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 2xqd_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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 2.589 123.814 121.223 0.003 0.000 3.092 2 L HA -0.222 4.118 4.340 -0.000 0.000 0.617 2 L C 1.211 178.083 176.870 0.003 0.000 1.006 2 L CA 0.874 55.716 54.840 0.004 0.000 1.302 2 L CB -0.274 41.789 42.059 0.006 0.000 1.573 2 L HN 0.829 nan 8.230 nan 0.000 0.771 3 T N -1.096 113.459 114.554 0.002 0.000 2.777 3 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 3 T C 0.682 175.386 174.700 0.005 0.000 1.040 3 T CA 1.281 63.382 62.100 0.002 0.000 1.141 3 T CB 0.158 69.026 68.868 0.000 0.000 0.868 3 T HN 0.638 nan 8.240 nan 0.000 0.444 4 D N 1.605 122.008 120.400 0.006 0.000 2.469 4 D HA 0.324 4.964 4.640 -0.000 0.000 0.251 4 D C -2.270 174.037 176.300 0.012 0.000 1.173 4 D CA -2.257 51.749 54.000 0.011 0.000 0.882 4 D CB 2.222 43.026 40.800 0.006 0.000 1.129 4 D HN -0.069 nan 8.370 nan 0.000 0.549 5 P HA -0.076 nan 4.420 nan 0.000 0.215 5 P C 1.554 178.859 177.300 0.008 0.000 1.157 5 P CA 0.592 63.705 63.100 0.021 0.000 0.868 5 P CB 0.554 32.276 31.700 0.037 0.000 0.788 6 I N -0.154 120.427 120.570 0.019 0.000 2.163 6 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 6 I C 2.400 178.489 176.117 -0.046 0.000 1.081 6 I CA 1.614 62.898 61.300 -0.027 0.000 1.353 6 I CB -1.481 36.511 38.000 -0.013 0.000 1.054 6 I HN -0.147 nan 8.210 nan 0.000 0.407 7 A N 0.025 122.828 122.820 -0.028 0.000 1.892 7 A HA -0.355 3.965 4.320 -0.000 0.000 0.218 7 A C 2.106 179.665 177.584 -0.041 0.000 1.188 7 A CA 2.521 54.535 52.037 -0.039 0.000 0.631 7 A CB -1.160 17.826 19.000 -0.024 0.000 0.822 7 A HN 0.507 nan 8.150 nan 0.000 0.447 8 D N -1.109 119.274 120.400 -0.027 0.000 2.123 8 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 8 D C 1.939 178.218 176.300 -0.036 0.000 0.992 8 D CA 1.806 55.791 54.000 -0.024 0.000 0.833 8 D CB -0.196 40.599 40.800 -0.008 0.000 0.954 8 D HN 0.486 nan 8.370 nan 0.000 0.455 9 M N -0.389 119.184 119.600 -0.045 0.000 2.077 9 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 9 M C 2.007 178.255 176.300 -0.087 0.000 1.070 9 M CA 1.265 56.527 55.300 -0.063 0.000 1.125 9 M CB -0.116 32.434 32.600 -0.082 0.000 1.339 9 M HN 0.115 nan 8.290 nan 0.000 0.409 10 L N -0.445 120.717 121.223 -0.102 0.000 2.043 10 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 10 L C 2.355 179.157 176.870 -0.113 0.000 1.075 10 L CA 1.783 56.547 54.840 -0.125 0.000 0.752 10 L CB -1.257 40.721 42.059 -0.134 0.000 0.891 10 L HN 0.375 nan 8.230 nan 0.000 0.432 11 T N -0.795 113.707 114.554 -0.086 0.000 2.777 11 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 11 T C 2.010 176.668 174.700 -0.070 0.000 1.040 11 T CA 1.017 63.072 62.100 -0.074 0.000 1.141 11 T CB -0.126 68.710 68.868 -0.054 0.000 0.868 11 T HN 0.295 nan 8.240 nan 0.000 0.444 12 R N 0.686 121.148 120.500 -0.063 0.000 2.096 12 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 12 R C 2.382 178.640 176.300 -0.069 0.000 1.139 12 R CA 1.233 57.298 56.100 -0.059 0.000 0.952 12 R CB -0.613 29.656 30.300 -0.052 0.000 0.854 12 R HN 0.345 nan 8.270 nan 0.000 0.436 13 I N 0.768 121.287 120.570 -0.084 0.000 2.163 13 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 13 I C 2.605 178.665 176.117 -0.095 0.000 1.085 13 I CA 1.467 62.712 61.300 -0.093 0.000 1.347 13 I CB -0.969 36.960 38.000 -0.119 0.000 1.044 13 I HN 0.250 nan 8.210 nan 0.000 0.408 14 R N 1.047 121.483 120.500 -0.106 0.000 2.075 14 R HA -0.172 4.168 4.340 -0.000 0.000 0.230 14 R C 2.117 178.365 176.300 -0.086 0.000 1.140 14 R CA 1.790 57.826 56.100 -0.107 0.000 0.928 14 R CB -0.180 30.056 30.300 -0.106 0.000 0.834 14 R HN 0.371 nan 8.270 nan 0.000 0.429 15 N N 0.408 119.064 118.700 -0.073 0.000 2.192 15 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 15 N C 1.471 176.943 175.510 -0.063 0.000 1.013 15 N CA 1.570 54.582 53.050 -0.064 0.000 0.863 15 N CB -0.287 38.169 38.487 -0.052 0.000 0.990 15 N HN 0.342 nan 8.380 nan 0.000 0.430 16 A N 0.518 123.306 122.820 -0.053 0.000 1.874 16 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 16 A C 2.332 179.915 177.584 -0.002 0.000 1.189 16 A CA 1.936 53.956 52.037 -0.029 0.000 0.615 16 A CB -1.129 17.858 19.000 -0.021 0.000 0.830 16 A HN 0.466 nan 8.150 nan 0.000 0.443 17 T N -2.474 112.082 114.554 0.003 0.000 2.897 17 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 17 T C 1.857 176.489 174.700 -0.112 0.000 1.084 17 T CA 1.545 63.693 62.100 0.079 0.000 1.123 17 T CB -0.255 68.585 68.868 -0.047 0.000 0.865 17 T HN 0.261 nan 8.240 nan 0.000 0.496 18 R N 1.378 121.773 120.500 -0.176 0.000 2.115 18 R HA 0.109 4.449 4.340 -0.000 0.000 0.226 18 R C 2.029 178.111 176.300 -0.363 0.000 1.100 18 R CA 0.942 56.875 56.100 -0.278 0.000 0.980 18 R CB -0.546 29.662 30.300 -0.153 0.000 0.875 18 R HN 0.579 nan 8.270 nan 0.000 0.445 19 V N -3.107 116.675 119.914 -0.219 0.000 3.249 19 V HA 0.242 4.362 4.120 -0.000 0.000 0.338 19 V C -0.508 175.557 176.094 -0.049 0.000 1.363 19 V CA -0.754 61.480 62.300 -0.111 0.000 1.205 19 V CB -1.197 30.600 31.823 -0.044 0.000 1.164 19 V HN 0.325 nan 8.190 nan 0.000 0.458 20 Y N -0.585 119.664 120.300 -0.084 0.000 3.054 20 Y HA -0.264 4.286 4.550 -0.000 0.000 0.210 20 Y C 1.119 176.840 175.900 -0.298 0.000 1.212 20 Y CA 1.282 59.161 58.100 -0.368 0.000 1.118 20 Y CB -1.732 36.454 38.460 -0.456 0.000 1.292 20 Y HN 0.626 nan 8.280 nan 0.000 0.533 21 K N 0.718 121.128 120.400 0.017 0.000 2.258 21 K HA 0.077 4.397 4.320 -0.000 0.000 0.264 21 K C 1.301 177.969 176.600 0.113 0.000 1.007 21 K CA 0.278 56.590 56.287 0.041 0.000 0.941 21 K CB 0.795 33.314 32.500 0.031 0.000 0.966 21 K HN 0.381 nan 8.250 nan 0.000 0.480 22 E N 0.948 121.194 120.200 0.077 0.000 2.046 22 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 22 E C -0.403 176.268 176.600 0.119 0.000 0.982 22 E CA 1.161 57.639 56.400 0.129 0.000 0.800 22 E CB 0.257 30.010 29.700 0.089 0.000 0.756 22 E HN 0.617 nan 8.360 nan 0.000 0.449 23 S N -2.345 113.351 115.700 -0.007 0.000 2.625 23 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 23 S C -0.569 173.940 174.600 -0.152 0.000 1.161 23 S CA -0.620 57.477 58.200 -0.172 0.000 0.820 23 S CB 1.929 64.853 63.200 -0.461 0.000 1.137 23 S HN 0.024 nan 8.310 nan 0.000 0.470 24 T N -0.133 114.305 114.554 -0.194 0.000 2.843 24 T HA 0.558 4.908 4.350 -0.000 0.000 0.302 24 T C -2.370 172.229 174.700 -0.169 0.000 1.232 24 T CA -0.579 61.431 62.100 -0.151 0.000 1.009 24 T CB 1.667 70.476 68.868 -0.098 0.000 1.254 24 T HN 0.711 nan 8.240 nan 0.000 0.504 25 D N 1.340 121.637 120.400 -0.172 0.000 2.457 25 D HA 0.567 5.207 4.640 -0.000 0.000 0.240 25 D C -0.774 175.489 176.300 -0.062 0.000 1.041 25 D CA -0.347 53.549 54.000 -0.174 0.000 0.861 25 D CB 2.373 42.913 40.800 -0.433 0.000 1.394 25 D HN 0.514 nan 8.370 nan 0.000 0.473 26 V N -0.916 119.060 119.914 0.104 0.000 2.686 26 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 26 V C -2.994 173.304 176.094 0.340 0.000 1.065 26 V CA -2.463 59.935 62.300 0.165 0.000 0.894 26 V CB 2.293 34.134 31.823 0.031 0.000 1.004 26 V HN 0.186 nan 8.190 nan 0.000 0.424 27 P HA 0.131 nan 4.420 nan 0.000 0.255 27 P C 0.345 177.613 177.300 -0.053 0.000 1.173 27 P CA 1.017 64.069 63.100 -0.082 0.000 0.780 27 P CB 0.190 31.827 31.700 -0.105 0.000 0.758 28 A N 4.012 126.788 122.820 -0.073 0.000 2.565 28 A HA 0.364 4.684 4.320 -0.000 0.000 0.237 28 A C 0.604 178.170 177.584 -0.030 0.000 1.053 28 A CA 0.800 52.827 52.037 -0.017 0.000 0.755 28 A CB -0.317 18.688 19.000 0.009 0.000 0.980 28 A HN 0.520 nan 8.150 nan 0.000 0.506 29 S N 2.384 118.082 115.700 -0.003 0.000 2.605 29 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 29 S C 0.687 175.316 174.600 0.048 0.000 1.166 29 S CA -0.559 57.654 58.200 0.021 0.000 0.975 29 S CB 1.052 64.272 63.200 0.033 0.000 1.111 29 S HN 0.793 nan 8.310 nan 0.000 0.465 30 R N 1.174 121.714 120.500 0.068 0.000 2.190 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.255 30 R C 1.575 177.956 176.300 0.136 0.000 1.143 30 R CA 2.465 58.619 56.100 0.091 0.000 0.965 30 R CB -0.603 29.749 30.300 0.088 0.000 0.889 30 R HN 0.756 nan 8.270 nan 0.000 0.448 31 F N 1.414 121.355 119.950 -0.015 0.000 2.365 31 F HA -0.095 4.432 4.527 0.000 0.000 0.300 31 F C 1.804 177.579 175.800 -0.042 0.000 1.090 31 F CA 1.331 59.320 58.000 -0.020 0.000 1.408 31 F CB 0.025 39.016 39.000 -0.015 0.000 1.060 31 F HN -0.082 nan 8.300 nan 0.000 0.534 32 K N -0.043 120.283 120.400 -0.123 0.000 2.116 32 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 32 K C 2.041 178.464 176.600 -0.295 0.000 1.052 32 K CA 1.213 57.342 56.287 -0.262 0.000 0.952 32 K CB -0.210 32.198 32.500 -0.154 0.000 0.729 32 K HN 0.303 nan 8.250 nan 0.000 0.446 33 E N 1.023 121.099 120.200 -0.206 0.000 2.051 33 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 33 E C 1.880 178.358 176.600 -0.203 0.000 0.991 33 E CA 1.073 57.313 56.400 -0.266 0.000 0.799 33 E CB 0.195 29.893 29.700 -0.003 0.000 0.748 33 E HN 0.254 nan 8.360 nan 0.000 0.449 34 E N 0.582 120.719 120.200 -0.105 0.000 2.049 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 34 E C 2.250 178.767 176.600 -0.139 0.000 1.007 34 E CA 0.974 57.338 56.400 -0.061 0.000 0.809 34 E CB -0.256 29.447 29.700 0.004 0.000 0.749 34 E HN 0.316 nan 8.360 nan 0.000 0.450 35 I N 1.379 121.778 120.570 -0.285 0.000 2.069 35 I HA -0.296 3.874 4.170 -0.000 0.000 0.237 35 I C 2.799 178.797 176.117 -0.199 0.000 1.053 35 I CA 1.245 62.379 61.300 -0.278 0.000 1.311 35 I CB -1.328 36.438 38.000 -0.391 0.000 1.030 35 I HN 0.125 nan 8.210 nan 0.000 0.398 36 L N -0.040 121.013 121.223 -0.283 0.000 1.997 36 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 36 L C 2.845 179.651 176.870 -0.107 0.000 1.074 36 L CA 1.627 56.295 54.840 -0.287 0.000 0.763 36 L CB -0.783 40.870 42.059 -0.676 0.000 0.890 36 L HN 0.271 nan 8.230 nan 0.000 0.434 37 R N 0.403 120.863 120.500 -0.067 0.000 2.154 37 R HA -0.256 4.084 4.340 -0.000 0.000 0.236 37 R C 2.316 178.673 176.300 0.095 0.000 1.121 37 R CA 2.445 58.633 56.100 0.148 0.000 0.915 37 R CB -0.532 29.842 30.300 0.125 0.000 0.856 37 R HN 0.293 nan 8.270 nan 0.000 0.431 38 I N 0.832 121.428 120.570 0.045 0.000 2.113 38 I HA -0.375 3.795 4.170 -0.000 0.000 0.242 38 I C 2.343 178.518 176.117 0.096 0.000 1.064 38 I CA 1.104 62.439 61.300 0.058 0.000 1.320 38 I CB -0.474 37.547 38.000 0.036 0.000 1.028 38 I HN 0.274 nan 8.210 nan 0.000 0.406 39 L N 0.824 122.102 121.223 0.092 0.000 1.991 39 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 39 L C 2.868 179.840 176.870 0.170 0.000 1.079 39 L CA 2.563 57.510 54.840 0.178 0.000 0.778 39 L CB -1.889 40.225 42.059 0.093 0.000 0.893 39 L HN 0.317 nan 8.230 nan 0.000 0.437 40 A N -0.490 122.408 122.820 0.131 0.000 1.851 40 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 40 A C 2.510 180.128 177.584 0.057 0.000 1.195 40 A CA 2.092 54.194 52.037 0.107 0.000 0.622 40 A CB -0.703 18.389 19.000 0.153 0.000 0.831 40 A HN 0.448 nan 8.150 nan 0.000 0.444 41 R N -0.544 119.994 120.500 0.063 0.000 2.117 41 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 41 R C 1.330 177.632 176.300 0.003 0.000 1.143 41 R CA 1.839 57.959 56.100 0.034 0.000 0.968 41 R CB -0.224 30.103 30.300 0.046 0.000 0.863 41 R HN 0.460 nan 8.270 nan 0.000 0.444 42 E N -0.966 119.240 120.200 0.011 0.000 2.489 42 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 42 E C 0.992 177.438 176.600 -0.256 0.000 1.057 42 E CA 0.784 57.144 56.400 -0.067 0.000 0.866 42 E CB 0.727 30.454 29.700 0.045 0.000 0.916 42 E HN 0.685 nan 8.360 nan 0.000 0.500 43 G N 0.782 109.480 108.800 -0.170 0.000 2.175 43 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 43 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 43 G C 0.771 175.522 174.900 -0.250 0.000 0.982 43 G CA 0.262 45.230 45.100 -0.220 0.000 0.641 43 G HN 0.286 nan 8.290 nan 0.000 0.527 44 F N 1.154 121.083 119.950 -0.035 0.000 2.451 44 F HA 0.295 4.822 4.527 -0.000 0.000 0.299 44 F C 1.687 177.433 175.800 -0.090 0.000 1.101 44 F CA 1.343 59.298 58.000 -0.075 0.000 1.436 44 F CB 0.005 38.960 39.000 -0.076 0.000 1.074 44 F HN 0.501 nan 8.300 nan 0.000 0.553 45 I N -4.454 116.175 120.570 0.100 0.000 2.722 45 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 45 I C 0.546 176.706 176.117 0.072 0.000 1.161 45 I CA -1.067 60.276 61.300 0.071 0.000 1.032 45 I CB 2.141 40.200 38.000 0.099 0.000 1.244 45 I HN -0.311 nan 8.210 nan 0.000 0.421 46 K N 2.950 123.397 120.400 0.079 0.000 2.113 46 K HA 0.205 4.525 4.320 -0.000 0.000 0.208 46 K C 0.839 177.480 176.600 0.069 0.000 1.047 46 K CA 1.413 57.737 56.287 0.060 0.000 0.928 46 K CB -0.208 32.332 32.500 0.068 0.000 0.716 46 K HN 1.006 nan 8.250 nan 0.000 0.446 47 G N -0.976 107.920 108.800 0.159 0.000 2.359 47 G HA2 0.205 4.165 3.960 -0.000 0.000 0.293 47 G HA3 0.205 4.165 3.960 -0.000 0.000 0.293 47 G C -1.967 173.166 174.900 0.388 0.000 1.300 47 G CA -0.630 44.585 45.100 0.192 0.000 0.888 47 G HN 0.178 nan 8.290 nan 0.000 0.541 48 Y N -1.089 119.325 120.300 0.190 0.000 2.677 48 Y HA 0.880 5.430 4.550 -0.000 0.000 0.334 48 Y C -0.761 175.261 175.900 0.202 0.000 1.154 48 Y CA -0.600 57.642 58.100 0.237 0.000 1.070 48 Y CB 1.859 40.386 38.460 0.112 0.000 1.294 48 Y HN 0.985 nan 8.280 nan 0.000 0.475 49 E N 1.069 121.420 120.200 0.252 0.000 2.406 49 E HA 0.221 4.571 4.350 -0.000 0.000 0.297 49 E C -1.617 175.104 176.600 0.201 0.000 0.917 49 E CA -1.043 55.399 56.400 0.069 0.000 0.795 49 E CB 1.610 31.375 29.700 0.109 0.000 1.285 49 E HN 0.853 nan 8.360 nan 0.000 0.400 50 R N 3.165 123.770 120.500 0.176 0.000 2.446 50 R HA 0.190 4.530 4.340 -0.000 0.000 0.314 50 R C -0.260 176.120 176.300 0.132 0.000 1.003 50 R CA 0.208 56.418 56.100 0.183 0.000 1.018 50 R CB 0.289 30.681 30.300 0.152 0.000 0.945 50 R HN 0.505 nan 8.270 nan 0.000 0.419 51 V N 0.252 120.255 119.914 0.148 0.000 3.156 51 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 51 V C -0.961 175.219 176.094 0.144 0.000 1.208 51 V CA -1.084 61.290 62.300 0.124 0.000 1.063 51 V CB 2.218 34.108 31.823 0.111 0.000 1.098 51 V HN 0.646 nan 8.190 nan 0.000 0.452 52 D N -0.221 120.253 120.400 0.123 0.000 2.498 52 D HA 0.746 5.386 4.640 -0.000 0.000 0.247 52 D C -1.150 175.242 176.300 0.153 0.000 1.070 52 D CA -0.100 53.982 54.000 0.136 0.000 0.842 52 D CB 2.105 42.955 40.800 0.083 0.000 1.361 52 D HN 0.629 nan 8.370 nan 0.000 0.484 53 V N 2.546 122.598 119.914 0.231 0.000 2.398 53 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 53 V C -0.862 175.333 176.094 0.169 0.000 1.014 53 V CA -0.890 61.526 62.300 0.193 0.000 0.838 53 V CB 1.297 33.248 31.823 0.213 0.000 1.018 53 V HN 0.673 nan 8.190 nan 0.000 0.432 54 D N 3.702 124.159 120.400 0.095 0.000 2.737 54 D HA -0.108 4.532 4.640 -0.000 0.000 0.243 54 D C 1.258 177.590 176.300 0.054 0.000 1.109 54 D CA 1.712 55.753 54.000 0.068 0.000 0.702 54 D CB -1.071 39.772 40.800 0.071 0.000 1.068 54 D HN 1.444 nan 8.370 nan 0.000 0.432 55 G N -0.098 108.731 108.800 0.048 0.000 2.258 55 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.274 55 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.274 55 G C 0.110 175.020 174.900 0.018 0.000 1.021 55 G CA 0.925 46.044 45.100 0.031 0.000 0.798 55 G HN 0.534 nan 8.290 nan 0.000 0.507 56 K N 0.520 120.935 120.400 0.024 0.000 2.482 56 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 56 K C -2.570 173.984 176.600 -0.077 0.000 0.936 56 K CA -2.147 54.114 56.287 -0.042 0.000 0.791 56 K CB 3.036 35.489 32.500 -0.079 0.000 1.213 56 K HN -0.017 nan 8.250 nan 0.000 0.428 57 P HA -0.071 nan 4.420 nan 0.000 0.264 57 P C -1.174 175.974 177.300 -0.254 0.000 1.183 57 P CA 0.588 63.627 63.100 -0.101 0.000 0.763 57 P CB 0.419 32.069 31.700 -0.083 0.000 0.807 58 Y N 0.787 121.104 120.300 0.029 0.000 2.744 58 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 58 Y C -0.220 175.706 175.900 0.043 0.000 1.263 58 Y CA -1.109 57.004 58.100 0.021 0.000 1.065 58 Y CB 1.815 40.281 38.460 0.011 0.000 1.306 58 Y HN 0.086 nan 8.280 nan 0.000 0.459 59 L N 1.843 123.231 121.223 0.275 0.000 2.438 59 L HA 0.529 4.870 4.340 -0.000 0.000 0.270 59 L C -0.917 176.027 176.870 0.123 0.000 0.972 59 L CA -0.640 54.318 54.840 0.197 0.000 0.831 59 L CB 2.249 44.370 42.059 0.104 0.000 1.273 59 L HN 0.457 nan 8.230 nan 0.000 0.405 60 R N 3.131 123.698 120.500 0.112 0.000 2.233 60 R HA 0.488 4.828 4.340 -0.000 0.000 0.334 60 R C -1.217 175.010 176.300 -0.122 0.000 1.037 60 R CA -0.483 55.571 56.100 -0.076 0.000 0.920 60 R CB 0.946 31.157 30.300 -0.149 0.000 1.137 60 R HN 0.412 nan 8.270 nan 0.000 0.492 61 V N 6.026 125.872 119.914 -0.113 0.000 2.455 61 V HA 0.097 4.217 4.120 -0.000 0.000 0.273 61 V C -0.418 175.575 176.094 -0.168 0.000 1.045 61 V CA -0.197 62.082 62.300 -0.035 0.000 0.976 61 V CB 0.465 32.270 31.823 -0.030 0.000 0.993 61 V HN 0.599 nan 8.190 nan 0.000 0.475 62 Y N 5.344 125.691 120.300 0.078 0.000 2.477 62 Y HA 0.346 4.896 4.550 -0.000 0.000 0.349 62 Y C 0.361 176.292 175.900 0.051 0.000 0.977 62 Y CA -0.774 57.367 58.100 0.067 0.000 1.214 62 Y CB 0.547 39.044 38.460 0.063 0.000 1.124 62 Y HN 0.365 nan 8.280 nan 0.000 0.521 63 L N 3.649 124.953 121.223 0.136 0.000 2.472 63 L HA 0.291 4.631 4.340 -0.000 0.000 0.260 63 L C 0.171 177.017 176.870 -0.039 0.000 1.209 63 L CA -0.308 54.543 54.840 0.018 0.000 0.817 63 L CB 0.524 42.595 42.059 0.020 0.000 1.106 63 L HN 0.556 nan 8.230 nan 0.000 0.479 64 K N 0.777 120.944 120.400 -0.388 0.000 2.371 64 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 64 K C -1.811 174.364 176.600 -0.708 0.000 0.934 64 K CA -0.549 55.552 56.287 -0.310 0.000 0.798 64 K CB 1.859 34.286 32.500 -0.121 0.000 1.204 64 K HN 0.349 nan 8.250 nan 0.000 0.427 65 Y N -0.448 119.895 120.300 0.073 0.000 2.553 65 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 65 Y C 0.721 176.655 175.900 0.057 0.000 1.019 65 Y CA -0.931 57.221 58.100 0.087 0.000 1.032 65 Y CB 1.651 40.201 38.460 0.151 0.000 1.284 65 Y HN 0.721 nan 8.280 nan 0.000 0.466 66 G N 1.390 110.311 108.800 0.202 0.000 2.611 66 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 66 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 66 G C -2.402 172.561 174.900 0.106 0.000 1.305 66 G CA -1.065 44.110 45.100 0.125 0.000 1.010 66 G HN 0.432 nan 8.290 nan 0.000 0.509 67 P HA 0.222 nan 4.420 nan 0.000 0.275 67 P C 0.033 177.339 177.300 0.010 0.000 1.266 67 P CA -0.651 62.469 63.100 0.034 0.000 0.793 67 P CB 0.940 32.656 31.700 0.027 0.000 1.074 68 R N 0.026 120.515 120.500 -0.018 0.000 2.893 68 R HA 0.173 4.513 4.340 -0.000 0.000 0.279 68 R C 0.412 176.700 176.300 -0.020 0.000 1.076 68 R CA 0.231 56.304 56.100 -0.045 0.000 1.203 68 R CB 0.370 30.640 30.300 -0.051 0.000 1.137 68 R HN 0.472 nan 8.270 nan 0.000 0.541 69 R N 0.695 121.180 120.500 -0.026 0.000 2.837 69 R HA 0.275 4.615 4.340 -0.000 0.000 0.271 69 R C -0.850 175.445 176.300 -0.009 0.000 0.993 69 R CA -1.130 54.966 56.100 -0.006 0.000 0.931 69 R CB 1.564 31.867 30.300 0.006 0.000 1.206 69 R HN 0.501 nan 8.270 nan 0.000 0.474 70 Q N 0.450 120.250 119.800 -0.001 0.000 2.256 70 Q HA 0.499 4.839 4.340 -0.000 0.000 0.232 70 Q C 0.696 176.696 176.000 0.000 0.000 0.965 70 Q CA 0.247 56.049 55.803 -0.002 0.000 0.908 70 Q CB 1.565 30.303 28.738 0.001 0.000 1.209 70 Q HN 0.877 nan 8.270 nan 0.000 0.489 71 G N 1.107 109.906 108.800 -0.001 0.000 2.627 71 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 71 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 71 G C -2.639 172.261 174.900 -0.001 0.000 1.331 71 G CA -0.899 44.201 45.100 0.001 0.000 0.891 71 G HN 0.504 nan 8.290 nan 0.000 0.539 72 P HA 0.443 nan 4.420 nan 0.000 0.274 72 P C -0.060 177.241 177.300 0.003 0.000 1.256 72 P CA 0.698 63.799 63.100 0.002 0.000 0.795 72 P CB 0.368 32.071 31.700 0.006 0.000 1.038 73 D N 0.346 120.747 120.400 0.003 0.000 3.003 73 D HA -0.118 4.522 4.640 -0.000 0.000 0.223 73 D C -1.442 174.853 176.300 -0.008 0.000 1.204 73 D CA 0.110 54.113 54.000 0.005 0.000 0.828 73 D CB -0.487 40.327 40.800 0.023 0.000 0.918 73 D HN 0.264 nan 8.370 nan 0.000 0.401 74 P HA -0.024 nan 4.420 nan 0.000 0.256 74 P C 0.205 177.451 177.300 -0.089 0.000 1.335 74 P CA 0.047 63.120 63.100 -0.045 0.000 0.808 74 P CB 0.132 31.804 31.700 -0.047 0.000 1.305 75 R N 1.969 122.408 120.500 -0.103 0.000 2.594 75 R HA 0.215 4.555 4.340 -0.000 0.000 0.272 75 R C -1.842 174.371 176.300 -0.146 0.000 1.074 75 R CA -1.504 54.451 56.100 -0.243 0.000 1.105 75 R CB -0.196 29.977 30.300 -0.212 0.000 1.008 75 R HN 0.202 nan 8.270 nan 0.000 0.472 76 P HA -0.016 nan 4.420 nan 0.000 0.274 76 P C -0.869 176.559 177.300 0.213 0.000 1.246 76 P CA -0.174 62.922 63.100 -0.007 0.000 0.795 76 P CB 0.663 32.343 31.700 -0.033 0.000 1.006 77 E N 0.514 120.845 120.200 0.218 0.000 2.349 77 E HA 0.059 4.409 4.350 -0.000 0.000 0.265 77 E C -0.093 176.673 176.600 0.278 0.000 1.064 77 E CA -0.520 56.037 56.400 0.262 0.000 0.886 77 E CB 0.513 30.355 29.700 0.237 0.000 1.036 77 E HN 0.294 nan 8.360 nan 0.000 0.413 78 Q N 1.832 121.757 119.800 0.208 0.000 2.299 78 Q HA 0.095 4.435 4.340 -0.000 0.000 0.246 78 Q C 0.778 176.607 176.000 -0.285 0.000 0.935 78 Q CA -0.113 55.698 55.803 0.013 0.000 0.887 78 Q CB 1.763 30.473 28.738 -0.046 0.000 1.223 78 Q HN 0.466 nan 8.270 nan 0.000 0.439 79 V N 1.548 121.304 119.914 -0.265 0.000 2.649 79 V HA -0.028 4.091 4.120 -0.000 0.000 0.248 79 V C 1.095 177.081 176.094 -0.181 0.000 1.054 79 V CA 1.003 63.168 62.300 -0.225 0.000 1.073 79 V CB 0.090 31.834 31.823 -0.131 0.000 0.699 79 V HN 0.592 nan 8.190 nan 0.000 0.463 80 I N 0.387 120.841 120.570 -0.194 0.000 2.276 80 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 80 I C 1.142 177.088 176.117 -0.284 0.000 1.109 80 I CA -0.049 61.129 61.300 -0.203 0.000 1.229 80 I CB 0.544 38.406 38.000 -0.229 0.000 1.452 80 I HN 0.299 nan 8.210 nan 0.000 0.497 81 H N 2.460 121.424 119.070 -0.177 0.000 2.403 81 H HA -0.014 4.542 4.556 0.000 0.000 0.298 81 H C 0.255 175.304 175.328 -0.465 0.000 1.059 81 H CA 0.918 56.780 56.048 -0.310 0.000 1.363 81 H CB 0.192 29.714 29.762 -0.399 0.000 1.410 81 H HN 0.517 nan 8.280 nan 0.000 0.528 82 H N -0.502 118.168 119.070 -0.667 0.000 2.934 82 H HA 0.396 4.952 4.556 0.000 0.000 0.340 82 H C -1.843 173.210 175.328 -0.459 0.000 1.008 82 H CA -1.354 54.282 56.048 -0.687 0.000 1.317 82 H CB 0.861 29.873 29.762 -1.250 0.000 1.670 82 H HN 0.115 nan 8.280 nan 0.000 0.516 83 I N 4.853 125.018 120.570 -0.674 0.000 2.478 83 I HA 0.540 4.710 4.170 -0.000 0.000 0.287 83 I C -1.466 174.334 176.117 -0.529 0.000 1.042 83 I CA -0.317 60.639 61.300 -0.574 0.000 1.067 83 I CB 1.007 38.781 38.000 -0.377 0.000 1.233 83 I HN 0.742 nan 8.210 nan 0.000 0.431 84 R N 5.580 125.795 120.500 -0.476 0.000 2.564 84 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 84 R C -1.114 175.104 176.300 -0.136 0.000 1.031 84 R CA -0.916 55.032 56.100 -0.253 0.000 0.904 84 R CB 1.339 31.540 30.300 -0.165 0.000 1.199 84 R HN 0.686 nan 8.270 nan 0.000 0.443 85 R N 4.007 124.455 120.500 -0.087 0.000 2.489 85 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 85 R C 0.560 176.839 176.300 -0.035 0.000 1.053 85 R CA 0.224 56.289 56.100 -0.058 0.000 1.036 85 R CB 0.496 30.770 30.300 -0.044 0.000 0.966 85 R HN 0.685 nan 8.270 nan 0.000 0.432 86 I N 0.941 121.492 120.570 -0.031 0.000 3.790 86 I HA 0.062 4.232 4.170 -0.000 0.000 0.305 86 I C 0.285 176.378 176.117 -0.041 0.000 1.253 86 I CA 0.462 61.748 61.300 -0.023 0.000 1.355 86 I CB 0.334 38.324 38.000 -0.016 0.000 1.137 86 I HN 0.465 nan 8.210 nan 0.000 0.435 87 S N 2.058 117.729 115.700 -0.049 0.000 2.733 87 S HA 0.435 4.905 4.470 -0.000 0.000 0.307 87 S C -0.478 174.090 174.600 -0.054 0.000 1.127 87 S CA -0.564 57.588 58.200 -0.080 0.000 1.097 87 S CB 0.597 63.720 63.200 -0.128 0.000 1.003 87 S HN 0.067 nan 8.310 nan 0.000 0.477 88 K N 4.543 124.913 120.400 -0.049 0.000 2.123 88 K HA 0.455 4.775 4.320 -0.000 0.000 0.248 88 K C -1.674 174.907 176.600 -0.031 0.000 0.969 88 K CA -2.450 53.820 56.287 -0.029 0.000 0.882 88 K CB 0.845 33.331 32.500 -0.022 0.000 1.080 88 K HN 0.288 nan 8.250 nan 0.000 0.441 89 P HA -0.194 nan 4.420 nan 0.000 0.218 89 P C 1.039 178.332 177.300 -0.012 0.000 1.146 89 P CA 1.380 64.473 63.100 -0.011 0.000 0.813 89 P CB 0.064 31.762 31.700 -0.003 0.000 0.778 90 G N -0.655 108.137 108.800 -0.014 0.000 2.509 90 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 90 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 90 G C 1.017 175.907 174.900 -0.015 0.000 1.124 90 G CA -0.013 45.080 45.100 -0.011 0.000 0.776 90 G HN 0.269 nan 8.290 nan 0.000 0.547 91 R N -0.011 120.471 120.500 -0.030 0.000 3.009 91 R HA 0.123 4.463 4.340 -0.000 0.000 0.278 91 R C -0.594 175.652 176.300 -0.089 0.000 1.515 91 R CA -0.667 55.408 56.100 -0.042 0.000 1.055 91 R CB 0.538 30.818 30.300 -0.033 0.000 1.345 91 R HN 0.020 nan 8.270 nan 0.000 0.421 92 R N 1.173 121.598 120.500 -0.125 0.000 2.801 92 R HA 0.360 4.700 4.340 -0.000 0.000 0.273 92 R C -0.093 175.964 176.300 -0.406 0.000 1.080 92 R CA -0.472 55.455 56.100 -0.289 0.000 1.197 92 R CB 0.428 30.504 30.300 -0.374 0.000 1.109 92 R HN 0.262 nan 8.270 nan 0.000 0.535 93 V N 1.918 121.466 119.914 -0.611 0.000 2.577 93 V HA 0.316 4.436 4.120 -0.000 0.000 0.294 93 V C -1.360 174.426 176.094 -0.514 0.000 1.052 93 V CA -0.766 61.271 62.300 -0.440 0.000 0.891 93 V CB 1.092 32.802 31.823 -0.188 0.000 1.017 93 V HN 0.585 nan 8.190 nan 0.000 0.436 94 Y N 3.595 123.902 120.300 0.012 0.000 2.468 94 Y HA 0.858 5.408 4.550 0.000 0.000 0.342 94 Y C 0.064 175.971 175.900 0.012 0.000 1.021 94 Y CA -1.344 56.764 58.100 0.012 0.000 1.079 94 Y CB 2.321 40.785 38.460 0.007 0.000 1.226 94 Y HN 0.494 nan 8.280 nan 0.000 0.460 95 V N -0.942 119.073 119.914 0.168 0.000 2.925 95 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 95 V C 0.043 176.186 176.094 0.081 0.000 1.104 95 V CA -1.050 61.309 62.300 0.098 0.000 0.954 95 V CB 1.332 33.192 31.823 0.062 0.000 1.022 95 V HN 0.966 nan 8.190 nan 0.000 0.427 96 G N 0.432 109.267 108.800 0.057 0.000 2.572 96 G HA2 0.403 4.363 3.960 -0.000 0.000 0.261 96 G HA3 0.403 4.363 3.960 -0.000 0.000 0.261 96 G C 0.827 175.748 174.900 0.036 0.000 1.197 96 G CA 0.142 45.266 45.100 0.041 0.000 0.870 96 G HN 1.323 nan 8.290 nan 0.000 0.548 97 V N 1.048 120.980 119.914 0.030 0.000 2.380 97 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 97 V C 2.874 178.982 176.094 0.024 0.000 1.063 97 V CA 2.937 65.253 62.300 0.027 0.000 1.055 97 V CB -0.516 31.320 31.823 0.022 0.000 0.657 97 V HN 0.934 nan 8.190 nan 0.000 0.455 98 K N -0.124 120.288 120.400 0.021 0.000 2.442 98 K HA -0.149 4.171 4.320 -0.000 0.000 0.198 98 K C 1.177 177.788 176.600 0.019 0.000 1.044 98 K CA 2.054 58.351 56.287 0.018 0.000 0.948 98 K CB -0.248 32.261 32.500 0.015 0.000 0.762 98 K HN 0.643 nan 8.250 nan 0.000 0.472 99 E N 0.815 121.029 120.200 0.024 0.000 2.693 99 E HA 0.231 4.581 4.350 -0.000 0.000 0.214 99 E C -0.566 176.049 176.600 0.026 0.000 0.990 99 E CA -0.397 56.017 56.400 0.024 0.000 1.047 99 E CB 0.440 30.157 29.700 0.027 0.000 1.039 99 E HN 0.211 nan 8.360 nan 0.000 0.475 100 I N 3.368 123.954 120.570 0.027 0.000 2.668 100 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 100 I C -2.005 174.126 176.117 0.023 0.000 1.168 100 I CA -1.552 59.765 61.300 0.029 0.000 1.424 100 I CB 0.035 38.053 38.000 0.030 0.000 1.377 100 I HN -0.178 nan 8.210 nan 0.000 0.560 101 P HA 0.112 nan 4.420 nan 0.000 0.271 101 P C -0.869 176.439 177.300 0.014 0.000 1.233 101 P CA -0.281 62.829 63.100 0.016 0.000 0.789 101 P CB 0.524 32.236 31.700 0.021 0.000 0.951 102 R N 0.682 121.183 120.500 0.002 0.000 2.587 102 R HA 0.285 4.625 4.340 -0.000 0.000 0.283 102 R C -1.067 175.219 176.300 -0.023 0.000 1.472 102 R CA -0.618 55.479 56.100 -0.005 0.000 1.578 102 R CB -0.587 29.706 30.300 -0.011 0.000 1.130 102 R HN 0.144 nan 8.270 nan 0.000 0.602 103 V N 2.971 122.880 119.914 -0.008 0.000 2.539 103 V HA -0.084 4.036 4.120 -0.000 0.000 0.300 103 V C 0.935 176.970 176.094 -0.098 0.000 1.019 103 V CA 0.022 62.302 62.300 -0.033 0.000 1.160 103 V CB 0.003 31.851 31.823 0.041 0.000 0.901 103 V HN 0.681 nan 8.190 nan 0.000 0.481 104 R N 3.049 123.404 120.500 -0.242 0.000 3.416 104 R HA -0.209 4.131 4.340 -0.000 0.000 0.263 104 R C 0.964 177.160 176.300 -0.173 0.000 1.053 104 R CA 0.838 56.738 56.100 -0.333 0.000 0.705 104 R CB -1.853 28.195 30.300 -0.420 0.000 1.124 104 R HN 0.900 nan 8.270 nan 0.000 0.444 105 R N -1.237 119.188 120.500 -0.124 0.000 3.358 105 R HA -0.282 4.058 4.340 -0.000 0.000 0.248 105 R C 1.127 177.397 176.300 -0.049 0.000 0.981 105 R CA 2.426 58.481 56.100 -0.075 0.000 0.662 105 R CB -1.648 28.605 30.300 -0.079 0.000 1.037 105 R HN 1.157 nan 8.270 nan 0.000 0.460 106 G N -1.589 107.190 108.800 -0.035 0.000 2.659 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.202 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.202 106 G C 0.762 175.674 174.900 0.020 0.000 1.186 106 G CA -0.034 45.063 45.100 -0.004 0.000 0.783 106 G HN 0.288 nan 8.290 nan 0.000 0.521 107 L N 2.377 123.607 121.223 0.013 0.000 2.642 107 L HA 0.266 4.606 4.340 -0.000 0.000 0.236 107 L C 2.113 179.073 176.870 0.149 0.000 1.169 107 L CA 0.851 55.732 54.840 0.067 0.000 0.851 107 L CB -0.895 41.200 42.059 0.061 0.000 0.968 107 L HN 0.529 nan 8.230 nan 0.000 0.453 108 G N -0.038 108.826 108.800 0.107 0.000 2.882 108 G HA2 0.607 4.567 3.960 -0.000 0.000 0.164 108 G HA3 0.607 4.567 3.960 -0.000 0.000 0.164 108 G C -0.477 174.562 174.900 0.230 0.000 1.429 108 G CA -0.222 44.998 45.100 0.200 0.000 1.059 108 G HN 0.070 nan 8.290 nan 0.000 0.581 109 I N -2.633 118.049 120.570 0.187 0.000 2.521 109 I HA 0.467 4.637 4.170 -0.000 0.000 0.303 109 I C -2.067 174.113 176.117 0.105 0.000 1.920 109 I CA -0.724 60.674 61.300 0.163 0.000 0.977 109 I CB 0.865 39.030 38.000 0.275 0.000 1.596 109 I HN 1.007 nan 8.210 nan 0.000 0.568 110 A N 8.424 131.288 122.820 0.073 0.000 2.605 110 A HA 0.644 4.964 4.320 -0.000 0.000 0.293 110 A C -0.558 177.046 177.584 0.034 0.000 1.216 110 A CA -0.461 51.601 52.037 0.042 0.000 0.742 110 A CB 0.504 19.529 19.000 0.041 0.000 1.170 110 A HN 0.620 nan 8.150 nan 0.000 0.443 111 I N 2.410 122.989 120.570 0.014 0.000 2.872 111 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 111 I C 0.128 176.262 176.117 0.028 0.000 1.216 111 I CA 0.564 61.872 61.300 0.012 0.000 1.424 111 I CB 0.619 38.600 38.000 -0.031 0.000 1.351 111 I HN 0.712 nan 8.210 nan 0.000 0.592 112 L N 2.145 123.401 121.223 0.054 0.000 2.672 112 L HA 0.437 4.777 4.340 -0.000 0.000 0.256 112 L C -0.754 176.189 176.870 0.122 0.000 0.946 112 L CA -0.767 54.124 54.840 0.085 0.000 0.889 112 L CB 1.803 43.905 42.059 0.072 0.000 1.441 112 L HN 0.438 nan 8.230 nan 0.000 0.418 113 S N 1.387 117.188 115.700 0.168 0.000 2.474 113 S HA 0.719 5.189 4.470 -0.000 0.000 0.276 113 S C 0.030 174.699 174.600 0.113 0.000 1.227 113 S CA 0.488 58.793 58.200 0.175 0.000 1.050 113 S CB 0.169 63.485 63.200 0.193 0.000 0.939 113 S HN 0.931 nan 8.310 nan 0.000 0.490 114 T N 1.882 116.489 114.554 0.089 0.000 2.926 114 T HA 0.437 4.787 4.350 -0.000 0.000 0.289 114 T C 1.023 175.747 174.700 0.041 0.000 1.054 114 T CA -0.819 61.318 62.100 0.061 0.000 1.015 114 T CB 1.109 70.010 68.868 0.055 0.000 1.167 114 T HN 0.359 nan 8.240 nan 0.000 0.526 115 S N -0.106 115.608 115.700 0.024 0.000 2.537 115 S HA 0.001 4.471 4.470 -0.000 0.000 0.240 115 S C 1.023 175.635 174.600 0.019 0.000 0.981 115 S CA 0.604 58.810 58.200 0.011 0.000 0.948 115 S CB -0.361 62.840 63.200 0.001 0.000 0.759 115 S HN 0.623 nan 8.310 nan 0.000 0.531 116 K N 1.406 121.823 120.400 0.029 0.000 2.699 116 K HA 0.399 4.719 4.320 -0.000 0.000 0.210 116 K C 0.652 177.278 176.600 0.043 0.000 1.076 116 K CA -0.056 56.250 56.287 0.031 0.000 1.109 116 K CB 0.586 33.103 32.500 0.029 0.000 0.862 116 K HN 0.318 nan 8.250 nan 0.000 0.470 117 G N 0.375 109.207 108.800 0.053 0.000 2.757 117 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.638 117 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.638 117 G C -0.522 174.436 174.900 0.096 0.000 1.344 117 G CA -1.020 44.125 45.100 0.075 0.000 0.855 117 G HN 0.002 nan 8.290 nan 0.000 0.537 118 V N 0.987 120.974 119.914 0.123 0.000 2.508 118 V HA 0.568 4.688 4.120 -0.000 0.000 0.281 118 V C 0.957 177.097 176.094 0.077 0.000 1.041 118 V CA 0.254 62.630 62.300 0.126 0.000 1.016 118 V CB 0.468 32.366 31.823 0.124 0.000 0.984 118 V HN 0.700 nan 8.190 nan 0.000 0.478 119 L N 3.719 124.984 121.223 0.070 0.000 2.327 119 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 119 L C 0.463 177.364 176.870 0.052 0.000 1.024 119 L CA -0.793 54.081 54.840 0.056 0.000 0.825 119 L CB 2.387 44.478 42.059 0.053 0.000 1.386 119 L HN 0.677 nan 8.230 nan 0.000 0.417 120 T N -3.970 110.615 114.554 0.051 0.000 2.788 120 T HA 0.109 4.459 4.350 -0.000 0.000 0.280 120 T C 0.759 175.491 174.700 0.052 0.000 0.984 120 T CA -0.133 62.001 62.100 0.056 0.000 0.972 120 T CB 0.853 69.760 68.868 0.066 0.000 1.039 120 T HN 0.758 nan 8.240 nan 0.000 0.530 121 D N 0.651 121.083 120.400 0.054 0.000 2.084 121 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 121 D C 1.998 178.322 176.300 0.040 0.000 0.990 121 D CA 1.182 55.209 54.000 0.046 0.000 0.826 121 D CB -0.445 40.382 40.800 0.045 0.000 0.971 121 D HN 0.606 nan 8.370 nan 0.000 0.453 122 R N 0.747 121.272 120.500 0.041 0.000 2.080 122 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 122 R C 2.564 178.883 176.300 0.032 0.000 1.137 122 R CA 1.716 57.837 56.100 0.034 0.000 0.943 122 R CB -0.286 30.034 30.300 0.033 0.000 0.846 122 R HN 0.430 nan 8.270 nan 0.000 0.431 123 E N 0.402 120.623 120.200 0.035 0.000 2.070 123 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 123 E C 2.066 178.685 176.600 0.032 0.000 1.004 123 E CA 1.410 57.830 56.400 0.033 0.000 0.805 123 E CB -0.204 29.518 29.700 0.037 0.000 0.744 123 E HN 0.389 nan 8.360 nan 0.000 0.451 124 A N 1.521 124.362 122.820 0.036 0.000 1.930 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 124 A C 2.131 179.732 177.584 0.030 0.000 1.175 124 A CA 1.461 53.519 52.037 0.035 0.000 0.627 124 A CB -0.465 18.559 19.000 0.041 0.000 0.815 124 A HN 0.095 nan 8.150 nan 0.000 0.443 125 R N -0.124 120.393 120.500 0.028 0.000 2.120 125 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 125 R C 2.189 178.501 176.300 0.020 0.000 1.123 125 R CA 1.789 57.903 56.100 0.024 0.000 0.975 125 R CB -0.168 30.146 30.300 0.023 0.000 0.866 125 R HN 0.560 nan 8.270 nan 0.000 0.446 126 K N -0.078 120.334 120.400 0.021 0.000 2.128 126 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 126 K C 1.757 178.368 176.600 0.018 0.000 1.050 126 K CA 0.366 56.664 56.287 0.018 0.000 0.966 126 K CB 0.136 32.647 32.500 0.019 0.000 0.759 126 K HN 0.168 nan 8.250 nan 0.000 0.454 127 L N 1.184 122.419 121.223 0.021 0.000 2.456 127 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 127 L C 1.120 178.001 176.870 0.018 0.000 1.148 127 L CA 2.032 56.884 54.840 0.020 0.000 0.825 127 L CB -0.971 41.102 42.059 0.024 0.000 0.937 127 L HN 0.687 nan 8.230 nan 0.000 0.450 128 G N -0.255 108.556 108.800 0.018 0.000 2.162 128 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 128 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 128 G C 0.368 175.278 174.900 0.017 0.000 0.976 128 G CA 0.562 45.672 45.100 0.016 0.000 0.655 128 G HN 0.432 nan 8.290 nan 0.000 0.533 129 V N -2.418 117.509 119.914 0.021 0.000 3.103 129 V HA 1.069 5.189 4.120 -0.000 0.000 0.318 129 V C 0.770 176.882 176.094 0.030 0.000 1.114 129 V CA 0.138 62.452 62.300 0.023 0.000 1.020 129 V CB 1.739 33.576 31.823 0.023 0.000 1.085 129 V HN 1.187 nan 8.190 nan 0.000 0.446 130 G N -0.885 107.935 108.800 0.033 0.000 2.990 130 G HA2 0.940 4.900 3.960 -0.000 0.000 0.208 130 G HA3 0.940 4.900 3.960 -0.000 0.000 0.208 130 G C -0.005 174.931 174.900 0.059 0.000 1.334 130 G CA -0.397 44.731 45.100 0.046 0.000 1.024 130 G HN 1.938 nan 8.290 nan 0.000 0.574 131 G N -1.521 107.332 108.800 0.088 0.000 2.368 131 G HA2 0.329 4.289 3.960 -0.000 0.000 0.269 131 G HA3 0.329 4.289 3.960 -0.000 0.000 0.269 131 G C -1.409 173.617 174.900 0.210 0.000 1.291 131 G CA -0.320 44.854 45.100 0.124 0.000 0.903 131 G HN 0.675 nan 8.290 nan 0.000 0.483 132 E N -0.138 120.204 120.200 0.235 0.000 2.194 132 E HA 0.444 4.794 4.350 -0.000 0.000 0.284 132 E C -0.585 176.067 176.600 0.087 0.000 1.035 132 E CA -0.689 55.833 56.400 0.204 0.000 0.836 132 E CB 0.982 30.811 29.700 0.216 0.000 1.070 132 E HN 0.356 nan 8.360 nan 0.000 0.401 133 L N 7.327 128.560 121.223 0.017 0.000 2.433 133 L HA 0.036 4.376 4.340 -0.000 0.000 0.284 133 L C 0.702 177.576 176.870 0.006 0.000 1.120 133 L CA 0.208 55.057 54.840 0.015 0.000 0.879 133 L CB 0.353 42.410 42.059 -0.004 0.000 1.232 133 L HN 0.774 nan 8.230 nan 0.000 0.454 134 I N 3.154 123.746 120.570 0.036 0.000 2.286 134 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 134 I C 0.938 177.046 176.117 -0.016 0.000 1.104 134 I CA 0.913 62.233 61.300 0.033 0.000 1.397 134 I CB -0.957 37.078 38.000 0.058 0.000 1.072 134 I HN 0.775 nan 8.210 nan 0.000 0.417 135 C N -0.393 118.890 119.300 -0.029 0.000 3.176 135 C HA 0.544 5.004 4.460 -0.000 0.000 0.343 135 C C -1.011 173.947 174.990 -0.052 0.000 1.332 135 C CA -1.147 57.836 59.018 -0.059 0.000 1.200 135 C CB 1.077 28.754 27.740 -0.105 0.000 1.440 135 C HN 0.514 nan 8.230 nan 0.000 0.458 136 E N 1.109 121.269 120.200 -0.066 0.000 2.227 136 E HA 0.859 5.209 4.350 -0.000 0.000 0.268 136 E C -1.262 175.273 176.600 -0.108 0.000 0.907 136 E CA -0.854 55.535 56.400 -0.019 0.000 0.786 136 E CB 2.240 31.990 29.700 0.084 0.000 1.191 136 E HN 0.798 nan 8.360 nan 0.000 0.411 137 V N 2.342 122.222 119.914 -0.055 0.000 2.808 137 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 137 V C -0.837 175.282 176.094 0.042 0.000 1.099 137 V CA -0.705 61.444 62.300 -0.251 0.000 0.920 137 V CB 1.283 32.716 31.823 -0.650 0.000 1.014 137 V HN 0.911 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.192 121.300 -0.179 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.442 57.345 0.161 0.000 1.226 138 W CB 0.000 29.584 29.460 0.208 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535