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 1fjg_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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 2.907 124.126 121.223 -0.008 0.000 2.295 2 L HA 0.262 4.602 4.340 -0.000 0.000 0.288 2 L C 1.468 178.333 176.870 -0.009 0.000 1.079 2 L CA -0.100 54.733 54.840 -0.010 0.000 0.830 2 L CB 1.096 43.146 42.059 -0.014 0.000 1.200 2 L HN 1.001 nan 8.230 nan 0.000 0.438 3 T N -1.215 113.334 114.554 -0.009 0.000 2.746 3 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 3 T C 0.590 175.287 174.700 -0.005 0.000 1.039 3 T CA 1.017 63.112 62.100 -0.007 0.000 1.142 3 T CB -0.007 68.855 68.868 -0.009 0.000 0.866 3 T HN 0.503 nan 8.240 nan 0.000 0.444 4 D N 1.368 121.762 120.400 -0.010 0.000 2.358 4 D HA 0.399 5.039 4.640 -0.000 0.000 0.253 4 D C -2.359 173.930 176.300 -0.019 0.000 1.288 4 D CA -2.531 51.464 54.000 -0.008 0.000 0.950 4 D CB 1.763 42.555 40.800 -0.013 0.000 1.197 4 D HN -0.078 nan 8.370 nan 0.000 0.550 5 P HA -0.119 nan 4.420 nan 0.000 0.216 5 P C 1.595 178.857 177.300 -0.064 0.000 1.150 5 P CA 0.555 63.636 63.100 -0.031 0.000 0.843 5 P CB 0.326 32.018 31.700 -0.014 0.000 0.787 6 I N -0.379 120.153 120.570 -0.065 0.000 2.202 6 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 6 I C 2.241 178.285 176.117 -0.121 0.000 1.091 6 I CA 1.666 62.885 61.300 -0.136 0.000 1.368 6 I CB -1.923 35.995 38.000 -0.135 0.000 1.058 6 I HN -0.087 nan 8.210 nan 0.000 0.410 7 A N 0.587 123.356 122.820 -0.084 0.000 1.940 7 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 7 A C 2.091 179.622 177.584 -0.088 0.000 1.176 7 A CA 2.219 54.204 52.037 -0.087 0.000 0.631 7 A CB -0.856 18.105 19.000 -0.065 0.000 0.814 7 A HN 0.472 nan 8.150 nan 0.000 0.446 8 D N -0.571 119.785 120.400 -0.073 0.000 2.088 8 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 8 D C 1.999 178.252 176.300 -0.079 0.000 0.992 8 D CA 2.071 56.032 54.000 -0.065 0.000 0.831 8 D CB -0.311 40.459 40.800 -0.049 0.000 0.973 8 D HN 0.415 nan 8.370 nan 0.000 0.447 9 M N -0.334 119.209 119.600 -0.094 0.000 2.106 9 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 9 M C 1.950 178.176 176.300 -0.123 0.000 1.068 9 M CA 1.450 56.686 55.300 -0.107 0.000 1.100 9 M CB -0.159 32.359 32.600 -0.137 0.000 1.351 9 M HN 0.160 nan 8.290 nan 0.000 0.404 10 L N -0.579 120.560 121.223 -0.140 0.000 2.131 10 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 10 L C 2.260 179.040 176.870 -0.150 0.000 1.092 10 L CA 1.479 56.222 54.840 -0.160 0.000 0.759 10 L CB -0.932 41.022 42.059 -0.175 0.000 0.903 10 L HN 0.346 nan 8.230 nan 0.000 0.435 11 T N -1.032 113.447 114.554 -0.124 0.000 2.851 11 T HA -0.055 4.295 4.350 -0.000 0.000 0.262 11 T C 2.027 176.670 174.700 -0.095 0.000 1.043 11 T CA 0.673 62.707 62.100 -0.111 0.000 1.140 11 T CB -0.042 68.771 68.868 -0.092 0.000 0.872 11 T HN 0.253 nan 8.240 nan 0.000 0.446 12 R N 0.659 121.110 120.500 -0.081 0.000 2.083 12 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 12 R C 2.390 178.645 176.300 -0.076 0.000 1.137 12 R CA 1.367 57.428 56.100 -0.065 0.000 0.951 12 R CB -0.733 29.537 30.300 -0.051 0.000 0.851 12 R HN 0.386 nan 8.270 nan 0.000 0.434 13 I N 0.369 120.883 120.570 -0.094 0.000 2.127 13 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 13 I C 2.895 178.943 176.117 -0.114 0.000 1.075 13 I CA 1.339 62.577 61.300 -0.104 0.000 1.334 13 I CB -0.331 37.594 38.000 -0.125 0.000 1.040 13 I HN 0.158 nan 8.210 nan 0.000 0.405 14 R N 0.984 121.404 120.500 -0.134 0.000 2.094 14 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 14 R C 2.208 178.440 176.300 -0.112 0.000 1.137 14 R CA 2.070 58.084 56.100 -0.144 0.000 0.943 14 R CB -0.237 29.965 30.300 -0.163 0.000 0.850 14 R HN 0.400 nan 8.270 nan 0.000 0.433 15 N N 0.422 119.068 118.700 -0.091 0.000 2.084 15 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 15 N C 1.679 177.153 175.510 -0.059 0.000 1.030 15 N CA 1.558 54.566 53.050 -0.070 0.000 0.849 15 N CB -0.467 37.987 38.487 -0.056 0.000 1.012 15 N HN 0.320 nan 8.380 nan 0.000 0.423 16 A N 0.768 123.557 122.820 -0.051 0.000 1.902 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 16 A C 2.385 179.964 177.584 -0.008 0.000 1.181 16 A CA 2.412 54.434 52.037 -0.025 0.000 0.623 16 A CB -1.178 17.809 19.000 -0.022 0.000 0.818 16 A HN 0.541 nan 8.150 nan 0.000 0.443 17 T N -3.401 111.135 114.554 -0.029 0.000 2.995 17 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 17 T C 1.785 176.357 174.700 -0.214 0.000 1.091 17 T CA 1.248 63.356 62.100 0.014 0.000 1.128 17 T CB -0.224 68.608 68.868 -0.061 0.000 0.891 17 T HN 0.263 nan 8.240 nan 0.000 0.492 18 R N 1.179 121.564 120.500 -0.192 0.000 2.236 18 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 18 R C 2.049 178.243 176.300 -0.178 0.000 1.036 18 R CA 0.743 56.712 56.100 -0.218 0.000 1.001 18 R CB -0.388 29.849 30.300 -0.106 0.000 0.896 18 R HN 0.615 nan 8.270 nan 0.000 0.464 19 V N -4.763 115.085 119.914 -0.110 0.000 3.380 19 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 19 V C -0.364 175.833 176.094 0.173 0.000 1.434 19 V CA -0.667 61.678 62.300 0.075 0.000 1.075 19 V CB -0.868 30.980 31.823 0.042 0.000 0.954 19 V HN 0.335 nan 8.190 nan 0.000 0.444 20 Y N -0.619 119.611 120.300 -0.117 0.000 3.929 20 Y HA -0.197 4.353 4.550 -0.000 0.000 0.225 20 Y C 1.088 176.916 175.900 -0.119 0.000 1.200 20 Y CA 0.392 58.275 58.100 -0.362 0.000 1.791 20 Y CB -2.025 36.104 38.460 -0.552 0.000 1.561 20 Y HN 0.332 nan 8.280 nan 0.000 0.657 21 K N 0.924 121.403 120.400 0.132 0.000 2.285 21 K HA -0.002 4.318 4.320 -0.000 0.000 0.255 21 K C 1.461 178.184 176.600 0.204 0.000 1.000 21 K CA 0.400 56.757 56.287 0.117 0.000 0.887 21 K CB 0.495 33.032 32.500 0.062 0.000 0.997 21 K HN 0.622 nan 8.250 nan 0.000 0.510 22 E N -0.065 120.219 120.200 0.140 0.000 2.110 22 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 22 E C 0.539 177.186 176.600 0.078 0.000 0.950 22 E CA 0.176 56.683 56.400 0.179 0.000 0.840 22 E CB 0.390 30.183 29.700 0.154 0.000 0.809 22 E HN 0.487 nan 8.360 nan 0.000 0.465 23 S N -1.170 114.507 115.700 -0.040 0.000 2.677 23 S HA 0.491 4.961 4.470 -0.000 0.000 0.290 23 S C -0.635 173.871 174.600 -0.157 0.000 1.124 23 S CA 0.194 58.241 58.200 -0.256 0.000 1.017 23 S CB 1.668 64.672 63.200 -0.326 0.000 1.215 23 S HN 0.177 nan 8.310 nan 0.000 0.524 24 T N 1.222 115.662 114.554 -0.189 0.000 3.714 24 T HA 0.249 4.599 4.350 -0.000 0.000 0.443 24 T C -2.704 171.942 174.700 -0.091 0.000 1.427 24 T CA -0.648 61.388 62.100 -0.108 0.000 1.098 24 T CB 0.133 68.956 68.868 -0.075 0.000 1.430 24 T HN 0.555 nan 8.240 nan 0.000 0.447 25 D N 2.286 122.652 120.400 -0.057 0.000 2.175 25 D HA 0.618 5.258 4.640 -0.000 0.000 0.248 25 D C -0.165 176.199 176.300 0.107 0.000 1.047 25 D CA -0.117 53.894 54.000 0.019 0.000 0.883 25 D CB 1.981 42.743 40.800 -0.064 0.000 1.180 25 D HN 0.596 nan 8.370 nan 0.000 0.438 26 V N 0.781 120.802 119.914 0.178 0.000 2.686 26 V HA 0.514 4.633 4.120 -0.000 0.000 0.306 26 V C -2.918 173.223 176.094 0.079 0.000 1.065 26 V CA -2.468 59.900 62.300 0.115 0.000 0.894 26 V CB 2.408 34.226 31.823 -0.009 0.000 1.004 26 V HN 0.259 nan 8.190 nan 0.000 0.424 27 P HA 0.160 nan 4.420 nan 0.000 0.261 27 P C -0.132 177.003 177.300 -0.275 0.000 1.173 27 P CA 0.722 63.545 63.100 -0.462 0.000 0.760 27 P CB 0.399 31.919 31.700 -0.301 0.000 0.783 28 A N 3.532 126.170 122.820 -0.303 0.000 2.477 28 A HA 0.487 4.807 4.320 -0.000 0.000 0.246 28 A C 0.394 177.914 177.584 -0.105 0.000 1.078 28 A CA 0.494 52.443 52.037 -0.146 0.000 0.770 28 A CB -0.255 18.688 19.000 -0.096 0.000 1.011 28 A HN 0.560 nan 8.150 nan 0.000 0.494 29 S N 2.255 117.916 115.700 -0.064 0.000 2.548 29 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 29 S C 0.647 175.253 174.600 0.010 0.000 1.150 29 S CA -0.861 57.328 58.200 -0.019 0.000 0.907 29 S CB 1.195 64.393 63.200 -0.005 0.000 1.108 29 S HN 0.639 nan 8.310 nan 0.000 0.459 30 R N 1.221 121.748 120.500 0.045 0.000 2.115 30 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 30 R C 1.757 178.129 176.300 0.121 0.000 1.133 30 R CA 2.102 58.243 56.100 0.069 0.000 0.935 30 R CB -1.406 28.936 30.300 0.071 0.000 0.853 30 R HN 0.754 nan 8.270 nan 0.000 0.433 31 F N 2.102 122.031 119.950 -0.036 0.000 2.087 31 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 31 F C 2.098 177.861 175.800 -0.061 0.000 1.100 31 F CA 1.655 59.632 58.000 -0.038 0.000 1.226 31 F CB -0.433 38.548 39.000 -0.031 0.000 0.983 31 F HN -0.025 nan 8.300 nan 0.000 0.479 32 K N -0.060 120.260 120.400 -0.133 0.000 2.009 32 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 32 K C 2.156 178.594 176.600 -0.270 0.000 1.049 32 K CA 1.877 57.995 56.287 -0.282 0.000 0.929 32 K CB -0.461 31.922 32.500 -0.195 0.000 0.714 32 K HN 0.360 nan 8.250 nan 0.000 0.440 33 E N 0.585 120.666 120.200 -0.198 0.000 2.118 33 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 33 E C 1.778 178.261 176.600 -0.196 0.000 0.992 33 E CA 1.107 57.340 56.400 -0.278 0.000 0.804 33 E CB 0.236 29.876 29.700 -0.100 0.000 0.741 33 E HN 0.206 nan 8.360 nan 0.000 0.458 34 E N 0.472 120.633 120.200 -0.065 0.000 2.031 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 34 E C 2.260 178.829 176.600 -0.052 0.000 0.994 34 E CA 1.030 57.436 56.400 0.010 0.000 0.800 34 E CB -0.362 29.424 29.700 0.142 0.000 0.752 34 E HN 0.425 nan 8.360 nan 0.000 0.447 35 I N 1.125 121.599 120.570 -0.160 0.000 2.151 35 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 35 I C 2.599 178.629 176.117 -0.145 0.000 1.080 35 I CA 1.022 62.212 61.300 -0.185 0.000 1.339 35 I CB -0.411 37.383 38.000 -0.344 0.000 1.039 35 I HN 0.043 nan 8.210 nan 0.000 0.409 36 L N 0.156 121.242 121.223 -0.228 0.000 2.013 36 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 36 L C 2.804 179.634 176.870 -0.068 0.000 1.073 36 L CA 1.478 56.175 54.840 -0.237 0.000 0.753 36 L CB -0.674 41.036 42.059 -0.582 0.000 0.890 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 R N 0.252 120.737 120.500 -0.024 0.000 2.117 37 R HA -0.223 4.117 4.340 -0.000 0.000 0.243 37 R C 2.206 178.573 176.300 0.111 0.000 1.143 37 R CA 1.775 57.960 56.100 0.143 0.000 0.968 37 R CB -0.224 30.161 30.300 0.141 0.000 0.863 37 R HN 0.235 nan 8.270 nan 0.000 0.444 38 I N 0.671 121.284 120.570 0.072 0.000 2.202 38 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 38 I C 2.149 178.349 176.117 0.138 0.000 1.091 38 I CA 0.864 62.220 61.300 0.093 0.000 1.368 38 I CB -0.491 37.555 38.000 0.076 0.000 1.058 38 I HN 0.151 nan 8.210 nan 0.000 0.410 39 L N 0.465 121.760 121.223 0.120 0.000 2.021 39 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 39 L C 2.655 179.656 176.870 0.219 0.000 1.074 39 L CA 2.407 57.366 54.840 0.197 0.000 0.760 39 L CB -1.945 40.165 42.059 0.086 0.000 0.889 39 L HN 0.327 nan 8.230 nan 0.000 0.433 40 A N -0.392 122.527 122.820 0.166 0.000 1.835 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 40 A C 2.505 180.146 177.584 0.095 0.000 1.199 40 A CA 1.685 53.809 52.037 0.146 0.000 0.615 40 A CB -0.701 18.409 19.000 0.183 0.000 0.838 40 A HN 0.341 nan 8.150 nan 0.000 0.444 41 R N -0.412 120.144 120.500 0.094 0.000 2.140 41 R HA -0.201 4.139 4.340 -0.000 0.000 0.250 41 R C 1.331 177.648 176.300 0.028 0.000 1.150 41 R CA 1.896 58.031 56.100 0.059 0.000 0.966 41 R CB -0.250 30.090 30.300 0.068 0.000 0.869 41 R HN 0.447 nan 8.270 nan 0.000 0.445 42 E N -0.710 119.522 120.200 0.053 0.000 2.516 42 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 42 E C 0.915 177.359 176.600 -0.261 0.000 1.069 42 E CA 0.855 57.232 56.400 -0.039 0.000 0.876 42 E CB 0.103 29.891 29.700 0.146 0.000 0.843 42 E HN 0.644 nan 8.360 nan 0.000 0.530 43 G N 0.913 109.635 108.800 -0.129 0.000 2.176 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 43 G C 0.501 175.276 174.900 -0.208 0.000 1.024 43 G CA 0.364 45.369 45.100 -0.158 0.000 0.755 43 G HN 0.283 nan 8.290 nan 0.000 0.507 44 F N 0.148 120.108 119.950 0.018 0.000 2.569 44 F HA 0.388 4.915 4.527 -0.000 0.000 0.295 44 F C 1.803 177.580 175.800 -0.038 0.000 1.115 44 F CA 0.828 58.825 58.000 -0.004 0.000 1.450 44 F CB 0.205 39.205 39.000 -0.000 0.000 1.107 44 F HN 0.493 nan 8.300 nan 0.000 0.563 45 I N -4.094 116.566 120.570 0.149 0.000 3.042 45 I HA 0.373 4.543 4.170 -0.000 0.000 0.310 45 I C 0.658 176.826 176.117 0.084 0.000 1.117 45 I CA -0.944 60.409 61.300 0.088 0.000 1.003 45 I CB 2.146 40.210 38.000 0.107 0.000 1.228 45 I HN -0.313 nan 8.210 nan 0.000 0.443 46 K N 1.504 121.963 120.400 0.098 0.000 2.217 46 K HA 0.315 4.635 4.320 -0.000 0.000 0.202 46 K C 0.692 177.350 176.600 0.097 0.000 1.051 46 K CA 0.938 57.278 56.287 0.087 0.000 0.952 46 K CB 0.048 32.611 32.500 0.105 0.000 0.736 46 K HN 0.977 nan 8.250 nan 0.000 0.453 47 G N -0.286 108.622 108.800 0.180 0.000 2.350 47 G HA2 0.114 4.074 3.960 -0.000 0.000 0.282 47 G HA3 0.114 4.074 3.960 -0.000 0.000 0.282 47 G C -1.946 173.174 174.900 0.368 0.000 1.314 47 G CA -0.581 44.637 45.100 0.196 0.000 0.915 47 G HN 0.169 nan 8.290 nan 0.000 0.499 48 Y N -1.063 119.352 120.300 0.192 0.000 2.705 48 Y HA 0.850 5.400 4.550 -0.000 0.000 0.332 48 Y C -0.940 175.084 175.900 0.206 0.000 1.221 48 Y CA -0.477 57.764 58.100 0.236 0.000 1.059 48 Y CB 1.399 39.925 38.460 0.110 0.000 1.298 48 Y HN 1.153 nan 8.280 nan 0.000 0.459 49 E N 0.450 120.812 120.200 0.269 0.000 2.363 49 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 49 E C -1.850 174.890 176.600 0.234 0.000 0.953 49 E CA -1.236 55.221 56.400 0.095 0.000 0.778 49 E CB 1.743 31.509 29.700 0.111 0.000 1.220 49 E HN 0.724 nan 8.360 nan 0.000 0.431 50 R N 1.397 122.005 120.500 0.179 0.000 2.442 50 R HA 0.436 4.776 4.340 -0.000 0.000 0.291 50 R C -0.546 175.836 176.300 0.136 0.000 1.069 50 R CA -0.171 56.033 56.100 0.173 0.000 1.022 50 R CB 0.958 31.338 30.300 0.133 0.000 0.976 50 R HN 0.371 nan 8.270 nan 0.000 0.443 51 V N 2.211 122.215 119.914 0.149 0.000 3.078 51 V HA 0.231 4.351 4.120 -0.000 0.000 0.311 51 V C -0.862 175.323 176.094 0.151 0.000 1.138 51 V CA -0.963 61.415 62.300 0.130 0.000 1.007 51 V CB 2.723 34.619 31.823 0.122 0.000 1.045 51 V HN 0.688 nan 8.190 nan 0.000 0.432 52 D N 0.740 121.210 120.400 0.117 0.000 2.217 52 D HA 0.685 5.325 4.640 -0.000 0.000 0.243 52 D C -1.088 175.275 176.300 0.106 0.000 1.054 52 D CA -0.075 54.005 54.000 0.133 0.000 0.838 52 D CB 2.072 42.925 40.800 0.088 0.000 1.162 52 D HN 0.305 nan 8.370 nan 0.000 0.472 53 V N 2.472 122.479 119.914 0.154 0.000 2.577 53 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 53 V C 0.053 176.188 176.094 0.069 0.000 1.042 53 V CA -0.833 61.469 62.300 0.003 0.000 0.872 53 V CB 1.746 33.358 31.823 -0.351 0.000 0.998 53 V HN 0.808 nan 8.190 nan 0.000 0.423 54 D N 3.789 124.202 120.400 0.022 0.000 2.882 54 D HA -0.201 4.439 4.640 -0.000 0.000 0.229 54 D C 1.258 177.597 176.300 0.065 0.000 1.167 54 D CA 2.294 56.316 54.000 0.037 0.000 0.759 54 D CB -0.985 39.838 40.800 0.038 0.000 1.088 54 D HN 1.670 nan 8.370 nan 0.000 0.425 55 G N -1.392 107.450 108.800 0.071 0.000 2.176 55 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 55 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 55 G C 0.266 175.218 174.900 0.086 0.000 0.979 55 G CA 0.620 45.760 45.100 0.067 0.000 0.641 55 G HN 0.550 nan 8.290 nan 0.000 0.530 56 K N 1.180 121.667 120.400 0.144 0.000 2.203 56 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 56 K C -2.397 174.310 176.600 0.178 0.000 0.944 56 K CA -2.338 54.029 56.287 0.134 0.000 0.829 56 K CB 2.055 34.640 32.500 0.141 0.000 1.125 56 K HN 0.037 nan 8.250 nan 0.000 0.430 57 P HA 0.095 nan 4.420 nan 0.000 0.276 57 P C -1.135 176.040 177.300 -0.209 0.000 1.253 57 P CA 0.098 63.194 63.100 -0.007 0.000 0.766 57 P CB 0.385 32.063 31.700 -0.036 0.000 0.845 58 Y N 2.139 122.453 120.300 0.022 0.000 2.833 58 Y HA 0.585 5.135 4.550 -0.000 0.000 0.319 58 Y C 0.357 176.277 175.900 0.033 0.000 1.254 58 Y CA -1.010 57.098 58.100 0.013 0.000 1.138 58 Y CB 1.372 39.834 38.460 0.003 0.000 1.352 58 Y HN 0.091 nan 8.280 nan 0.000 0.546 59 L N 2.260 123.607 121.223 0.206 0.000 2.471 59 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 59 L C -0.830 176.117 176.870 0.128 0.000 0.985 59 L CA -0.774 54.162 54.840 0.161 0.000 0.868 59 L CB 1.109 43.202 42.059 0.057 0.000 1.203 59 L HN 0.382 nan 8.230 nan 0.000 0.429 60 R N 2.125 122.697 120.500 0.120 0.000 2.458 60 R HA 0.214 4.554 4.340 -0.000 0.000 0.303 60 R C -0.594 175.670 176.300 -0.060 0.000 1.013 60 R CA -0.150 55.914 56.100 -0.059 0.000 1.026 60 R CB 1.012 31.243 30.300 -0.114 0.000 0.948 60 R HN 0.236 nan 8.270 nan 0.000 0.417 61 V N 6.411 126.229 119.914 -0.159 0.000 2.311 61 V HA 0.158 4.278 4.120 -0.000 0.000 0.275 61 V C -0.456 175.524 176.094 -0.191 0.000 1.022 61 V CA -0.722 61.545 62.300 -0.056 0.000 0.830 61 V CB 0.616 32.417 31.823 -0.038 0.000 1.012 61 V HN 0.530 nan 8.190 nan 0.000 0.452 62 Y N 5.453 125.797 120.300 0.074 0.000 2.624 62 Y HA 0.301 4.851 4.550 -0.000 0.000 0.354 62 Y C 0.340 176.248 175.900 0.014 0.000 1.051 62 Y CA -0.467 57.662 58.100 0.048 0.000 1.377 62 Y CB 0.247 38.734 38.460 0.044 0.000 1.168 62 Y HN 0.403 nan 8.280 nan 0.000 0.525 63 L N 4.431 125.681 121.223 0.045 0.000 2.475 63 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 63 L C -0.009 176.772 176.870 -0.147 0.000 1.198 63 L CA -0.730 54.053 54.840 -0.095 0.000 0.814 63 L CB 0.488 42.456 42.059 -0.152 0.000 1.134 63 L HN 0.588 nan 8.230 nan 0.000 0.478 64 K N -0.033 120.103 120.400 -0.440 0.000 2.546 64 K HA 0.600 4.920 4.320 -0.000 0.000 0.264 64 K C -1.869 174.351 176.600 -0.634 0.000 0.937 64 K CA -0.798 55.289 56.287 -0.334 0.000 0.833 64 K CB 1.711 34.162 32.500 -0.082 0.000 1.378 64 K HN 0.309 nan 8.250 nan 0.000 0.432 65 Y N 0.171 120.520 120.300 0.082 0.000 2.698 65 Y HA 0.568 5.118 4.550 -0.000 0.000 0.332 65 Y C 1.007 176.956 175.900 0.082 0.000 1.119 65 Y CA -0.604 57.548 58.100 0.088 0.000 1.109 65 Y CB 1.345 39.908 38.460 0.172 0.000 1.308 65 Y HN 0.853 nan 8.280 nan 0.000 0.499 66 G N 0.486 109.438 108.800 0.254 0.000 2.516 66 G HA2 0.457 4.417 3.960 -0.000 0.000 0.276 66 G HA3 0.457 4.417 3.960 -0.000 0.000 0.276 66 G C -2.509 172.482 174.900 0.151 0.000 1.390 66 G CA -1.080 44.118 45.100 0.163 0.000 1.050 66 G HN 0.412 nan 8.290 nan 0.000 0.519 67 P HA 0.300 nan 4.420 nan 0.000 0.280 67 P C -0.439 176.891 177.300 0.051 0.000 1.272 67 P CA -0.813 62.330 63.100 0.071 0.000 0.819 67 P CB 1.318 33.050 31.700 0.054 0.000 1.122 68 R N 0.655 121.167 120.500 0.020 0.000 2.756 68 R HA 0.096 4.436 4.340 -0.000 0.000 0.264 68 R C 0.520 176.821 176.300 0.003 0.000 1.026 68 R CA 0.307 56.401 56.100 -0.010 0.000 1.121 68 R CB 0.385 30.671 30.300 -0.024 0.000 0.999 68 R HN 0.455 nan 8.270 nan 0.000 0.449 69 R N 1.373 121.870 120.500 -0.006 0.000 2.944 69 R HA 0.310 4.650 4.340 -0.000 0.000 0.233 69 R C -0.349 175.951 176.300 -0.000 0.000 1.346 69 R CA -1.025 55.079 56.100 0.007 0.000 1.082 69 R CB 0.717 31.027 30.300 0.018 0.000 1.434 69 R HN 0.551 nan 8.270 nan 0.000 0.510 70 Q N -0.252 119.552 119.800 0.007 0.000 2.207 70 Q HA 0.372 4.712 4.340 -0.000 0.000 0.237 70 Q C 0.529 176.531 176.000 0.002 0.000 0.998 70 Q CA -0.153 55.652 55.803 0.003 0.000 0.951 70 Q CB 1.225 29.968 28.738 0.008 0.000 1.213 70 Q HN 0.813 nan 8.270 nan 0.000 0.499 71 G N 1.575 110.376 108.800 0.001 0.000 2.591 71 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.278 71 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.278 71 G C -2.138 172.760 174.900 -0.003 0.000 1.293 71 G CA -0.336 44.764 45.100 0.001 0.000 0.930 71 G HN 0.558 nan 8.290 nan 0.000 0.562 72 P HA 0.349 nan 4.420 nan 0.000 0.272 72 P C -0.118 177.179 177.300 -0.006 0.000 1.223 72 P CA 0.931 64.028 63.100 -0.005 0.000 0.784 72 P CB 0.708 32.407 31.700 -0.001 0.000 0.923 73 D N 2.010 122.401 120.400 -0.015 0.000 3.508 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.232 73 D C -1.583 174.702 176.300 -0.024 0.000 1.131 73 D CA 0.064 54.052 54.000 -0.020 0.000 1.040 73 D CB -0.596 40.204 40.800 -0.000 0.000 0.879 73 D HN 0.309 nan 8.370 nan 0.000 0.407 74 P HA 0.009 nan 4.420 nan 0.000 0.256 74 P C 0.196 177.447 177.300 -0.081 0.000 1.384 74 P CA -0.139 62.932 63.100 -0.048 0.000 0.879 74 P CB 0.128 31.796 31.700 -0.053 0.000 1.403 75 R N 1.547 121.985 120.500 -0.103 0.000 2.538 75 R HA 0.136 4.476 4.340 -0.000 0.000 0.282 75 R C -2.030 174.243 176.300 -0.045 0.000 1.009 75 R CA -1.357 54.631 56.100 -0.188 0.000 1.063 75 R CB -0.601 29.605 30.300 -0.157 0.000 0.945 75 R HN 0.167 nan 8.270 nan 0.000 0.414 76 P HA -0.142 nan 4.420 nan 0.000 0.267 76 P C -0.408 177.024 177.300 0.220 0.000 1.201 76 P CA 0.219 63.393 63.100 0.123 0.000 0.775 76 P CB 0.493 32.311 31.700 0.196 0.000 0.854 77 E N 1.540 121.840 120.200 0.167 0.000 2.374 77 E HA 0.032 4.382 4.350 -0.000 0.000 0.260 77 E C -0.206 176.459 176.600 0.108 0.000 1.101 77 E CA -0.557 55.919 56.400 0.126 0.000 0.907 77 E CB 0.457 30.230 29.700 0.122 0.000 1.014 77 E HN 0.315 nan 8.360 nan 0.000 0.427 78 Q N 1.467 121.218 119.800 -0.083 0.000 2.260 78 Q HA 0.123 4.463 4.340 -0.000 0.000 0.238 78 Q C 0.695 176.537 176.000 -0.263 0.000 0.948 78 Q CA -0.173 55.536 55.803 -0.156 0.000 0.895 78 Q CB 1.872 30.439 28.738 -0.285 0.000 1.218 78 Q HN 0.485 nan 8.270 nan 0.000 0.470 79 V N 0.818 120.669 119.914 -0.106 0.000 2.575 79 V HA 0.047 4.167 4.120 -0.000 0.000 0.242 79 V C 1.042 177.271 176.094 0.225 0.000 1.045 79 V CA 0.803 63.137 62.300 0.057 0.000 1.065 79 V CB 0.238 32.077 31.823 0.027 0.000 0.717 79 V HN 0.587 nan 8.190 nan 0.000 0.467 80 I N 0.709 121.324 120.570 0.074 0.000 2.276 80 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 80 I C 1.131 177.228 176.117 -0.033 0.000 1.109 80 I CA -0.134 61.203 61.300 0.061 0.000 1.229 80 I CB 0.636 38.575 38.000 -0.102 0.000 1.452 80 I HN 0.303 nan 8.210 nan 0.000 0.497 81 H N 2.617 121.708 119.070 0.035 0.000 2.363 81 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 81 H C 0.376 175.569 175.328 -0.226 0.000 1.074 81 H CA 1.168 57.213 56.048 -0.006 0.000 1.354 81 H CB 0.016 29.885 29.762 0.178 0.000 1.397 81 H HN 0.577 nan 8.280 nan 0.000 0.516 82 H N -0.970 117.822 119.070 -0.464 0.000 2.806 82 H HA 0.497 5.053 4.556 -0.000 0.000 0.367 82 H C -1.533 173.401 175.328 -0.657 0.000 1.136 82 H CA -0.994 54.546 56.048 -0.846 0.000 1.178 82 H CB 1.500 29.993 29.762 -2.116 0.000 1.718 82 H HN 0.145 nan 8.280 nan 0.000 0.540 83 I N 5.507 125.559 120.570 -0.863 0.000 2.622 83 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 83 I C -1.970 173.795 176.117 -0.587 0.000 1.202 83 I CA -0.431 60.514 61.300 -0.591 0.000 1.075 83 I CB 0.553 38.308 38.000 -0.410 0.000 1.274 83 I HN 0.656 nan 8.210 nan 0.000 0.450 84 R N 7.491 127.698 120.500 -0.489 0.000 2.621 84 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 84 R C -1.072 175.130 176.300 -0.164 0.000 0.998 84 R CA -0.768 55.136 56.100 -0.326 0.000 0.895 84 R CB 2.408 32.514 30.300 -0.323 0.000 1.195 84 R HN 0.688 nan 8.270 nan 0.000 0.450 85 R N 3.664 124.084 120.500 -0.134 0.000 2.590 85 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 85 R C 0.611 176.878 176.300 -0.056 0.000 1.061 85 R CA 0.350 56.397 56.100 -0.088 0.000 1.081 85 R CB 0.737 30.988 30.300 -0.081 0.000 0.984 85 R HN 0.618 nan 8.270 nan 0.000 0.448 86 I N 0.015 120.562 120.570 -0.039 0.000 3.744 86 I HA -0.031 4.139 4.170 -0.000 0.000 0.240 86 I C 0.803 176.894 176.117 -0.044 0.000 1.096 86 I CA 0.061 61.346 61.300 -0.026 0.000 1.558 86 I CB -0.187 37.809 38.000 -0.007 0.000 1.531 86 I HN 0.434 nan 8.210 nan 0.000 0.459 87 S N 2.161 117.830 115.700 -0.052 0.000 2.537 87 S HA 0.172 4.642 4.470 -0.000 0.000 0.286 87 S C -0.519 174.045 174.600 -0.060 0.000 1.299 87 S CA 0.132 58.279 58.200 -0.089 0.000 1.067 87 S CB -0.188 62.950 63.200 -0.102 0.000 0.864 87 S HN 0.151 nan 8.310 nan 0.000 0.494 88 K N 4.411 124.770 120.400 -0.067 0.000 2.512 88 K HA 0.528 4.848 4.320 -0.000 0.000 0.263 88 K C -2.884 173.691 176.600 -0.041 0.000 0.966 88 K CA -2.305 53.957 56.287 -0.042 0.000 0.851 88 K CB 1.616 34.093 32.500 -0.039 0.000 1.395 88 K HN 0.346 nan 8.250 nan 0.000 0.440 89 P HA -0.072 nan 4.420 nan 0.000 0.269 89 P C 0.584 177.873 177.300 -0.019 0.000 1.215 89 P CA 0.737 63.828 63.100 -0.015 0.000 0.780 89 P CB 0.452 32.148 31.700 -0.005 0.000 0.898 90 G N 1.018 109.810 108.800 -0.013 0.000 2.196 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.268 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.268 90 G C 0.531 175.419 174.900 -0.021 0.000 0.975 90 G CA 0.219 45.311 45.100 -0.012 0.000 0.648 90 G HN 0.715 nan 8.290 nan 0.000 0.538 91 R N -0.636 119.842 120.500 -0.036 0.000 3.021 91 R HA 0.241 4.581 4.340 -0.000 0.000 0.206 91 R C 0.023 176.266 176.300 -0.096 0.000 1.593 91 R CA -0.586 55.483 56.100 -0.052 0.000 1.243 91 R CB 0.054 30.330 30.300 -0.041 0.000 1.573 91 R HN 0.269 nan 8.270 nan 0.000 0.640 92 R N -0.189 120.229 120.500 -0.138 0.000 2.582 92 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 92 R C -0.333 175.714 176.300 -0.423 0.000 1.078 92 R CA 0.006 55.925 56.100 -0.301 0.000 1.127 92 R CB 1.009 31.089 30.300 -0.367 0.000 1.038 92 R HN 0.078 nan 8.270 nan 0.000 0.500 93 V N 4.594 124.175 119.914 -0.554 0.000 2.482 93 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 93 V C -1.331 174.501 176.094 -0.437 0.000 1.026 93 V CA -0.632 61.429 62.300 -0.399 0.000 0.856 93 V CB 1.089 32.809 31.823 -0.171 0.000 1.001 93 V HN 0.639 nan 8.190 nan 0.000 0.424 94 Y N 3.918 124.227 120.300 0.015 0.000 2.393 94 Y HA 0.772 5.322 4.550 -0.000 0.000 0.341 94 Y C 0.123 176.032 175.900 0.014 0.000 0.988 94 Y CA -1.280 56.829 58.100 0.014 0.000 1.078 94 Y CB 2.269 40.734 38.460 0.008 0.000 1.203 94 Y HN 0.508 nan 8.280 nan 0.000 0.453 95 V N -0.418 119.602 119.914 0.176 0.000 2.914 95 V HA 0.985 5.105 4.120 -0.000 0.000 0.314 95 V C 0.056 176.199 176.094 0.081 0.000 1.084 95 V CA -0.922 61.440 62.300 0.103 0.000 0.963 95 V CB 1.466 33.332 31.823 0.072 0.000 1.025 95 V HN 0.878 nan 8.190 nan 0.000 0.432 96 G N 0.239 109.073 108.800 0.056 0.000 2.476 96 G HA2 0.432 4.392 3.960 -0.000 0.000 0.286 96 G HA3 0.432 4.392 3.960 -0.000 0.000 0.286 96 G C 0.677 175.598 174.900 0.034 0.000 1.177 96 G CA -0.014 45.109 45.100 0.038 0.000 0.870 96 G HN 1.277 nan 8.290 nan 0.000 0.528 97 V N 0.472 120.402 119.914 0.027 0.000 2.527 97 V HA -0.163 3.957 4.120 -0.000 0.000 0.255 97 V C 2.243 178.351 176.094 0.024 0.000 1.081 97 V CA 2.273 64.589 62.300 0.026 0.000 1.092 97 V CB -0.396 31.439 31.823 0.020 0.000 0.673 97 V HN 0.767 nan 8.190 nan 0.000 0.470 98 K N -0.648 119.765 120.400 0.022 0.000 2.404 98 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 98 K C 1.134 177.747 176.600 0.020 0.000 1.023 98 K CA 0.385 56.684 56.287 0.018 0.000 1.094 98 K CB 0.248 32.757 32.500 0.015 0.000 0.841 98 K HN 0.548 nan 8.250 nan 0.000 0.523 99 E N 0.709 120.924 120.200 0.026 0.000 2.562 99 E HA 0.165 4.515 4.350 -0.000 0.000 0.214 99 E C -0.225 176.394 176.600 0.032 0.000 0.979 99 E CA -0.200 56.217 56.400 0.028 0.000 1.002 99 E CB 0.576 30.296 29.700 0.034 0.000 1.048 99 E HN 0.183 nan 8.360 nan 0.000 0.488 100 I N 5.064 125.654 120.570 0.034 0.000 2.664 100 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 100 I C -1.769 174.367 176.117 0.032 0.000 1.154 100 I CA -1.388 59.935 61.300 0.038 0.000 1.402 100 I CB 0.046 38.070 38.000 0.039 0.000 1.395 100 I HN -0.132 nan 8.210 nan 0.000 0.545 101 P HA 0.165 nan 4.420 nan 0.000 0.274 101 P C -0.912 176.405 177.300 0.029 0.000 1.231 101 P CA -0.446 62.671 63.100 0.029 0.000 0.790 101 P CB 0.695 32.416 31.700 0.035 0.000 0.951 102 R N 1.317 121.825 120.500 0.013 0.000 2.233 102 R HA 0.355 4.695 4.340 -0.000 0.000 0.334 102 R C -0.414 175.879 176.300 -0.012 0.000 1.037 102 R CA -0.832 55.271 56.100 0.006 0.000 0.920 102 R CB 0.827 31.123 30.300 -0.007 0.000 1.137 102 R HN 0.289 nan 8.270 nan 0.000 0.492 103 V N 5.030 124.951 119.914 0.011 0.000 2.529 103 V HA -0.020 4.100 4.120 -0.000 0.000 0.292 103 V C 0.936 176.956 176.094 -0.123 0.000 1.028 103 V CA -0.168 62.125 62.300 -0.012 0.000 1.074 103 V CB 0.392 32.284 31.823 0.115 0.000 0.958 103 V HN 0.808 nan 8.190 nan 0.000 0.481 104 R N 3.795 124.114 120.500 -0.301 0.000 3.109 104 R HA -0.221 4.119 4.340 -0.000 0.000 0.241 104 R C 0.689 176.862 176.300 -0.211 0.000 0.882 104 R CA 0.391 56.255 56.100 -0.393 0.000 0.604 104 R CB -1.429 28.506 30.300 -0.608 0.000 1.040 104 R HN 0.780 nan 8.270 nan 0.000 0.480 105 R N -0.802 119.612 120.500 -0.144 0.000 3.405 105 R HA -0.267 4.073 4.340 -0.000 0.000 0.258 105 R C 1.349 177.611 176.300 -0.063 0.000 1.030 105 R CA 1.893 57.939 56.100 -0.091 0.000 0.691 105 R CB -1.984 28.260 30.300 -0.094 0.000 1.093 105 R HN 0.977 nan 8.270 nan 0.000 0.448 106 G N -1.584 107.189 108.800 -0.044 0.000 2.284 106 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.261 106 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.261 106 G C 0.894 175.795 174.900 0.003 0.000 0.997 106 G CA 0.319 45.413 45.100 -0.009 0.000 0.621 106 G HN 0.374 nan 8.290 nan 0.000 0.534 107 L N 0.721 121.925 121.223 -0.032 0.000 2.275 107 L HA 0.240 4.580 4.340 -0.000 0.000 0.215 107 L C 1.956 178.872 176.870 0.077 0.000 1.119 107 L CA 1.131 55.965 54.840 -0.009 0.000 0.790 107 L CB -0.821 41.198 42.059 -0.067 0.000 0.919 107 L HN 0.465 nan 8.230 nan 0.000 0.443 108 G N 0.036 108.881 108.800 0.075 0.000 2.705 108 G HA2 0.671 4.631 3.960 -0.000 0.000 0.299 108 G HA3 0.671 4.631 3.960 -0.000 0.000 0.299 108 G C -0.683 174.358 174.900 0.234 0.000 1.315 108 G CA -0.490 44.761 45.100 0.251 0.000 1.045 108 G HN 0.112 nan 8.290 nan 0.000 0.517 109 I N -3.796 116.946 120.570 0.286 0.000 3.343 109 I HA 0.943 5.113 4.170 -0.000 0.000 0.315 109 I C -0.524 175.688 176.117 0.159 0.000 1.153 109 I CA -1.577 59.847 61.300 0.206 0.000 0.952 109 I CB 2.162 40.313 38.000 0.252 0.000 1.287 109 I HN 0.820 nan 8.210 nan 0.000 0.472 110 A N 1.953 124.843 122.820 0.117 0.000 2.539 110 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 110 A C -1.229 176.397 177.584 0.071 0.000 1.073 110 A CA -0.591 51.498 52.037 0.087 0.000 0.700 110 A CB 1.667 20.717 19.000 0.083 0.000 1.296 110 A HN 0.667 nan 8.150 nan 0.000 0.405 111 I N 3.055 123.656 120.570 0.051 0.000 2.420 111 I HA 0.239 4.409 4.170 -0.000 0.000 0.282 111 I C -0.697 175.462 176.117 0.069 0.000 1.019 111 I CA -0.496 60.836 61.300 0.053 0.000 1.130 111 I CB 1.094 39.107 38.000 0.021 0.000 1.262 111 I HN 0.428 nan 8.210 nan 0.000 0.454 112 L N 3.455 124.727 121.223 0.081 0.000 2.469 112 L HA 0.434 4.774 4.340 -0.000 0.000 0.253 112 L C 0.558 177.500 176.870 0.121 0.000 1.143 112 L CA -0.098 54.799 54.840 0.096 0.000 0.804 112 L CB 1.372 43.481 42.059 0.084 0.000 1.214 112 L HN 0.482 nan 8.230 nan 0.000 0.476 113 S N 0.040 115.817 115.700 0.129 0.000 2.746 113 S HA 0.504 4.974 4.470 -0.000 0.000 0.273 113 S C -0.299 174.345 174.600 0.074 0.000 1.172 113 S CA -0.531 57.743 58.200 0.124 0.000 1.116 113 S CB 0.531 63.819 63.200 0.145 0.000 1.057 113 S HN 0.804 nan 8.310 nan 0.000 0.483 114 T N 1.027 115.612 114.554 0.052 0.000 2.937 114 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 114 T C 1.362 176.064 174.700 0.003 0.000 1.012 114 T CA -0.080 62.036 62.100 0.027 0.000 0.997 114 T CB 1.139 70.024 68.868 0.030 0.000 1.136 114 T HN 0.657 nan 8.240 nan 0.000 0.551 115 S N -0.751 114.943 115.700 -0.011 0.000 2.603 115 S HA 0.070 4.540 4.470 -0.000 0.000 0.229 115 S C 1.243 175.839 174.600 -0.008 0.000 0.972 115 S CA 0.105 58.293 58.200 -0.020 0.000 0.935 115 S CB -0.486 62.697 63.200 -0.029 0.000 0.769 115 S HN 0.735 nan 8.310 nan 0.000 0.536 116 K N 1.129 121.532 120.400 0.004 0.000 2.372 116 K HA 0.369 4.689 4.320 -0.000 0.000 0.200 116 K C 0.715 177.327 176.600 0.021 0.000 1.022 116 K CA 0.293 56.587 56.287 0.011 0.000 1.125 116 K CB 0.337 32.846 32.500 0.015 0.000 0.855 116 K HN 0.537 nan 8.250 nan 0.000 0.524 117 G N 0.439 109.252 108.800 0.022 0.000 2.663 117 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 117 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 117 G C -0.665 174.272 174.900 0.063 0.000 1.288 117 G CA -1.000 44.123 45.100 0.038 0.000 0.836 117 G HN -0.064 nan 8.290 nan 0.000 0.584 118 V N 1.189 121.160 119.914 0.095 0.000 2.493 118 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 118 V C 1.023 177.172 176.094 0.090 0.000 1.016 118 V CA 0.733 63.108 62.300 0.125 0.000 1.097 118 V CB -0.044 31.884 31.823 0.175 0.000 0.947 118 V HN 0.686 nan 8.190 nan 0.000 0.479 119 L N 3.873 125.146 121.223 0.083 0.000 2.341 119 L HA 0.673 5.013 4.340 -0.000 0.000 0.254 119 L C 0.228 177.142 176.870 0.072 0.000 1.040 119 L CA -0.861 54.021 54.840 0.070 0.000 0.837 119 L CB 2.499 44.593 42.059 0.059 0.000 1.425 119 L HN 0.617 nan 8.230 nan 0.000 0.414 120 T N -4.063 110.534 114.554 0.071 0.000 2.902 120 T HA 0.129 4.479 4.350 -0.000 0.000 0.280 120 T C 0.819 175.560 174.700 0.068 0.000 0.992 120 T CA -0.280 61.866 62.100 0.078 0.000 1.015 120 T CB 1.072 69.994 68.868 0.089 0.000 1.044 120 T HN 0.768 nan 8.240 nan 0.000 0.520 121 D N 1.433 121.875 120.400 0.070 0.000 2.149 121 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 121 D C 1.795 178.125 176.300 0.050 0.000 1.001 121 D CA 1.353 55.389 54.000 0.059 0.000 0.849 121 D CB -0.231 40.605 40.800 0.059 0.000 0.939 121 D HN 0.631 nan 8.370 nan 0.000 0.449 122 R N 0.725 121.256 120.500 0.051 0.000 2.061 122 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 122 R C 2.609 178.932 176.300 0.038 0.000 1.140 122 R CA 1.359 57.483 56.100 0.041 0.000 0.940 122 R CB -0.304 30.020 30.300 0.040 0.000 0.839 122 R HN 0.393 nan 8.270 nan 0.000 0.429 123 E N 0.883 121.109 120.200 0.044 0.000 2.114 123 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 123 E C 2.048 178.671 176.600 0.038 0.000 1.008 123 E CA 1.458 57.882 56.400 0.040 0.000 0.810 123 E CB -0.223 29.506 29.700 0.047 0.000 0.739 123 E HN 0.370 nan 8.360 nan 0.000 0.456 124 A N 1.591 124.436 122.820 0.042 0.000 1.873 124 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 124 A C 2.159 179.763 177.584 0.032 0.000 1.186 124 A CA 1.434 53.494 52.037 0.039 0.000 0.616 124 A CB -0.490 18.537 19.000 0.046 0.000 0.823 124 A HN 0.069 nan 8.150 nan 0.000 0.442 125 R N -0.255 120.264 120.500 0.032 0.000 2.105 125 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 125 R C 2.286 178.599 176.300 0.022 0.000 1.135 125 R CA 1.945 58.061 56.100 0.026 0.000 0.967 125 R CB -0.209 30.106 30.300 0.025 0.000 0.861 125 R HN 0.622 nan 8.270 nan 0.000 0.442 126 K N 0.165 120.578 120.400 0.023 0.000 1.973 126 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 126 K C 1.650 178.261 176.600 0.018 0.000 1.047 126 K CA 1.078 57.376 56.287 0.019 0.000 0.937 126 K CB -0.038 32.474 32.500 0.021 0.000 0.721 126 K HN 0.118 nan 8.250 nan 0.000 0.440 127 L N 1.268 122.503 121.223 0.020 0.000 2.642 127 L HA -0.023 4.317 4.340 -0.000 0.000 0.236 127 L C 0.872 177.751 176.870 0.015 0.000 1.169 127 L CA 1.587 56.437 54.840 0.017 0.000 0.851 127 L CB -1.683 40.388 42.059 0.020 0.000 0.968 127 L HN 0.689 nan 8.230 nan 0.000 0.453 128 G N 1.099 109.909 108.800 0.017 0.000 2.371 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.299 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.299 128 G C 0.176 175.085 174.900 0.015 0.000 1.014 128 G CA 0.566 45.675 45.100 0.015 0.000 1.097 128 G HN 0.413 nan 8.290 nan 0.000 0.512 129 V N -2.518 117.407 119.914 0.019 0.000 3.078 129 V HA 1.065 5.185 4.120 -0.000 0.000 0.311 129 V C 0.569 176.679 176.094 0.027 0.000 1.138 129 V CA -0.163 62.148 62.300 0.019 0.000 1.007 129 V CB 1.911 33.744 31.823 0.017 0.000 1.045 129 V HN 1.335 nan 8.190 nan 0.000 0.432 130 G N -0.748 108.067 108.800 0.026 0.000 3.013 130 G HA2 0.995 4.955 3.960 -0.000 0.000 0.278 130 G HA3 0.995 4.955 3.960 -0.000 0.000 0.278 130 G C -0.153 174.776 174.900 0.047 0.000 1.353 130 G CA -0.409 44.715 45.100 0.041 0.000 1.043 130 G HN 1.909 nan 8.290 nan 0.000 0.523 131 G N -1.514 107.335 108.800 0.082 0.000 2.336 131 G HA2 0.364 4.324 3.960 -0.000 0.000 0.286 131 G HA3 0.364 4.324 3.960 -0.000 0.000 0.286 131 G C -1.334 173.707 174.900 0.235 0.000 1.269 131 G CA -0.624 44.543 45.100 0.111 0.000 0.873 131 G HN 0.679 nan 8.290 nan 0.000 0.494 132 E N -0.063 120.318 120.200 0.302 0.000 2.324 132 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 132 E C 0.015 176.698 176.600 0.139 0.000 1.028 132 E CA -0.346 56.238 56.400 0.306 0.000 0.890 132 E CB 0.670 30.543 29.700 0.288 0.000 1.004 132 E HN 0.387 nan 8.360 nan 0.000 0.431 133 L N 7.260 128.523 121.223 0.066 0.000 2.404 133 L HA 0.126 4.466 4.340 -0.000 0.000 0.277 133 L C 0.931 177.820 176.870 0.032 0.000 1.184 133 L CA -0.189 54.681 54.840 0.049 0.000 1.013 133 L CB 0.121 42.196 42.059 0.027 0.000 1.318 133 L HN 0.840 nan 8.230 nan 0.000 0.435 134 I N 2.804 123.412 120.570 0.062 0.000 2.127 134 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 134 I C 0.970 177.086 176.117 -0.002 0.000 1.075 134 I CA 1.099 62.430 61.300 0.052 0.000 1.334 134 I CB -0.082 37.972 38.000 0.089 0.000 1.040 134 I HN 0.697 nan 8.210 nan 0.000 0.405 135 C N -1.813 117.483 119.300 -0.008 0.000 3.259 135 C HA 0.567 5.027 4.460 -0.000 0.000 0.344 135 C C -0.829 174.157 174.990 -0.007 0.000 1.401 135 C CA -1.020 57.977 59.018 -0.035 0.000 1.219 135 C CB 1.395 29.081 27.740 -0.091 0.000 1.521 135 C HN 0.415 nan 8.230 nan 0.000 0.455 136 E N 1.053 121.250 120.200 -0.004 0.000 2.224 136 E HA 0.702 5.052 4.350 -0.000 0.000 0.265 136 E C -1.709 174.905 176.600 0.023 0.000 0.878 136 E CA -0.430 56.017 56.400 0.079 0.000 0.759 136 E CB 2.087 31.896 29.700 0.182 0.000 1.164 136 E HN 0.714 nan 8.360 nan 0.000 0.414 137 V N 6.249 126.169 119.914 0.010 0.000 2.604 137 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 137 V C -0.435 175.700 176.094 0.068 0.000 1.043 137 V CA -0.529 61.655 62.300 -0.192 0.000 0.888 137 V CB 1.303 32.797 31.823 -0.548 0.000 0.995 137 V HN 0.770 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.281 121.300 -0.031 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.422 57.345 0.127 0.000 1.226 138 W CB 0.000 29.497 29.460 0.062 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535