 -0.001 0.000 2.079 107 L HA 0.147 4.487 4.340 -0.000 0.000 0.210 107 L C 2.184 179.131 176.870 0.128 0.000 1.081 107 L CA 1.455 56.322 54.840 0.046 0.000 0.752 107 L CB -0.769 41.306 42.059 0.026 0.000 0.896 107 L HN 0.470 nan 8.230 nan 0.000 0.433 108 G N -0.838 108.028 108.800 0.110 0.000 2.528 108 G HA2 0.449 4.409 3.960 -0.000 0.000 0.289 108 G HA3 0.449 4.409 3.960 -0.000 0.000 0.289 108 G C -0.831 174.197 174.900 0.215 0.000 1.192 108 G CA -0.447 44.798 45.100 0.242 0.000 0.921 108 G HN 0.027 nan 8.290 nan 0.000 0.512 109 I N -0.793 119.938 120.570 0.268 0.000 2.797 109 I HA 0.693 4.863 4.170 -0.000 0.000 0.307 109 I C -0.401 175.796 176.117 0.134 0.000 1.033 109 I CA -1.362 60.054 61.300 0.193 0.000 1.071 109 I CB 2.249 40.399 38.000 0.250 0.000 1.255 109 I HN 0.549 nan 8.210 nan 0.000 0.445 110 A N 8.120 130.997 122.820 0.096 0.000 2.855 110 A HA 0.433 4.753 4.320 -0.000 0.000 0.313 110 A C -0.384 177.232 177.584 0.054 0.000 1.173 110 A CA -0.607 51.473 52.037 0.072 0.000 0.753 110 A CB -0.140 18.901 19.000 0.069 0.000 1.200 110 A HN 0.616 nan 8.150 nan 0.000 0.442 111 I N 0.726 121.318 120.570 0.037 0.000 2.752 111 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 111 I C -0.261 175.878 176.117 0.036 0.000 1.188 111 I CA -0.178 61.137 61.300 0.025 0.000 1.427 111 I CB 0.405 38.398 38.000 -0.011 0.000 1.365 111 I HN 0.545 nan 8.210 nan 0.000 0.585 112 L N 2.517 123.768 121.223 0.048 0.000 2.591 112 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 112 L C -0.475 176.457 176.870 0.103 0.000 0.935 112 L CA -0.568 54.319 54.840 0.079 0.000 0.873 112 L CB 1.554 43.657 42.059 0.074 0.000 1.397 112 L HN 0.611 nan 8.230 nan 0.000 0.414 113 S N 0.702 116.499 115.700 0.161 0.000 2.592 113 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 113 S C -0.137 174.547 174.600 0.138 0.000 1.326 113 S CA 0.528 58.846 58.200 0.196 0.000 1.024 113 S CB 0.616 63.981 63.200 0.275 0.000 0.921 113 S HN 1.060 nan 8.310 nan 0.000 0.527 114 T N 1.442 116.065 114.554 0.115 0.000 2.749 114 T HA 0.313 4.663 4.350 -0.000 0.000 0.310 114 T C 0.860 175.597 174.700 0.062 0.000 1.496 114 T CA -0.325 61.823 62.100 0.080 0.000 1.006 114 T CB 0.854 69.761 68.868 0.065 0.000 1.457 114 T HN 0.515 nan 8.240 nan 0.000 0.497 115 S N 1.025 116.749 115.700 0.040 0.000 2.419 115 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 115 S C 1.683 176.302 174.600 0.031 0.000 1.016 115 S CA 0.777 58.994 58.200 0.028 0.000 0.974 115 S CB -0.071 63.137 63.200 0.013 0.000 0.786 115 S HN 0.478 nan 8.310 nan 0.000 0.492 116 K N 0.756 121.177 120.400 0.035 0.000 2.314 116 K HA 0.333 4.653 4.320 -0.000 0.000 0.198 116 K C 1.166 177.790 176.600 0.040 0.000 1.045 116 K CA 0.562 56.869 56.287 0.033 0.000 0.988 116 K CB 0.106 32.623 32.500 0.028 0.000 0.783 116 K HN 0.437 nan 8.250 nan 0.000 0.484 117 G N -0.154 108.676 108.800 0.052 0.000 2.369 117 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.295 117 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.295 117 G C -1.416 173.523 174.900 0.064 0.000 1.298 117 G CA -0.837 44.298 45.100 0.059 0.000 0.940 117 G HN -0.161 nan 8.290 nan 0.000 0.536 118 V N 0.887 120.832 119.914 0.051 0.000 2.508 118 V HA 0.562 4.682 4.120 -0.000 0.000 0.281 118 V C 0.591 176.697 176.094 0.020 0.000 1.041 118 V CA 0.211 62.528 62.300 0.027 0.000 1.016 118 V CB 0.066 31.855 31.823 -0.057 0.000 0.984 118 V HN 0.679 nan 8.190 nan 0.000 0.478 119 L N 3.316 124.558 121.223 0.031 0.000 2.424 119 L HA 0.629 4.969 4.340 -0.000 0.000 0.258 119 L C 0.363 177.256 176.870 0.037 0.000 0.995 119 L CA -0.809 54.051 54.840 0.033 0.000 0.821 119 L CB 2.263 44.345 42.059 0.038 0.000 1.383 119 L HN 0.652 nan 8.230 nan 0.000 0.410 120 T N -3.078 111.501 114.554 0.042 0.000 2.748 120 T HA 0.019 4.369 4.350 -0.000 0.000 0.304 120 T C 0.938 175.668 174.700 0.050 0.000 1.041 120 T CA 0.299 62.431 62.100 0.053 0.000 1.033 120 T CB 0.671 69.577 68.868 0.063 0.000 0.995 120 T HN 0.802 nan 8.240 nan 0.000 0.536 121 D N 1.430 121.863 120.400 0.056 0.000 2.133 121 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 121 D C 2.030 178.354 176.300 0.041 0.000 0.997 121 D CA 1.523 55.552 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 0.701 nan 8.370 nan 0.000 0.452 122 R N 0.387 120.912 120.500 0.042 0.000 2.057 122 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 122 R C 2.517 178.835 176.300 0.031 0.000 1.136 122 R CA 1.192 57.312 56.100 0.034 0.000 0.952 122 R CB -0.330 29.990 30.300 0.033 0.000 0.848 122 R HN 0.304 nan 8.270 nan 0.000 0.430 123 E N 0.761 120.981 120.200 0.034 0.000 2.209 123 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 123 E C 1.980 178.598 176.600 0.031 0.000 0.993 123 E CA 1.026 57.445 56.400 0.031 0.000 0.819 123 E CB -0.092 29.627 29.700 0.032 0.000 0.745 123 E HN 0.371 nan 8.360 nan 0.000 0.477 124 A N 1.500 124.341 122.820 0.034 0.000 1.851 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 124 A C 2.081 179.682 177.584 0.029 0.000 1.195 124 A CA 1.513 53.571 52.037 0.035 0.000 0.622 124 A CB -0.432 18.592 19.000 0.040 0.000 0.831 124 A HN 0.086 nan 8.150 nan 0.000 0.444 125 R N -0.620 119.896 120.500 0.027 0.000 2.096 125 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 125 R C 2.332 178.644 176.300 0.020 0.000 1.127 125 R CA 1.538 57.652 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 0.602 nan 8.270 nan 0.000 0.440 126 K N 0.454 120.867 120.400 0.021 0.000 2.001 126 K HA -0.183 4.137 4.320 -0.000 0.000 0.223 126 K C 1.479 178.089 176.600 0.017 0.000 1.055 126 K CA 1.517 57.815 56.287 0.018 0.000 0.965 126 K CB -0.050 32.461 32.500 0.020 0.000 0.730 126 K HN 0.066 nan 8.250 nan 0.000 0.449 127 L N 0.156 121.391 121.223 0.019 0.000 2.599 127 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 127 L C 0.987 177.868 176.870 0.018 0.000 1.141 127 L CA 1.233 56.084 54.840 0.018 0.000 0.877 127 L CB -1.077 40.993 42.059 0.020 0.000 1.009 127 L HN 0.647 nan 8.230 nan 0.000 0.447 128 G N 1.363 110.174 108.800 0.019 0.000 2.333 128 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.296 128 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.296 128 G C 0.123 175.035 174.900 0.019 0.000 1.059 128 G CA 0.448 45.559 45.100 0.018 0.000 1.050 128 G HN 0.351 nan 8.290 nan 0.000 0.508 129 V N -2.025 117.904 119.914 0.024 0.000 2.735 129 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 129 V C 0.675 176.790 176.094 0.035 0.000 1.061 129 V CA -0.303 62.014 62.300 0.027 0.000 0.913 129 V CB 1.924 33.764 31.823 0.028 0.000 1.005 129 V HN 1.247 nan 8.190 nan 0.000 0.428 130 G N 0.575 109.397 108.800 0.036 0.000 2.491 130 G HA2 0.913 4.873 3.960 -0.000 0.000 0.327 130 G HA3 0.913 4.873 3.960 -0.000 0.000 0.327 130 G C -0.103 174.836 174.900 0.065 0.000 1.189 130 G CA -0.311 44.819 45.100 0.051 0.000 0.956 130 G HN 1.671 nan 8.290 nan 0.000 0.491 131 G N -1.363 107.496 108.800 0.099 0.000 2.427 131 G HA2 0.405 4.365 3.960 -0.000 0.000 0.306 131 G HA3 0.405 4.365 3.960 -0.000 0.000 0.306 131 G C -1.290 173.749 174.900 0.232 0.000 1.280 131 G CA -0.707 44.478 45.100 0.142 0.000 0.837 131 G HN 0.677 nan 8.290 nan 0.000 0.482 132 E N 0.431 120.799 120.200 0.282 0.000 2.220 132 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 132 E C 0.093 176.751 176.600 0.098 0.000 1.099 132 E CA -0.397 56.137 56.400 0.223 0.000 0.907 132 E CB 0.440 30.275 29.700 0.226 0.000 1.022 132 E HN 0.413 nan 8.360 nan 0.000 0.428 133 L N 7.079 128.324 121.223 0.036 0.000 2.565 133 L HA -0.045 4.295 4.340 -0.000 0.000 0.275 133 L C 0.771 177.651 176.870 0.017 0.000 1.137 133 L CA -0.501 54.356 54.840 0.029 0.000 0.915 133 L CB 0.266 42.331 42.059 0.011 0.000 1.232 133 L HN 0.795 nan 8.230 nan 0.000 0.473 134 I N 4.230 124.830 120.570 0.050 0.000 2.206 134 I HA -0.058 4.112 4.170 -0.000 0.000 0.239 134 I C 0.963 177.096 176.117 0.027 0.000 1.078 134 I CA 0.900 62.234 61.300 0.058 0.000 1.367 134 I CB -0.856 37.201 38.000 0.096 0.000 1.078 134 I HN 0.766 nan 8.210 nan 0.000 0.413 135 C N -0.431 118.883 119.300 0.023 0.000 3.231 135 C HA 0.642 5.102 4.460 -0.000 0.000 0.343 135 C C -1.092 173.916 174.990 0.030 0.000 1.349 135 C CA -1.096 57.931 59.018 0.014 0.000 1.209 135 C CB 1.247 28.976 27.740 -0.020 0.000 1.475 135 C HN 0.504 nan 8.230 nan 0.000 0.460 136 E N 0.456 120.691 120.200 0.060 0.000 2.299 136 E HA 0.883 5.233 4.350 -0.000 0.000 0.265 136 E C -1.204 175.454 176.600 0.096 0.000 0.911 136 E CA -0.884 55.583 56.400 0.112 0.000 0.789 136 E CB 1.955 31.769 29.700 0.191 0.000 1.246 136 E HN 1.126 nan 8.360 nan 0.000 0.427 137 V N 0.739 120.712 119.914 0.099 0.000 2.752 137 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 137 V C -1.006 175.131 176.094 0.071 0.000 1.133 137 V CA -0.832 61.389 62.300 -0.132 0.000 0.919 137 V CB 0.664 32.165 31.823 -0.536 0.000 1.026 137 V HN 0.894 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.307 121.300 0.012 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 29.547 29.460 0.145 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535