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 1m44_1_B DATA FIRST_RESID 2 DATA SEQUENCE HTQVHTARLV HTADLDSETR QDIRQMVTGA FAGDFTETDW EHTLGGMHAL DATA SEQUENCE IWHHGAIIAH AAVIQRRLIY RGNALRCGYV EGVAVRADWR GQRLVSALLD DATA SEQUENCE AVEQVMRGAY QLGALSSSAR ARRLYASRGW LPWHGPTSVL APTGPVRTPD DATA SEQUENCE DDGTVFVLPI DISLDTSAEL MCDWRAGDVW 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.331 175.328 0.005 0.000 0.993 2 H CA 0.000 56.051 56.048 0.004 0.000 1.023 2 H CB 0.000 29.764 29.762 0.004 0.000 1.292 3 T N 3.607 118.243 114.554 0.137 0.000 2.832 3 T HA 0.203 4.511 4.350 -0.069 0.000 0.296 3 T C 0.369 175.108 174.700 0.066 0.000 0.968 3 T CA -0.466 61.682 62.100 0.080 0.000 1.107 3 T CB 0.615 69.517 68.868 0.056 0.000 0.916 3 T HN 0.253 nan 8.240 nan 0.000 0.517 4 Q N 2.327 122.156 119.800 0.048 0.000 2.340 4 Q HA 0.502 4.801 4.340 -0.069 0.000 0.259 4 Q C -1.021 174.978 176.000 -0.001 0.000 0.964 4 Q CA -0.629 55.178 55.803 0.008 0.000 0.900 4 Q CB 1.756 30.520 28.738 0.045 0.000 1.228 4 Q HN 0.354 nan 8.270 nan 0.000 0.449 5 V N 3.061 122.936 119.914 -0.064 0.000 2.444 5 V HA 0.306 4.385 4.120 -0.069 0.000 0.294 5 V C -0.868 175.165 176.094 -0.102 0.000 1.022 5 V CA -0.797 61.489 62.300 -0.023 0.000 0.850 5 V CB 1.378 33.204 31.823 0.004 0.000 0.992 5 V HN 0.738 nan 8.190 nan 0.000 0.426 6 H N 1.883 120.982 119.070 0.048 0.000 2.469 6 H HA 0.730 5.244 4.556 -0.070 0.000 0.342 6 H C 0.257 175.603 175.328 0.031 0.000 1.115 6 H CA -0.197 55.873 56.048 0.036 0.000 1.204 6 H CB 1.858 31.630 29.762 0.017 0.000 1.492 6 H HN 0.807 nan 8.280 nan 0.000 0.499 7 T N -0.112 114.537 114.554 0.157 0.000 2.916 7 T HA 0.792 5.100 4.350 -0.069 0.000 0.292 7 T C -0.091 174.674 174.700 0.108 0.000 1.055 7 T CA -1.124 61.041 62.100 0.108 0.000 1.009 7 T CB 1.733 70.649 68.868 0.080 0.000 1.118 7 T HN 0.645 nan 8.240 nan 0.000 0.497 8 A N 1.582 124.448 122.820 0.076 0.000 2.302 8 A HA 0.711 4.989 4.320 -0.069 0.000 0.285 8 A C 0.277 177.926 177.584 0.109 0.000 1.105 8 A CA -0.832 51.244 52.037 0.066 0.000 0.816 8 A CB 0.349 19.357 19.000 0.013 0.000 1.067 8 A HN 0.835 nan 8.150 nan 0.000 0.489 9 R N 0.482 121.078 120.500 0.159 0.000 2.532 9 R HA 0.549 4.847 4.340 -0.069 0.000 0.295 9 R C -1.271 175.116 176.300 0.145 0.000 0.968 9 R CA -0.528 55.689 56.100 0.195 0.000 0.916 9 R CB 1.397 31.903 30.300 0.343 0.000 1.124 9 R HN 0.659 nan 8.270 nan 0.000 0.463 10 L N 2.996 124.296 121.223 0.127 0.000 2.282 10 L HA 0.472 4.770 4.340 -0.069 0.000 0.288 10 L C -0.799 176.162 176.870 0.151 0.000 1.033 10 L CA -0.740 54.168 54.840 0.114 0.000 0.807 10 L CB 1.695 43.807 42.059 0.089 0.000 1.209 10 L HN 0.259 nan 8.230 nan 0.000 0.423 11 V N 2.388 122.408 119.914 0.176 0.000 2.577 11 V HA 0.285 4.364 4.120 -0.069 0.000 0.303 11 V C -0.115 176.123 176.094 0.239 0.000 1.042 11 V CA -0.793 61.632 62.300 0.207 0.000 0.872 11 V CB 1.713 33.668 31.823 0.220 0.000 0.998 11 V HN 0.632 nan 8.190 nan 0.000 0.423 12 H N 2.418 121.588 119.070 0.166 0.000 2.771 12 H HA 0.093 4.607 4.556 -0.069 0.000 0.364 12 H C 1.215 176.679 175.328 0.227 0.000 1.133 12 H CA 0.948 57.104 56.048 0.180 0.000 1.423 12 H CB 1.750 31.579 29.762 0.112 0.000 1.425 12 H HN 0.797 nan 8.280 nan 0.000 0.606 13 T N 3.618 118.115 114.554 -0.096 0.000 2.653 13 T HA -0.235 4.074 4.350 -0.069 0.000 0.268 13 T C 1.999 176.821 174.700 0.203 0.000 1.035 13 T CA 1.859 64.025 62.100 0.111 0.000 1.154 13 T CB -0.413 68.496 68.868 0.069 0.000 0.862 13 T HN 0.702 nan 8.240 nan 0.000 0.441 14 A N 1.321 124.412 122.820 0.453 0.000 2.125 14 A HA -0.102 4.177 4.320 -0.069 0.000 0.219 14 A C 1.745 179.437 177.584 0.181 0.000 1.156 14 A CA 1.327 53.529 52.037 0.275 0.000 0.671 14 A CB -0.261 18.875 19.000 0.226 0.000 0.794 14 A HN 0.375 nan 8.150 nan 0.000 0.459 15 D N -0.647 119.872 120.400 0.199 0.000 2.369 15 D HA 0.196 4.794 4.640 -0.069 0.000 0.211 15 D C -0.013 176.358 176.300 0.119 0.000 1.077 15 D CA 0.060 54.144 54.000 0.140 0.000 0.842 15 D CB 0.142 41.030 40.800 0.148 0.000 0.947 15 D HN 0.368 nan 8.370 nan 0.000 0.509 16 L N 2.405 123.691 121.223 0.105 0.000 2.319 16 L HA 0.130 4.428 4.340 -0.069 0.000 0.280 16 L C 0.584 177.503 176.870 0.082 0.000 1.099 16 L CA -0.736 54.152 54.840 0.080 0.000 0.828 16 L CB 0.630 42.701 42.059 0.019 0.000 1.150 16 L HN -0.084 nan 8.230 nan 0.000 0.442 17 D N 0.850 121.300 120.400 0.083 0.000 2.411 17 D HA 0.080 4.678 4.640 -0.069 0.000 0.251 17 D C 1.171 177.510 176.300 0.065 0.000 1.201 17 D CA -0.257 53.784 54.000 0.068 0.000 0.996 17 D CB 0.638 41.473 40.800 0.058 0.000 1.101 17 D HN 0.479 nan 8.370 nan 0.000 0.504 18 S N -0.731 115.000 115.700 0.053 0.000 2.370 18 S HA -0.322 4.106 4.470 -0.069 0.000 0.226 18 S C 1.689 176.308 174.600 0.032 0.000 1.033 18 S CA 1.430 59.656 58.200 0.044 0.000 1.011 18 S CB -0.765 62.454 63.200 0.031 0.000 0.852 18 S HN 0.707 nan 8.310 nan 0.000 0.457 19 E N 1.054 121.274 120.200 0.034 0.000 2.077 19 E HA -0.151 4.157 4.350 -0.069 0.000 0.193 19 E C 1.777 178.401 176.600 0.041 0.000 0.989 19 E CA 1.670 58.087 56.400 0.029 0.000 0.800 19 E CB -0.402 29.320 29.700 0.036 0.000 0.746 19 E HN 0.648 nan 8.360 nan 0.000 0.452 20 T N 0.442 115.040 114.554 0.072 0.000 2.857 20 T HA -0.035 4.274 4.350 -0.069 0.000 0.266 20 T C 1.810 176.533 174.700 0.038 0.000 1.048 20 T CA 0.865 63.021 62.100 0.093 0.000 1.139 20 T CB -0.122 68.840 68.868 0.156 0.000 0.874 20 T HN 0.173 nan 8.240 nan 0.000 0.455 21 R N 0.892 121.422 120.500 0.051 0.000 2.081 21 R HA -0.092 4.206 4.340 -0.069 0.000 0.235 21 R C 2.667 178.917 176.300 -0.083 0.000 1.131 21 R CA 1.350 57.502 56.100 0.088 0.000 0.960 21 R CB -0.272 30.135 30.300 0.178 0.000 0.856 21 R HN 0.469 nan 8.270 nan 0.000 0.436 22 Q N 0.773 120.520 119.800 -0.088 0.000 2.050 22 Q HA -0.211 4.087 4.340 -0.069 0.000 0.202 22 Q C 1.562 177.462 176.000 -0.168 0.000 0.980 22 Q CA 1.933 57.640 55.803 -0.160 0.000 0.840 22 Q CB -0.056 28.626 28.738 -0.094 0.000 0.898 22 Q HN 0.136 nan 8.270 nan 0.000 0.424 23 D N 0.013 120.354 120.400 -0.098 0.000 2.117 23 D HA -0.135 4.464 4.640 -0.069 0.000 0.197 23 D C 1.806 178.012 176.300 -0.157 0.000 0.987 23 D CA 1.147 55.090 54.000 -0.094 0.000 0.829 23 D CB -0.140 40.645 40.800 -0.025 0.000 0.961 23 D HN 0.368 nan 8.370 nan 0.000 0.460 24 I N 0.002 120.474 120.570 -0.164 0.000 2.163 24 I HA -0.246 3.883 4.170 -0.069 0.000 0.243 24 I C 2.701 178.635 176.117 -0.304 0.000 1.085 24 I CA 0.995 62.162 61.300 -0.220 0.000 1.347 24 I CB -0.274 37.638 38.000 -0.146 0.000 1.044 24 I HN -0.010 nan 8.210 nan 0.000 0.408 25 R N 0.736 120.982 120.500 -0.423 0.000 2.081 25 R HA -0.252 4.046 4.340 -0.069 0.000 0.235 25 R C 2.386 178.489 176.300 -0.329 0.000 1.131 25 R CA 1.852 57.629 56.100 -0.539 0.000 0.960 25 R CB -0.252 29.432 30.300 -1.027 0.000 0.856 25 R HN 0.426 nan 8.270 nan 0.000 0.436 26 Q N -0.173 119.465 119.800 -0.271 0.000 2.050 26 Q HA -0.220 4.079 4.340 -0.069 0.000 0.202 26 Q C 2.113 177.990 176.000 -0.206 0.000 0.980 26 Q CA 1.663 57.350 55.803 -0.192 0.000 0.840 26 Q CB -0.085 28.567 28.738 -0.143 0.000 0.898 26 Q HN 0.322 nan 8.270 nan 0.000 0.424 27 M N 0.216 119.678 119.600 -0.230 0.000 2.132 27 M HA -0.116 4.323 4.480 -0.069 0.000 0.263 27 M C 2.038 178.115 176.300 -0.371 0.000 1.065 27 M CA 1.150 56.306 55.300 -0.240 0.000 1.122 27 M CB -0.366 32.106 32.600 -0.213 0.000 1.365 27 M HN 0.221 nan 8.290 nan 0.000 0.411 28 V N 0.325 119.927 119.914 -0.519 0.000 2.343 28 V HA -0.266 3.812 4.120 -0.069 0.000 0.247 28 V C 2.338 177.836 176.094 -0.993 0.000 1.051 28 V CA 2.220 63.967 62.300 -0.922 0.000 1.036 28 V CB -1.337 29.803 31.823 -1.138 0.000 0.654 28 V HN 0.502 nan 8.190 nan 0.000 0.451 29 T N 0.393 114.607 114.554 -0.566 0.000 2.720 29 T HA -0.153 4.155 4.350 -0.069 0.000 0.268 29 T C 1.895 176.497 174.700 -0.163 0.000 1.037 29 T CA 1.669 63.639 62.100 -0.217 0.000 1.144 29 T CB -0.668 68.181 68.868 -0.032 0.000 0.864 29 T HN 0.633 nan 8.240 nan 0.000 0.444 30 G N 0.909 109.596 108.800 -0.187 0.000 2.408 30 G HA2 -0.008 3.911 3.960 -0.069 0.000 0.217 30 G HA3 -0.008 3.911 3.960 -0.069 0.000 0.217 30 G C 1.795 176.632 174.900 -0.105 0.000 1.150 30 G CA 0.797 45.832 45.100 -0.109 0.000 0.776 30 G HN 0.585 nan 8.290 nan 0.000 0.542 31 A N 0.182 122.861 122.820 -0.235 0.000 2.019 31 A HA 0.201 4.479 4.320 -0.069 0.000 0.219 31 A C 1.571 179.218 177.584 0.105 0.000 1.164 31 A CA 0.855 52.791 52.037 -0.168 0.000 0.644 31 A CB -0.303 18.471 19.000 -0.376 0.000 0.805 31 A HN 0.280 nan 8.150 nan 0.000 0.449 32 F N -1.265 118.643 119.950 -0.070 0.000 2.641 32 F HA 0.510 4.996 4.527 -0.068 0.000 0.302 32 F C 1.530 177.336 175.800 0.010 0.000 1.098 32 F CA -0.901 57.087 58.000 -0.019 0.000 1.318 32 F CB -1.022 37.978 39.000 0.001 0.000 1.035 32 F HN 0.340 nan 8.300 nan 0.000 0.551 33 A N 0.103 123.014 122.820 0.152 0.000 2.783 33 A HA 0.013 4.292 4.320 -0.069 0.000 0.292 33 A C 1.829 179.471 177.584 0.097 0.000 1.495 33 A CA 1.322 53.414 52.037 0.093 0.000 0.787 33 A CB -1.888 17.162 19.000 0.083 0.000 1.017 33 A HN 1.490 nan 8.150 nan 0.000 0.516 34 G N -1.494 107.375 108.800 0.115 0.000 2.217 34 G HA2 -0.183 3.735 3.960 -0.069 0.000 0.246 34 G HA3 -0.183 3.735 3.960 -0.069 0.000 0.246 34 G C 0.065 175.068 174.900 0.171 0.000 0.990 34 G CA 0.901 46.071 45.100 0.116 0.000 0.627 34 G HN 1.618 nan 8.290 nan 0.000 0.522 35 D N 0.137 120.669 120.400 0.220 0.000 2.558 35 D HA 0.507 5.105 4.640 -0.069 0.000 0.221 35 D C -0.866 175.674 176.300 0.401 0.000 1.143 35 D CA -0.477 53.655 54.000 0.220 0.000 1.010 35 D CB -0.698 40.190 40.800 0.146 0.000 1.068 35 D HN 0.121 nan 8.370 nan 0.000 0.511 36 F N 2.370 122.413 119.950 0.155 0.000 3.164 36 F HA 0.202 4.687 4.527 -0.070 0.000 0.375 36 F C -0.283 175.579 175.800 0.102 0.000 1.257 36 F CA -0.770 57.349 58.000 0.199 0.000 1.171 36 F CB 0.551 39.683 39.000 0.219 0.000 1.588 36 F HN 0.006 nan 8.300 nan 0.000 0.604 37 T N 0.432 114.887 114.554 -0.166 0.000 2.788 37 T HA 0.258 4.567 4.350 -0.069 0.000 0.280 37 T C 1.094 175.614 174.700 -0.300 0.000 0.984 37 T CA -0.094 61.897 62.100 -0.182 0.000 0.972 37 T CB 1.391 70.185 68.868 -0.123 0.000 1.039 37 T HN 0.536 nan 8.240 nan 0.000 0.530 38 E N 0.335 120.432 120.200 -0.172 0.000 2.058 38 E HA -0.151 4.157 4.350 -0.069 0.000 0.194 38 E C 2.347 178.843 176.600 -0.173 0.000 0.997 38 E CA 2.442 58.772 56.400 -0.117 0.000 0.801 38 E CB -0.940 28.720 29.700 -0.067 0.000 0.746 38 E HN 0.917 nan 8.360 nan 0.000 0.450 39 T N -1.678 112.723 114.554 -0.255 0.000 2.867 39 T HA -0.118 4.190 4.350 -0.069 0.000 0.268 39 T C 1.429 175.687 174.700 -0.737 0.000 1.057 39 T CA 1.243 63.078 62.100 -0.441 0.000 1.136 39 T CB -0.329 68.303 68.868 -0.392 0.000 0.874 39 T HN 0.015 nan 8.240 nan 0.000 0.466 40 D N 0.258 120.329 120.400 -0.548 0.000 2.117 40 D HA -0.098 4.500 4.640 -0.069 0.000 0.197 40 D C 1.663 177.693 176.300 -0.449 0.000 0.987 40 D CA 1.034 54.753 54.000 -0.468 0.000 0.829 40 D CB -0.529 40.020 40.800 -0.418 0.000 0.961 40 D HN 0.623 nan 8.370 nan 0.000 0.460 41 W N 2.058 122.858 121.300 -0.834 0.000 2.358 41 W HA -0.153 4.465 4.660 -0.069 0.000 0.303 41 W C 1.911 178.342 176.519 -0.146 0.000 1.208 41 W CA 0.887 57.963 57.345 -0.449 0.000 1.274 41 W CB 0.067 29.302 29.460 -0.376 0.000 1.138 41 W HN -0.070 nan 8.180 nan 0.000 0.515 42 E N 0.230 120.234 120.200 -0.327 0.000 2.118 42 E HA -0.268 4.040 4.350 -0.069 0.000 0.195 42 E C 1.743 178.226 176.600 -0.194 0.000 0.992 42 E CA 1.609 57.818 56.400 -0.319 0.000 0.804 42 E CB -0.841 28.746 29.700 -0.189 0.000 0.741 42 E HN 0.570 nan 8.360 nan 0.000 0.458 43 H N -0.857 118.105 119.070 -0.181 0.000 2.521 43 H HA -0.053 4.462 4.556 -0.069 0.000 0.286 43 H C 1.950 177.221 175.328 -0.095 0.000 1.034 43 H CA 1.295 57.271 56.048 -0.120 0.000 1.278 43 H CB 0.170 29.899 29.762 -0.056 0.000 1.386 43 H HN 0.233 nan 8.280 nan 0.000 0.567 44 T N -0.992 113.550 114.554 -0.021 0.000 3.148 44 T HA 0.116 4.424 4.350 -0.069 0.000 0.253 44 T C 0.589 175.190 174.700 -0.165 0.000 1.134 44 T CA -0.082 62.003 62.100 -0.025 0.000 1.051 44 T CB -0.168 68.757 68.868 0.096 0.000 0.959 44 T HN 0.069 nan 8.240 nan 0.000 0.525 45 L N 0.523 121.596 121.223 -0.249 0.000 2.343 45 L HA 0.664 4.963 4.340 -0.069 0.000 0.275 45 L C 1.469 178.266 176.870 -0.122 0.000 1.056 45 L CA -0.014 54.704 54.840 -0.203 0.000 0.804 45 L CB 1.380 43.265 42.059 -0.290 0.000 1.203 45 L HN 0.397 nan 8.230 nan 0.000 0.440 46 G N 1.266 110.012 108.800 -0.089 0.000 2.336 46 G HA2 -0.125 3.793 3.960 -0.069 0.000 0.194 46 G HA3 -0.125 3.793 3.960 -0.069 0.000 0.194 46 G C 0.191 175.030 174.900 -0.102 0.000 0.999 46 G CA -0.225 44.848 45.100 -0.045 0.000 0.669 46 G HN 1.018 nan 8.290 nan 0.000 0.482 47 G N -0.535 108.106 108.800 -0.266 0.000 3.264 47 G HA2 0.644 4.563 3.960 -0.069 0.000 0.168 47 G HA3 0.644 4.563 3.960 -0.069 0.000 0.168 47 G C -0.272 174.334 174.900 -0.490 0.000 1.145 47 G CA -0.489 44.441 45.100 -0.284 0.000 0.855 47 G HN 0.190 nan 8.290 nan 0.000 0.629 48 M N 1.434 120.877 119.600 -0.263 0.000 2.363 48 M HA 0.423 4.861 4.480 -0.069 0.000 0.343 48 M C -0.932 175.195 176.300 -0.288 0.000 1.165 48 M CA -0.458 54.748 55.300 -0.157 0.000 1.046 48 M CB 1.190 33.790 32.600 0.000 0.000 1.648 48 M HN 0.423 nan 8.290 nan 0.000 0.452 49 H N 0.993 120.037 119.070 -0.043 0.000 2.489 49 H HA 0.611 5.126 4.556 -0.069 0.000 0.343 49 H C -0.613 174.662 175.328 -0.089 0.000 1.086 49 H CA -0.666 55.342 56.048 -0.067 0.000 1.198 49 H CB 1.605 31.404 29.762 0.061 0.000 1.490 49 H HN 0.777 nan 8.280 nan 0.000 0.504 50 A N 4.855 127.616 122.820 -0.099 0.000 2.289 50 A HA 0.567 4.845 4.320 -0.069 0.000 0.298 50 A C -0.347 177.148 177.584 -0.149 0.000 1.208 50 A CA -0.499 51.488 52.037 -0.082 0.000 0.845 50 A CB 0.262 19.205 19.000 -0.095 0.000 1.125 50 A HN 0.598 nan 8.150 nan 0.000 0.517 51 L N 3.050 124.179 121.223 -0.156 0.000 2.401 51 L HA 0.623 4.921 4.340 -0.069 0.000 0.266 51 L C -0.844 175.786 176.870 -0.401 0.000 0.991 51 L CA -0.370 54.224 54.840 -0.409 0.000 0.818 51 L CB 2.042 43.660 42.059 -0.735 0.000 1.321 51 L HN 0.580 nan 8.230 nan 0.000 0.413 52 I N 1.163 121.456 120.570 -0.463 0.000 2.533 52 I HA 0.425 4.553 4.170 -0.069 0.000 0.290 52 I C -0.932 175.023 176.117 -0.270 0.000 1.056 52 I CA -0.481 60.699 61.300 -0.200 0.000 1.057 52 I CB 2.298 40.187 38.000 -0.185 0.000 1.240 52 I HN 0.466 nan 8.210 nan 0.000 0.423 53 W N 2.947 124.176 121.300 -0.119 0.000 2.762 53 W HA 0.490 5.109 4.660 -0.068 0.000 0.355 53 W C -0.723 175.707 176.519 -0.148 0.000 1.124 53 W CA -0.606 56.665 57.345 -0.123 0.000 1.141 53 W CB 1.974 31.401 29.460 -0.055 0.000 1.432 53 W HN 0.473 nan 8.180 nan 0.000 0.586 54 H N -0.443 118.648 119.070 0.035 0.000 3.017 54 H HA 0.212 4.727 4.556 -0.069 0.000 0.340 54 H C -0.166 175.219 175.328 0.095 0.000 1.014 54 H CA -0.387 55.605 56.048 -0.094 0.000 1.341 54 H CB 0.206 29.735 29.762 -0.387 0.000 1.739 54 H HN 0.477 nan 8.280 nan 0.000 0.506 55 H N 3.550 122.358 119.070 -0.437 0.000 2.741 55 H HA -0.157 4.357 4.556 -0.069 0.000 0.305 55 H C 1.527 176.788 175.328 -0.112 0.000 1.169 55 H CA 1.897 57.757 56.048 -0.313 0.000 1.144 55 H CB -1.494 28.028 29.762 -0.399 0.000 1.397 55 H HN 1.209 nan 8.280 nan 0.000 0.409 56 G N -2.216 106.620 108.800 0.061 0.000 2.184 56 G HA2 -0.096 3.822 3.960 -0.069 0.000 0.264 56 G HA3 -0.096 3.822 3.960 -0.069 0.000 0.264 56 G C 0.452 175.497 174.900 0.243 0.000 0.975 56 G CA 0.662 45.792 45.100 0.051 0.000 0.642 56 G HN 1.321 nan 8.290 nan 0.000 0.536 57 A N 0.369 123.344 122.820 0.258 0.000 2.324 57 A HA 0.767 5.046 4.320 -0.069 0.000 0.330 57 A C 0.443 178.124 177.584 0.163 0.000 1.165 57 A CA -0.741 51.424 52.037 0.215 0.000 0.813 57 A CB 0.833 19.905 19.000 0.121 0.000 1.197 57 A HN 0.514 nan 8.150 nan 0.000 0.484 58 I N 3.233 123.789 120.570 -0.023 0.000 2.598 58 I HA 0.018 4.146 4.170 -0.069 0.000 0.284 58 I C 0.978 176.955 176.117 -0.234 0.000 1.140 58 I CA 0.638 61.749 61.300 -0.314 0.000 1.420 58 I CB 0.569 38.356 38.000 -0.355 0.000 1.387 58 I HN 0.772 nan 8.210 nan 0.000 0.553 59 I N 2.832 123.214 120.570 -0.313 0.000 4.288 59 I HA 0.540 4.668 4.170 -0.069 0.000 0.331 59 I C 0.518 176.475 176.117 -0.266 0.000 1.322 59 I CA -0.084 61.022 61.300 -0.322 0.000 1.149 59 I CB 0.668 38.261 38.000 -0.678 0.000 1.112 59 I HN 0.464 nan 8.210 nan 0.000 0.403 60 A N 0.800 123.459 122.820 -0.268 0.000 2.589 60 A HA 0.725 5.004 4.320 -0.069 0.000 0.296 60 A C -1.635 175.859 177.584 -0.151 0.000 1.062 60 A CA -0.367 51.561 52.037 -0.182 0.000 0.686 60 A CB 1.210 20.105 19.000 -0.175 0.000 1.282 60 A HN 0.422 nan 8.150 nan 0.000 0.404 61 H N 0.633 119.595 119.070 -0.179 0.000 3.046 61 H HA 0.772 5.287 4.556 -0.069 0.000 0.363 61 H C -1.505 173.785 175.328 -0.063 0.000 1.203 61 H CA 0.141 56.109 56.048 -0.132 0.000 1.169 61 H CB 2.034 31.720 29.762 -0.126 0.000 1.851 61 H HN 1.527 nan 8.280 nan 0.000 0.546 62 A N 2.524 124.804 122.820 -0.900 0.000 2.547 62 A HA 0.727 5.005 4.320 -0.069 0.000 0.297 62 A C -1.532 175.637 177.584 -0.692 0.000 1.056 62 A CA -0.024 51.656 52.037 -0.594 0.000 0.688 62 A CB 1.482 20.350 19.000 -0.219 0.000 1.282 62 A HN 0.857 nan 8.150 nan 0.000 0.400 63 A N 0.475 123.074 122.820 -0.368 0.000 2.355 63 A HA 0.832 5.110 4.320 -0.069 0.000 0.324 63 A C -0.879 176.601 177.584 -0.174 0.000 1.117 63 A CA -0.536 51.322 52.037 -0.297 0.000 0.785 63 A CB 1.615 20.494 19.000 -0.201 0.000 1.254 63 A HN 2.121 nan 8.150 nan 0.000 0.453 64 V N 3.774 123.580 119.914 -0.180 0.000 2.443 64 V HA 0.668 4.746 4.120 -0.069 0.000 0.293 64 V C -1.025 175.008 176.094 -0.102 0.000 1.021 64 V CA -0.532 61.713 62.300 -0.091 0.000 0.848 64 V CB 0.867 32.686 31.823 -0.006 0.000 0.998 64 V HN 0.979 nan 8.190 nan 0.000 0.424 65 I N 3.535 124.047 120.570 -0.096 0.000 2.750 65 I HA 0.632 4.760 4.170 -0.069 0.000 0.308 65 I C -0.329 175.697 176.117 -0.152 0.000 1.016 65 I CA -0.659 60.585 61.300 -0.093 0.000 1.098 65 I CB 1.719 39.672 38.000 -0.079 0.000 1.279 65 I HN 0.723 nan 8.210 nan 0.000 0.454 66 Q N 4.246 123.987 119.800 -0.099 0.000 2.256 66 Q HA 0.609 4.908 4.340 -0.069 0.000 0.254 66 Q C -0.717 175.208 176.000 -0.125 0.000 0.916 66 Q CA -0.644 55.072 55.803 -0.146 0.000 0.932 66 Q CB 1.029 29.821 28.738 0.089 0.000 1.207 66 Q HN 0.920 nan 8.270 nan 0.000 0.426 67 R N 1.831 122.234 120.500 -0.161 0.000 2.844 67 R HA 0.617 4.915 4.340 -0.069 0.000 0.264 67 R C -1.163 175.063 176.300 -0.124 0.000 1.077 67 R CA -1.139 54.866 56.100 -0.157 0.000 0.953 67 R CB 1.095 31.241 30.300 -0.258 0.000 1.272 67 R HN 0.390 nan 8.270 nan 0.000 0.447 68 R N 0.708 121.131 120.500 -0.130 0.000 2.637 68 R HA 0.544 4.842 4.340 -0.069 0.000 0.291 68 R C -0.861 175.363 176.300 -0.127 0.000 0.963 68 R CA -0.845 55.202 56.100 -0.088 0.000 0.901 68 R CB 1.526 31.791 30.300 -0.058 0.000 1.160 68 R HN 0.543 nan 8.270 nan 0.000 0.457 69 L N 4.083 125.258 121.223 -0.081 0.000 2.356 69 L HA 0.554 4.853 4.340 -0.069 0.000 0.277 69 L C 0.010 176.873 176.870 -0.012 0.000 0.996 69 L CA -0.789 54.001 54.840 -0.083 0.000 0.822 69 L CB 1.973 43.996 42.059 -0.060 0.000 1.256 69 L HN 0.414 nan 8.230 nan 0.000 0.413 70 I N 3.445 124.014 120.570 -0.001 0.000 2.352 70 I HA 0.204 4.332 4.170 -0.069 0.000 0.290 70 I C -0.945 175.249 176.117 0.128 0.000 1.036 70 I CA -0.200 61.131 61.300 0.051 0.000 1.336 70 I CB 0.688 38.699 38.000 0.019 0.000 1.407 70 I HN 0.450 nan 8.210 nan 0.000 0.497 71 Y N 6.251 126.557 120.300 0.010 0.000 2.361 71 Y HA 0.419 4.924 4.550 -0.076 0.000 0.328 71 Y C 0.220 176.161 175.900 0.068 0.000 1.044 71 Y CA -1.272 56.859 58.100 0.052 0.000 1.085 71 Y CB 0.908 39.402 38.460 0.056 0.000 1.194 71 Y HN 0.562 nan 8.280 nan 0.000 0.438 72 R N 4.497 124.749 120.500 -0.414 0.000 3.416 72 R HA -0.217 4.082 4.340 -0.069 0.000 0.263 72 R C 0.966 177.181 176.300 -0.140 0.000 1.053 72 R CA 1.158 57.033 56.100 -0.374 0.000 0.705 72 R CB -1.759 28.186 30.300 -0.591 0.000 1.124 72 R HN 1.582 nan 8.270 nan 0.000 0.444 73 G N -0.984 107.778 108.800 -0.064 0.000 2.162 73 G HA2 -0.329 3.590 3.960 -0.069 0.000 0.260 73 G HA3 -0.329 3.590 3.960 -0.069 0.000 0.260 73 G C -0.163 174.740 174.900 0.005 0.000 0.976 73 G CA 0.407 45.494 45.100 -0.022 0.000 0.655 73 G HN 0.459 nan 8.290 nan 0.000 0.533 74 N N 0.344 119.063 118.700 0.031 0.000 2.342 74 N HA 0.611 5.309 4.740 -0.069 0.000 0.293 74 N C -0.008 175.546 175.510 0.073 0.000 1.026 74 N CA 0.284 53.369 53.050 0.058 0.000 0.857 74 N CB 1.800 40.342 38.487 0.091 0.000 1.256 74 N HN 0.547 nan 8.380 nan 0.000 0.484 75 A N 3.527 126.375 122.820 0.047 0.000 2.671 75 A HA 0.315 4.593 4.320 -0.069 0.000 0.306 75 A C 0.478 178.087 177.584 0.042 0.000 1.473 75 A CA -0.371 51.685 52.037 0.033 0.000 1.155 75 A CB -0.563 18.444 19.000 0.011 0.000 1.123 75 A HN 0.623 nan 8.150 nan 0.000 0.545 76 L N 1.962 123.217 121.223 0.054 0.000 2.426 76 L HA 0.242 4.541 4.340 -0.069 0.000 0.271 76 L C 1.207 178.099 176.870 0.036 0.000 1.169 76 L CA -0.229 54.642 54.840 0.052 0.000 0.836 76 L CB 0.559 42.645 42.059 0.043 0.000 1.112 76 L HN 0.695 nan 8.230 nan 0.000 0.465 77 R N 2.408 122.948 120.500 0.065 0.000 2.248 77 R HA 0.206 4.505 4.340 -0.069 0.000 0.337 77 R C -0.885 175.482 176.300 0.112 0.000 1.085 77 R CA -0.263 55.902 56.100 0.108 0.000 0.934 77 R CB 0.476 30.872 30.300 0.159 0.000 1.034 77 R HN 0.655 nan 8.270 nan 0.000 0.465 78 C N 3.693 122.976 119.300 -0.028 0.000 2.382 78 C HA 0.715 5.133 4.460 -0.069 0.000 0.327 78 C C 0.520 175.165 174.990 -0.576 0.000 1.250 78 C CA -0.374 58.549 59.018 -0.158 0.000 1.707 78 C CB 0.762 28.461 27.740 -0.068 0.000 2.272 78 C HN 0.954 nan 8.230 nan 0.000 0.506 79 G N 4.254 112.620 108.800 -0.722 0.000 2.329 79 G HA2 0.485 4.403 3.960 -0.069 0.000 0.309 79 G HA3 0.485 4.403 3.960 -0.069 0.000 0.309 79 G C -1.433 173.328 174.900 -0.232 0.000 1.110 79 G CA -0.054 44.494 45.100 -0.921 0.000 0.923 79 G HN 0.796 nan 8.290 nan 0.000 0.430 80 Y N 3.113 123.254 120.300 -0.265 0.000 2.341 80 Y HA 0.478 4.986 4.550 -0.071 0.000 0.337 80 Y C 0.053 175.905 175.900 -0.080 0.000 1.014 80 Y CA -0.599 57.430 58.100 -0.118 0.000 1.111 80 Y CB 1.864 40.240 38.460 -0.139 0.000 1.194 80 Y HN 0.374 nan 8.280 nan 0.000 0.462 81 V N 6.262 125.929 119.914 -0.411 0.000 2.498 81 V HA 0.347 4.425 4.120 -0.069 0.000 0.279 81 V C -0.388 175.622 176.094 -0.140 0.000 1.048 81 V CA -0.453 61.708 62.300 -0.233 0.000 0.967 81 V CB 1.139 32.788 31.823 -0.292 0.000 0.988 81 V HN 0.669 nan 8.190 nan 0.000 0.473 82 E N 2.248 122.453 120.200 0.008 0.000 2.340 82 E HA 0.496 4.804 4.350 -0.069 0.000 0.273 82 E C 0.557 177.302 176.600 0.243 0.000 0.891 82 E CA -0.136 56.358 56.400 0.156 0.000 0.757 82 E CB 1.947 31.779 29.700 0.220 0.000 1.231 82 E HN 0.908 nan 8.360 nan 0.000 0.439 83 G N 0.974 110.006 108.800 0.387 0.000 2.273 83 G HA2 -0.258 3.661 3.960 -0.069 0.000 0.280 83 G HA3 -0.258 3.661 3.960 -0.069 0.000 0.280 83 G C 0.187 175.310 174.900 0.372 0.000 1.047 83 G CA 0.364 45.747 45.100 0.472 0.000 0.869 83 G HN 0.253 nan 8.290 nan 0.000 0.502 84 V N 0.150 120.245 119.914 0.302 0.000 2.479 84 V HA 0.559 4.637 4.120 -0.069 0.000 0.281 84 V C 0.768 176.980 176.094 0.197 0.000 1.031 84 V CA 0.740 63.141 62.300 0.168 0.000 1.038 84 V CB 0.848 32.742 31.823 0.117 0.000 0.981 84 V HN 1.543 nan 8.190 nan 0.000 0.478 85 A N 4.992 127.837 122.820 0.042 0.000 2.517 85 A HA 0.820 5.098 4.320 -0.069 0.000 0.297 85 A C -1.284 176.254 177.584 -0.077 0.000 1.050 85 A CA -0.485 51.509 52.037 -0.072 0.000 0.694 85 A CB 2.077 20.849 19.000 -0.380 0.000 1.277 85 A HN 0.562 nan 8.150 nan 0.000 0.400 86 V N 2.282 122.160 119.914 -0.060 0.000 2.588 86 V HA 0.465 4.543 4.120 -0.069 0.000 0.304 86 V C 0.464 176.541 176.094 -0.030 0.000 1.042 86 V CA -0.713 61.558 62.300 -0.047 0.000 0.877 86 V CB 1.741 33.556 31.823 -0.013 0.000 0.996 86 V HN 1.010 nan 8.190 nan 0.000 0.425 87 R N 2.640 123.129 120.500 -0.019 0.000 2.640 87 R HA 0.179 4.478 4.340 -0.069 0.000 0.270 87 R C 1.393 177.736 176.300 0.071 0.000 1.024 87 R CA 0.681 56.793 56.100 0.020 0.000 1.085 87 R CB 0.830 31.167 30.300 0.060 0.000 0.963 87 R HN 0.936 nan 8.270 nan 0.000 0.426 88 A N 3.341 126.181 122.820 0.033 0.000 2.125 88 A HA -0.164 4.114 4.320 -0.069 0.000 0.219 88 A C 1.119 178.704 177.584 0.001 0.000 1.156 88 A CA 1.659 53.706 52.037 0.017 0.000 0.671 88 A CB -0.265 18.736 19.000 0.002 0.000 0.794 88 A HN 0.913 nan 8.150 nan 0.000 0.459 89 D N -3.035 117.374 120.400 0.014 0.000 2.340 89 D HA -0.046 4.553 4.640 -0.069 0.000 0.220 89 D C 0.586 176.717 176.300 -0.281 0.000 1.039 89 D CA 0.021 53.957 54.000 -0.107 0.000 0.866 89 D CB -0.408 40.336 40.800 -0.093 0.000 0.913 89 D HN 0.651 nan 8.370 nan 0.000 0.523 90 W N 1.134 122.378 121.300 -0.094 0.000 2.693 90 W HA 0.270 4.888 4.660 -0.070 0.000 0.415 90 W C 0.292 176.747 176.519 -0.108 0.000 0.932 90 W CA -0.681 56.590 57.345 -0.124 0.000 2.200 90 W CB 0.591 29.956 29.460 -0.158 0.000 1.188 90 W HN -0.326 nan 8.180 nan 0.000 0.665 91 R N -0.110 120.409 120.500 0.032 0.000 2.583 91 R HA 0.498 4.797 4.340 -0.069 0.000 0.268 91 R C 1.255 177.544 176.300 -0.018 0.000 1.101 91 R CA 0.061 56.169 56.100 0.013 0.000 1.180 91 R CB -0.170 30.123 30.300 -0.011 0.000 1.128 91 R HN 0.238 nan 8.270 nan 0.000 0.568 92 G N 0.523 109.316 108.800 -0.011 0.000 2.179 92 G HA2 -0.271 3.648 3.960 -0.069 0.000 0.257 92 G HA3 -0.271 3.648 3.960 -0.069 0.000 0.257 92 G C 0.235 175.137 174.900 0.005 0.000 1.010 92 G CA 0.357 45.447 45.100 -0.016 0.000 0.736 92 G HN 0.526 nan 8.290 nan 0.000 0.513 93 Q N -0.816 119.009 119.800 0.041 0.000 2.157 93 Q HA 0.276 4.575 4.340 -0.069 0.000 0.229 93 Q C 1.143 177.201 176.000 0.097 0.000 0.827 93 Q CA -0.270 55.588 55.803 0.091 0.000 1.055 93 Q CB 0.559 29.401 28.738 0.174 0.000 1.157 93 Q HN 0.664 nan 8.270 nan 0.000 0.482 94 R N 0.441 120.972 120.500 0.051 0.000 3.741 94 R HA -0.194 4.104 4.340 -0.069 0.000 0.292 94 R C 0.936 177.258 176.300 0.037 0.000 1.176 94 R CA 0.354 56.475 56.100 0.035 0.000 0.794 94 R CB -2.139 28.186 30.300 0.042 0.000 1.213 94 R HN 0.304 nan 8.270 nan 0.000 0.494 95 L N -0.679 120.563 121.223 0.031 0.000 2.201 95 L HA -0.123 4.176 4.340 -0.069 0.000 0.212 95 L C 2.281 179.139 176.870 -0.020 0.000 1.105 95 L CA 1.138 55.978 54.840 0.001 0.000 0.775 95 L CB -0.264 41.775 42.059 -0.034 0.000 0.913 95 L HN 0.115 nan 8.230 nan 0.000 0.440 96 V N -0.921 118.974 119.914 -0.031 0.000 2.343 96 V HA -0.281 3.797 4.120 -0.069 0.000 0.247 96 V C 2.690 178.761 176.094 -0.039 0.000 1.051 96 V CA 2.003 64.270 62.300 -0.054 0.000 1.036 96 V CB -0.279 31.486 31.823 -0.097 0.000 0.654 96 V HN 0.447 nan 8.190 nan 0.000 0.451 97 S N -0.172 115.513 115.700 -0.025 0.000 2.382 97 S HA -0.174 4.255 4.470 -0.069 0.000 0.228 97 S C 2.129 176.743 174.600 0.024 0.000 1.027 97 S CA 1.576 59.777 58.200 0.002 0.000 0.991 97 S CB -0.285 62.920 63.200 0.009 0.000 0.823 97 S HN 0.611 nan 8.310 nan 0.000 0.469 98 A N 1.443 124.277 122.820 0.024 0.000 1.902 98 A HA 0.058 4.336 4.320 -0.069 0.000 0.217 98 A C 2.209 179.805 177.584 0.020 0.000 1.181 98 A CA 1.394 53.451 52.037 0.034 0.000 0.623 98 A CB -0.805 18.221 19.000 0.045 0.000 0.818 98 A HN 0.569 nan 8.150 nan 0.000 0.443 99 L N -0.678 120.542 121.223 -0.005 0.000 2.012 99 L HA -0.197 4.102 4.340 -0.069 0.000 0.210 99 L C 2.559 179.437 176.870 0.013 0.000 1.073 99 L CA 1.284 56.110 54.840 -0.022 0.000 0.748 99 L CB -0.546 41.482 42.059 -0.052 0.000 0.891 99 L HN 0.374 nan 8.230 nan 0.000 0.431 100 L N -0.710 120.536 121.223 0.039 0.000 2.141 100 L HA -0.199 4.100 4.340 -0.069 0.000 0.209 100 L C 2.151 179.092 176.870 0.119 0.000 1.094 100 L CA 0.737 55.639 54.840 0.103 0.000 0.763 100 L CB -0.610 41.529 42.059 0.135 0.000 0.908 100 L HN 0.275 nan 8.230 nan 0.000 0.437 101 D N 0.401 120.851 120.400 0.083 0.000 2.117 101 D HA -0.166 4.432 4.640 -0.069 0.000 0.197 101 D C 2.213 178.554 176.300 0.070 0.000 0.987 101 D CA 1.566 55.612 54.000 0.077 0.000 0.829 101 D CB 0.040 40.875 40.800 0.059 0.000 0.961 101 D HN 0.320 nan 8.370 nan 0.000 0.460 102 A N 0.373 123.226 122.820 0.056 0.000 1.872 102 A HA -0.079 4.200 4.320 -0.069 0.000 0.214 102 A C 2.526 180.144 177.584 0.058 0.000 1.187 102 A CA 0.924 52.990 52.037 0.049 0.000 0.614 102 A CB -0.741 18.278 19.000 0.032 0.000 0.826 102 A HN 0.118 nan 8.150 nan 0.000 0.442 103 V N 0.480 120.431 119.914 0.061 0.000 2.287 103 V HA -0.310 3.768 4.120 -0.069 0.000 0.248 103 V C 2.418 178.589 176.094 0.129 0.000 1.053 103 V CA 2.484 64.834 62.300 0.084 0.000 1.027 103 V CB -0.863 31.013 31.823 0.090 0.000 0.646 103 V HN 0.663 nan 8.190 nan 0.000 0.447 104 E N -0.577 119.711 120.200 0.146 0.000 2.150 104 E HA -0.261 4.048 4.350 -0.069 0.000 0.193 104 E C 2.245 178.889 176.600 0.073 0.000 0.985 104 E CA 1.043 57.517 56.400 0.124 0.000 0.814 104 E CB -0.130 29.652 29.700 0.137 0.000 0.752 104 E HN 0.669 nan 8.360 nan 0.000 0.466 105 Q N 0.919 120.758 119.800 0.067 0.000 2.084 105 Q HA -0.162 4.136 4.340 -0.069 0.000 0.202 105 Q C 2.199 178.225 176.000 0.044 0.000 0.978 105 Q CA 1.393 57.222 55.803 0.045 0.000 0.844 105 Q CB 0.144 28.908 28.738 0.043 0.000 0.898 105 Q HN 0.148 nan 8.270 nan 0.000 0.426 106 V N 0.834 120.789 119.914 0.067 0.000 2.407 106 V HA -0.289 3.789 4.120 -0.069 0.000 0.248 106 V C 2.321 178.473 176.094 0.097 0.000 1.055 106 V CA 1.893 64.238 62.300 0.074 0.000 1.049 106 V CB -0.500 31.395 31.823 0.121 0.000 0.662 106 V HN 0.432 nan 8.190 nan 0.000 0.455 107 M N -0.792 118.906 119.600 0.164 0.000 2.099 107 M HA -0.148 4.291 4.480 -0.069 0.000 0.262 107 M C 2.434 178.786 176.300 0.087 0.000 1.067 107 M CA 1.841 57.283 55.300 0.237 0.000 1.124 107 M CB -0.478 32.208 32.600 0.144 0.000 1.353 107 M HN 0.126 nan 8.290 nan 0.000 0.410 108 R N -0.132 120.384 120.500 0.027 0.000 2.120 108 R HA -0.083 4.215 4.340 -0.069 0.000 0.234 108 R C 2.224 178.505 176.300 -0.032 0.000 1.123 108 R CA 1.322 57.417 56.100 -0.009 0.000 0.975 108 R CB -0.554 29.739 30.300 -0.013 0.000 0.866 108 R HN 0.497 nan 8.270 nan 0.000 0.446 109 G N -0.794 107.978 108.800 -0.048 0.000 2.683 109 G HA2 0.037 3.955 3.960 -0.069 0.000 0.213 109 G HA3 0.037 3.955 3.960 -0.069 0.000 0.213 109 G C 0.998 175.802 174.900 -0.161 0.000 1.142 109 G CA 0.552 45.604 45.100 -0.080 0.000 0.793 109 G HN 0.366 nan 8.290 nan 0.000 0.534 110 A N -1.431 121.215 122.820 -0.289 0.000 2.474 110 A HA 0.662 4.941 4.320 -0.069 0.000 0.221 110 A C -0.107 177.038 177.584 -0.732 0.000 1.298 110 A CA -0.099 51.589 52.037 -0.581 0.000 1.008 110 A CB 0.620 19.074 19.000 -0.910 0.000 1.217 110 A HN 0.144 nan 8.150 nan 0.000 0.553 111 Y N -0.970 119.327 120.300 -0.005 0.000 2.633 111 Y HA 0.461 4.969 4.550 -0.070 0.000 0.339 111 Y C 1.186 177.074 175.900 -0.019 0.000 1.045 111 Y CA -0.832 57.264 58.100 -0.007 0.000 1.098 111 Y CB 1.076 39.535 38.460 -0.003 0.000 1.296 111 Y HN 0.057 nan 8.280 nan 0.000 0.494 112 Q N 0.688 120.594 119.800 0.176 0.000 2.354 112 Q HA 0.213 4.512 4.340 -0.069 0.000 0.203 112 Q C -0.616 175.404 176.000 0.034 0.000 0.933 112 Q CA 0.598 56.445 55.803 0.073 0.000 0.901 112 Q CB 0.694 29.467 28.738 0.059 0.000 1.007 112 Q HN 0.565 nan 8.270 nan 0.000 0.495 113 L N -5.143 116.109 121.223 0.048 0.000 2.710 113 L HA 0.783 5.081 4.340 -0.069 0.000 0.260 113 L C -0.863 175.993 176.870 -0.024 0.000 0.993 113 L CA -1.345 53.479 54.840 -0.027 0.000 0.877 113 L CB 1.291 43.315 42.059 -0.058 0.000 1.461 113 L HN -0.145 nan 8.230 nan 0.000 0.413 114 G N 0.206 108.940 108.800 -0.110 0.000 2.389 114 G HA2 0.834 4.752 3.960 -0.069 0.000 0.317 114 G HA3 0.834 4.752 3.960 -0.069 0.000 0.317 114 G C -0.962 173.984 174.900 0.077 0.000 1.137 114 G CA -0.112 44.953 45.100 -0.059 0.000 0.870 114 G HN 1.160 nan 8.290 nan 0.000 0.496 115 A N 0.477 123.407 122.820 0.185 0.000 2.572 115 A HA 0.885 5.163 4.320 -0.069 0.000 0.295 115 A C -1.072 176.318 177.584 -0.324 0.000 1.072 115 A CA -0.583 51.562 52.037 0.181 0.000 0.691 115 A CB 1.723 20.888 19.000 0.274 0.000 1.291 115 A HN 1.950 nan 8.150 nan 0.000 0.404 116 L N -1.465 119.561 121.223 -0.330 0.000 2.838 116 L HA 0.896 5.194 4.340 -0.069 0.000 0.266 116 L C -0.409 176.335 176.870 -0.210 0.000 1.040 116 L CA -0.393 54.061 54.840 -0.642 0.000 0.906 116 L CB 1.532 43.129 42.059 -0.770 0.000 1.501 116 L HN 1.041 nan 8.230 nan 0.000 0.407 117 S N -0.297 115.338 115.700 -0.108 0.000 2.454 117 S HA 0.836 5.264 4.470 -0.069 0.000 0.306 117 S C -0.393 174.196 174.600 -0.019 0.000 1.100 117 S CA -0.335 57.886 58.200 0.035 0.000 1.087 117 S CB 1.479 64.772 63.200 0.156 0.000 1.019 117 S HN 1.011 nan 8.310 nan 0.000 0.480 118 S N 2.177 117.912 115.700 0.059 0.000 2.549 118 S HA 0.697 5.125 4.470 -0.069 0.000 0.297 118 S C 0.260 174.905 174.600 0.076 0.000 1.115 118 S CA -0.563 57.675 58.200 0.064 0.000 1.059 118 S CB 1.000 64.238 63.200 0.064 0.000 1.046 118 S HN 1.137 nan 8.310 nan 0.000 0.506 119 S N 3.057 118.781 115.700 0.039 0.000 2.614 119 S HA 0.535 4.963 4.470 -0.069 0.000 0.265 119 S C 1.434 176.052 174.600 0.029 0.000 1.303 119 S CA -0.204 58.003 58.200 0.011 0.000 1.000 119 S CB 0.784 63.968 63.200 -0.028 0.000 0.935 119 S HN 1.047 nan 8.310 nan 0.000 0.551 120 A N 1.605 124.440 122.820 0.025 0.000 1.933 120 A HA -0.117 4.162 4.320 -0.069 0.000 0.218 120 A C 2.321 179.909 177.584 0.007 0.000 1.175 120 A CA 1.532 53.590 52.037 0.036 0.000 0.628 120 A CB -0.894 18.123 19.000 0.029 0.000 0.814 120 A HN 0.992 nan 8.150 nan 0.000 0.444 121 R N -0.645 119.843 120.500 -0.020 0.000 2.148 121 R HA 0.179 4.478 4.340 -0.069 0.000 0.223 121 R C 1.803 178.041 176.300 -0.103 0.000 1.088 121 R CA 1.292 57.363 56.100 -0.048 0.000 0.985 121 R CB -0.413 29.859 30.300 -0.047 0.000 0.880 121 R HN 0.289 nan 8.270 nan 0.000 0.451 122 A N 1.231 123.975 122.820 -0.127 0.000 2.178 122 A HA 0.122 4.400 4.320 -0.069 0.000 0.211 122 A C 1.884 179.258 177.584 -0.349 0.000 1.157 122 A CA 0.006 51.874 52.037 -0.281 0.000 0.780 122 A CB -0.186 18.674 19.000 -0.234 0.000 0.828 122 A HN 0.307 nan 8.150 nan 0.000 0.476 123 R N -0.260 120.139 120.500 -0.167 0.000 2.096 123 R HA -0.187 4.112 4.340 -0.069 0.000 0.240 123 R C 2.410 178.606 176.300 -0.174 0.000 1.139 123 R CA 1.828 57.822 56.100 -0.177 0.000 0.952 123 R CB -0.333 30.032 30.300 0.108 0.000 0.854 123 R HN 0.567 nan 8.270 nan 0.000 0.436 124 R N 0.798 121.230 120.500 -0.113 0.000 2.083 124 R HA -0.178 4.121 4.340 -0.069 0.000 0.237 124 R C 2.268 178.488 176.300 -0.134 0.000 1.137 124 R CA 1.559 57.612 56.100 -0.079 0.000 0.951 124 R CB -0.356 29.907 30.300 -0.061 0.000 0.851 124 R HN 0.149 nan 8.270 nan 0.000 0.434 125 L N 0.104 121.170 121.223 -0.262 0.000 2.046 125 L HA -0.164 4.135 4.340 -0.069 0.000 0.208 125 L C 1.790 178.497 176.870 -0.272 0.000 1.077 125 L CA 1.714 56.381 54.840 -0.289 0.000 0.747 125 L CB -0.681 41.130 42.059 -0.414 0.000 0.896 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 Y N -0.022 120.092 120.300 -0.310 0.000 2.145 126 Y HA -0.168 4.339 4.550 -0.072 0.000 0.286 126 Y C 2.632 178.516 175.900 -0.025 0.000 1.145 126 Y CA 1.172 59.042 58.100 -0.383 0.000 1.148 126 Y CB -1.425 36.484 38.460 -0.918 0.000 0.981 126 Y HN 0.298 nan 8.280 nan 0.000 0.507 127 A N -0.227 122.663 122.820 0.116 0.000 1.933 127 A HA -0.210 4.069 4.320 -0.069 0.000 0.218 127 A C 2.477 180.172 177.584 0.185 0.000 1.175 127 A CA 2.073 54.257 52.037 0.245 0.000 0.628 127 A CB -1.150 17.990 19.000 0.234 0.000 0.814 127 A HN 0.498 nan 8.150 nan 0.000 0.444 128 S N -0.225 115.540 115.700 0.108 0.000 2.442 128 S HA -0.136 4.293 4.470 -0.069 0.000 0.236 128 S C 1.678 176.346 174.600 0.113 0.000 1.007 128 S CA 1.200 59.449 58.200 0.081 0.000 0.965 128 S CB -0.371 62.845 63.200 0.027 0.000 0.773 128 S HN 0.627 nan 8.310 nan 0.000 0.504 129 R N 0.424 121.036 120.500 0.186 0.000 2.359 129 R HA 0.321 4.620 4.340 -0.069 0.000 0.231 129 R C 1.450 177.886 176.300 0.226 0.000 0.913 129 R CA 0.416 56.655 56.100 0.232 0.000 1.075 129 R CB 0.120 30.623 30.300 0.338 0.000 1.087 129 R HN 0.593 nan 8.270 nan 0.000 0.515 130 G N 0.055 108.982 108.800 0.212 0.000 2.179 130 G HA2 -0.216 3.702 3.960 -0.069 0.000 0.220 130 G HA3 -0.216 3.702 3.960 -0.069 0.000 0.220 130 G C -0.377 174.590 174.900 0.112 0.000 0.990 130 G CA -0.589 44.578 45.100 0.112 0.000 0.646 130 G HN 0.199 nan 8.290 nan 0.000 0.517 131 W N 0.850 122.231 121.300 0.134 0.000 2.190 131 W HA 0.633 5.248 4.660 -0.076 0.000 0.330 131 W C 0.852 177.540 176.519 0.282 0.000 1.299 131 W CA -0.253 57.209 57.345 0.194 0.000 1.215 131 W CB 0.453 30.029 29.460 0.193 0.000 1.147 131 W HN 0.096 nan 8.180 nan 0.000 0.563 132 L N 6.327 127.795 121.223 0.409 0.000 2.322 132 L HA 0.431 4.729 4.340 -0.069 0.000 0.281 132 L C -1.897 174.958 176.870 -0.026 0.000 1.014 132 L CA -2.403 52.547 54.840 0.184 0.000 0.815 132 L CB 1.362 43.442 42.059 0.035 0.000 1.247 132 L HN 0.092 nan 8.230 nan 0.000 0.421 133 P HA -0.079 nan 4.420 nan 0.000 0.276 133 P C -0.948 175.855 177.300 -0.829 0.000 1.235 133 P CA -0.311 62.170 63.100 -1.031 0.000 0.772 133 P CB 0.799 32.025 31.700 -0.790 0.000 0.871 134 W N 5.103 125.956 121.300 -0.745 0.000 2.311 134 W HA 0.085 4.730 4.660 -0.026 0.000 0.310 134 W C 0.328 176.564 176.519 -0.472 0.000 1.274 134 W CA 0.106 57.148 57.345 -0.505 0.000 1.215 134 W CB 0.563 29.823 29.460 -0.333 0.000 1.227 134 W HN 0.583 nan 8.180 nan 0.000 0.523 135 H N 3.105 121.821 119.070 -0.590 0.000 2.604 135 H HA 0.105 4.636 4.556 -0.040 0.000 0.273 135 H C 1.401 176.619 175.328 -0.185 0.000 0.971 135 H CA 0.551 56.410 56.048 -0.316 0.000 1.249 135 H CB -0.227 29.354 29.762 -0.300 0.000 1.449 135 H HN 0.389 nan 8.280 nan 0.000 0.512 136 G N 2.600 111.310 108.800 -0.150 0.000 2.667 136 G HA2 0.196 4.114 3.960 -0.069 0.000 0.250 136 G HA3 0.196 4.114 3.960 -0.069 0.000 0.250 136 G C -2.277 172.793 174.900 0.284 0.000 1.212 136 G CA -0.829 44.353 45.100 0.135 0.000 0.874 136 G HN 0.021 nan 8.290 nan 0.000 0.561 137 P HA 0.188 nan 4.420 nan 0.000 0.271 137 P C 0.262 177.676 177.300 0.189 0.000 1.216 137 P CA -0.043 63.155 63.100 0.164 0.000 0.771 137 P CB 0.792 32.566 31.700 0.123 0.000 0.864 138 T N -0.189 114.436 114.554 0.119 0.000 2.928 138 T HA 0.693 5.002 4.350 -0.069 0.000 0.284 138 T C -0.014 174.841 174.700 0.257 0.000 1.008 138 T CA -0.510 61.671 62.100 0.135 0.000 1.057 138 T CB 0.765 69.522 68.868 -0.185 0.000 1.018 138 T HN 0.278 nan 8.240 nan 0.000 0.493 139 S N 0.032 115.958 115.700 0.376 0.000 2.671 139 S HA 0.761 5.190 4.470 -0.069 0.000 0.277 139 S C -1.420 173.315 174.600 0.224 0.000 1.165 139 S CA -0.790 57.570 58.200 0.267 0.000 0.822 139 S CB 1.877 65.168 63.200 0.151 0.000 1.150 139 S HN 1.003 nan 8.310 nan 0.000 0.479 140 V N 1.914 121.887 119.914 0.099 0.000 2.789 140 V HA 0.648 4.726 4.120 -0.069 0.000 0.311 140 V C -1.513 174.587 176.094 0.011 0.000 1.073 140 V CA -0.848 61.442 62.300 -0.018 0.000 0.921 140 V CB 1.701 33.529 31.823 0.010 0.000 1.009 140 V HN 0.748 nan 8.190 nan 0.000 0.426 141 L N 7.340 128.551 121.223 -0.019 0.000 2.375 141 L HA 0.723 5.022 4.340 -0.069 0.000 0.276 141 L C 0.569 177.404 176.870 -0.060 0.000 1.162 141 L CA 0.398 55.216 54.840 -0.037 0.000 0.991 141 L CB -0.142 41.892 42.059 -0.042 0.000 1.315 141 L HN 0.856 nan 8.230 nan 0.000 0.431 142 A N 5.768 128.492 122.820 -0.161 0.000 2.296 142 A HA 0.562 4.840 4.320 -0.069 0.000 0.264 142 A C -1.411 175.820 177.584 -0.588 0.000 1.097 142 A CA -0.985 50.719 52.037 -0.555 0.000 0.811 142 A CB -0.226 18.442 19.000 -0.554 0.000 1.072 142 A HN 0.672 nan 8.150 nan 0.000 0.495 143 P HA -0.088 nan 4.420 nan 0.000 0.223 143 P C 0.913 178.033 177.300 -0.300 0.000 1.144 143 P CA 1.946 64.743 63.100 -0.505 0.000 0.783 143 P CB 0.042 31.426 31.700 -0.527 0.000 0.771 144 T N -4.989 109.398 114.554 -0.277 0.000 3.134 144 T HA 0.572 4.880 4.350 -0.069 0.000 0.260 144 T C 0.729 175.348 174.700 -0.135 0.000 1.027 144 T CA -0.021 61.976 62.100 -0.171 0.000 0.913 144 T CB 0.052 68.835 68.868 -0.141 0.000 1.046 144 T HN 0.260 nan 8.240 nan 0.000 0.553 145 G N 1.668 110.376 108.800 -0.153 0.000 2.371 145 G HA2 0.212 4.131 3.960 -0.069 0.000 0.663 145 G HA3 0.212 4.131 3.960 -0.069 0.000 0.663 145 G C -3.238 171.607 174.900 -0.092 0.000 1.311 145 G CA -1.279 43.759 45.100 -0.102 0.000 0.985 145 G HN 0.139 nan 8.290 nan 0.000 0.566 146 P HA 0.428 nan 4.420 nan 0.000 0.265 146 P C -0.327 176.966 177.300 -0.011 0.000 1.193 146 P CA -0.136 62.950 63.100 -0.023 0.000 0.765 146 P CB 1.146 32.845 31.700 -0.002 0.000 0.823 147 V N 4.567 124.490 119.914 0.015 0.000 2.577 147 V HA 0.318 4.396 4.120 -0.069 0.000 0.303 147 V C 0.349 176.491 176.094 0.080 0.000 1.042 147 V CA -0.915 61.407 62.300 0.037 0.000 0.872 147 V CB 1.938 33.782 31.823 0.035 0.000 0.998 147 V HN 0.456 nan 8.190 nan 0.000 0.423 148 R N 2.247 122.795 120.500 0.080 0.000 2.679 148 R HA 0.276 4.574 4.340 -0.069 0.000 0.268 148 R C 0.472 176.852 176.300 0.132 0.000 1.044 148 R CA 0.179 56.343 56.100 0.106 0.000 1.105 148 R CB 0.818 31.167 30.300 0.081 0.000 0.989 148 R HN 0.891 nan 8.270 nan 0.000 0.447 149 T N -0.686 113.973 114.554 0.175 0.000 3.427 149 T HA 0.216 4.525 4.350 -0.069 0.000 0.306 149 T C -1.564 173.210 174.700 0.123 0.000 1.733 149 T CA -1.394 60.825 62.100 0.197 0.000 1.599 149 T CB 1.049 70.147 68.868 0.382 0.000 0.964 149 T HN 0.327 nan 8.240 nan 0.000 0.701 150 P HA -0.099 nan 4.420 nan 0.000 0.218 150 P C 0.695 178.018 177.300 0.038 0.000 1.148 150 P CA 1.051 64.184 63.100 0.055 0.000 0.822 150 P CB 0.252 31.983 31.700 0.051 0.000 0.784 151 D N 0.042 120.473 120.400 0.051 0.000 2.263 151 D HA -0.103 4.495 4.640 -0.069 0.000 0.208 151 D C 1.326 177.638 176.300 0.020 0.000 0.971 151 D CA 0.925 54.949 54.000 0.040 0.000 0.867 151 D CB -0.463 40.370 40.800 0.054 0.000 0.929 151 D HN 0.307 nan 8.370 nan 0.000 0.492 152 D N 0.659 121.059 120.400 0.001 0.000 2.339 152 D HA -0.022 4.576 4.640 -0.069 0.000 0.217 152 D C -0.069 176.123 176.300 -0.180 0.000 1.050 152 D CA 0.070 54.010 54.000 -0.100 0.000 0.856 152 D CB 0.363 41.042 40.800 -0.203 0.000 0.922 152 D HN 0.124 nan 8.370 nan 0.000 0.518 153 D N 0.192 120.537 120.400 -0.092 0.000 2.443 153 D HA 0.207 4.805 4.640 -0.069 0.000 0.239 153 D C 1.615 177.884 176.300 -0.051 0.000 1.136 153 D CA 0.678 54.636 54.000 -0.069 0.000 0.879 153 D CB 1.007 41.804 40.800 -0.005 0.000 1.195 153 D HN 0.203 nan 8.370 nan 0.000 0.443 154 G N 1.522 110.292 108.800 -0.051 0.000 2.148 154 G HA2 -0.312 3.607 3.960 -0.069 0.000 0.254 154 G HA3 -0.312 3.607 3.960 -0.069 0.000 0.254 154 G C 0.883 175.758 174.900 -0.042 0.000 0.981 154 G CA 1.048 46.127 45.100 -0.036 0.000 0.670 154 G HN 0.668 nan 8.290 nan 0.000 0.528 155 T N -3.557 110.949 114.554 -0.080 0.000 2.975 155 T HA 0.540 4.849 4.350 -0.069 0.000 0.261 155 T C 0.698 175.397 174.700 -0.002 0.000 0.984 155 T CA 0.626 62.724 62.100 -0.004 0.000 0.911 155 T CB 0.823 69.686 68.868 -0.008 0.000 1.127 155 T HN 0.620 nan 8.240 nan 0.000 0.514 156 V N 2.433 122.244 119.914 -0.172 0.000 2.509 156 V HA 0.574 4.652 4.120 -0.069 0.000 0.284 156 V C -0.754 175.241 176.094 -0.165 0.000 1.047 156 V CA -0.673 61.536 62.300 -0.152 0.000 0.952 156 V CB 0.656 32.223 31.823 -0.427 0.000 0.988 156 V HN 0.349 nan 8.190 nan 0.000 0.469 157 F N 3.245 123.183 119.950 -0.020 0.000 2.546 157 F HA 0.759 5.248 4.527 -0.062 0.000 0.320 157 F C 0.056 176.021 175.800 0.274 0.000 1.076 157 F CA -0.743 57.326 58.000 0.115 0.000 0.928 157 F CB 2.211 41.234 39.000 0.038 0.000 1.189 157 F HN 0.383 nan 8.300 nan 0.000 0.465 158 V N 1.241 121.434 119.914 0.466 0.000 2.914 158 V HA 0.768 4.847 4.120 -0.069 0.000 0.314 158 V C -1.652 174.446 176.094 0.006 0.000 1.084 158 V CA -0.994 61.476 62.300 0.284 0.000 0.963 158 V CB 1.993 33.934 31.823 0.197 0.000 1.025 158 V HN 0.645 nan 8.190 nan 0.000 0.432 159 L N 4.766 125.736 121.223 -0.421 0.000 2.384 159 L HA 0.720 5.019 4.340 -0.069 0.000 0.261 159 L C -2.704 173.952 176.870 -0.357 0.000 1.024 159 L CA -1.723 52.675 54.840 -0.736 0.000 0.899 159 L CB 1.303 42.395 42.059 -1.611 0.000 1.243 159 L HN 0.546 nan 8.230 nan 0.000 0.449 160 P HA 0.203 nan 4.420 nan 0.000 0.271 160 P C -0.891 176.337 177.300 -0.119 0.000 1.216 160 P CA -0.016 63.007 63.100 -0.128 0.000 0.776 160 P CB 0.611 32.260 31.700 -0.085 0.000 0.881 161 I N 3.153 123.677 120.570 -0.077 0.000 2.371 161 I HA 0.127 4.256 4.170 -0.069 0.000 0.282 161 I C 0.294 176.392 176.117 -0.031 0.000 1.031 161 I CA -0.282 60.986 61.300 -0.053 0.000 1.180 161 I CB 0.145 38.129 38.000 -0.027 0.000 1.336 161 I HN 0.461 nan 8.210 nan 0.000 0.467 162 D N 4.358 124.739 120.400 -0.031 0.000 2.792 162 D HA -0.216 4.382 4.640 -0.069 0.000 0.231 162 D C -0.024 176.272 176.300 -0.007 0.000 1.160 162 D CA 1.164 55.154 54.000 -0.017 0.000 0.697 162 D CB -0.796 39.997 40.800 -0.011 0.000 1.070 162 D HN 0.698 nan 8.370 nan 0.000 0.426 163 I N -4.518 116.045 120.570 -0.012 0.000 2.769 163 I HA 0.547 4.675 4.170 -0.069 0.000 0.298 163 I C -0.292 175.820 176.117 -0.009 0.000 1.128 163 I CA -0.973 60.328 61.300 0.001 0.000 1.031 163 I CB 2.500 40.502 38.000 0.002 0.000 1.235 163 I HN -0.284 nan 8.210 nan 0.000 0.423 164 S N 5.443 121.152 115.700 0.015 0.000 2.442 164 S HA 0.680 5.108 4.470 -0.069 0.000 0.297 164 S C -0.381 174.233 174.600 0.024 0.000 1.131 164 S CA -0.587 57.622 58.200 0.015 0.000 1.092 164 S CB 0.859 64.078 63.200 0.031 0.000 0.998 164 S HN 0.400 nan 8.310 nan 0.000 0.478 165 L N 2.601 123.812 121.223 -0.020 0.000 2.346 165 L HA 0.478 4.777 4.340 -0.069 0.000 0.276 165 L C -0.318 176.566 176.870 0.023 0.000 1.006 165 L CA -0.911 53.894 54.840 -0.058 0.000 0.817 165 L CB 1.479 43.459 42.059 -0.133 0.000 1.272 165 L HN 0.473 nan 8.230 nan 0.000 0.421 166 D N 1.167 121.680 120.400 0.189 0.000 2.411 166 D HA 0.054 4.652 4.640 -0.069 0.000 0.225 166 D C 1.186 177.372 176.300 -0.190 0.000 1.156 166 D CA -0.324 53.715 54.000 0.065 0.000 0.874 166 D CB 1.279 42.174 40.800 0.159 0.000 1.034 166 D HN 0.626 nan 8.370 nan 0.000 0.502 167 T N -0.172 114.054 114.554 -0.546 0.000 3.155 167 T HA -0.121 4.187 4.350 -0.069 0.000 0.264 167 T C 1.472 175.505 174.700 -1.111 0.000 1.160 167 T CA 0.823 62.084 62.100 -1.398 0.000 1.075 167 T CB -0.271 67.990 68.868 -1.011 0.000 0.921 167 T HN 0.237 nan 8.240 nan 0.000 0.533 168 S N 0.134 115.570 115.700 -0.440 0.000 2.548 168 S HA 0.575 5.004 4.470 -0.069 0.000 0.215 168 S C 1.102 175.669 174.600 -0.054 0.000 0.976 168 S CA -0.236 57.838 58.200 -0.210 0.000 0.908 168 S CB -0.237 62.907 63.200 -0.094 0.000 0.781 168 S HN 0.770 nan 8.310 nan 0.000 0.519 169 A N 1.602 124.458 122.820 0.061 0.000 2.280 169 A HA 0.497 4.775 4.320 -0.069 0.000 0.268 169 A C 0.243 178.135 177.584 0.512 0.000 1.111 169 A CA -0.524 51.678 52.037 0.276 0.000 0.814 169 A CB 0.070 19.286 19.000 0.359 0.000 1.093 169 A HN 0.568 nan 8.150 nan 0.000 0.498 170 E N -1.128 119.296 120.200 0.373 0.000 2.373 170 E HA 0.428 4.737 4.350 -0.069 0.000 0.263 170 E C -1.467 175.359 176.600 0.376 0.000 1.073 170 E CA -0.359 56.251 56.400 0.350 0.000 0.894 170 E CB 0.631 30.443 29.700 0.187 0.000 1.008 170 E HN 0.442 nan 8.360 nan 0.000 0.420 171 L N 4.756 126.102 121.223 0.204 0.000 2.439 171 L HA 0.425 4.723 4.340 -0.069 0.000 0.270 171 L C -1.421 175.549 176.870 0.167 0.000 0.972 171 L CA -0.314 54.510 54.840 -0.026 0.000 0.836 171 L CB 1.599 43.202 42.059 -0.761 0.000 1.255 171 L HN 0.729 nan 8.230 nan 0.000 0.404 172 M N 6.234 125.907 119.600 0.122 0.000 2.134 172 M HA 0.487 4.925 4.480 -0.069 0.000 0.310 172 M C -0.561 175.680 176.300 -0.099 0.000 0.966 172 M CA -0.594 54.759 55.300 0.088 0.000 0.922 172 M CB 0.890 33.520 32.600 0.050 0.000 1.537 172 M HN 0.866 nan 8.290 nan 0.000 0.424 173 C N 2.457 121.522 119.300 -0.391 0.000 2.500 173 C HA 0.713 5.131 4.460 -0.069 0.000 0.367 173 C C 0.210 174.954 174.990 -0.410 0.000 1.283 173 C CA -0.703 57.907 59.018 -0.679 0.000 2.456 173 C CB 0.222 27.012 27.740 -1.584 0.000 2.457 173 C HN 0.865 nan 8.230 nan 0.000 0.632 174 D N 0.477 120.661 120.400 -0.360 0.000 2.411 174 D HA 0.162 4.760 4.640 -0.069 0.000 0.251 174 D C -0.231 175.968 176.300 -0.167 0.000 1.201 174 D CA -0.724 53.160 54.000 -0.193 0.000 0.996 174 D CB 0.299 41.008 40.800 -0.151 0.000 1.101 174 D HN 0.908 nan 8.370 nan 0.000 0.504 175 W N 0.862 122.014 121.300 -0.247 0.000 2.313 175 W HA 0.393 5.010 4.660 -0.071 0.000 0.328 175 W C -0.262 176.131 176.519 -0.211 0.000 1.197 175 W CA -0.608 56.606 57.345 -0.218 0.000 1.235 175 W CB 0.869 30.242 29.460 -0.144 0.000 1.158 175 W HN 0.667 nan 8.180 nan 0.000 0.578 176 R N 3.216 122.988 120.500 -1.212 0.000 2.728 176 R HA 0.636 4.934 4.340 -0.069 0.000 0.274 176 R C -1.429 174.162 176.300 -1.181 0.000 1.032 176 R CA -0.944 54.558 56.100 -0.997 0.000 0.866 176 R CB 0.464 30.391 30.300 -0.621 0.000 1.263 176 R HN 0.429 nan 8.270 nan 0.000 0.475 177 A N 0.998 123.452 122.820 -0.610 0.000 2.386 177 A HA 0.613 4.891 4.320 -0.069 0.000 0.246 177 A C 1.079 178.561 177.584 -0.170 0.000 1.089 177 A CA 0.852 52.669 52.037 -0.366 0.000 0.790 177 A CB -0.626 18.285 19.000 -0.147 0.000 1.042 177 A HN 1.635 nan 8.150 nan 0.000 0.497 178 G N 0.489 109.214 108.800 -0.126 0.000 2.539 178 G HA2 -0.161 3.757 3.960 -0.069 0.000 0.256 178 G HA3 -0.161 3.757 3.960 -0.069 0.000 0.256 178 G C -0.540 174.359 174.900 -0.001 0.000 1.233 178 G CA 0.177 45.259 45.100 -0.031 0.000 0.936 178 G HN 0.972 nan 8.290 nan 0.000 0.571 179 D N 1.251 121.717 120.400 0.110 0.000 2.401 179 D HA 0.301 4.900 4.640 -0.069 0.000 0.254 179 D C 1.832 178.098 176.300 -0.057 0.000 1.192 179 D CA 0.513 54.559 54.000 0.076 0.000 0.885 179 D CB 1.351 42.237 40.800 0.143 0.000 1.147 179 D HN 1.047 nan 8.370 nan 0.000 0.478 180 V N 0.486 120.312 119.914 -0.147 0.000 2.591 180 V HA 0.048 4.127 4.120 -0.069 0.000 0.249 180 V C 0.592 176.396 176.094 -0.482 0.000 1.053 180 V CA 0.507 62.570 62.300 -0.396 0.000 1.068 180 V CB -0.640 30.947 31.823 -0.392 0.000 0.689 180 V HN 0.338 nan 8.190 nan 0.000 0.462 181 W N 0.000 121.225 121.300 -0.125 0.000 2.388 181 W HA 0.000 4.623 4.660 -0.062 0.000 0.303 181 W CA 0.000 57.312 57.345 -0.055 0.000 1.226 181 W CB 0.000 29.478 29.460 0.030 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535