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 1zs6_1_B DATA FIRST_RESID 18 DATA SEQUENCE TGAHERTFLA VKPDGVQRRL VGEIVRRFER KGFKLVALKL VQASEELLRE DATA SEQUENCE HYAELRERPF YGRLVKYMAS GPVVAMVWQG LDVVRTSRAL IGATNPADAP DATA SEQUENCE PGTIRGDFCI EVGKNLIHGS DSVESARREI ALWFRADELL CWEDSAGHWL DATA SEQUENCE YE 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.754 174.700 0.089 0.000 1.109 18 T CA 0.000 62.129 62.100 0.048 0.000 1.349 18 T CB 0.000 68.898 68.868 0.049 0.000 0.612 19 G N 2.237 111.076 108.800 0.065 0.000 2.611 19 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.301 19 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.301 19 G C 1.204 176.115 174.900 0.019 0.000 1.233 19 G CA 1.162 46.294 45.100 0.053 0.000 0.993 19 G HN 1.588 nan 8.290 nan 0.000 0.553 20 A N -0.899 121.856 122.820 -0.108 0.000 2.239 20 A HA 0.312 4.631 4.320 -0.000 0.000 0.209 20 A C 1.633 178.986 177.584 -0.384 0.000 1.171 20 A CA 2.051 53.886 52.037 -0.337 0.000 0.768 20 A CB -0.434 18.056 19.000 -0.850 0.000 0.790 20 A HN 0.787 nan 8.150 nan 0.000 0.478 21 H N -0.799 118.217 119.070 -0.090 0.000 2.586 21 H HA 0.219 4.774 4.556 -0.001 0.000 0.273 21 H C 0.607 175.914 175.328 -0.034 0.000 0.997 21 H CA -0.020 55.985 56.048 -0.072 0.000 1.177 21 H CB 0.199 29.916 29.762 -0.075 0.000 1.471 21 H HN 0.629 nan 8.280 nan 0.000 0.538 22 E N 1.756 121.994 120.200 0.063 0.000 2.437 22 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 22 E C -0.233 176.380 176.600 0.022 0.000 1.030 22 E CA 0.053 56.479 56.400 0.044 0.000 0.934 22 E CB 0.597 30.320 29.700 0.038 0.000 0.943 22 E HN 0.339 nan 8.360 nan 0.000 0.444 23 R N 1.631 122.142 120.500 0.019 0.000 2.795 23 R HA 0.424 4.764 4.340 -0.000 0.000 0.275 23 R C -1.009 175.303 176.300 0.020 0.000 0.981 23 R CA -0.741 55.367 56.100 0.013 0.000 0.917 23 R CB 2.392 32.703 30.300 0.018 0.000 1.202 23 R HN 0.461 nan 8.270 nan 0.000 0.469 24 T N 0.929 115.495 114.554 0.021 0.000 2.906 24 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 24 T C -1.675 173.098 174.700 0.122 0.000 1.061 24 T CA -0.558 61.568 62.100 0.044 0.000 1.000 24 T CB 0.898 69.733 68.868 -0.054 0.000 1.103 24 T HN 0.355 nan 8.240 nan 0.000 0.486 25 F N 5.259 125.226 119.950 0.029 0.000 2.405 25 F HA 0.693 5.219 4.527 -0.001 0.000 0.355 25 F C -1.294 174.527 175.800 0.034 0.000 1.121 25 F CA -0.933 57.096 58.000 0.048 0.000 1.112 25 F CB 0.253 39.300 39.000 0.079 0.000 1.126 25 F HN 0.375 nan 8.300 nan 0.000 0.481 26 L N 6.094 126.931 121.223 -0.643 0.000 2.346 26 L HA 0.856 5.196 4.340 -0.000 0.000 0.274 26 L C -0.620 175.705 176.870 -0.907 0.000 1.007 26 L CA -1.182 53.269 54.840 -0.648 0.000 0.818 26 L CB 1.843 43.632 42.059 -0.450 0.000 1.284 26 L HN 0.741 nan 8.230 nan 0.000 0.424 27 A N 2.237 124.663 122.820 -0.658 0.000 2.359 27 A HA 0.676 4.995 4.320 -0.000 0.000 0.303 27 A C -0.811 176.652 177.584 -0.202 0.000 1.066 27 A CA -0.503 51.231 52.037 -0.505 0.000 0.730 27 A CB 1.628 20.221 19.000 -0.678 0.000 1.211 27 A HN 0.359 nan 8.150 nan 0.000 0.439 28 V N 3.836 123.678 119.914 -0.121 0.000 2.470 28 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 28 V C 0.678 176.752 176.094 -0.034 0.000 1.040 28 V CA 0.068 62.343 62.300 -0.040 0.000 1.008 28 V CB 0.339 32.155 31.823 -0.011 0.000 0.990 28 V HN 0.908 nan 8.190 nan 0.000 0.477 29 K N 5.987 126.391 120.400 0.006 0.000 2.149 29 K HA 0.196 4.516 4.320 -0.000 0.000 0.245 29 K C -1.520 175.082 176.600 0.004 0.000 1.024 29 K CA -1.254 55.031 56.287 -0.003 0.000 0.899 29 K CB 0.221 32.771 32.500 0.083 0.000 1.038 29 K HN 0.293 nan 8.250 nan 0.000 0.496 30 P HA -0.229 nan 4.420 nan 0.000 0.216 30 P C 0.500 177.856 177.300 0.093 0.000 1.150 30 P CA 1.429 64.536 63.100 0.012 0.000 0.843 30 P CB 0.032 31.717 31.700 -0.026 0.000 0.787 31 D N -0.852 119.662 120.400 0.190 0.000 2.178 31 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 31 D C 2.172 178.521 176.300 0.081 0.000 0.980 31 D CA 1.716 55.810 54.000 0.157 0.000 0.842 31 D CB -1.509 39.407 40.800 0.193 0.000 0.948 31 D HN 0.170 nan 8.370 nan 0.000 0.472 32 G N 0.905 109.744 108.800 0.065 0.000 2.402 32 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 32 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 32 G C 1.928 176.827 174.900 -0.003 0.000 1.162 32 G CA 1.049 46.156 45.100 0.012 0.000 0.777 32 G HN 0.298 nan 8.290 nan 0.000 0.539 33 V N 0.535 120.457 119.914 0.013 0.000 2.295 33 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 33 V C 2.965 179.067 176.094 0.013 0.000 1.049 33 V CA 1.855 64.160 62.300 0.010 0.000 1.024 33 V CB -0.430 31.402 31.823 0.014 0.000 0.648 33 V HN 0.319 nan 8.190 nan 0.000 0.447 34 Q N -0.052 119.763 119.800 0.026 0.000 2.170 34 Q HA -0.129 4.210 4.340 -0.000 0.000 0.203 34 Q C 2.252 178.263 176.000 0.020 0.000 0.976 34 Q CA 1.248 57.068 55.803 0.028 0.000 0.858 34 Q CB -0.224 28.541 28.738 0.044 0.000 0.907 34 Q HN 0.606 nan 8.270 nan 0.000 0.433 35 R N 0.309 120.817 120.500 0.014 0.000 2.310 35 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 35 R C -0.164 176.125 176.300 -0.018 0.000 0.933 35 R CA -0.161 55.941 56.100 0.003 0.000 1.054 35 R CB 0.403 30.706 30.300 0.005 0.000 0.985 35 R HN 0.022 nan 8.270 nan 0.000 0.489 36 R N 0.078 120.566 120.500 -0.020 0.000 3.332 36 R HA -0.163 4.176 4.340 -0.000 0.000 0.263 36 R C -0.162 176.099 176.300 -0.065 0.000 1.053 36 R CA 0.516 56.600 56.100 -0.027 0.000 0.705 36 R CB -2.622 27.671 30.300 -0.012 0.000 1.166 36 R HN 0.313 nan 8.270 nan 0.000 0.427 37 L N -0.738 120.428 121.223 -0.097 0.000 2.857 37 L HA 0.131 4.471 4.340 -0.000 0.000 0.249 37 L C 1.899 178.697 176.870 -0.121 0.000 1.172 37 L CA -0.192 54.535 54.840 -0.188 0.000 0.980 37 L CB 0.602 42.466 42.059 -0.325 0.000 1.299 37 L HN -0.031 nan 8.230 nan 0.000 0.535 38 V N 0.470 120.354 119.914 -0.049 0.000 2.237 38 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 38 V C 2.586 178.694 176.094 0.024 0.000 1.046 38 V CA 2.380 64.679 62.300 -0.001 0.000 1.007 38 V CB -1.007 30.825 31.823 0.015 0.000 0.638 38 V HN 0.586 nan 8.190 nan 0.000 0.445 39 G N -0.466 108.344 108.800 0.017 0.000 2.418 39 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 39 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 39 G C 1.503 176.423 174.900 0.034 0.000 1.158 39 G CA 1.095 46.218 45.100 0.039 0.000 0.771 39 G HN 0.545 nan 8.290 nan 0.000 0.545 40 E N 0.570 120.757 120.200 -0.022 0.000 2.085 40 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 40 E C 2.384 178.970 176.600 -0.023 0.000 0.994 40 E CA 0.943 57.314 56.400 -0.048 0.000 0.801 40 E CB -0.348 29.240 29.700 -0.187 0.000 0.743 40 E HN 0.520 nan 8.360 nan 0.000 0.453 41 I N -0.602 119.955 120.570 -0.022 0.000 2.163 41 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 41 I C 2.261 178.509 176.117 0.217 0.000 1.081 41 I CA 0.865 62.214 61.300 0.082 0.000 1.353 41 I CB -0.271 37.784 38.000 0.090 0.000 1.054 41 I HN 0.040 nan 8.210 nan 0.000 0.407 42 V N 0.792 120.844 119.914 0.230 0.000 2.282 42 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 42 V C 2.619 178.889 176.094 0.294 0.000 1.057 42 V CA 2.227 64.744 62.300 0.362 0.000 1.032 42 V CB -0.826 31.191 31.823 0.323 0.000 0.645 42 V HN 0.417 nan 8.190 nan 0.000 0.447 43 R N -0.163 120.439 120.500 0.171 0.000 2.103 43 R HA -0.197 4.142 4.340 -0.000 0.000 0.242 43 R C 2.527 178.851 176.300 0.039 0.000 1.142 43 R CA 1.596 57.763 56.100 0.111 0.000 0.960 43 R CB -0.169 30.173 30.300 0.071 0.000 0.858 43 R HN 0.412 nan 8.270 nan 0.000 0.439 44 R N -0.588 119.887 120.500 -0.040 0.000 2.096 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 44 R C 2.127 178.199 176.300 -0.380 0.000 1.127 44 R CA 1.361 57.322 56.100 -0.231 0.000 0.968 44 R CB -0.504 29.581 30.300 -0.358 0.000 0.861 44 R HN 0.300 nan 8.270 nan 0.000 0.440 45 F N 1.234 121.044 119.950 -0.234 0.000 2.335 45 F HA 0.027 4.554 4.527 -0.001 0.000 0.296 45 F C 2.370 178.056 175.800 -0.190 0.000 1.091 45 F CA 0.685 58.415 58.000 -0.450 0.000 1.399 45 F CB -0.204 37.971 39.000 -1.374 0.000 1.067 45 F HN 0.020 nan 8.300 nan 0.000 0.520 46 E N 0.608 120.925 120.200 0.195 0.000 2.051 46 E HA -0.227 4.122 4.350 -0.000 0.000 0.192 46 E C 2.300 178.986 176.600 0.144 0.000 0.991 46 E CA 1.355 57.946 56.400 0.319 0.000 0.799 46 E CB -0.291 29.600 29.700 0.319 0.000 0.748 46 E HN 0.436 nan 8.360 nan 0.000 0.449 47 R N 1.262 121.792 120.500 0.050 0.000 2.189 47 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 47 R C 1.974 178.232 176.300 -0.071 0.000 1.092 47 R CA 1.343 57.439 56.100 -0.007 0.000 0.989 47 R CB -0.113 30.173 30.300 -0.024 0.000 0.876 47 R HN -0.109 nan 8.270 nan 0.000 0.457 48 K N 0.458 120.788 120.400 -0.117 0.000 2.217 48 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 48 K C 1.036 177.431 176.600 -0.342 0.000 1.051 48 K CA 1.558 57.704 56.287 -0.235 0.000 0.952 48 K CB -0.060 32.281 32.500 -0.265 0.000 0.736 48 K HN 0.491 nan 8.250 nan 0.000 0.453 49 G N -1.461 107.219 108.800 -0.201 0.000 2.192 49 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 49 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 49 G C -0.180 174.677 174.900 -0.072 0.000 0.999 49 G CA -0.168 44.826 45.100 -0.176 0.000 0.659 49 G HN 0.119 nan 8.290 nan 0.000 0.503 50 F N 1.124 121.205 119.950 0.217 0.000 2.410 50 F HA 0.585 5.112 4.527 -0.001 0.000 0.334 50 F C 1.009 177.123 175.800 0.523 0.000 1.134 50 F CA -0.421 57.789 58.000 0.350 0.000 1.227 50 F CB 0.929 40.143 39.000 0.358 0.000 1.194 50 F HN -0.099 nan 8.300 nan 0.000 0.571 51 K N 2.284 123.044 120.400 0.600 0.000 2.234 51 K HA 0.373 4.693 4.320 -0.000 0.000 0.277 51 K C -1.042 175.670 176.600 0.187 0.000 1.038 51 K CA -0.873 55.595 56.287 0.301 0.000 0.888 51 K CB 0.836 33.261 32.500 -0.124 0.000 1.091 51 K HN 0.459 nan 8.250 nan 0.000 0.467 52 L N 6.130 127.333 121.223 -0.034 0.000 2.361 52 L HA 0.083 4.422 4.340 -0.000 0.000 0.278 52 L C 0.354 177.162 176.870 -0.104 0.000 1.113 52 L CA 0.430 54.868 54.840 -0.670 0.000 0.849 52 L CB 1.148 42.686 42.059 -0.868 0.000 1.155 52 L HN 0.601 nan 8.230 nan 0.000 0.452 53 V N 1.922 121.688 119.914 -0.246 0.000 3.548 53 V HA 0.762 4.882 4.120 -0.000 0.000 0.279 53 V C 0.403 176.370 176.094 -0.211 0.000 1.446 53 V CA 0.412 62.664 62.300 -0.080 0.000 1.023 53 V CB -0.338 31.439 31.823 -0.077 0.000 0.820 53 V HN 0.868 nan 8.190 nan 0.000 0.438 54 A N 0.723 123.317 122.820 -0.377 0.000 2.547 54 A HA 0.888 5.207 4.320 -0.000 0.000 0.297 54 A C -1.797 175.593 177.584 -0.323 0.000 1.056 54 A CA -0.476 51.276 52.037 -0.476 0.000 0.688 54 A CB 2.458 20.795 19.000 -1.105 0.000 1.282 54 A HN 0.731 nan 8.150 nan 0.000 0.400 55 L N 0.960 122.145 121.223 -0.062 0.000 2.513 55 L HA 0.862 5.202 4.340 -0.000 0.000 0.261 55 L C -0.982 176.026 176.870 0.230 0.000 0.945 55 L CA -0.134 54.754 54.840 0.080 0.000 0.848 55 L CB 2.068 44.107 42.059 -0.032 0.000 1.334 55 L HN 0.823 nan 8.230 nan 0.000 0.407 56 K N 4.035 124.579 120.400 0.239 0.000 2.587 56 K HA 0.483 4.803 4.320 -0.000 0.000 0.256 56 K C -2.102 174.561 176.600 0.105 0.000 0.974 56 K CA -0.605 55.790 56.287 0.179 0.000 0.855 56 K CB 1.475 34.097 32.500 0.204 0.000 1.292 56 K HN 0.619 nan 8.250 nan 0.000 0.444 57 L N 4.874 126.137 121.223 0.068 0.000 2.281 57 L HA 0.583 4.923 4.340 -0.000 0.000 0.285 57 L C -1.215 175.680 176.870 0.041 0.000 1.074 57 L CA 0.030 54.899 54.840 0.049 0.000 0.817 57 L CB 1.351 43.431 42.059 0.034 0.000 1.168 57 L HN 0.454 nan 8.230 nan 0.000 0.434 58 V N 4.382 124.325 119.914 0.049 0.000 3.049 58 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 58 V C -1.059 175.056 176.094 0.034 0.000 1.148 58 V CA -0.713 61.611 62.300 0.041 0.000 0.990 58 V CB 2.477 34.335 31.823 0.058 0.000 1.039 58 V HN 0.812 nan 8.190 nan 0.000 0.430 59 Q N 3.339 123.139 119.800 0.000 0.000 2.465 59 Q HA 0.692 5.031 4.340 -0.000 0.000 0.237 59 Q C -0.264 175.706 176.000 -0.050 0.000 1.051 59 Q CA 0.001 55.795 55.803 -0.015 0.000 0.874 59 Q CB 1.169 29.894 28.738 -0.022 0.000 1.207 59 Q HN 0.988 nan 8.270 nan 0.000 0.508 60 A N 3.275 126.067 122.820 -0.047 0.000 2.450 60 A HA 0.483 4.803 4.320 -0.000 0.000 0.255 60 A C 0.135 177.635 177.584 -0.140 0.000 1.096 60 A CA -0.058 51.891 52.037 -0.147 0.000 0.778 60 A CB 0.112 19.032 19.000 -0.133 0.000 1.031 60 A HN 0.866 nan 8.150 nan 0.000 0.494 61 S N 1.935 117.526 115.700 -0.181 0.000 2.592 61 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 61 S C 0.603 175.123 174.600 -0.133 0.000 1.326 61 S CA -0.034 58.084 58.200 -0.136 0.000 1.024 61 S CB 0.842 63.959 63.200 -0.138 0.000 0.921 61 S HN 0.711 nan 8.310 nan 0.000 0.527 62 E N 0.617 120.763 120.200 -0.089 0.000 2.204 62 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 62 E C 1.866 178.422 176.600 -0.073 0.000 0.990 62 E CA 1.167 57.524 56.400 -0.072 0.000 0.821 62 E CB -0.051 29.618 29.700 -0.051 0.000 0.750 62 E HN 0.892 nan 8.360 nan 0.000 0.477 63 E N 0.806 120.956 120.200 -0.083 0.000 2.072 63 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 63 E C 2.137 178.670 176.600 -0.111 0.000 0.985 63 E CA 0.633 56.987 56.400 -0.077 0.000 0.801 63 E CB 0.013 29.665 29.700 -0.079 0.000 0.750 63 E HN 0.230 nan 8.360 nan 0.000 0.452 64 L N 0.561 121.668 121.223 -0.193 0.000 2.093 64 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 64 L C 2.313 179.034 176.870 -0.250 0.000 1.085 64 L CA 0.874 55.529 54.840 -0.308 0.000 0.755 64 L CB -0.032 41.710 42.059 -0.528 0.000 0.904 64 L HN 0.202 nan 8.230 nan 0.000 0.435 65 L N -0.878 120.241 121.223 -0.174 0.000 2.156 65 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 65 L C 2.717 179.650 176.870 0.105 0.000 1.095 65 L CA 0.924 55.747 54.840 -0.028 0.000 0.770 65 L CB -0.456 41.604 42.059 0.003 0.000 0.914 65 L HN 0.182 nan 8.230 nan 0.000 0.439 66 R N -0.170 120.364 120.500 0.056 0.000 2.096 66 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 66 R C 2.194 178.627 176.300 0.222 0.000 1.127 66 R CA 1.414 57.614 56.100 0.168 0.000 0.968 66 R CB -0.138 30.241 30.300 0.132 0.000 0.861 66 R HN 0.397 nan 8.270 nan 0.000 0.440 67 E N -0.229 120.025 120.200 0.090 0.000 2.076 67 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 67 E C 1.980 178.613 176.600 0.055 0.000 0.979 67 E CA 0.637 57.067 56.400 0.050 0.000 0.807 67 E CB -0.008 29.675 29.700 -0.027 0.000 0.761 67 E HN 0.388 nan 8.360 nan 0.000 0.454 68 H N -0.652 118.379 119.070 -0.066 0.000 2.319 68 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 68 H C 0.544 175.822 175.328 -0.083 0.000 1.097 68 H CA 1.564 57.544 56.048 -0.114 0.000 1.285 68 H CB 0.072 29.724 29.762 -0.184 0.000 1.368 68 H HN 0.244 nan 8.280 nan 0.000 0.495 69 Y N 0.199 120.622 120.300 0.205 0.000 2.625 69 Y HA 0.327 4.877 4.550 -0.000 0.000 0.285 69 Y C 2.011 178.069 175.900 0.265 0.000 1.168 69 Y CA 0.173 58.414 58.100 0.235 0.000 1.250 69 Y CB -0.267 38.413 38.460 0.365 0.000 1.130 69 Y HN 0.287 nan 8.280 nan 0.000 0.526 70 A N 0.123 123.098 122.820 0.258 0.000 1.958 70 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 70 A C 2.084 179.682 177.584 0.024 0.000 1.178 70 A CA 2.076 54.190 52.037 0.127 0.000 0.642 70 A CB -0.362 18.675 19.000 0.063 0.000 0.816 70 A HN 0.543 nan 8.150 nan 0.000 0.453 71 E N -0.667 119.571 120.200 0.064 0.000 2.267 71 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 71 E C 1.034 177.628 176.600 -0.011 0.000 0.998 71 E CA 0.858 57.276 56.400 0.031 0.000 0.830 71 E CB -0.196 29.548 29.700 0.072 0.000 0.751 71 E HN 0.676 nan 8.360 nan 0.000 0.491 72 L N 0.793 122.019 121.223 0.004 0.000 2.700 72 L HA 0.181 4.520 4.340 -0.000 0.000 0.234 72 L C 2.020 178.609 176.870 -0.469 0.000 1.156 72 L CA -0.216 54.573 54.840 -0.084 0.000 0.946 72 L CB -0.042 42.087 42.059 0.117 0.000 1.216 72 L HN 0.072 nan 8.230 nan 0.000 0.493 73 R N -0.501 119.541 120.500 -0.764 0.000 2.152 73 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 73 R C 1.128 176.980 176.300 -0.747 0.000 1.117 73 R CA 1.060 56.302 56.100 -1.429 0.000 0.981 73 R CB -0.113 29.664 30.300 -0.873 0.000 0.870 73 R HN 0.142 nan 8.270 nan 0.000 0.451 74 E N 0.703 120.654 120.200 -0.415 0.000 2.442 74 E HA 0.095 4.444 4.350 -0.000 0.000 0.195 74 E C 0.022 176.493 176.600 -0.214 0.000 1.030 74 E CA 0.239 56.495 56.400 -0.240 0.000 0.869 74 E CB 0.155 29.760 29.700 -0.159 0.000 0.857 74 E HN 0.194 nan 8.360 nan 0.000 0.505 75 R N 1.052 121.367 120.500 -0.309 0.000 2.490 75 R HA 0.100 4.440 4.340 -0.000 0.000 0.280 75 R C -1.581 174.530 176.300 -0.314 0.000 1.077 75 R CA -1.403 54.471 56.100 -0.377 0.000 1.065 75 R CB -0.308 29.519 30.300 -0.788 0.000 1.003 75 R HN -0.024 nan 8.270 nan 0.000 0.470 76 P HA -0.131 nan 4.420 nan 0.000 0.220 76 P C 0.813 178.133 177.300 0.033 0.000 1.148 76 P CA 1.363 64.451 63.100 -0.019 0.000 0.803 76 P CB -0.036 31.706 31.700 0.070 0.000 0.782 77 F N -3.760 116.237 119.950 0.078 0.000 2.765 77 F HA 0.253 4.779 4.527 -0.000 0.000 0.302 77 F C 2.168 178.025 175.800 0.094 0.000 1.111 77 F CA -1.080 56.959 58.000 0.064 0.000 1.359 77 F CB -1.463 37.555 39.000 0.031 0.000 1.097 77 F HN -0.261 nan 8.300 nan 0.000 0.577 78 Y N 2.319 122.426 120.300 -0.322 0.000 2.081 78 Y HA -0.080 4.470 4.550 -0.000 0.000 0.280 78 Y C 2.480 178.379 175.900 -0.002 0.000 1.163 78 Y CA 1.686 59.670 58.100 -0.192 0.000 1.135 78 Y CB -0.829 37.502 38.460 -0.215 0.000 0.970 78 Y HN 0.163 nan 8.280 nan 0.000 0.498 79 G N -0.161 108.632 108.800 -0.011 0.000 2.446 79 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 79 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 79 G C 1.823 176.712 174.900 -0.019 0.000 1.168 79 G CA 1.002 46.068 45.100 -0.057 0.000 0.771 79 G HN 0.375 nan 8.290 nan 0.000 0.551 80 R N -0.627 119.908 120.500 0.060 0.000 2.091 80 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 80 R C 2.515 178.904 176.300 0.148 0.000 1.136 80 R CA 1.309 57.469 56.100 0.100 0.000 0.959 80 R CB -0.538 29.834 30.300 0.121 0.000 0.856 80 R HN 0.385 nan 8.270 nan 0.000 0.437 81 L N 0.665 121.988 121.223 0.166 0.000 2.017 81 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 81 L C 2.059 179.016 176.870 0.145 0.000 1.073 81 L CA 1.661 56.632 54.840 0.219 0.000 0.745 81 L CB -0.437 41.713 42.059 0.152 0.000 0.894 81 L HN -0.085 nan 8.230 nan 0.000 0.432 82 V N 0.074 119.978 119.914 -0.017 0.000 2.343 82 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 82 V C 2.677 178.773 176.094 0.003 0.000 1.051 82 V CA 2.168 64.447 62.300 -0.036 0.000 1.036 82 V CB -0.795 30.890 31.823 -0.231 0.000 0.654 82 V HN 0.558 nan 8.190 nan 0.000 0.451 83 K N -0.467 119.947 120.400 0.024 0.000 2.057 83 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 83 K C 2.330 178.990 176.600 0.099 0.000 1.050 83 K CA 1.818 58.133 56.287 0.047 0.000 0.935 83 K CB -0.333 32.197 32.500 0.049 0.000 0.715 83 K HN 0.576 nan 8.250 nan 0.000 0.439 84 Y N 0.769 121.086 120.300 0.029 0.000 2.181 84 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 84 Y C 1.820 177.757 175.900 0.061 0.000 1.146 84 Y CA 1.393 59.518 58.100 0.042 0.000 1.164 84 Y CB -0.153 38.333 38.460 0.043 0.000 0.982 84 Y HN -0.008 nan 8.280 nan 0.000 0.515 85 M N 0.210 119.623 119.600 -0.313 0.000 2.476 85 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 85 M C 1.878 178.096 176.300 -0.136 0.000 1.079 85 M CA 1.276 56.370 55.300 -0.343 0.000 1.104 85 M CB -1.082 31.465 32.600 -0.089 0.000 1.409 85 M HN 0.555 nan 8.290 nan 0.000 0.467 86 A N -0.387 122.392 122.820 -0.069 0.000 2.348 86 A HA 0.119 4.439 4.320 -0.000 0.000 0.224 86 A C 1.796 179.368 177.584 -0.020 0.000 1.227 86 A CA 0.563 52.576 52.037 -0.040 0.000 0.885 86 A CB -0.374 18.605 19.000 -0.034 0.000 0.933 86 A HN 0.478 nan 8.150 nan 0.000 0.506 87 S N -1.192 114.503 115.700 -0.009 0.000 2.631 87 S HA 0.483 4.953 4.470 -0.000 0.000 0.217 87 S C 0.759 175.371 174.600 0.019 0.000 0.958 87 S CA 0.368 58.582 58.200 0.024 0.000 0.920 87 S CB -0.122 63.121 63.200 0.072 0.000 0.776 87 S HN 1.228 nan 8.310 nan 0.000 0.517 88 G N 1.220 110.020 108.800 -0.001 0.000 2.368 88 G HA2 0.487 4.447 3.960 -0.000 0.000 0.293 88 G HA3 0.487 4.447 3.960 -0.000 0.000 0.293 88 G C -3.593 171.305 174.900 -0.004 0.000 1.467 88 G CA -1.061 44.042 45.100 0.005 0.000 0.804 88 G HN 0.040 nan 8.290 nan 0.000 0.535 89 P HA 0.415 nan 4.420 nan 0.000 0.271 89 P C 0.198 177.504 177.300 0.010 0.000 1.216 89 P CA -0.105 63.002 63.100 0.011 0.000 0.776 89 P CB 1.522 33.230 31.700 0.014 0.000 0.881 90 V N 0.792 120.722 119.914 0.026 0.000 2.881 90 V HA 0.536 4.656 4.120 -0.000 0.000 0.316 90 V C -0.305 175.801 176.094 0.019 0.000 1.070 90 V CA -0.980 61.328 62.300 0.013 0.000 0.976 90 V CB 2.027 33.860 31.823 0.018 0.000 1.038 90 V HN 0.214 nan 8.190 nan 0.000 0.446 91 V N 3.462 123.370 119.914 -0.010 0.000 2.304 91 V HA 0.693 4.813 4.120 -0.000 0.000 0.269 91 V C 0.818 176.887 176.094 -0.041 0.000 1.036 91 V CA 0.108 62.411 62.300 0.005 0.000 0.840 91 V CB 0.504 32.338 31.823 0.018 0.000 1.036 91 V HN 1.269 nan 8.190 nan 0.000 0.466 92 A N 7.337 130.164 122.820 0.012 0.000 2.363 92 A HA 0.889 5.209 4.320 -0.000 0.000 0.270 92 A C -0.202 177.538 177.584 0.259 0.000 1.121 92 A CA -0.170 51.880 52.037 0.022 0.000 0.800 92 A CB 0.431 19.498 19.000 0.112 0.000 1.052 92 A HN 0.815 nan 8.150 nan 0.000 0.493 93 M N 1.808 121.488 119.600 0.133 0.000 2.520 93 M HA 0.475 4.955 4.480 -0.000 0.000 0.283 93 M C -1.426 174.867 176.300 -0.012 0.000 1.237 93 M CA -0.637 54.690 55.300 0.044 0.000 0.885 93 M CB 2.534 35.132 32.600 -0.003 0.000 1.727 93 M HN 0.284 nan 8.290 nan 0.000 0.468 94 V N 0.915 120.675 119.914 -0.258 0.000 2.588 94 V HA 0.548 4.667 4.120 -0.000 0.000 0.304 94 V C -1.652 174.252 176.094 -0.317 0.000 1.042 94 V CA -0.446 61.739 62.300 -0.191 0.000 0.877 94 V CB 1.821 33.474 31.823 -0.284 0.000 0.996 94 V HN 0.819 nan 8.190 nan 0.000 0.425 95 W N 2.247 123.451 121.300 -0.161 0.000 2.781 95 W HA 0.740 5.400 4.660 -0.000 0.000 0.345 95 W C -0.117 176.321 176.519 -0.134 0.000 1.085 95 W CA -0.433 56.829 57.345 -0.138 0.000 1.198 95 W CB 1.661 30.979 29.460 -0.238 0.000 1.423 95 W HN 0.475 nan 8.180 nan 0.000 0.532 96 Q N 1.642 121.551 119.800 0.182 0.000 2.356 96 Q HA 0.734 5.073 4.340 -0.000 0.000 0.270 96 Q C -0.370 175.766 176.000 0.226 0.000 1.058 96 Q CA -0.515 55.343 55.803 0.091 0.000 0.802 96 Q CB 2.176 30.913 28.738 -0.001 0.000 1.303 96 Q HN 0.755 nan 8.270 nan 0.000 0.444 97 G N 1.628 110.537 108.800 0.181 0.000 2.321 97 G HA2 0.200 4.160 3.960 -0.000 0.000 0.298 97 G HA3 0.200 4.160 3.960 -0.000 0.000 0.298 97 G C -2.065 173.026 174.900 0.319 0.000 1.385 97 G CA -1.049 44.293 45.100 0.404 0.000 0.856 97 G HN 0.649 nan 8.290 nan 0.000 0.584 98 L N 1.155 122.623 121.223 0.409 0.000 2.559 98 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 98 L C 0.973 178.026 176.870 0.305 0.000 1.205 98 L CA 1.065 56.084 54.840 0.298 0.000 0.907 98 L CB -0.021 42.254 42.059 0.360 0.000 1.153 98 L HN 0.727 nan 8.230 nan 0.000 0.490 99 D N 2.614 123.117 120.400 0.171 0.000 2.792 99 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 99 D C 1.374 177.725 176.300 0.085 0.000 1.160 99 D CA 1.048 55.123 54.000 0.125 0.000 0.697 99 D CB -0.500 40.379 40.800 0.132 0.000 1.070 99 D HN 0.507 nan 8.370 nan 0.000 0.426 100 V N -0.444 119.453 119.914 -0.029 0.000 2.469 100 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 100 V C 2.251 178.188 176.094 -0.262 0.000 1.064 100 V CA 2.143 64.193 62.300 -0.417 0.000 1.066 100 V CB 0.129 31.607 31.823 -0.576 0.000 0.667 100 V HN 0.297 nan 8.190 nan 0.000 0.461 101 V N 0.814 120.665 119.914 -0.105 0.000 2.244 101 V HA -0.231 3.888 4.120 -0.000 0.000 0.244 101 V C 2.633 178.710 176.094 -0.028 0.000 1.042 101 V CA 2.548 64.813 62.300 -0.059 0.000 1.006 101 V CB -0.961 30.855 31.823 -0.012 0.000 0.641 101 V HN 0.613 nan 8.190 nan 0.000 0.446 102 R N 0.124 120.627 120.500 0.005 0.000 2.080 102 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 102 R C 2.249 178.575 176.300 0.043 0.000 1.137 102 R CA 2.421 58.538 56.100 0.027 0.000 0.943 102 R CB -0.757 29.568 30.300 0.042 0.000 0.846 102 R HN 0.525 nan 8.270 nan 0.000 0.431 103 T N 0.619 115.218 114.554 0.075 0.000 2.777 103 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 103 T C 1.987 176.771 174.700 0.139 0.000 1.040 103 T CA 1.559 63.745 62.100 0.143 0.000 1.141 103 T CB -0.156 68.907 68.868 0.325 0.000 0.868 103 T HN 0.309 nan 8.240 nan 0.000 0.444 104 S N 1.276 117.019 115.700 0.073 0.000 2.370 104 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 104 S C 2.242 176.913 174.600 0.119 0.000 1.033 104 S CA 0.856 59.155 58.200 0.164 0.000 1.011 104 S CB -0.192 62.990 63.200 -0.029 0.000 0.852 104 S HN 0.381 nan 8.310 nan 0.000 0.457 105 R N 1.515 122.040 120.500 0.040 0.000 2.091 105 R HA 0.011 4.350 4.340 -0.000 0.000 0.238 105 R C 2.519 178.838 176.300 0.032 0.000 1.136 105 R CA 1.317 57.432 56.100 0.026 0.000 0.959 105 R CB -1.130 29.176 30.300 0.009 0.000 0.856 105 R HN 0.469 nan 8.270 nan 0.000 0.437 106 A N 1.115 123.956 122.820 0.035 0.000 1.908 106 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 106 A C 2.205 179.789 177.584 0.000 0.000 1.181 106 A CA 1.211 53.260 52.037 0.020 0.000 0.627 106 A CB -0.371 18.645 19.000 0.027 0.000 0.818 106 A HN 0.113 nan 8.150 nan 0.000 0.445 107 L N -0.131 121.089 121.223 -0.006 0.000 2.109 107 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 107 L C 2.280 179.118 176.870 -0.055 0.000 1.086 107 L CA 1.013 55.799 54.840 -0.091 0.000 0.760 107 L CB -0.539 41.364 42.059 -0.260 0.000 0.910 107 L HN 0.298 nan 8.230 nan 0.000 0.437 108 I N -0.535 120.055 120.570 0.033 0.000 2.163 108 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 108 I C 1.378 177.517 176.117 0.036 0.000 1.085 108 I CA 1.298 62.636 61.300 0.064 0.000 1.347 108 I CB -1.827 36.216 38.000 0.073 0.000 1.044 108 I HN 0.330 nan 8.210 nan 0.000 0.408 109 G N -0.246 108.567 108.800 0.020 0.000 2.712 109 G HA2 0.073 4.033 3.960 -0.000 0.000 0.683 109 G HA3 0.073 4.033 3.960 -0.000 0.000 0.683 109 G C 0.017 174.928 174.900 0.018 0.000 1.320 109 G CA -0.459 44.649 45.100 0.013 0.000 0.847 109 G HN 0.708 nan 8.290 nan 0.000 0.553 110 A N -0.194 122.633 122.820 0.012 0.000 2.583 110 A HA 0.495 4.814 4.320 -0.000 0.000 0.231 110 A C 1.953 179.548 177.584 0.018 0.000 1.065 110 A CA 1.744 53.789 52.037 0.013 0.000 0.760 110 A CB -0.226 18.778 19.000 0.007 0.000 1.001 110 A HN 1.924 nan 8.150 nan 0.000 0.509 111 T N 1.150 115.716 114.554 0.021 0.000 2.635 111 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 111 T C 1.131 175.833 174.700 0.004 0.000 1.040 111 T CA 1.850 63.964 62.100 0.023 0.000 1.156 111 T CB -0.366 68.517 68.868 0.025 0.000 0.863 111 T HN 0.730 nan 8.240 nan 0.000 0.430 112 N N 1.819 120.514 118.700 -0.009 0.000 2.408 112 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 112 N C -2.190 173.314 175.510 -0.010 0.000 1.064 112 N CA -2.291 50.745 53.050 -0.022 0.000 0.952 112 N CB 1.612 40.082 38.487 -0.029 0.000 1.093 112 N HN -0.069 nan 8.380 nan 0.000 0.490 113 P HA -0.147 nan 4.420 nan 0.000 0.217 113 P C 0.713 178.007 177.300 -0.009 0.000 1.148 113 P CA 1.359 64.459 63.100 -0.000 0.000 0.828 113 P CB 0.184 31.886 31.700 0.004 0.000 0.783 114 A N -0.280 122.531 122.820 -0.014 0.000 2.024 114 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 114 A C 1.708 179.284 177.584 -0.014 0.000 1.164 114 A CA 1.819 53.846 52.037 -0.016 0.000 0.643 114 A CB -0.997 17.992 19.000 -0.018 0.000 0.806 114 A HN 0.147 nan 8.150 nan 0.000 0.451 115 D N -0.473 119.920 120.400 -0.011 0.000 2.349 115 D HA 0.306 4.946 4.640 -0.000 0.000 0.214 115 D C 0.417 176.712 176.300 -0.009 0.000 1.063 115 D CA 0.647 54.641 54.000 -0.009 0.000 0.847 115 D CB 0.193 40.989 40.800 -0.005 0.000 0.933 115 D HN 0.377 nan 8.370 nan 0.000 0.513 116 A N 2.660 125.475 122.820 -0.010 0.000 2.260 116 A HA 0.483 4.803 4.320 -0.000 0.000 0.308 116 A C -2.305 175.267 177.584 -0.021 0.000 1.254 116 A CA -1.199 50.832 52.037 -0.010 0.000 0.874 116 A CB 0.770 19.768 19.000 -0.002 0.000 1.153 116 A HN -0.129 nan 8.150 nan 0.000 0.527 117 P HA 0.310 nan 4.420 nan 0.000 0.274 117 P C -2.783 174.487 177.300 -0.050 0.000 1.237 117 P CA -1.510 61.569 63.100 -0.035 0.000 0.793 117 P CB -0.322 31.359 31.700 -0.031 0.000 0.977 118 P HA 0.080 nan 4.420 nan 0.000 0.266 118 P C 1.070 178.320 177.300 -0.084 0.000 1.195 118 P CA 1.234 64.282 63.100 -0.086 0.000 0.768 118 P CB -0.086 31.566 31.700 -0.081 0.000 0.838 119 G N 1.070 109.806 108.800 -0.106 0.000 2.349 119 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.213 119 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.213 119 G C 0.362 175.211 174.900 -0.086 0.000 1.044 119 G CA 0.232 45.276 45.100 -0.092 0.000 0.633 119 G HN 0.841 nan 8.290 nan 0.000 0.506 120 T N -0.079 114.433 114.554 -0.071 0.000 2.874 120 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 120 T C 1.852 176.544 174.700 -0.014 0.000 0.994 120 T CA -0.175 61.897 62.100 -0.046 0.000 1.015 120 T CB 1.174 70.026 68.868 -0.026 0.000 1.028 120 T HN 0.251 nan 8.240 nan 0.000 0.523 121 I N 0.556 121.155 120.570 0.048 0.000 2.127 121 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 121 I C 2.889 179.134 176.117 0.214 0.000 1.075 121 I CA 1.671 63.094 61.300 0.206 0.000 1.334 121 I CB -0.841 37.258 38.000 0.166 0.000 1.040 121 I HN 0.733 nan 8.210 nan 0.000 0.405 122 R N 0.563 121.129 120.500 0.111 0.000 2.073 122 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 122 R C 2.499 178.820 176.300 0.034 0.000 1.120 122 R CA 1.239 57.392 56.100 0.088 0.000 0.967 122 R CB -0.641 29.695 30.300 0.060 0.000 0.862 122 R HN 0.457 nan 8.270 nan 0.000 0.436 123 G N 1.038 109.833 108.800 -0.008 0.000 2.442 123 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 123 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 123 G C 0.835 175.666 174.900 -0.114 0.000 1.141 123 G CA 1.085 46.154 45.100 -0.051 0.000 0.763 123 G HN 0.235 nan 8.290 nan 0.000 0.554 124 D N -0.573 119.707 120.400 -0.200 0.000 2.271 124 D HA 0.084 4.724 4.640 -0.000 0.000 0.206 124 D C 1.370 177.327 176.300 -0.571 0.000 0.967 124 D CA 0.489 54.204 54.000 -0.474 0.000 0.867 124 D CB 0.038 40.363 40.800 -0.791 0.000 0.960 124 D HN 0.394 nan 8.370 nan 0.000 0.509 125 F N -0.418 119.527 119.950 -0.008 0.000 2.767 125 F HA 0.240 4.767 4.527 -0.000 0.000 0.323 125 F C 0.486 176.288 175.800 0.003 0.000 1.091 125 F CA -0.422 57.579 58.000 0.000 0.000 1.192 125 F CB 0.653 39.658 39.000 0.007 0.000 1.056 125 F HN -0.177 nan 8.300 nan 0.000 0.571 126 C N 0.375 119.756 119.300 0.135 0.000 2.889 126 C HA 0.538 4.998 4.460 -0.000 0.000 0.307 126 C C 1.266 176.277 174.990 0.035 0.000 1.251 126 C CA -0.544 58.526 59.018 0.086 0.000 1.593 126 C CB 1.737 29.526 27.740 0.082 0.000 2.104 126 C HN 0.144 nan 8.230 nan 0.000 0.476 127 I N 0.409 120.991 120.570 0.019 0.000 3.443 127 I HA 0.243 4.413 4.170 -0.000 0.000 0.277 127 I C 0.814 176.921 176.117 -0.016 0.000 1.169 127 I CA 0.949 62.248 61.300 -0.002 0.000 1.419 127 I CB -0.636 37.362 38.000 -0.005 0.000 1.331 127 I HN 0.667 nan 8.210 nan 0.000 0.458 128 E N 0.837 121.022 120.200 -0.026 0.000 2.238 128 E HA 0.211 4.561 4.350 -0.000 0.000 0.267 128 E C 0.408 176.968 176.600 -0.066 0.000 0.887 128 E CA -0.229 56.141 56.400 -0.050 0.000 0.769 128 E CB 3.576 33.237 29.700 -0.064 0.000 1.187 128 E HN -0.137 nan 8.360 nan 0.000 0.416 129 V N 3.919 123.782 119.914 -0.085 0.000 2.392 129 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 129 V C 1.521 177.532 176.094 -0.138 0.000 1.059 129 V CA 2.795 65.031 62.300 -0.105 0.000 1.051 129 V CB -0.285 31.453 31.823 -0.142 0.000 0.658 129 V HN 0.817 nan 8.190 nan 0.000 0.455 130 G N -1.141 107.548 108.800 -0.186 0.000 2.744 130 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.211 130 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.211 130 G C 0.950 175.620 174.900 -0.382 0.000 1.143 130 G CA 0.076 45.017 45.100 -0.264 0.000 0.788 130 G HN 0.449 nan 8.290 nan 0.000 0.534 131 K N 1.315 121.583 120.400 -0.220 0.000 3.206 131 K HA 0.105 4.425 4.320 -0.000 0.000 0.180 131 K C -0.429 176.170 176.600 -0.002 0.000 1.088 131 K CA -0.332 55.860 56.287 -0.159 0.000 0.872 131 K CB 0.157 32.574 32.500 -0.138 0.000 0.976 131 K HN 0.646 nan 8.250 nan 0.000 0.564 132 N N -0.382 118.349 118.700 0.052 0.000 2.509 132 N HA 0.233 4.973 4.740 -0.000 0.000 0.287 132 N C 0.702 176.302 175.510 0.149 0.000 1.121 132 N CA -0.649 52.455 53.050 0.091 0.000 0.977 132 N CB 1.301 39.833 38.487 0.075 0.000 1.167 132 N HN -0.031 nan 8.380 nan 0.000 0.476 133 L N 0.672 121.970 121.223 0.125 0.000 2.554 133 L HA 0.307 4.647 4.340 -0.000 0.000 0.226 133 L C 0.592 177.526 176.870 0.107 0.000 1.137 133 L CA 0.432 55.340 54.840 0.114 0.000 0.863 133 L CB -0.130 41.971 42.059 0.069 0.000 0.985 133 L HN 0.652 nan 8.230 nan 0.000 0.451 134 I N -2.062 118.581 120.570 0.122 0.000 2.908 134 I HA 0.236 4.406 4.170 -0.000 0.000 0.300 134 I C -1.441 174.756 176.117 0.132 0.000 1.385 134 I CA -0.754 60.599 61.300 0.089 0.000 1.004 134 I CB 2.526 40.567 38.000 0.067 0.000 1.309 134 I HN -0.120 nan 8.210 nan 0.000 0.449 135 H N 4.664 123.724 119.070 -0.017 0.000 2.469 135 H HA 0.719 5.275 4.556 -0.000 0.000 0.342 135 H C -1.214 174.066 175.328 -0.080 0.000 1.115 135 H CA -0.369 55.694 56.048 0.024 0.000 1.204 135 H CB 2.107 31.906 29.762 0.061 0.000 1.492 135 H HN 0.765 nan 8.280 nan 0.000 0.499 136 G N 2.341 110.720 108.800 -0.701 0.000 2.617 136 G HA2 0.291 4.251 3.960 -0.000 0.000 0.306 136 G HA3 0.291 4.251 3.960 -0.000 0.000 0.306 136 G C -0.927 173.634 174.900 -0.566 0.000 1.360 136 G CA -0.614 44.175 45.100 -0.519 0.000 0.983 136 G HN 0.604 nan 8.290 nan 0.000 0.496 137 S N 0.582 116.175 115.700 -0.178 0.000 2.558 137 S HA 0.041 4.511 4.470 -0.000 0.000 0.293 137 S C 1.132 175.725 174.600 -0.012 0.000 1.292 137 S CA 0.493 58.715 58.200 0.036 0.000 1.063 137 S CB 0.995 64.278 63.200 0.137 0.000 0.831 137 S HN 0.805 nan 8.310 nan 0.000 0.499 138 D N 0.329 120.749 120.400 0.034 0.000 2.348 138 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 138 D C 0.617 176.938 176.300 0.035 0.000 0.998 138 D CA 0.287 54.305 54.000 0.031 0.000 0.873 138 D CB -0.007 40.827 40.800 0.058 0.000 0.925 138 D HN 0.440 nan 8.370 nan 0.000 0.524 139 S N -1.340 114.385 115.700 0.043 0.000 2.611 139 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 139 S C 0.835 175.461 174.600 0.044 0.000 1.156 139 S CA -0.342 57.882 58.200 0.040 0.000 0.817 139 S CB 1.169 64.394 63.200 0.041 0.000 1.122 139 S HN 0.133 nan 8.310 nan 0.000 0.466 140 V N -1.087 118.850 119.914 0.038 0.000 2.427 140 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 140 V C 2.155 178.276 176.094 0.045 0.000 1.051 140 V CA 1.843 64.167 62.300 0.040 0.000 1.048 140 V CB -1.211 30.632 31.823 0.033 0.000 0.666 140 V HN 0.842 nan 8.190 nan 0.000 0.456 141 E N 1.289 121.513 120.200 0.041 0.000 2.051 141 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 141 E C 2.504 179.134 176.600 0.049 0.000 0.991 141 E CA 1.863 58.287 56.400 0.040 0.000 0.799 141 E CB -0.365 29.355 29.700 0.033 0.000 0.748 141 E HN 0.712 nan 8.360 nan 0.000 0.449 142 S N 0.983 116.718 115.700 0.059 0.000 2.368 142 S HA -0.134 4.335 4.470 -0.000 0.000 0.225 142 S C 2.119 176.782 174.600 0.105 0.000 1.030 142 S CA 1.008 59.254 58.200 0.076 0.000 0.999 142 S CB -0.213 63.041 63.200 0.091 0.000 0.844 142 S HN 0.393 nan 8.310 nan 0.000 0.459 143 A N 2.302 125.187 122.820 0.109 0.000 1.873 143 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 143 A C 2.169 179.820 177.584 0.113 0.000 1.193 143 A CA 1.585 53.702 52.037 0.134 0.000 0.629 143 A CB -0.586 18.472 19.000 0.098 0.000 0.826 143 A HN 0.426 nan 8.150 nan 0.000 0.447 144 R N -1.169 119.378 120.500 0.077 0.000 2.091 144 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 144 R C 2.563 178.898 176.300 0.058 0.000 1.136 144 R CA 1.585 57.722 56.100 0.062 0.000 0.959 144 R CB -0.345 29.981 30.300 0.044 0.000 0.856 144 R HN 0.632 nan 8.270 nan 0.000 0.437 145 R N 1.401 121.933 120.500 0.053 0.000 2.073 145 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 145 R C 1.707 178.034 176.300 0.044 0.000 1.134 145 R CA 1.759 57.883 56.100 0.040 0.000 0.952 145 R CB 0.028 30.345 30.300 0.029 0.000 0.850 145 R HN 0.272 nan 8.270 nan 0.000 0.433 146 E N 0.200 120.436 120.200 0.060 0.000 2.107 146 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 146 E C 2.007 178.572 176.600 -0.059 0.000 0.982 146 E CA 0.755 57.163 56.400 0.013 0.000 0.809 146 E CB 0.057 29.775 29.700 0.029 0.000 0.756 146 E HN 0.293 nan 8.360 nan 0.000 0.459 147 I N 1.447 122.057 120.570 0.066 0.000 2.127 147 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 147 I C 2.479 178.705 176.117 0.182 0.000 1.075 147 I CA 1.461 62.863 61.300 0.170 0.000 1.334 147 I CB -1.461 36.626 38.000 0.145 0.000 1.040 147 I HN 0.047 nan 8.210 nan 0.000 0.405 148 A N 0.339 123.221 122.820 0.104 0.000 1.969 148 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 148 A C 2.312 179.918 177.584 0.038 0.000 1.169 148 A CA 1.169 53.252 52.037 0.076 0.000 0.635 148 A CB -0.789 18.236 19.000 0.042 0.000 0.810 148 A HN 0.377 nan 8.150 nan 0.000 0.445 149 L N -1.878 119.353 121.223 0.014 0.000 2.017 149 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 149 L C 2.001 178.753 176.870 -0.197 0.000 1.073 149 L CA 1.882 56.666 54.840 -0.093 0.000 0.745 149 L CB -0.577 41.425 42.059 -0.094 0.000 0.894 149 L HN 0.581 nan 8.230 nan 0.000 0.432 150 W N -2.082 119.035 121.300 -0.305 0.000 2.704 150 W HA 0.197 4.856 4.660 -0.000 0.000 0.266 150 W C 0.349 176.564 176.519 -0.506 0.000 1.266 150 W CA -0.212 56.861 57.345 -0.453 0.000 1.377 150 W CB -0.012 29.044 29.460 -0.674 0.000 1.082 150 W HN -0.146 nan 8.180 nan 0.000 0.608 151 F N 0.124 120.143 119.950 0.115 0.000 2.546 151 F HA 0.482 5.009 4.527 0.001 0.000 0.320 151 F C 0.621 176.443 175.800 0.036 0.000 1.076 151 F CA -1.513 56.537 58.000 0.084 0.000 0.928 151 F CB 1.167 40.226 39.000 0.098 0.000 1.189 151 F HN -0.560 nan 8.300 nan 0.000 0.465 152 R N 0.809 121.447 120.500 0.229 0.000 2.531 152 R HA 0.516 4.856 4.340 -0.000 0.000 0.273 152 R C 0.981 177.364 176.300 0.137 0.000 1.070 152 R CA -0.014 56.166 56.100 0.133 0.000 1.112 152 R CB 0.882 31.233 30.300 0.084 0.000 1.049 152 R HN 0.874 nan 8.270 nan 0.000 0.508 153 A N 2.143 125.013 122.820 0.083 0.000 1.917 153 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 153 A C 1.459 179.074 177.584 0.051 0.000 1.182 153 A CA 2.323 54.395 52.037 0.059 0.000 0.633 153 A CB -0.794 18.229 19.000 0.038 0.000 0.819 153 A HN 0.960 nan 8.150 nan 0.000 0.448 154 D N -0.949 119.484 120.400 0.055 0.000 2.371 154 D HA -0.064 4.576 4.640 -0.000 0.000 0.221 154 D C 1.306 177.640 176.300 0.057 0.000 0.986 154 D CA 1.040 55.068 54.000 0.047 0.000 0.899 154 D CB -0.219 40.605 40.800 0.040 0.000 0.902 154 D HN 0.635 nan 8.370 nan 0.000 0.530 155 E N -0.189 120.065 120.200 0.090 0.000 2.479 155 E HA 0.145 4.494 4.350 -0.000 0.000 0.193 155 E C -0.006 176.583 176.600 -0.019 0.000 1.049 155 E CA -0.077 56.388 56.400 0.109 0.000 0.870 155 E CB 0.342 30.231 29.700 0.315 0.000 0.944 155 E HN 0.435 nan 8.360 nan 0.000 0.492 156 L N 2.296 123.498 121.223 -0.035 0.000 2.262 156 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 156 L C -0.429 176.426 176.870 -0.025 0.000 1.035 156 L CA -0.430 54.356 54.840 -0.090 0.000 0.820 156 L CB 0.725 42.739 42.059 -0.075 0.000 1.204 156 L HN -0.091 nan 8.230 nan 0.000 0.424 157 L N 2.654 123.874 121.223 -0.006 0.000 2.309 157 L HA 0.499 4.838 4.340 -0.000 0.000 0.282 157 L C -0.497 176.451 176.870 0.130 0.000 1.036 157 L CA -0.541 54.344 54.840 0.074 0.000 0.806 157 L CB 1.971 44.087 42.059 0.095 0.000 1.220 157 L HN 0.622 nan 8.230 nan 0.000 0.429 158 C N 3.140 122.513 119.300 0.122 0.000 2.295 158 C HA 0.627 5.087 4.460 -0.000 0.000 0.331 158 C C -0.419 174.700 174.990 0.216 0.000 1.280 158 C CA -0.682 58.392 59.018 0.094 0.000 1.746 158 C CB -0.016 27.753 27.740 0.047 0.000 2.328 158 C HN 0.838 nan 8.230 nan 0.000 0.521 159 W N 1.973 123.273 121.300 0.001 0.000 3.138 159 W HA 0.521 5.180 4.660 -0.001 0.000 0.331 159 W C -0.862 175.671 176.519 0.023 0.000 1.166 159 W CA -0.992 56.358 57.345 0.008 0.000 1.212 159 W CB 0.644 30.104 29.460 0.000 0.000 1.399 159 W HN 0.727 nan 8.180 nan 0.000 0.514 160 E N 2.551 122.878 120.200 0.211 0.000 2.104 160 E HA -0.012 4.338 4.350 -0.000 0.000 0.278 160 E C -0.497 176.229 176.600 0.210 0.000 1.127 160 E CA -0.121 56.342 56.400 0.106 0.000 0.897 160 E CB 0.478 30.240 29.700 0.103 0.000 1.043 160 E HN 0.296 nan 8.360 nan 0.000 0.410 161 D N 3.208 123.614 120.400 0.011 0.000 2.338 161 D HA 0.023 4.663 4.640 -0.000 0.000 0.255 161 D C 0.391 176.797 176.300 0.176 0.000 1.237 161 D CA 0.158 54.232 54.000 0.123 0.000 0.883 161 D CB 1.094 41.807 40.800 -0.145 0.000 1.087 161 D HN 0.292 nan 8.370 nan 0.000 0.485 162 S N 2.820 118.668 115.700 0.246 0.000 2.400 162 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 162 S C 1.562 176.310 174.600 0.248 0.000 1.025 162 S CA 1.228 59.554 58.200 0.210 0.000 0.993 162 S CB -0.005 63.315 63.200 0.200 0.000 0.808 162 S HN 0.674 nan 8.310 nan 0.000 0.478 163 A N 0.712 123.694 122.820 0.271 0.000 2.415 163 A HA 0.515 4.835 4.320 -0.000 0.000 0.248 163 A C 1.881 179.619 177.584 0.257 0.000 1.299 163 A CA 0.500 52.751 52.037 0.357 0.000 0.899 163 A CB -0.582 18.596 19.000 0.297 0.000 0.997 163 A HN 0.448 nan 8.150 nan 0.000 0.506 164 G N -0.384 108.520 108.800 0.173 0.000 2.442 164 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 164 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 164 G C 1.372 176.340 174.900 0.113 0.000 1.141 164 G CA 1.365 46.556 45.100 0.151 0.000 0.763 164 G HN 0.790 nan 8.290 nan 0.000 0.554 165 H N -1.102 117.891 119.070 -0.128 0.000 2.521 165 H HA -0.025 4.533 4.556 0.002 0.000 0.286 165 H C 1.541 176.552 175.328 -0.529 0.000 1.034 165 H CA 0.842 56.662 56.048 -0.381 0.000 1.278 165 H CB -0.180 29.222 29.762 -0.599 0.000 1.386 165 H HN 0.566 nan 8.280 nan 0.000 0.567 166 W N -0.559 120.654 121.300 -0.145 0.000 3.220 166 W HA 0.275 4.936 4.660 0.001 0.000 0.328 166 W C 1.104 177.498 176.519 -0.208 0.000 1.205 166 W CA -0.257 56.959 57.345 -0.215 0.000 1.773 166 W CB 0.606 30.005 29.460 -0.101 0.000 1.086 166 W HN 0.135 nan 8.180 nan 0.000 0.622 167 L N -1.774 119.389 121.223 -0.101 0.000 2.609 167 L HA 0.236 4.576 4.340 -0.000 0.000 0.230 167 L C -0.369 176.136 176.870 -0.609 0.000 1.064 167 L CA 0.268 54.891 54.840 -0.362 0.000 0.873 167 L CB 0.206 41.986 42.059 -0.463 0.000 1.139 167 L HN -0.204 nan 8.230 nan 0.000 0.490 168 Y N 0.078 120.317 120.300 -0.102 0.000 2.446 168 Y HA 0.546 5.095 4.550 -0.000 0.000 0.345 168 Y C -0.034 175.799 175.900 -0.112 0.000 0.984 168 Y CA -1.382 56.664 58.100 -0.090 0.000 1.058 168 Y CB 1.505 39.921 38.460 -0.074 0.000 1.220 168 Y HN 0.017 nan 8.280 nan 0.000 0.455 169 E N 0.000 120.252 120.200 0.087 0.000 2.725 169 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 169 E CA 0.000 56.419 56.400 0.032 0.000 0.976 169 E CB 0.000 29.718 29.700 0.031 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440