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 2vqf_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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 3.387 124.598 121.223 -0.020 0.000 2.371 2 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 2 L C 1.471 178.329 176.870 -0.020 0.000 1.124 2 L CA -0.137 54.688 54.840 -0.024 0.000 0.816 2 L CB 1.454 43.492 42.059 -0.035 0.000 1.129 2 L HN 0.936 nan 8.230 nan 0.000 0.448 3 T N -3.013 111.529 114.554 -0.020 0.000 3.035 3 T HA -0.013 4.337 4.350 -0.000 0.000 0.259 3 T C 0.307 174.998 174.700 -0.015 0.000 1.078 3 T CA 0.275 62.366 62.100 -0.016 0.000 1.132 3 T CB 0.028 68.887 68.868 -0.016 0.000 0.900 3 T HN 0.546 nan 8.240 nan 0.000 0.480 4 D N 1.104 121.491 120.400 -0.023 0.000 2.323 4 D HA 0.380 5.020 4.640 -0.000 0.000 0.242 4 D C -2.426 173.849 176.300 -0.041 0.000 1.347 4 D CA -2.114 51.872 54.000 -0.024 0.000 0.988 4 D CB 1.808 42.592 40.800 -0.028 0.000 1.314 4 D HN -0.157 nan 8.370 nan 0.000 0.564 5 P HA -0.092 nan 4.420 nan 0.000 0.216 5 P C 1.605 178.841 177.300 -0.108 0.000 1.150 5 P CA 0.446 63.505 63.100 -0.070 0.000 0.837 5 P CB 0.297 31.963 31.700 -0.057 0.000 0.786 6 I N -0.335 120.166 120.570 -0.114 0.000 2.226 6 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 6 I C 2.188 178.215 176.117 -0.150 0.000 1.100 6 I CA 1.542 62.733 61.300 -0.182 0.000 1.374 6 I CB -1.961 35.928 38.000 -0.186 0.000 1.057 6 I HN -0.089 nan 8.210 nan 0.000 0.413 7 A N 0.404 123.159 122.820 -0.108 0.000 1.929 7 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 7 A C 2.119 179.639 177.584 -0.107 0.000 1.176 7 A CA 1.839 53.814 52.037 -0.105 0.000 0.628 7 A CB -0.808 18.144 19.000 -0.081 0.000 0.816 7 A HN 0.414 nan 8.150 nan 0.000 0.444 8 D N -0.666 119.677 120.400 -0.095 0.000 2.116 8 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 8 D C 1.925 178.164 176.300 -0.102 0.000 0.998 8 D CA 1.964 55.911 54.000 -0.087 0.000 0.836 8 D CB -0.195 40.559 40.800 -0.077 0.000 0.951 8 D HN 0.454 nan 8.370 nan 0.000 0.449 9 M N -0.396 119.129 119.600 -0.125 0.000 2.067 9 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 9 M C 1.995 178.208 176.300 -0.144 0.000 1.069 9 M CA 1.336 56.552 55.300 -0.139 0.000 1.117 9 M CB -0.106 32.388 32.600 -0.177 0.000 1.334 9 M HN 0.111 nan 8.290 nan 0.000 0.407 10 L N -0.668 120.460 121.223 -0.158 0.000 2.127 10 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 10 L C 2.249 179.023 176.870 -0.161 0.000 1.089 10 L CA 1.554 56.291 54.840 -0.171 0.000 0.757 10 L CB -1.365 40.585 42.059 -0.182 0.000 0.899 10 L HN 0.395 nan 8.230 nan 0.000 0.434 11 T N -0.927 113.545 114.554 -0.138 0.000 2.770 11 T HA -0.071 4.279 4.350 -0.000 0.000 0.258 11 T C 2.024 176.660 174.700 -0.107 0.000 1.039 11 T CA 0.691 62.717 62.100 -0.123 0.000 1.143 11 T CB -0.115 68.691 68.868 -0.103 0.000 0.866 11 T HN 0.250 nan 8.240 nan 0.000 0.428 12 R N 0.588 121.032 120.500 -0.093 0.000 2.119 12 R HA -0.110 4.230 4.340 -0.000 0.000 0.246 12 R C 2.377 178.628 176.300 -0.083 0.000 1.146 12 R CA 1.466 57.521 56.100 -0.075 0.000 0.962 12 R CB -0.758 29.504 30.300 -0.064 0.000 0.863 12 R HN 0.429 nan 8.270 nan 0.000 0.442 13 I N -0.081 120.427 120.570 -0.103 0.000 2.163 13 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 13 I C 2.825 178.869 176.117 -0.121 0.000 1.081 13 I CA 1.124 62.357 61.300 -0.111 0.000 1.353 13 I CB -0.372 37.548 38.000 -0.133 0.000 1.054 13 I HN 0.163 nan 8.210 nan 0.000 0.407 14 R N 0.999 121.412 120.500 -0.145 0.000 2.113 14 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 14 R C 2.184 178.407 176.300 -0.128 0.000 1.142 14 R CA 2.187 58.192 56.100 -0.158 0.000 0.953 14 R CB -0.211 29.982 30.300 -0.177 0.000 0.860 14 R HN 0.395 nan 8.270 nan 0.000 0.438 15 N N 0.190 118.826 118.700 -0.106 0.000 2.106 15 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 15 N C 1.613 177.077 175.510 -0.076 0.000 1.029 15 N CA 1.550 54.548 53.050 -0.085 0.000 0.848 15 N CB -0.546 37.900 38.487 -0.068 0.000 1.007 15 N HN 0.291 nan 8.380 nan 0.000 0.423 16 A N 0.534 123.317 122.820 -0.062 0.000 1.940 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 16 A C 2.358 179.932 177.584 -0.018 0.000 1.176 16 A CA 2.446 54.463 52.037 -0.033 0.000 0.631 16 A CB -1.174 17.811 19.000 -0.025 0.000 0.814 16 A HN 0.548 nan 8.150 nan 0.000 0.446 17 T N -3.373 111.156 114.554 -0.041 0.000 2.985 17 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 17 T C 1.821 176.378 174.700 -0.238 0.000 1.076 17 T CA 1.158 63.258 62.100 -0.000 0.000 1.135 17 T CB -0.235 68.602 68.868 -0.052 0.000 0.890 17 T HN 0.261 nan 8.240 nan 0.000 0.480 18 R N 1.431 121.793 120.500 -0.230 0.000 2.285 18 R HA 0.116 4.456 4.340 -0.000 0.000 0.213 18 R C 1.853 177.963 176.300 -0.316 0.000 1.068 18 R CA 0.806 56.733 56.100 -0.287 0.000 1.004 18 R CB -0.536 29.673 30.300 -0.152 0.000 0.873 18 R HN 0.629 nan 8.270 nan 0.000 0.467 19 V N -4.678 115.090 119.914 -0.244 0.000 3.070 19 V HA 0.263 4.383 4.120 -0.000 0.000 0.345 19 V C -0.575 175.518 176.094 -0.002 0.000 1.403 19 V CA -0.906 61.353 62.300 -0.069 0.000 1.155 19 V CB -0.906 30.908 31.823 -0.016 0.000 1.140 19 V HN 0.315 nan 8.190 nan 0.000 0.505 20 Y N -0.867 119.369 120.300 -0.107 0.000 3.108 20 Y HA -0.232 4.318 4.550 -0.000 0.000 0.208 20 Y C 1.182 176.987 175.900 -0.158 0.000 1.245 20 Y CA 0.836 58.716 58.100 -0.368 0.000 1.171 20 Y CB -2.058 36.073 38.460 -0.548 0.000 1.331 20 Y HN 0.429 nan 8.280 nan 0.000 0.534 21 K N 0.741 121.204 120.400 0.105 0.000 2.234 21 K HA 0.051 4.371 4.320 -0.000 0.000 0.251 21 K C 1.481 178.212 176.600 0.218 0.000 1.011 21 K CA 0.646 57.003 56.287 0.116 0.000 0.889 21 K CB 0.402 32.947 32.500 0.074 0.000 1.011 21 K HN 0.543 nan 8.250 nan 0.000 0.505 22 E N -0.467 119.831 120.200 0.164 0.000 2.162 22 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 22 E C -0.017 176.682 176.600 0.166 0.000 0.953 22 E CA 0.311 56.841 56.400 0.217 0.000 0.849 22 E CB 0.304 30.111 29.700 0.177 0.000 0.810 22 E HN 0.572 nan 8.360 nan 0.000 0.470 23 S N -1.436 114.290 115.700 0.043 0.000 2.900 23 S HA 0.605 5.075 4.470 -0.000 0.000 0.320 23 S C -0.471 174.069 174.600 -0.099 0.000 1.130 23 S CA -0.088 58.022 58.200 -0.149 0.000 0.863 23 S CB 1.850 64.844 63.200 -0.343 0.000 1.295 23 S HN 0.056 nan 8.310 nan 0.000 0.596 24 T N 0.557 115.022 114.554 -0.148 0.000 3.802 24 T HA 0.365 4.715 4.350 -0.000 0.000 0.397 24 T C -2.605 172.053 174.700 -0.069 0.000 1.404 24 T CA -0.529 61.524 62.100 -0.079 0.000 1.151 24 T CB 0.828 69.662 68.868 -0.057 0.000 1.329 24 T HN 0.606 nan 8.240 nan 0.000 0.474 25 D N 2.048 122.438 120.400 -0.015 0.000 2.225 25 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 25 D C -0.243 176.148 176.300 0.151 0.000 1.052 25 D CA -0.037 54.010 54.000 0.079 0.000 0.909 25 D CB 1.901 42.743 40.800 0.070 0.000 1.186 25 D HN 0.552 nan 8.370 nan 0.000 0.431 26 V N 1.227 121.243 119.914 0.171 0.000 2.777 26 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 26 V C -2.803 173.175 176.094 -0.194 0.000 1.112 26 V CA -2.256 60.055 62.300 0.019 0.000 0.917 26 V CB 2.524 34.304 31.823 -0.072 0.000 1.018 26 V HN 0.390 nan 8.190 nan 0.000 0.426 27 P HA 0.158 nan 4.420 nan 0.000 0.264 27 P C -0.217 176.844 177.300 -0.399 0.000 1.183 27 P CA 0.459 63.063 63.100 -0.826 0.000 0.763 27 P CB 0.837 32.187 31.700 -0.584 0.000 0.807 28 A N 3.429 126.052 122.820 -0.328 0.000 2.302 28 A HA 0.615 4.935 4.320 -0.000 0.000 0.285 28 A C 0.275 177.792 177.584 -0.112 0.000 1.105 28 A CA -0.018 51.922 52.037 -0.162 0.000 0.816 28 A CB 0.208 19.160 19.000 -0.080 0.000 1.067 28 A HN 0.698 nan 8.150 nan 0.000 0.489 29 S N 0.834 116.490 115.700 -0.074 0.000 2.556 29 S HA 0.411 4.881 4.470 -0.000 0.000 0.280 29 S C 0.404 175.007 174.600 0.004 0.000 1.141 29 S CA -0.780 57.406 58.200 -0.024 0.000 0.883 29 S CB 1.110 64.303 63.200 -0.012 0.000 1.103 29 S HN 0.719 nan 8.310 nan 0.000 0.453 30 R N 0.227 120.755 120.500 0.047 0.000 2.112 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 30 R C 1.824 178.194 176.300 0.116 0.000 1.137 30 R CA 2.119 58.261 56.100 0.070 0.000 0.944 30 R CB -0.631 29.714 30.300 0.076 0.000 0.857 30 R HN 0.658 nan 8.270 nan 0.000 0.435 31 F N 2.177 122.105 119.950 -0.037 0.000 2.115 31 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 31 F C 1.898 177.659 175.800 -0.065 0.000 1.092 31 F CA 1.641 59.616 58.000 -0.040 0.000 1.245 31 F CB -0.317 38.663 39.000 -0.033 0.000 0.995 31 F HN -0.100 nan 8.300 nan 0.000 0.481 32 K N -0.095 120.186 120.400 -0.199 0.000 2.026 32 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 32 K C 2.121 178.547 176.600 -0.290 0.000 1.048 32 K CA 1.663 57.750 56.287 -0.334 0.000 0.929 32 K CB -0.392 31.956 32.500 -0.254 0.000 0.713 32 K HN 0.361 nan 8.250 nan 0.000 0.439 33 E N 1.062 121.133 120.200 -0.215 0.000 2.058 33 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 33 E C 1.889 178.369 176.600 -0.201 0.000 0.997 33 E CA 1.449 57.678 56.400 -0.286 0.000 0.801 33 E CB 0.093 29.734 29.700 -0.099 0.000 0.746 33 E HN 0.128 nan 8.360 nan 0.000 0.450 34 E N 0.474 120.643 120.200 -0.052 0.000 2.097 34 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 34 E C 1.895 178.487 176.600 -0.013 0.000 1.000 34 E CA 1.417 57.834 56.400 0.029 0.000 0.804 34 E CB -0.159 29.628 29.700 0.146 0.000 0.740 34 E HN 0.422 nan 8.360 nan 0.000 0.454 35 I N -0.166 120.339 120.570 -0.108 0.000 2.353 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 35 I C 2.114 178.165 176.117 -0.109 0.000 1.119 35 I CA 0.596 61.823 61.300 -0.121 0.000 1.417 35 I CB -0.236 37.613 38.000 -0.252 0.000 1.078 35 I HN 0.123 nan 8.210 nan 0.000 0.421 36 L N 0.396 121.496 121.223 -0.205 0.000 2.042 36 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 36 L C 2.809 179.673 176.870 -0.011 0.000 1.076 36 L CA 1.436 56.149 54.840 -0.212 0.000 0.749 36 L CB -0.613 41.066 42.059 -0.635 0.000 0.893 36 L HN 0.191 nan 8.230 nan 0.000 0.432 37 R N -0.091 120.431 120.500 0.037 0.000 2.083 37 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 37 R C 2.255 178.624 176.300 0.115 0.000 1.137 37 R CA 1.356 57.550 56.100 0.156 0.000 0.951 37 R CB -0.435 29.951 30.300 0.143 0.000 0.851 37 R HN 0.258 nan 8.270 nan 0.000 0.434 38 I N 0.874 121.495 120.570 0.084 0.000 2.163 38 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 38 I C 2.375 178.572 176.117 0.134 0.000 1.085 38 I CA 1.238 62.597 61.300 0.097 0.000 1.347 38 I CB -0.951 37.102 38.000 0.089 0.000 1.044 38 I HN 0.159 nan 8.210 nan 0.000 0.408 39 L N 0.962 122.264 121.223 0.131 0.000 2.043 39 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 39 L C 2.659 179.647 176.870 0.196 0.000 1.075 39 L CA 2.113 57.073 54.840 0.201 0.000 0.752 39 L CB -1.343 40.775 42.059 0.098 0.000 0.891 39 L HN 0.229 nan 8.230 nan 0.000 0.432 40 A N -0.905 122.007 122.820 0.153 0.000 1.825 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.214 40 A C 2.472 180.099 177.584 0.072 0.000 1.206 40 A CA 1.517 53.633 52.037 0.132 0.000 0.609 40 A CB -0.711 18.391 19.000 0.170 0.000 0.851 40 A HN 0.347 nan 8.150 nan 0.000 0.445 41 R N -0.391 120.151 120.500 0.070 0.000 2.153 41 R HA -0.207 4.133 4.340 -0.000 0.000 0.252 41 R C 1.306 177.599 176.300 -0.011 0.000 1.158 41 R CA 1.905 58.025 56.100 0.034 0.000 0.975 41 R CB -0.226 30.102 30.300 0.047 0.000 0.871 41 R HN 0.478 nan 8.270 nan 0.000 0.450 42 E N -0.837 119.351 120.200 -0.020 0.000 2.511 42 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 42 E C 0.867 177.251 176.600 -0.360 0.000 1.066 42 E CA 0.842 57.149 56.400 -0.154 0.000 0.871 42 E CB 0.254 29.902 29.700 -0.087 0.000 0.863 42 E HN 0.625 nan 8.360 nan 0.000 0.520 43 G N 1.062 109.740 108.800 -0.203 0.000 2.198 43 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 43 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 43 G C 0.435 175.195 174.900 -0.234 0.000 1.042 43 G CA 0.309 45.295 45.100 -0.191 0.000 0.791 43 G HN 0.242 nan 8.290 nan 0.000 0.502 44 F N 0.021 119.983 119.950 0.020 0.000 2.446 44 F HA 0.386 4.913 4.527 -0.000 0.000 0.292 44 F C 1.893 177.669 175.800 -0.040 0.000 1.096 44 F CA 0.767 58.766 58.000 -0.003 0.000 1.438 44 F CB 0.122 39.123 39.000 0.002 0.000 1.107 44 F HN 0.492 nan 8.300 nan 0.000 0.546 45 I N -3.653 117.012 120.570 0.159 0.000 3.067 45 I HA 0.399 4.569 4.170 -0.000 0.000 0.312 45 I C 0.747 176.913 176.117 0.082 0.000 1.073 45 I CA -0.926 60.425 61.300 0.084 0.000 1.016 45 I CB 2.069 40.126 38.000 0.094 0.000 1.227 45 I HN -0.268 nan 8.210 nan 0.000 0.456 46 K N 1.254 121.711 120.400 0.096 0.000 2.076 46 K HA 0.362 4.682 4.320 -0.000 0.000 0.204 46 K C 0.709 177.379 176.600 0.117 0.000 1.051 46 K CA 0.955 57.298 56.287 0.094 0.000 0.949 46 K CB 0.012 32.579 32.500 0.110 0.000 0.726 46 K HN 0.962 nan 8.250 nan 0.000 0.443 47 G N -0.680 108.239 108.800 0.198 0.000 2.327 47 G HA2 0.246 4.206 3.960 -0.000 0.000 0.291 47 G HA3 0.246 4.206 3.960 -0.000 0.000 0.291 47 G C -2.028 173.091 174.900 0.365 0.000 1.290 47 G CA -0.661 44.570 45.100 0.219 0.000 0.857 47 G HN 0.178 nan 8.290 nan 0.000 0.520 48 Y N -1.172 119.241 120.300 0.189 0.000 2.744 48 Y HA 0.869 5.419 4.550 -0.000 0.000 0.330 48 Y C -0.880 175.130 175.900 0.183 0.000 1.263 48 Y CA -0.529 57.679 58.100 0.181 0.000 1.065 48 Y CB 1.547 40.044 38.460 0.063 0.000 1.306 48 Y HN 1.088 nan 8.280 nan 0.000 0.459 49 E N 0.235 120.547 120.200 0.187 0.000 2.380 49 E HA 0.431 4.781 4.350 -0.000 0.000 0.281 49 E C -1.886 174.838 176.600 0.207 0.000 0.999 49 E CA -1.257 55.171 56.400 0.047 0.000 0.800 49 E CB 1.531 31.273 29.700 0.070 0.000 1.228 49 E HN 0.741 nan 8.360 nan 0.000 0.436 50 R N 1.027 121.625 120.500 0.163 0.000 2.537 50 R HA 0.442 4.782 4.340 -0.000 0.000 0.280 50 R C 0.160 176.535 176.300 0.125 0.000 1.058 50 R CA -0.028 56.169 56.100 0.162 0.000 1.057 50 R CB 0.794 31.172 30.300 0.130 0.000 0.973 50 R HN 0.492 nan 8.270 nan 0.000 0.438 51 V N -1.949 118.045 119.914 0.133 0.000 3.182 51 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 51 V C -1.197 174.968 176.094 0.118 0.000 1.240 51 V CA -1.179 61.185 62.300 0.107 0.000 1.063 51 V CB 2.833 34.712 31.823 0.094 0.000 1.076 51 V HN 0.562 nan 8.190 nan 0.000 0.446 52 D N 0.766 121.213 120.400 0.078 0.000 2.593 52 D HA 0.624 5.264 4.640 -0.000 0.000 0.251 52 D C -1.208 175.095 176.300 0.004 0.000 1.140 52 D CA -0.061 53.986 54.000 0.078 0.000 0.855 52 D CB 2.333 43.171 40.800 0.063 0.000 1.267 52 D HN 0.526 nan 8.370 nan 0.000 0.532 53 V N 2.139 122.020 119.914 -0.055 0.000 2.409 53 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 53 V C 0.635 176.665 176.094 -0.108 0.000 1.020 53 V CA -0.636 61.547 62.300 -0.194 0.000 0.848 53 V CB 1.492 32.986 31.823 -0.548 0.000 0.990 53 V HN 0.728 nan 8.190 nan 0.000 0.430 54 D N 3.934 124.296 120.400 -0.065 0.000 3.077 54 D HA -0.192 4.448 4.640 -0.000 0.000 0.217 54 D C 1.172 177.479 176.300 0.012 0.000 1.162 54 D CA 2.269 56.255 54.000 -0.024 0.000 0.943 54 D CB -1.116 39.669 40.800 -0.024 0.000 1.122 54 D HN 1.619 nan 8.370 nan 0.000 0.413 55 G N -1.298 107.515 108.800 0.023 0.000 2.175 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 55 G C 0.134 175.078 174.900 0.073 0.000 0.982 55 G CA 0.439 45.564 45.100 0.041 0.000 0.641 55 G HN 0.544 nan 8.290 nan 0.000 0.527 56 K N 1.362 121.834 120.400 0.121 0.000 2.221 56 K HA 0.595 4.915 4.320 -0.000 0.000 0.258 56 K C -2.336 174.443 176.600 0.298 0.000 0.944 56 K CA -2.306 54.093 56.287 0.186 0.000 0.823 56 K CB 2.263 34.905 32.500 0.236 0.000 1.113 56 K HN 0.031 nan 8.250 nan 0.000 0.431 57 P HA -0.022 nan 4.420 nan 0.000 0.266 57 P C -1.074 176.310 177.300 0.140 0.000 1.215 57 P CA 0.324 63.521 63.100 0.162 0.000 0.763 57 P CB 0.332 32.065 31.700 0.055 0.000 0.806 58 Y N 2.246 122.555 120.300 0.015 0.000 2.833 58 Y HA 0.575 5.125 4.550 -0.000 0.000 0.319 58 Y C 0.382 176.294 175.900 0.021 0.000 1.254 58 Y CA -1.031 57.072 58.100 0.004 0.000 1.138 58 Y CB 1.279 39.736 38.460 -0.005 0.000 1.352 58 Y HN 0.097 nan 8.280 nan 0.000 0.546 59 L N 2.377 123.705 121.223 0.176 0.000 2.529 59 L HA 0.413 4.753 4.340 -0.000 0.000 0.258 59 L C -0.731 176.191 176.870 0.088 0.000 1.032 59 L CA -0.680 54.239 54.840 0.131 0.000 0.899 59 L CB 0.971 43.044 42.059 0.025 0.000 1.174 59 L HN 0.404 nan 8.230 nan 0.000 0.458 60 R N 1.572 122.110 120.500 0.063 0.000 2.538 60 R HA 0.186 4.526 4.340 -0.000 0.000 0.282 60 R C -0.504 175.685 176.300 -0.184 0.000 1.009 60 R CA -0.036 55.983 56.100 -0.134 0.000 1.063 60 R CB 1.195 31.357 30.300 -0.230 0.000 0.945 60 R HN 0.226 nan 8.270 nan 0.000 0.414 61 V N 5.966 125.714 119.914 -0.277 0.000 2.325 61 V HA 0.147 4.267 4.120 -0.000 0.000 0.280 61 V C -0.735 175.200 176.094 -0.264 0.000 1.016 61 V CA -0.792 61.416 62.300 -0.154 0.000 0.818 61 V CB 0.602 32.380 31.823 -0.075 0.000 1.019 61 V HN 0.534 nan 8.190 nan 0.000 0.434 62 Y N 5.110 125.458 120.300 0.081 0.000 2.587 62 Y HA 0.257 4.807 4.550 -0.000 0.000 0.344 62 Y C 0.485 176.398 175.900 0.022 0.000 1.061 62 Y CA -0.388 57.745 58.100 0.055 0.000 1.370 62 Y CB 0.189 38.679 38.460 0.050 0.000 1.163 62 Y HN 0.341 nan 8.280 nan 0.000 0.527 63 L N 3.770 125.033 121.223 0.067 0.000 2.454 63 L HA 0.434 4.774 4.340 -0.000 0.000 0.256 63 L C 0.116 176.872 176.870 -0.190 0.000 1.136 63 L CA -0.993 53.787 54.840 -0.099 0.000 0.804 63 L CB 0.642 42.588 42.059 -0.189 0.000 1.181 63 L HN 0.563 nan 8.230 nan 0.000 0.469 64 K N 0.284 120.425 120.400 -0.432 0.000 2.395 64 K HA 0.683 5.003 4.320 -0.000 0.000 0.247 64 K C -1.599 174.579 176.600 -0.702 0.000 0.973 64 K CA -0.569 55.511 56.287 -0.345 0.000 0.828 64 K CB 2.358 34.791 32.500 -0.110 0.000 1.272 64 K HN 0.294 nan 8.250 nan 0.000 0.439 65 Y N -1.285 119.072 120.300 0.095 0.000 2.644 65 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 65 Y C 0.685 176.633 175.900 0.081 0.000 1.119 65 Y CA -1.096 57.069 58.100 0.108 0.000 1.060 65 Y CB 1.399 39.970 38.460 0.185 0.000 1.294 65 Y HN 0.732 nan 8.280 nan 0.000 0.472 66 G N 0.554 109.505 108.800 0.251 0.000 2.489 66 G HA2 0.503 4.463 3.960 -0.000 0.000 0.271 66 G HA3 0.503 4.463 3.960 -0.000 0.000 0.271 66 G C -2.546 172.431 174.900 0.127 0.000 1.427 66 G CA -1.046 44.144 45.100 0.150 0.000 1.057 66 G HN 0.397 nan 8.290 nan 0.000 0.532 67 P HA 0.325 nan 4.420 nan 0.000 0.283 67 P C -0.328 176.984 177.300 0.019 0.000 1.278 67 P CA -0.827 62.302 63.100 0.049 0.000 0.834 67 P CB 1.596 33.320 31.700 0.040 0.000 1.150 68 R N 0.484 120.979 120.500 -0.010 0.000 2.905 68 R HA 0.101 4.441 4.340 -0.000 0.000 0.273 68 R C 0.337 176.625 176.300 -0.019 0.000 1.033 68 R CA 0.463 56.539 56.100 -0.040 0.000 1.182 68 R CB 0.364 30.637 30.300 -0.044 0.000 1.097 68 R HN 0.499 nan 8.270 nan 0.000 0.504 69 R N 0.512 120.995 120.500 -0.027 0.000 2.905 69 R HA 0.291 4.631 4.340 -0.000 0.000 0.260 69 R C -0.731 175.564 176.300 -0.009 0.000 1.086 69 R CA -1.115 54.981 56.100 -0.007 0.000 0.978 69 R CB 1.018 31.320 30.300 0.004 0.000 1.215 69 R HN 0.520 nan 8.270 nan 0.000 0.480 70 Q N 0.172 119.973 119.800 0.001 0.000 2.185 70 Q HA 0.402 4.742 4.340 -0.000 0.000 0.225 70 Q C 0.648 176.648 176.000 0.001 0.000 0.983 70 Q CA 0.133 55.936 55.803 0.000 0.000 0.950 70 Q CB 1.201 29.942 28.738 0.005 0.000 1.176 70 Q HN 0.827 nan 8.270 nan 0.000 0.510 71 G N 1.538 110.338 108.800 0.000 0.000 2.692 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 71 G C -2.170 172.729 174.900 -0.002 0.000 1.340 71 G CA -0.548 44.553 45.100 0.001 0.000 0.896 71 G HN 0.581 nan 8.290 nan 0.000 0.570 72 P HA 0.345 nan 4.420 nan 0.000 0.265 72 P C -0.092 177.208 177.300 -0.001 0.000 1.193 72 P CA 1.322 64.422 63.100 -0.001 0.000 0.765 72 P CB 0.821 32.523 31.700 0.004 0.000 0.823 73 D N 3.599 123.993 120.400 -0.009 0.000 4.248 73 D HA -0.089 4.551 4.640 -0.000 0.000 0.248 73 D C -1.588 174.696 176.300 -0.026 0.000 1.056 73 D CA -0.045 53.947 54.000 -0.014 0.000 1.191 73 D CB -0.608 40.194 40.800 0.004 0.000 0.870 73 D HN 0.300 nan 8.370 nan 0.000 0.410 74 P HA -0.030 nan 4.420 nan 0.000 0.241 74 P C 0.447 177.682 177.300 -0.108 0.000 1.191 74 P CA 0.020 63.083 63.100 -0.063 0.000 0.771 74 P CB 0.217 31.877 31.700 -0.066 0.000 0.929 75 R N 2.158 122.570 120.500 -0.147 0.000 2.523 75 R HA 0.047 4.387 4.340 -0.000 0.000 0.281 75 R C -1.710 174.488 176.300 -0.169 0.000 0.969 75 R CA -0.842 55.083 56.100 -0.292 0.000 1.093 75 R CB -0.439 29.699 30.300 -0.271 0.000 0.917 75 R HN 0.265 nan 8.270 nan 0.000 0.408 76 P HA -0.064 nan 4.420 nan 0.000 0.271 76 P C -0.669 176.732 177.300 0.167 0.000 1.244 76 P CA -0.106 62.992 63.100 -0.003 0.000 0.793 76 P CB 0.567 32.273 31.700 0.009 0.000 0.984 77 E N 0.155 120.453 120.200 0.164 0.000 2.345 77 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 77 E C -0.352 176.346 176.600 0.163 0.000 1.117 77 E CA -0.580 55.912 56.400 0.153 0.000 0.913 77 E CB 0.507 30.281 29.700 0.123 0.000 1.057 77 E HN 0.285 nan 8.360 nan 0.000 0.432 78 Q N 1.398 121.189 119.800 -0.014 0.000 2.230 78 Q HA 0.167 4.507 4.340 -0.000 0.000 0.253 78 Q C 0.798 176.604 176.000 -0.324 0.000 0.919 78 Q CA -0.306 55.440 55.803 -0.095 0.000 0.908 78 Q CB 2.054 30.702 28.738 -0.150 0.000 1.245 78 Q HN 0.532 nan 8.270 nan 0.000 0.437 79 V N 1.607 121.443 119.914 -0.131 0.000 2.591 79 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 79 V C 1.171 177.336 176.094 0.117 0.000 1.053 79 V CA 1.154 63.458 62.300 0.007 0.000 1.068 79 V CB 0.023 31.883 31.823 0.060 0.000 0.689 79 V HN 0.607 nan 8.190 nan 0.000 0.462 80 I N 0.954 121.513 120.570 -0.019 0.000 2.317 80 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 80 I C 0.855 176.925 176.117 -0.078 0.000 1.119 80 I CA -0.229 61.041 61.300 -0.049 0.000 1.228 80 I CB 0.214 38.111 38.000 -0.172 0.000 1.476 80 I HN 0.314 nan 8.210 nan 0.000 0.514 81 H N 1.817 120.907 119.070 0.032 0.000 2.563 81 H HA 0.076 4.632 4.556 -0.000 0.000 0.272 81 H C 0.097 175.266 175.328 -0.266 0.000 1.005 81 H CA 0.497 56.553 56.048 0.013 0.000 1.171 81 H CB -0.318 29.599 29.762 0.258 0.000 1.351 81 H HN 0.582 nan 8.280 nan 0.000 0.602 82 H N -0.943 117.844 119.070 -0.471 0.000 3.121 82 H HA 0.401 4.957 4.556 -0.000 0.000 0.337 82 H C -1.839 173.090 175.328 -0.665 0.000 1.198 82 H CA -0.903 54.628 56.048 -0.863 0.000 1.274 82 H CB 1.248 29.708 29.762 -2.170 0.000 1.954 82 H HN 0.118 nan 8.280 nan 0.000 0.531 83 I N 4.907 124.945 120.570 -0.886 0.000 2.606 83 I HA 0.292 4.462 4.170 -0.000 0.000 0.275 83 I C -1.844 173.947 176.117 -0.543 0.000 1.220 83 I CA -0.250 60.713 61.300 -0.561 0.000 1.098 83 I CB 0.277 38.036 38.000 -0.402 0.000 1.321 83 I HN 0.568 nan 8.210 nan 0.000 0.468 84 R N 5.965 126.196 120.500 -0.449 0.000 2.778 84 R HA 0.590 4.930 4.340 -0.000 0.000 0.277 84 R C -0.799 175.414 176.300 -0.145 0.000 0.977 84 R CA -0.865 55.063 56.100 -0.287 0.000 0.950 84 R CB 2.170 32.349 30.300 -0.202 0.000 1.165 84 R HN 0.581 nan 8.270 nan 0.000 0.474 85 R N 3.250 123.680 120.500 -0.117 0.000 2.297 85 R HA 0.226 4.566 4.340 -0.000 0.000 0.308 85 R C 0.721 176.992 176.300 -0.050 0.000 1.029 85 R CA -0.425 55.626 56.100 -0.081 0.000 0.929 85 R CB 0.958 31.208 30.300 -0.082 0.000 1.046 85 R HN 0.501 nan 8.270 nan 0.000 0.461 86 I N 0.481 121.030 120.570 -0.035 0.000 3.313 86 I HA -0.008 4.162 4.170 -0.000 0.000 0.233 86 I C 1.234 177.321 176.117 -0.049 0.000 1.050 86 I CA 0.588 61.871 61.300 -0.028 0.000 1.499 86 I CB -1.262 36.731 38.000 -0.012 0.000 1.373 86 I HN 0.412 nan 8.210 nan 0.000 0.458 87 S N 1.625 117.288 115.700 -0.062 0.000 2.560 87 S HA 0.144 4.614 4.470 -0.000 0.000 0.284 87 S C -0.246 174.314 174.600 -0.067 0.000 1.327 87 S CA 0.124 58.264 58.200 -0.100 0.000 1.055 87 S CB 0.003 63.127 63.200 -0.126 0.000 0.868 87 S HN 0.238 nan 8.310 nan 0.000 0.506 88 K N 3.676 124.033 120.400 -0.072 0.000 2.527 88 K HA 0.432 4.752 4.320 -0.000 0.000 0.260 88 K C -2.889 173.687 176.600 -0.041 0.000 0.937 88 K CA -2.126 54.133 56.287 -0.046 0.000 0.826 88 K CB 1.746 34.221 32.500 -0.043 0.000 1.359 88 K HN 0.359 nan 8.250 nan 0.000 0.434 89 P HA -0.109 nan 4.420 nan 0.000 0.264 89 P C 0.349 177.638 177.300 -0.019 0.000 1.179 89 P CA 0.852 63.944 63.100 -0.014 0.000 0.763 89 P CB 0.264 31.961 31.700 -0.006 0.000 0.806 90 G N 2.288 111.080 108.800 -0.014 0.000 2.333 90 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.296 90 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.296 90 G C 0.241 175.127 174.900 -0.024 0.000 1.059 90 G CA 0.038 45.130 45.100 -0.013 0.000 1.050 90 G HN 0.760 nan 8.290 nan 0.000 0.508 91 R N -1.318 119.160 120.500 -0.038 0.000 1.999 91 R HA -0.057 4.283 4.340 -0.000 0.000 0.173 91 R C 0.227 176.462 176.300 -0.109 0.000 0.939 91 R CA -0.363 55.702 56.100 -0.057 0.000 0.715 91 R CB -0.916 29.357 30.300 -0.046 0.000 1.465 91 R HN 0.529 nan 8.270 nan 0.000 0.281 92 R N 0.081 120.483 120.500 -0.164 0.000 2.539 92 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 92 R C 0.230 176.250 176.300 -0.467 0.000 1.077 92 R CA -0.541 55.345 56.100 -0.356 0.000 1.097 92 R CB 0.886 30.883 30.300 -0.505 0.000 1.018 92 R HN 0.030 nan 8.270 nan 0.000 0.483 93 V N 3.914 123.515 119.914 -0.522 0.000 2.376 93 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 93 V C -0.867 174.994 176.094 -0.388 0.000 1.015 93 V CA -0.746 61.346 62.300 -0.348 0.000 0.834 93 V CB 0.626 32.356 31.823 -0.154 0.000 1.001 93 V HN 0.562 nan 8.190 nan 0.000 0.428 94 Y N 3.690 123.998 120.300 0.012 0.000 2.409 94 Y HA 0.763 5.313 4.550 -0.000 0.000 0.339 94 Y C 0.196 176.103 175.900 0.012 0.000 1.033 94 Y CA -1.191 56.915 58.100 0.011 0.000 1.094 94 Y CB 2.252 40.715 38.460 0.005 0.000 1.210 94 Y HN 0.531 nan 8.280 nan 0.000 0.456 95 V N -0.441 119.579 119.914 0.177 0.000 2.876 95 V HA 0.972 5.092 4.120 -0.000 0.000 0.312 95 V C 0.005 176.145 176.094 0.077 0.000 1.085 95 V CA -0.894 61.467 62.300 0.102 0.000 0.945 95 V CB 1.398 33.264 31.823 0.071 0.000 1.017 95 V HN 0.880 nan 8.190 nan 0.000 0.428 96 G N 0.471 109.303 108.800 0.054 0.000 2.537 96 G HA2 0.434 4.394 3.960 -0.000 0.000 0.273 96 G HA3 0.434 4.394 3.960 -0.000 0.000 0.273 96 G C 0.671 175.591 174.900 0.034 0.000 1.189 96 G CA 0.043 45.164 45.100 0.037 0.000 0.881 96 G HN 1.224 nan 8.290 nan 0.000 0.535 97 V N 0.410 120.340 119.914 0.026 0.000 2.392 97 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 97 V C 2.542 178.650 176.094 0.023 0.000 1.059 97 V CA 2.089 64.404 62.300 0.025 0.000 1.051 97 V CB -0.391 31.444 31.823 0.020 0.000 0.658 97 V HN 0.741 nan 8.190 nan 0.000 0.455 98 K N -0.464 119.948 120.400 0.020 0.000 2.486 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.194 98 K C 1.486 178.099 176.600 0.020 0.000 1.033 98 K CA 0.958 57.255 56.287 0.018 0.000 1.004 98 K CB 0.013 32.522 32.500 0.014 0.000 0.798 98 K HN 0.604 nan 8.250 nan 0.000 0.495 99 E N 0.630 120.845 120.200 0.026 0.000 2.481 99 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 99 E C -0.006 176.614 176.600 0.033 0.000 1.027 99 E CA -0.193 56.224 56.400 0.029 0.000 0.900 99 E CB 0.360 30.081 29.700 0.034 0.000 0.993 99 E HN 0.210 nan 8.360 nan 0.000 0.482 100 I N 4.362 124.952 120.570 0.034 0.000 2.598 100 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 100 I C -1.695 174.442 176.117 0.033 0.000 1.140 100 I CA -1.521 59.801 61.300 0.038 0.000 1.420 100 I CB 0.110 38.133 38.000 0.039 0.000 1.387 100 I HN -0.104 nan 8.210 nan 0.000 0.553 101 P HA 0.309 nan 4.420 nan 0.000 0.279 101 P C -1.062 176.257 177.300 0.032 0.000 1.276 101 P CA -0.719 62.400 63.100 0.031 0.000 0.801 101 P CB 0.782 32.503 31.700 0.035 0.000 1.127 102 R N 0.162 120.674 120.500 0.020 0.000 2.352 102 R HA 0.364 4.704 4.340 -0.000 0.000 0.304 102 R C -0.710 175.592 176.300 0.004 0.000 1.104 102 R CA -0.791 55.318 56.100 0.016 0.000 0.991 102 R CB 1.114 31.415 30.300 0.002 0.000 1.140 102 R HN 0.206 nan 8.270 nan 0.000 0.540 103 V N 4.632 124.565 119.914 0.031 0.000 2.458 103 V HA -0.030 4.090 4.120 -0.000 0.000 0.287 103 V C 0.878 176.926 176.094 -0.076 0.000 1.009 103 V CA -0.226 62.089 62.300 0.024 0.000 1.091 103 V CB -0.147 31.761 31.823 0.142 0.000 0.960 103 V HN 0.791 nan 8.190 nan 0.000 0.476 104 R N 4.302 124.673 120.500 -0.215 0.000 3.251 104 R HA -0.190 4.150 4.340 -0.000 0.000 0.249 104 R C 0.641 176.835 176.300 -0.177 0.000 0.949 104 R CA 0.343 56.252 56.100 -0.318 0.000 0.645 104 R CB -1.302 28.690 30.300 -0.513 0.000 1.065 104 R HN 0.885 nan 8.270 nan 0.000 0.452 105 R N -1.573 118.857 120.500 -0.117 0.000 3.405 105 R HA -0.275 4.065 4.340 -0.000 0.000 0.258 105 R C 1.261 177.530 176.300 -0.051 0.000 1.030 105 R CA 1.655 57.710 56.100 -0.075 0.000 0.691 105 R CB -2.337 27.914 30.300 -0.082 0.000 1.093 105 R HN 1.039 nan 8.270 nan 0.000 0.448 106 G N -1.000 107.781 108.800 -0.032 0.000 2.253 106 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.251 106 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.251 106 G C 0.843 175.752 174.900 0.014 0.000 0.998 106 G CA 0.243 45.343 45.100 -0.001 0.000 0.621 106 G HN 0.349 nan 8.290 nan 0.000 0.524 107 L N 1.065 122.279 121.223 -0.015 0.000 2.551 107 L HA 0.341 4.681 4.340 -0.000 0.000 0.228 107 L C 1.619 178.554 176.870 0.108 0.000 1.153 107 L CA 0.852 55.700 54.840 0.012 0.000 0.851 107 L CB -0.605 41.425 42.059 -0.049 0.000 0.959 107 L HN 0.493 nan 8.230 nan 0.000 0.451 108 G N 0.062 108.935 108.800 0.123 0.000 2.714 108 G HA2 0.672 4.632 3.960 -0.000 0.000 0.292 108 G HA3 0.672 4.632 3.960 -0.000 0.000 0.292 108 G C -0.955 174.096 174.900 0.251 0.000 1.308 108 G CA -0.543 44.730 45.100 0.288 0.000 0.964 108 G HN 0.046 nan 8.290 nan 0.000 0.484 109 I N -2.970 117.782 120.570 0.304 0.000 3.264 109 I HA 0.959 5.129 4.170 -0.000 0.000 0.309 109 I C -0.348 175.869 176.117 0.167 0.000 1.099 109 I CA -1.592 59.842 61.300 0.223 0.000 0.989 109 I CB 2.553 40.717 38.000 0.273 0.000 1.250 109 I HN 0.774 nan 8.210 nan 0.000 0.478 110 A N 3.183 126.079 122.820 0.127 0.000 2.442 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.284 110 A C -0.949 176.686 177.584 0.085 0.000 1.058 110 A CA -0.412 51.682 52.037 0.096 0.000 0.738 110 A CB 0.773 19.825 19.000 0.087 0.000 1.242 110 A HN 0.645 nan 8.150 nan 0.000 0.421 111 I N 4.141 124.753 120.570 0.069 0.000 2.312 111 I HA 0.304 4.473 4.170 -0.000 0.000 0.291 111 I C -0.396 175.770 176.117 0.081 0.000 1.031 111 I CA -0.159 61.185 61.300 0.073 0.000 1.293 111 I CB 0.764 38.794 38.000 0.051 0.000 1.403 111 I HN 0.489 nan 8.210 nan 0.000 0.484 112 L N 4.653 125.931 121.223 0.090 0.000 2.322 112 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 112 L C 0.121 177.060 176.870 0.115 0.000 1.012 112 L CA -0.664 54.235 54.840 0.098 0.000 0.815 112 L CB 1.776 43.885 42.059 0.082 0.000 1.295 112 L HN 0.483 nan 8.230 nan 0.000 0.438 113 S N 0.814 116.585 115.700 0.118 0.000 2.498 113 S HA 0.566 5.036 4.470 -0.000 0.000 0.324 113 S C -0.237 174.393 174.600 0.051 0.000 1.071 113 S CA -0.461 57.793 58.200 0.090 0.000 1.113 113 S CB 0.640 63.874 63.200 0.057 0.000 0.976 113 S HN 0.774 nan 8.310 nan 0.000 0.462 114 T N 0.972 115.547 114.554 0.035 0.000 2.938 114 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 114 T C 1.150 175.847 174.700 -0.006 0.000 1.028 114 T CA -0.156 61.955 62.100 0.019 0.000 1.005 114 T CB 1.015 69.899 68.868 0.026 0.000 1.157 114 T HN 0.686 nan 8.240 nan 0.000 0.550 115 S N -1.020 114.671 115.700 -0.014 0.000 2.720 115 S HA 0.135 4.605 4.470 -0.000 0.000 0.222 115 S C 0.721 175.314 174.600 -0.012 0.000 0.958 115 S CA -0.101 58.084 58.200 -0.024 0.000 0.943 115 S CB -0.661 62.521 63.200 -0.030 0.000 0.779 115 S HN 0.714 nan 8.310 nan 0.000 0.526 116 K N 1.097 121.497 120.400 -0.001 0.000 2.646 116 K HA 0.426 4.746 4.320 -0.000 0.000 0.206 116 K C 0.596 177.205 176.600 0.015 0.000 1.069 116 K CA 0.088 56.379 56.287 0.007 0.000 1.067 116 K CB 0.697 33.203 32.500 0.011 0.000 0.807 116 K HN 0.485 nan 8.250 nan 0.000 0.482 117 G N 0.365 109.172 108.800 0.012 0.000 2.685 117 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.387 117 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.387 117 G C -0.789 174.140 174.900 0.048 0.000 1.324 117 G CA -0.985 44.131 45.100 0.027 0.000 0.878 117 G HN -0.022 nan 8.290 nan 0.000 0.527 118 V N 1.408 121.369 119.914 0.078 0.000 2.406 118 V HA 0.646 4.766 4.120 -0.000 0.000 0.272 118 V C 0.855 177.003 176.094 0.090 0.000 1.043 118 V CA 0.476 62.844 62.300 0.113 0.000 0.915 118 V CB 0.241 32.169 31.823 0.175 0.000 0.988 118 V HN 0.994 nan 8.190 nan 0.000 0.466 119 L N 2.568 123.842 121.223 0.084 0.000 2.479 119 L HA 0.806 5.146 4.340 -0.000 0.000 0.255 119 L C 0.107 177.023 176.870 0.076 0.000 1.026 119 L CA -0.946 53.938 54.840 0.074 0.000 0.842 119 L CB 2.085 44.179 42.059 0.059 0.000 1.444 119 L HN 0.554 nan 8.230 nan 0.000 0.409 120 T N -3.278 111.321 114.554 0.075 0.000 2.828 120 T HA 0.089 4.439 4.350 -0.000 0.000 0.290 120 T C 0.891 175.633 174.700 0.071 0.000 1.019 120 T CA 0.163 62.312 62.100 0.082 0.000 1.031 120 T CB 0.738 69.660 68.868 0.089 0.000 1.001 120 T HN 0.841 nan 8.240 nan 0.000 0.531 121 D N 1.193 121.637 120.400 0.073 0.000 2.221 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 121 D C 1.787 178.117 176.300 0.051 0.000 0.982 121 D CA 1.064 55.100 54.000 0.061 0.000 0.857 121 D CB -0.147 40.691 40.800 0.063 0.000 0.934 121 D HN 0.645 nan 8.370 nan 0.000 0.475 122 R N 0.597 121.128 120.500 0.052 0.000 2.055 122 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 122 R C 2.545 178.868 176.300 0.037 0.000 1.135 122 R CA 1.152 57.276 56.100 0.040 0.000 0.959 122 R CB -0.107 30.216 30.300 0.039 0.000 0.854 122 R HN 0.295 nan 8.270 nan 0.000 0.431 123 E N 1.006 121.231 120.200 0.042 0.000 2.038 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 123 E C 2.114 178.736 176.600 0.036 0.000 1.000 123 E CA 1.355 57.778 56.400 0.038 0.000 0.803 123 E CB -0.247 29.479 29.700 0.044 0.000 0.750 123 E HN 0.345 nan 8.360 nan 0.000 0.448 124 A N 1.684 124.529 122.820 0.042 0.000 1.883 124 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 124 A C 2.166 179.769 177.584 0.032 0.000 1.186 124 A CA 1.738 53.798 52.037 0.039 0.000 0.624 124 A CB -0.562 18.466 19.000 0.046 0.000 0.822 124 A HN 0.091 nan 8.150 nan 0.000 0.444 125 R N -0.359 120.160 120.500 0.032 0.000 2.083 125 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 125 R C 2.365 178.678 176.300 0.022 0.000 1.137 125 R CA 1.956 58.072 56.100 0.026 0.000 0.951 125 R CB -0.266 30.050 30.300 0.026 0.000 0.851 125 R HN 0.614 nan 8.270 nan 0.000 0.434 126 K N 0.635 121.048 120.400 0.022 0.000 1.978 126 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 126 K C 1.863 178.473 176.600 0.017 0.000 1.049 126 K CA 1.657 57.955 56.287 0.019 0.000 0.939 126 K CB -0.228 32.284 32.500 0.020 0.000 0.721 126 K HN 0.209 nan 8.250 nan 0.000 0.441 127 L N 0.573 121.807 121.223 0.019 0.000 2.642 127 L HA 0.004 4.344 4.340 -0.000 0.000 0.236 127 L C 0.959 177.838 176.870 0.014 0.000 1.169 127 L CA 0.624 55.474 54.840 0.016 0.000 0.851 127 L CB -0.952 41.118 42.059 0.018 0.000 0.968 127 L HN 0.644 nan 8.230 nan 0.000 0.453 128 G N 1.358 110.167 108.800 0.015 0.000 2.295 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.287 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.287 128 G C 0.035 174.943 174.900 0.014 0.000 1.055 128 G CA 0.417 45.526 45.100 0.014 0.000 0.922 128 G HN 0.373 nan 8.290 nan 0.000 0.503 129 V N -3.026 116.899 119.914 0.018 0.000 3.078 129 V HA 1.068 5.188 4.120 -0.000 0.000 0.311 129 V C 0.580 176.689 176.094 0.025 0.000 1.138 129 V CA -0.114 62.197 62.300 0.017 0.000 1.007 129 V CB 1.909 33.740 31.823 0.015 0.000 1.045 129 V HN 1.320 nan 8.190 nan 0.000 0.432 130 G N -0.765 108.050 108.800 0.025 0.000 3.108 130 G HA2 0.979 4.939 3.960 -0.000 0.000 0.268 130 G HA3 0.979 4.939 3.960 -0.000 0.000 0.268 130 G C -0.136 174.792 174.900 0.046 0.000 1.361 130 G CA -0.339 44.785 45.100 0.040 0.000 1.047 130 G HN 1.822 nan 8.290 nan 0.000 0.540 131 G N -1.451 107.395 108.800 0.077 0.000 2.441 131 G HA2 0.371 4.331 3.960 -0.000 0.000 0.225 131 G HA3 0.371 4.331 3.960 -0.000 0.000 0.225 131 G C -1.392 173.636 174.900 0.213 0.000 1.200 131 G CA -0.417 44.746 45.100 0.105 0.000 0.947 131 G HN 0.674 nan 8.290 nan 0.000 0.484 132 E N 0.598 120.938 120.200 0.234 0.000 2.130 132 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 132 E C -0.223 176.441 176.600 0.107 0.000 1.018 132 E CA -0.507 56.036 56.400 0.238 0.000 0.817 132 E CB 0.827 30.670 29.700 0.239 0.000 1.078 132 E HN 0.376 nan 8.360 nan 0.000 0.396 133 L N 7.181 128.435 121.223 0.052 0.000 2.515 133 L HA 0.080 4.420 4.340 -0.000 0.000 0.281 133 L C 0.931 177.815 176.870 0.024 0.000 1.131 133 L CA -0.020 54.844 54.840 0.040 0.000 0.905 133 L CB 0.234 42.307 42.059 0.024 0.000 1.246 133 L HN 0.847 nan 8.230 nan 0.000 0.463 134 I N 3.736 124.340 120.570 0.056 0.000 2.193 134 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 134 I C 0.972 177.091 176.117 0.003 0.000 1.084 134 I CA 0.880 62.210 61.300 0.051 0.000 1.365 134 I CB 0.005 38.062 38.000 0.096 0.000 1.064 134 I HN 0.712 nan 8.210 nan 0.000 0.410 135 C N -0.741 118.561 119.300 0.003 0.000 3.284 135 C HA 0.623 5.083 4.460 -0.000 0.000 0.348 135 C C -1.359 173.637 174.990 0.010 0.000 1.448 135 C CA -0.965 58.042 59.018 -0.019 0.000 1.223 135 C CB 1.181 28.879 27.740 -0.070 0.000 1.588 135 C HN 0.488 nan 8.230 nan 0.000 0.451 136 E N 0.734 120.944 120.200 0.016 0.000 2.293 136 E HA 0.795 5.145 4.350 -0.000 0.000 0.270 136 E C -1.592 175.025 176.600 0.029 0.000 0.879 136 E CA -0.748 55.699 56.400 0.078 0.000 0.756 136 E CB 2.232 32.029 29.700 0.161 0.000 1.208 136 E HN 0.720 nan 8.360 nan 0.000 0.428 137 V N 3.151 123.076 119.914 0.018 0.000 2.789 137 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 137 V C -0.608 175.500 176.094 0.022 0.000 1.073 137 V CA -0.596 61.590 62.300 -0.190 0.000 0.921 137 V CB 1.197 32.696 31.823 -0.539 0.000 1.009 137 V HN 0.887 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.251 121.300 -0.081 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.396 57.345 0.085 0.000 1.226 138 W CB 0.000 29.475 29.460 0.024 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535