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 2r5f_1_A DATA FIRST_RESID 59 DATA SEQUENCE QGLHLELETR LQKXYGIRQV IVVEATEPDD EESIKQAIGS AAAHYLETSL DATA SEQUENCE SAQDHIGISS WSSTIRAXVS HXHPXXGKQS AQEVVQLLGG VGXXGAFEAT DATA SEQUENCE LLTQRLATLL NCPAFLLPSX XXXXXXXXXQ RIVEXEEVKE VLHRFDSITL DATA SEQUENCE AIVGIGELEX XXXXXXXXXX XXXXXXXXLA ERGAVGDICL RYFDAQGKPV DATA SEQUENCE XXXXXXXVVS XGLGKLRSIN RVLGLAGGVR KVQAIKGALL GGYLDVLITD DATA SEQUENCE VGTARGLG 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 59 Q HA 0.000 nan 4.340 nan 0.000 0.214 59 Q C 0.000 176.007 176.000 0.012 0.000 1.003 59 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 59 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 60 G N 0.682 109.500 108.800 0.029 0.000 2.143 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 60 G C 0.455 175.333 174.900 -0.036 0.000 0.991 60 G CA 0.730 45.840 45.100 0.016 0.000 0.689 60 G HN 0.414 nan 8.290 nan 0.000 0.522 61 L N 0.042 121.212 121.223 -0.088 0.000 2.599 61 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 61 L C 1.060 177.579 176.870 -0.585 0.000 1.141 61 L CA 0.357 55.018 54.840 -0.299 0.000 0.877 61 L CB -0.007 41.848 42.059 -0.341 0.000 1.009 61 L HN 0.344 nan 8.230 nan 0.000 0.447 62 H N -0.332 118.745 119.070 0.012 0.000 2.535 62 H HA 0.242 4.798 4.556 -0.000 0.000 0.232 62 H C 1.103 176.440 175.328 0.015 0.000 1.405 62 H CA -0.173 55.882 56.048 0.012 0.000 1.224 62 H CB 0.689 30.458 29.762 0.012 0.000 1.763 62 H HN 0.196 nan 8.280 nan 0.000 0.529 63 L N -0.439 120.820 121.223 0.060 0.000 2.156 63 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 63 L C 2.050 178.951 176.870 0.051 0.000 1.095 63 L CA 1.211 56.080 54.840 0.049 0.000 0.770 63 L CB 0.046 42.119 42.059 0.023 0.000 0.914 63 L HN 0.330 nan 8.230 nan 0.000 0.439 64 E N 0.068 120.299 120.200 0.052 0.000 2.072 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 64 E C 2.081 178.715 176.600 0.056 0.000 0.985 64 E CA 0.879 57.307 56.400 0.046 0.000 0.801 64 E CB -0.117 29.607 29.700 0.040 0.000 0.750 64 E HN 0.221 nan 8.360 nan 0.000 0.452 65 L N 1.921 123.192 121.223 0.081 0.000 2.017 65 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 65 L C 1.910 178.818 176.870 0.062 0.000 1.073 65 L CA 1.838 56.720 54.840 0.070 0.000 0.745 65 L CB -0.358 41.745 42.059 0.074 0.000 0.894 65 L HN 0.040 nan 8.230 nan 0.000 0.432 66 E N -1.022 119.220 120.200 0.070 0.000 2.065 66 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 66 E C 1.962 178.593 176.600 0.051 0.000 1.016 66 E CA 2.150 58.585 56.400 0.058 0.000 0.818 66 E CB -0.412 29.323 29.700 0.059 0.000 0.749 66 E HN 0.548 nan 8.360 nan 0.000 0.453 67 T N 0.776 115.357 114.554 0.044 0.000 2.665 67 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 67 T C 1.822 176.539 174.700 0.028 0.000 1.035 67 T CA 1.436 63.556 62.100 0.033 0.000 1.151 67 T CB -0.207 68.677 68.868 0.026 0.000 0.862 67 T HN 0.154 nan 8.240 nan 0.000 0.438 68 R N 0.407 120.925 120.500 0.029 0.000 2.081 68 R HA 0.030 4.370 4.340 -0.000 0.000 0.235 68 R C 2.537 178.851 176.300 0.023 0.000 1.131 68 R CA 1.071 57.181 56.100 0.015 0.000 0.960 68 R CB -0.561 29.748 30.300 0.015 0.000 0.856 68 R HN 0.371 nan 8.270 nan 0.000 0.436 69 L N 0.714 121.981 121.223 0.073 0.000 2.046 69 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 69 L C 2.546 179.516 176.870 0.168 0.000 1.077 69 L CA 1.489 56.431 54.840 0.170 0.000 0.747 69 L CB -0.510 41.651 42.059 0.169 0.000 0.896 69 L HN 0.269 nan 8.230 nan 0.000 0.432 70 Q N 0.024 119.879 119.800 0.091 0.000 2.096 70 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 70 Q C 0.874 176.896 176.000 0.036 0.000 0.982 70 Q CA 1.230 57.072 55.803 0.065 0.000 0.850 70 Q CB -0.052 28.711 28.738 0.041 0.000 0.901 70 Q HN 0.447 nan 8.270 nan 0.000 0.422 74 G N 2.100 110.930 108.800 0.049 0.000 2.305 74 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.287 74 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.287 74 G C 0.081 174.998 174.900 0.029 0.000 1.036 74 G CA 0.725 45.837 45.100 0.020 0.000 0.887 74 G HN 0.534 nan 8.290 nan 0.000 0.505 75 I N -1.312 119.291 120.570 0.054 0.000 2.437 75 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 75 I C 1.574 177.706 176.117 0.024 0.000 0.984 75 I CA -1.454 59.864 61.300 0.031 0.000 1.214 75 I CB 0.782 38.801 38.000 0.031 0.000 1.365 75 I HN 0.112 nan 8.210 nan 0.000 0.469 76 R N 3.968 124.476 120.500 0.014 0.000 2.080 76 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 76 R C 0.319 176.634 176.300 0.025 0.000 1.137 76 R CA 1.559 57.670 56.100 0.018 0.000 0.943 76 R CB 0.110 30.422 30.300 0.020 0.000 0.846 76 R HN 0.758 nan 8.270 nan 0.000 0.431 77 Q N -0.181 119.631 119.800 0.020 0.000 2.331 77 Q HA 0.385 4.725 4.340 -0.000 0.000 0.272 77 Q C -1.963 174.038 176.000 0.002 0.000 1.062 77 Q CA -0.629 55.187 55.803 0.022 0.000 0.806 77 Q CB 2.639 31.401 28.738 0.041 0.000 1.312 77 Q HN 0.013 nan 8.270 nan 0.000 0.431 78 V N 4.951 124.872 119.914 0.012 0.000 2.588 78 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 78 V C -0.532 175.568 176.094 0.010 0.000 1.042 78 V CA -0.608 61.691 62.300 -0.001 0.000 0.877 78 V CB 1.974 33.807 31.823 0.017 0.000 0.996 78 V HN 0.721 nan 8.190 nan 0.000 0.425 79 I N 4.598 125.163 120.570 -0.007 0.000 2.389 79 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 79 I C -0.752 175.373 176.117 0.014 0.000 0.999 79 I CA -0.797 60.512 61.300 0.015 0.000 1.129 79 I CB 2.056 40.060 38.000 0.006 0.000 1.288 79 I HN 0.249 nan 8.210 nan 0.000 0.444 80 V N 6.959 126.899 119.914 0.043 0.000 2.417 80 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 80 V C 0.033 176.169 176.094 0.070 0.000 1.024 80 V CA -0.653 61.671 62.300 0.041 0.000 0.861 80 V CB 2.041 33.891 31.823 0.046 0.000 0.985 80 V HN 0.543 nan 8.190 nan 0.000 0.436 81 V N 2.146 122.081 119.914 0.036 0.000 2.769 81 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 81 V C -0.361 175.756 176.094 0.039 0.000 1.058 81 V CA -0.703 61.622 62.300 0.041 0.000 0.952 81 V CB 1.946 33.774 31.823 0.009 0.000 1.019 81 V HN 0.873 nan 8.190 nan 0.000 0.445 82 E N 2.814 123.050 120.200 0.060 0.000 2.146 82 E HA 0.633 4.983 4.350 -0.000 0.000 0.282 82 E C 0.003 176.616 176.600 0.023 0.000 0.989 82 E CA -0.573 55.856 56.400 0.050 0.000 0.799 82 E CB 1.837 31.593 29.700 0.094 0.000 1.088 82 E HN 1.094 nan 8.360 nan 0.000 0.397 83 A N 2.934 125.761 122.820 0.010 0.000 2.425 83 A HA 0.089 4.408 4.320 -0.000 0.000 0.249 83 A C 1.259 178.851 177.584 0.014 0.000 1.084 83 A CA -0.225 51.816 52.037 0.008 0.000 0.781 83 A CB 0.387 19.389 19.000 0.004 0.000 1.019 83 A HN 0.720 nan 8.150 nan 0.000 0.490 84 T N 1.403 115.966 114.554 0.015 0.000 2.665 84 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 84 T C 0.530 175.239 174.700 0.015 0.000 1.035 84 T CA 2.054 64.164 62.100 0.017 0.000 1.151 84 T CB -0.200 68.679 68.868 0.019 0.000 0.862 84 T HN 0.763 nan 8.240 nan 0.000 0.438 85 E N 0.982 121.190 120.200 0.014 0.000 2.173 85 E HA 0.194 4.544 4.350 -0.000 0.000 0.249 85 E C -2.082 174.523 176.600 0.008 0.000 0.923 85 E CA -1.969 54.438 56.400 0.011 0.000 0.754 85 E CB 1.689 31.396 29.700 0.011 0.000 1.177 85 E HN 0.158 nan 8.360 nan 0.000 0.430 86 P HA -0.173 nan 4.420 nan 0.000 0.221 86 P C 0.068 177.367 177.300 -0.002 0.000 1.145 86 P CA 1.149 64.250 63.100 0.001 0.000 0.795 86 P CB 0.161 31.862 31.700 0.002 0.000 0.775 87 D N -2.539 117.861 120.400 0.001 0.000 2.462 87 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 87 D C -0.356 175.946 176.300 0.003 0.000 1.173 87 D CA -0.283 53.718 54.000 0.001 0.000 0.831 87 D CB -0.518 40.283 40.800 0.002 0.000 1.001 87 D HN 0.069 nan 8.370 nan 0.000 0.499 88 D N 0.331 120.734 120.400 0.004 0.000 2.308 88 D HA 0.107 4.746 4.640 -0.000 0.000 0.242 88 D C 1.158 177.462 176.300 0.007 0.000 1.059 88 D CA -0.520 53.484 54.000 0.007 0.000 0.830 88 D CB 1.477 42.282 40.800 0.009 0.000 1.161 88 D HN -0.187 nan 8.370 nan 0.000 0.494 89 E N 2.649 122.853 120.200 0.008 0.000 2.085 89 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 89 E C 1.182 177.789 176.600 0.012 0.000 0.994 89 E CA 1.005 57.410 56.400 0.008 0.000 0.801 89 E CB 0.108 29.814 29.700 0.010 0.000 0.743 89 E HN 0.592 nan 8.360 nan 0.000 0.453 90 E N 1.146 121.354 120.200 0.014 0.000 2.072 90 E HA -0.093 4.256 4.350 -0.000 0.000 0.190 90 E C 2.128 178.742 176.600 0.024 0.000 0.982 90 E CA 1.174 57.586 56.400 0.019 0.000 0.803 90 E CB -0.258 29.453 29.700 0.018 0.000 0.755 90 E HN 0.059 nan 8.360 nan 0.000 0.453 91 S N -0.602 115.111 115.700 0.020 0.000 2.368 91 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 91 S C 1.955 176.564 174.600 0.016 0.000 1.030 91 S CA 1.295 59.508 58.200 0.021 0.000 0.999 91 S CB -0.372 62.838 63.200 0.016 0.000 0.844 91 S HN 0.372 nan 8.310 nan 0.000 0.459 92 I N 1.046 121.622 120.570 0.010 0.000 2.226 92 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 92 I C 2.592 178.711 176.117 0.004 0.000 1.100 92 I CA 1.288 62.589 61.300 0.002 0.000 1.374 92 I CB -0.253 37.746 38.000 -0.002 0.000 1.057 92 I HN 0.266 nan 8.210 nan 0.000 0.413 93 K N 0.116 120.524 120.400 0.013 0.000 2.097 93 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 93 K C 2.195 178.813 176.600 0.030 0.000 1.049 93 K CA 1.040 57.338 56.287 0.019 0.000 0.933 93 K CB -0.072 32.444 32.500 0.026 0.000 0.717 93 K HN 0.290 nan 8.250 nan 0.000 0.442 94 Q N 0.008 119.836 119.800 0.047 0.000 2.123 94 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 94 Q C 2.137 178.116 176.000 -0.035 0.000 0.966 94 Q CA 1.302 57.160 55.803 0.092 0.000 0.845 94 Q CB -0.258 28.565 28.738 0.142 0.000 0.907 94 Q HN 0.288 nan 8.270 nan 0.000 0.439 95 A N 0.847 123.646 122.820 -0.034 0.000 1.877 95 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 95 A C 2.199 179.736 177.584 -0.078 0.000 1.186 95 A CA 1.169 53.167 52.037 -0.065 0.000 0.620 95 A CB -0.668 18.316 19.000 -0.026 0.000 0.822 95 A HN 0.298 nan 8.150 nan 0.000 0.443 96 I N -0.354 120.187 120.570 -0.047 0.000 2.142 96 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 96 I C 2.759 178.846 176.117 -0.050 0.000 1.078 96 I CA 1.161 62.436 61.300 -0.041 0.000 1.343 96 I CB -0.707 37.276 38.000 -0.028 0.000 1.046 96 I HN 0.389 nan 8.210 nan 0.000 0.405 97 G N -0.311 108.466 108.800 -0.039 0.000 2.476 97 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 97 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 97 G C 1.786 176.618 174.900 -0.114 0.000 1.164 97 G CA 1.210 46.303 45.100 -0.011 0.000 0.768 97 G HN 0.402 nan 8.290 nan 0.000 0.560 98 S N 0.830 116.289 115.700 -0.402 0.000 2.359 98 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 98 S C 2.729 177.245 174.600 -0.140 0.000 1.035 98 S CA 1.797 59.682 58.200 -0.526 0.000 1.018 98 S CB -0.525 62.253 63.200 -0.704 0.000 0.876 98 S HN 0.608 nan 8.310 nan 0.000 0.448 99 A N 1.290 124.064 122.820 -0.076 0.000 1.933 99 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 99 A C 2.474 180.114 177.584 0.094 0.000 1.175 99 A CA 1.859 53.916 52.037 0.034 0.000 0.628 99 A CB -1.373 17.637 19.000 0.017 0.000 0.814 99 A HN 0.783 nan 8.150 nan 0.000 0.444 100 A N 0.007 122.852 122.820 0.042 0.000 1.877 100 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 100 A C 2.529 180.194 177.584 0.134 0.000 1.186 100 A CA 2.205 54.283 52.037 0.069 0.000 0.620 100 A CB -1.109 17.903 19.000 0.020 0.000 0.822 100 A HN 1.094 nan 8.150 nan 0.000 0.443 101 A N -1.253 121.628 122.820 0.102 0.000 1.883 101 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 101 A C 2.178 179.855 177.584 0.155 0.000 1.186 101 A CA 1.897 54.004 52.037 0.116 0.000 0.624 101 A CB -1.034 18.033 19.000 0.111 0.000 0.822 101 A HN 0.789 nan 8.150 nan 0.000 0.444 102 H N -2.791 116.322 119.070 0.072 0.000 2.363 102 H HA -0.172 4.383 4.556 -0.000 0.000 0.301 102 H C 2.023 177.399 175.328 0.080 0.000 1.074 102 H CA 1.842 57.930 56.048 0.067 0.000 1.354 102 H CB -0.205 29.589 29.762 0.053 0.000 1.397 102 H HN 0.595 nan 8.280 nan 0.000 0.516 103 Y N 0.991 121.258 120.300 -0.054 0.000 2.114 103 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 103 Y C 2.429 178.272 175.900 -0.094 0.000 1.165 103 Y CA 1.713 59.757 58.100 -0.094 0.000 1.148 103 Y CB -0.475 37.970 38.460 -0.025 0.000 0.972 103 Y HN 0.177 nan 8.280 nan 0.000 0.504 104 L N 0.313 121.567 121.223 0.052 0.000 2.156 104 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 104 L C 2.188 179.006 176.870 -0.087 0.000 1.095 104 L CA 1.642 56.479 54.840 -0.005 0.000 0.770 104 L CB -0.460 41.655 42.059 0.092 0.000 0.914 104 L HN 0.222 nan 8.230 nan 0.000 0.439 105 E N -1.557 118.594 120.200 -0.081 0.000 2.204 105 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 105 E C 1.767 178.264 176.600 -0.171 0.000 0.989 105 E CA 1.562 57.910 56.400 -0.086 0.000 0.824 105 E CB 0.075 29.767 29.700 -0.014 0.000 0.756 105 E HN 0.595 nan 8.360 nan 0.000 0.477 106 T N -4.157 110.215 114.554 -0.304 0.000 2.971 106 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 106 T C 1.532 176.051 174.700 -0.301 0.000 1.022 106 T CA -0.070 61.851 62.100 -0.298 0.000 0.980 106 T CB 0.538 69.177 68.868 -0.381 0.000 1.044 106 T HN -0.119 nan 8.240 nan 0.000 0.501 107 S N 0.535 115.981 115.700 -0.423 0.000 2.603 107 S HA 0.443 4.913 4.470 -0.000 0.000 0.232 107 S C -0.185 174.231 174.600 -0.307 0.000 1.016 107 S CA -0.575 57.340 58.200 -0.475 0.000 0.976 107 S CB 0.320 62.907 63.200 -1.023 0.000 0.921 107 S HN 0.394 nan 8.310 nan 0.000 0.516 108 L N 2.522 123.619 121.223 -0.210 0.000 2.326 108 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 108 L C 0.097 176.925 176.870 -0.069 0.000 1.092 108 L CA 0.099 54.879 54.840 -0.100 0.000 0.810 108 L CB 1.422 43.447 42.059 -0.057 0.000 1.153 108 L HN 0.046 nan 8.230 nan 0.000 0.439 109 S N 3.050 118.727 115.700 -0.038 0.000 2.593 109 S HA 0.686 5.156 4.470 -0.000 0.000 0.297 109 S C 0.995 175.585 174.600 -0.017 0.000 1.112 109 S CA -0.136 58.050 58.200 -0.024 0.000 1.043 109 S CB 1.585 64.779 63.200 -0.009 0.000 1.054 109 S HN 0.886 nan 8.310 nan 0.000 0.516 110 A N 2.481 125.291 122.820 -0.017 0.000 2.119 110 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 110 A C 1.814 179.381 177.584 -0.028 0.000 1.153 110 A CA 1.052 53.076 52.037 -0.021 0.000 0.692 110 A CB -0.538 18.452 19.000 -0.016 0.000 0.799 110 A HN 0.745 nan 8.150 nan 0.000 0.458 111 Q N 0.577 120.374 119.800 -0.005 0.000 2.432 111 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 111 Q C -0.382 175.650 176.000 0.053 0.000 0.945 111 Q CA 0.209 56.025 55.803 0.022 0.000 0.924 111 Q CB 0.049 28.819 28.738 0.053 0.000 1.016 111 Q HN 0.495 nan 8.270 nan 0.000 0.503 112 D N 0.590 121.009 120.400 0.032 0.000 2.424 112 D HA -0.001 4.639 4.640 -0.000 0.000 0.244 112 D C -0.421 175.896 176.300 0.029 0.000 1.134 112 D CA 0.387 54.436 54.000 0.083 0.000 0.881 112 D CB 0.430 41.262 40.800 0.053 0.000 1.191 112 D HN 0.216 nan 8.370 nan 0.000 0.445 113 H N 2.839 121.936 119.070 0.045 0.000 2.581 113 H HA 0.326 4.882 4.556 -0.000 0.000 0.308 113 H C 0.094 175.460 175.328 0.062 0.000 1.040 113 H CA -0.504 55.581 56.048 0.060 0.000 1.231 113 H CB 0.962 30.752 29.762 0.047 0.000 1.396 113 H HN 0.197 nan 8.280 nan 0.000 0.467 114 I N 2.324 122.983 120.570 0.149 0.000 2.365 114 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 114 I C 0.921 177.113 176.117 0.124 0.000 1.004 114 I CA -0.337 61.032 61.300 0.115 0.000 1.311 114 I CB 1.593 39.645 38.000 0.086 0.000 1.401 114 I HN 0.545 nan 8.210 nan 0.000 0.491 115 G N 6.776 115.631 108.800 0.092 0.000 2.452 115 G HA2 0.750 4.710 3.960 -0.000 0.000 0.324 115 G HA3 0.750 4.710 3.960 -0.000 0.000 0.324 115 G C -0.901 174.032 174.900 0.055 0.000 1.214 115 G CA -0.512 44.636 45.100 0.080 0.000 0.947 115 G HN 0.675 nan 8.290 nan 0.000 0.478 116 I N -0.929 119.680 120.570 0.066 0.000 2.608 116 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 116 I C -0.021 176.132 176.117 0.060 0.000 1.049 116 I CA -0.928 60.403 61.300 0.051 0.000 1.063 116 I CB 2.656 40.688 38.000 0.052 0.000 1.248 116 I HN 0.332 nan 8.210 nan 0.000 0.424 117 S N 2.998 118.727 115.700 0.048 0.000 3.065 117 S HA 0.116 4.585 4.470 -0.000 0.000 0.311 117 S C 1.244 175.920 174.600 0.127 0.000 1.204 117 S CA 0.012 58.259 58.200 0.079 0.000 1.040 117 S CB -0.395 62.830 63.200 0.041 0.000 1.436 117 S HN 0.787 nan 8.310 nan 0.000 0.532 118 S N 3.270 119.070 115.700 0.166 0.000 2.481 118 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 118 S C 0.975 175.605 174.600 0.049 0.000 0.996 118 S CA 0.106 58.355 58.200 0.082 0.000 0.942 118 S CB -0.371 62.845 63.200 0.026 0.000 0.768 118 S HN 0.889 nan 8.310 nan 0.000 0.520 119 W N 2.790 124.092 121.300 0.002 0.000 2.937 119 W HA 0.371 5.031 4.660 -0.000 0.000 0.245 119 W C 1.224 177.739 176.519 -0.007 0.000 1.306 119 W CA -0.236 57.109 57.345 -0.000 0.000 1.470 119 W CB -0.539 28.922 29.460 0.001 0.000 1.132 119 W HN 0.189 nan 8.180 nan 0.000 0.675 120 S N 0.500 116.298 115.700 0.163 0.000 2.505 120 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 120 S C 1.381 176.012 174.600 0.051 0.000 1.274 120 S CA 0.076 58.332 58.200 0.093 0.000 1.053 120 S CB 0.851 64.088 63.200 0.062 0.000 0.919 120 S HN 0.141 nan 8.310 nan 0.000 0.490 121 S N 3.721 119.449 115.700 0.046 0.000 2.461 121 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 121 S C 1.699 176.313 174.600 0.024 0.000 1.005 121 S CA 0.954 59.169 58.200 0.026 0.000 0.942 121 S CB -0.621 62.595 63.200 0.027 0.000 0.776 121 S HN 0.781 nan 8.310 nan 0.000 0.514 122 T N 3.065 117.634 114.554 0.026 0.000 2.821 122 T HA 0.146 4.496 4.350 -0.000 0.000 0.267 122 T C 1.705 176.420 174.700 0.025 0.000 1.046 122 T CA 1.059 63.173 62.100 0.023 0.000 1.139 122 T CB -0.420 68.456 68.868 0.012 0.000 0.871 122 T HN 0.375 nan 8.240 nan 0.000 0.454 123 I N 0.589 121.173 120.570 0.022 0.000 2.315 123 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 123 I C 2.857 178.983 176.117 0.016 0.000 1.117 123 I CA 1.015 62.328 61.300 0.021 0.000 1.404 123 I CB -0.356 37.657 38.000 0.022 0.000 1.071 123 I HN 0.110 nan 8.210 nan 0.000 0.419 124 R N 1.342 121.846 120.500 0.007 0.000 2.083 124 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 124 R C 1.433 177.736 176.300 0.005 0.000 1.137 124 R CA 1.199 57.292 56.100 -0.010 0.000 0.951 124 R CB -0.192 30.095 30.300 -0.023 0.000 0.851 124 R HN 0.356 nan 8.270 nan 0.000 0.434 128 S N 0.030 115.689 115.700 -0.068 0.000 2.507 128 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 128 S C 0.832 175.270 174.600 -0.270 0.000 0.988 128 S CA 0.739 58.844 58.200 -0.159 0.000 0.944 128 S CB -0.403 62.693 63.200 -0.173 0.000 0.762 128 S HN 0.682 nan 8.310 nan 0.000 0.526 136 K N 1.175 121.575 120.400 0.000 0.000 2.444 136 K HA 0.565 4.884 4.320 -0.000 0.000 0.252 136 K C -0.240 176.357 176.600 -0.004 0.000 0.993 136 K CA -0.846 55.439 56.287 -0.002 0.000 0.847 136 K CB 2.237 34.736 32.500 -0.002 0.000 1.340 136 K HN 0.489 nan 8.250 nan 0.000 0.446 137 Q N 1.061 120.857 119.800 -0.007 0.000 2.255 137 Q HA 0.056 4.396 4.340 -0.000 0.000 0.280 137 Q C -0.543 175.449 176.000 -0.012 0.000 1.068 137 Q CA 0.387 56.184 55.803 -0.011 0.000 0.911 137 Q CB 0.570 29.300 28.738 -0.013 0.000 1.157 137 Q HN 0.636 nan 8.270 nan 0.000 0.380 138 S N 2.050 117.742 115.700 -0.013 0.000 2.539 138 S HA 0.431 4.901 4.470 -0.000 0.000 0.221 138 S C -0.418 174.171 174.600 -0.019 0.000 0.987 138 S CA 0.108 58.300 58.200 -0.013 0.000 0.929 138 S CB 1.015 64.210 63.200 -0.007 0.000 0.832 138 S HN 0.685 nan 8.310 nan 0.000 0.492 139 A N 0.416 123.220 122.820 -0.027 0.000 2.601 139 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 139 A C -0.072 177.464 177.584 -0.079 0.000 1.075 139 A CA -0.504 51.506 52.037 -0.045 0.000 0.671 139 A CB 0.570 19.556 19.000 -0.022 0.000 1.277 139 A HN -0.104 nan 8.150 nan 0.000 0.417 140 Q N 0.448 120.143 119.800 -0.175 0.000 2.083 140 Q HA 0.017 4.356 4.340 -0.000 0.000 0.198 140 Q C 0.255 176.185 176.000 -0.116 0.000 0.969 140 Q CA 2.096 57.744 55.803 -0.260 0.000 0.838 140 Q CB -0.026 28.258 28.738 -0.757 0.000 0.900 140 Q HN 0.885 nan 8.270 nan 0.000 0.436 141 E N -2.211 117.957 120.200 -0.053 0.000 2.409 141 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 141 E C -1.357 175.331 176.600 0.147 0.000 1.079 141 E CA -0.624 55.858 56.400 0.137 0.000 0.840 141 E CB 1.223 31.158 29.700 0.392 0.000 1.309 141 E HN -0.197 nan 8.360 nan 0.000 0.447 142 V N 1.331 121.354 119.914 0.181 0.000 2.407 142 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 142 V C -0.637 175.605 176.094 0.247 0.000 1.018 142 V CA -0.745 61.651 62.300 0.160 0.000 0.842 142 V CB 1.528 33.403 31.823 0.085 0.000 0.996 142 V HN 0.553 nan 8.190 nan 0.000 0.426 143 V N 4.525 124.591 119.914 0.253 0.000 2.435 143 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 143 V C 0.126 176.362 176.094 0.237 0.000 1.030 143 V CA -0.655 61.826 62.300 0.303 0.000 0.881 143 V CB 1.678 33.684 31.823 0.305 0.000 0.983 143 V HN 0.966 nan 8.190 nan 0.000 0.445 144 Q N 3.309 123.254 119.800 0.242 0.000 2.286 144 Q HA 0.276 4.616 4.340 -0.000 0.000 0.267 144 Q C 0.145 176.305 176.000 0.267 0.000 1.028 144 Q CA 0.003 55.933 55.803 0.210 0.000 0.901 144 Q CB 0.708 29.562 28.738 0.193 0.000 1.183 144 Q HN 0.783 nan 8.270 nan 0.000 0.392 145 L N 4.525 125.862 121.223 0.191 0.000 2.607 145 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 145 L C -0.401 176.546 176.870 0.127 0.000 1.123 145 L CA -0.074 54.834 54.840 0.114 0.000 0.890 145 L CB 0.352 42.371 42.059 -0.067 0.000 1.103 145 L HN 0.531 nan 8.230 nan 0.000 0.468 146 L N -0.334 121.011 121.223 0.204 0.000 2.526 146 L HA 0.806 5.146 4.340 -0.000 0.000 0.263 146 L C -0.875 176.202 176.870 0.344 0.000 0.943 146 L CA -0.214 54.741 54.840 0.191 0.000 0.859 146 L CB 1.871 43.985 42.059 0.092 0.000 1.313 146 L HN -0.106 nan 8.230 nan 0.000 0.406 147 G N 1.579 110.548 108.800 0.283 0.000 2.706 147 G HA2 0.761 4.721 3.960 -0.000 0.000 0.297 147 G HA3 0.761 4.721 3.960 -0.000 0.000 0.297 147 G C -1.082 173.971 174.900 0.255 0.000 1.403 147 G CA -0.058 45.282 45.100 0.400 0.000 0.954 147 G HN 1.077 nan 8.290 nan 0.000 0.500 148 G N -1.257 107.772 108.800 0.381 0.000 2.976 148 G HA2 0.673 4.633 3.960 -0.000 0.000 0.276 148 G HA3 0.673 4.633 3.960 -0.000 0.000 0.276 148 G C -1.579 173.491 174.900 0.283 0.000 1.207 148 G CA -0.418 44.806 45.100 0.207 0.000 0.803 148 G HN 1.092 nan 8.290 nan 0.000 0.572 149 V N 0.571 120.619 119.914 0.224 0.000 2.604 149 V HA 0.692 4.811 4.120 -0.000 0.000 0.305 149 V C 1.068 177.297 176.094 0.226 0.000 1.043 149 V CA -0.103 62.309 62.300 0.187 0.000 0.888 149 V CB 1.155 33.039 31.823 0.102 0.000 0.995 149 V HN 1.084 nan 8.190 nan 0.000 0.429 154 A N -0.027 122.583 122.820 -0.350 0.000 1.930 154 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 154 A C 2.161 179.661 177.584 -0.141 0.000 1.175 154 A CA 2.159 54.013 52.037 -0.305 0.000 0.627 154 A CB -0.567 18.547 19.000 0.189 0.000 0.815 154 A HN 0.643 nan 8.150 nan 0.000 0.443 155 F N 1.225 121.060 119.950 -0.192 0.000 2.146 155 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 155 F C 2.203 177.898 175.800 -0.175 0.000 1.096 155 F CA 1.681 59.599 58.000 -0.135 0.000 1.275 155 F CB -0.290 38.659 39.000 -0.084 0.000 1.008 155 F HN 0.272 nan 8.300 nan 0.000 0.480 156 E N 0.267 120.331 120.200 -0.226 0.000 2.153 156 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 156 E C 2.362 178.747 176.600 -0.357 0.000 0.988 156 E CA 1.127 57.330 56.400 -0.328 0.000 0.811 156 E CB -0.728 28.825 29.700 -0.245 0.000 0.746 156 E HN 0.451 nan 8.360 nan 0.000 0.466 157 A N 0.869 123.408 122.820 -0.468 0.000 1.929 157 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 157 A C 2.425 179.862 177.584 -0.246 0.000 1.176 157 A CA 1.613 53.364 52.037 -0.476 0.000 0.628 157 A CB -0.637 17.775 19.000 -0.981 0.000 0.816 157 A HN 0.185 nan 8.150 nan 0.000 0.444 158 T N 0.288 114.730 114.554 -0.186 0.000 2.674 158 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 158 T C 1.854 176.464 174.700 -0.150 0.000 1.039 158 T CA 1.579 63.629 62.100 -0.083 0.000 1.150 158 T CB -0.412 68.482 68.868 0.044 0.000 0.864 158 T HN 0.340 nan 8.240 nan 0.000 0.427 159 L N 1.052 122.095 121.223 -0.300 0.000 2.079 159 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 159 L C 2.119 178.870 176.870 -0.198 0.000 1.081 159 L CA 1.452 56.102 54.840 -0.315 0.000 0.752 159 L CB -0.734 41.033 42.059 -0.487 0.000 0.896 159 L HN 0.178 nan 8.230 nan 0.000 0.433 160 L N -1.104 120.011 121.223 -0.181 0.000 2.056 160 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 160 L C 2.317 179.142 176.870 -0.075 0.000 1.078 160 L CA 2.370 57.137 54.840 -0.122 0.000 0.749 160 L CB -0.930 41.057 42.059 -0.120 0.000 0.901 160 L HN 0.335 nan 8.230 nan 0.000 0.433 161 T N -1.140 113.379 114.554 -0.059 0.000 2.746 161 T HA -0.241 4.108 4.350 -0.000 0.000 0.267 161 T C 1.751 176.438 174.700 -0.022 0.000 1.039 161 T CA 1.569 63.661 62.100 -0.013 0.000 1.142 161 T CB -0.247 68.633 68.868 0.019 0.000 0.866 161 T HN 0.321 nan 8.240 nan 0.000 0.444 162 Q N 1.401 121.172 119.800 -0.048 0.000 2.050 162 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 162 Q C 2.345 178.311 176.000 -0.056 0.000 0.980 162 Q CA 1.600 57.370 55.803 -0.056 0.000 0.840 162 Q CB -0.299 28.397 28.738 -0.071 0.000 0.898 162 Q HN 0.418 nan 8.270 nan 0.000 0.424 163 R N -0.561 119.898 120.500 -0.069 0.000 2.096 163 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 163 R C 2.246 178.522 176.300 -0.041 0.000 1.139 163 R CA 1.553 57.616 56.100 -0.061 0.000 0.952 163 R CB -0.628 29.627 30.300 -0.075 0.000 0.854 163 R HN 0.303 nan 8.270 nan 0.000 0.436 164 L N 0.468 121.673 121.223 -0.031 0.000 2.083 164 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 164 L C 2.197 179.062 176.870 -0.008 0.000 1.083 164 L CA 1.935 56.767 54.840 -0.013 0.000 0.752 164 L CB -0.586 41.473 42.059 0.000 0.000 0.899 164 L HN 0.143 nan 8.230 nan 0.000 0.433 165 A N -1.712 121.101 122.820 -0.012 0.000 1.933 165 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 165 A C 2.259 179.828 177.584 -0.024 0.000 1.175 165 A CA 2.190 54.217 52.037 -0.017 0.000 0.628 165 A CB -1.128 17.854 19.000 -0.031 0.000 0.814 165 A HN 0.499 nan 8.150 nan 0.000 0.444 166 T N 0.486 115.023 114.554 -0.029 0.000 2.674 166 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 166 T C 1.830 176.521 174.700 -0.016 0.000 1.039 166 T CA 1.493 63.577 62.100 -0.026 0.000 1.150 166 T CB -0.426 68.423 68.868 -0.031 0.000 0.864 166 T HN 0.367 nan 8.240 nan 0.000 0.427 167 L N 0.501 121.716 121.223 -0.013 0.000 2.013 167 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 167 L C 2.224 179.096 176.870 0.002 0.000 1.073 167 L CA 1.333 56.171 54.840 -0.003 0.000 0.753 167 L CB -0.521 41.535 42.059 -0.005 0.000 0.890 167 L HN 0.269 nan 8.230 nan 0.000 0.432 168 L N -0.642 120.581 121.223 -0.001 0.000 2.599 168 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 168 L C 0.336 177.203 176.870 -0.006 0.000 1.141 168 L CA -0.082 54.757 54.840 -0.000 0.000 0.877 168 L CB -0.384 41.676 42.059 0.002 0.000 1.009 168 L HN 0.388 nan 8.230 nan 0.000 0.447 169 N N 0.255 118.949 118.700 -0.009 0.000 2.735 169 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 169 N C -0.256 175.243 175.510 -0.018 0.000 1.083 169 N CA 1.141 54.183 53.050 -0.013 0.000 0.703 169 N CB -1.727 36.755 38.487 -0.009 0.000 1.005 169 N HN 0.590 nan 8.380 nan 0.000 0.550 170 C N -3.248 116.039 119.300 -0.022 0.000 3.108 170 C HA 0.847 5.307 4.460 -0.000 0.000 0.321 170 C C -2.415 172.546 174.990 -0.048 0.000 1.357 170 C CA -1.972 57.031 59.018 -0.025 0.000 1.562 170 C CB 1.287 29.017 27.740 -0.016 0.000 2.003 170 C HN 0.049 nan 8.230 nan 0.000 0.460 171 P HA 0.436 nan 4.420 nan 0.000 0.271 171 P C -0.556 176.618 177.300 -0.211 0.000 1.218 171 P CA 0.520 63.513 63.100 -0.177 0.000 0.780 171 P CB 0.448 32.014 31.700 -0.224 0.000 0.901 172 A N 2.372 125.005 122.820 -0.313 0.000 2.340 172 A HA 0.737 5.057 4.320 -0.000 0.000 0.331 172 A C -1.196 176.129 177.584 -0.431 0.000 1.140 172 A CA -0.470 51.443 52.037 -0.207 0.000 0.801 172 A CB 0.409 19.347 19.000 -0.103 0.000 1.234 172 A HN 0.387 nan 8.150 nan 0.000 0.469 173 F N 1.809 121.794 119.950 0.059 0.000 2.445 173 F HA 0.533 5.060 4.527 -0.000 0.000 0.348 173 F C -0.175 175.671 175.800 0.076 0.000 1.125 173 F CA -0.235 57.805 58.000 0.066 0.000 0.983 173 F CB 1.508 40.557 39.000 0.080 0.000 1.198 173 F HN 0.346 nan 8.300 nan 0.000 0.436 174 L N 3.976 125.305 121.223 0.177 0.000 2.319 174 L HA 0.622 4.962 4.340 -0.000 0.000 0.267 174 L C -0.649 176.306 176.870 0.141 0.000 1.011 174 L CA -1.029 53.891 54.840 0.133 0.000 0.818 174 L CB 2.330 44.434 42.059 0.076 0.000 1.316 174 L HN 0.467 nan 8.230 nan 0.000 0.432 175 L N 2.687 123.997 121.223 0.144 0.000 2.502 175 L HA 0.373 4.713 4.340 -0.000 0.000 0.247 175 L C -2.332 174.623 176.870 0.142 0.000 1.180 175 L CA -1.561 53.366 54.840 0.144 0.000 0.956 175 L CB 0.906 43.070 42.059 0.175 0.000 1.282 175 L HN 0.251 nan 8.230 nan 0.000 0.470 176 P HA 0.093 nan 4.420 nan 0.000 0.264 176 P C -0.215 177.154 177.300 0.115 0.000 1.193 176 P CA 0.492 63.666 63.100 0.124 0.000 0.763 176 P CB 1.256 33.013 31.700 0.093 0.000 0.810 189 R N 1.093 121.594 120.500 0.002 0.000 2.697 189 R HA 0.316 4.656 4.340 -0.000 0.000 0.265 189 R C -0.111 176.191 176.300 0.002 0.000 1.009 189 R CA 0.318 56.419 56.100 0.002 0.000 1.099 189 R CB 0.319 30.619 30.300 0.001 0.000 0.965 189 R HN 0.329 nan 8.270 nan 0.000 0.428 190 I N 1.014 121.586 120.570 0.003 0.000 2.842 190 I HA -0.037 4.133 4.170 -0.000 0.000 0.297 190 I C 1.302 177.422 176.117 0.005 0.000 1.380 190 I CA -0.624 60.678 61.300 0.004 0.000 1.018 190 I CB 2.179 40.182 38.000 0.005 0.000 1.311 190 I HN 0.395 nan 8.210 nan 0.000 0.439 191 V N 2.416 122.333 119.914 0.005 0.000 2.594 191 V HA -0.102 4.018 4.120 -0.000 0.000 0.253 191 V C 0.960 177.060 176.094 0.011 0.000 1.069 191 V CA 1.006 63.311 62.300 0.007 0.000 1.082 191 V CB -1.004 30.823 31.823 0.007 0.000 0.680 191 V HN 0.771 nan 8.190 nan 0.000 0.469 195 E N 0.511 120.725 120.200 0.023 0.000 2.118 195 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 195 E C 1.757 178.382 176.600 0.043 0.000 0.992 195 E CA 1.725 58.151 56.400 0.043 0.000 0.804 195 E CB 0.130 29.858 29.700 0.046 0.000 0.741 195 E HN 0.067 nan 8.360 nan 0.000 0.458 196 V N 1.682 121.611 119.914 0.025 0.000 2.358 196 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 196 V C 2.096 178.170 176.094 -0.034 0.000 1.047 196 V CA 1.645 63.951 62.300 0.011 0.000 1.035 196 V CB -0.338 31.494 31.823 0.015 0.000 0.658 196 V HN 0.193 nan 8.190 nan 0.000 0.452 197 K N -0.050 120.331 120.400 -0.032 0.000 2.211 197 K HA -0.218 4.102 4.320 -0.000 0.000 0.203 197 K C 2.110 178.675 176.600 -0.059 0.000 1.050 197 K CA 1.443 57.697 56.287 -0.055 0.000 0.945 197 K CB -0.082 32.396 32.500 -0.038 0.000 0.732 197 K HN 0.495 nan 8.250 nan 0.000 0.451 198 E N 1.192 121.375 120.200 -0.029 0.000 2.058 198 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 198 E C 1.819 178.389 176.600 -0.048 0.000 0.997 198 E CA 1.281 57.676 56.400 -0.008 0.000 0.801 198 E CB 0.001 29.752 29.700 0.084 0.000 0.746 198 E HN -0.010 nan 8.360 nan 0.000 0.450 199 V N 0.730 120.620 119.914 -0.039 0.000 2.307 199 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 199 V C 2.475 178.297 176.094 -0.452 0.000 1.045 199 V CA 1.706 63.940 62.300 -0.110 0.000 1.024 199 V CB -0.521 31.309 31.823 0.013 0.000 0.651 199 V HN 0.340 nan 8.190 nan 0.000 0.449 200 L N -0.332 120.575 121.223 -0.528 0.000 2.081 200 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 200 L C 2.587 179.137 176.870 -0.533 0.000 1.080 200 L CA 2.195 56.540 54.840 -0.824 0.000 0.754 200 L CB -0.838 40.980 42.059 -0.401 0.000 0.893 200 L HN 0.484 nan 8.230 nan 0.000 0.433 201 H N 0.232 119.094 119.070 -0.347 0.000 2.387 201 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 201 H C 2.270 177.474 175.328 -0.208 0.000 1.099 201 H CA 1.453 57.365 56.048 -0.225 0.000 1.315 201 H CB 0.204 29.859 29.762 -0.179 0.000 1.380 201 H HN 0.044 nan 8.280 nan 0.000 0.513 202 R N -0.343 120.003 120.500 -0.256 0.000 2.148 202 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 202 R C 1.928 178.224 176.300 -0.007 0.000 1.088 202 R CA 0.458 56.430 56.100 -0.213 0.000 0.985 202 R CB -0.797 29.341 30.300 -0.270 0.000 0.880 202 R HN 0.361 nan 8.270 nan 0.000 0.451 203 F N 1.979 121.858 119.950 -0.120 0.000 2.147 203 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 203 F C 1.768 177.505 175.800 -0.104 0.000 1.084 203 F CA 0.720 58.673 58.000 -0.079 0.000 1.268 203 F CB -0.716 38.254 39.000 -0.049 0.000 1.009 203 F HN 0.084 nan 8.300 nan 0.000 0.486 204 D N -0.860 119.560 120.400 0.033 0.000 2.317 204 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 204 D C 1.981 178.214 176.300 -0.112 0.000 0.966 204 D CA 0.882 54.851 54.000 -0.052 0.000 0.876 204 D CB 0.079 40.816 40.800 -0.106 0.000 0.927 204 D HN 0.248 nan 8.370 nan 0.000 0.519 205 S N 0.428 116.035 115.700 -0.155 0.000 2.478 205 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 205 S C 1.152 175.624 174.600 -0.215 0.000 1.008 205 S CA -0.241 57.796 58.200 -0.271 0.000 0.928 205 S CB 0.639 63.613 63.200 -0.377 0.000 0.781 205 S HN 0.172 nan 8.310 nan 0.000 0.518 206 I N 3.133 123.676 120.570 -0.045 0.000 2.752 206 I HA -0.072 4.098 4.170 -0.000 0.000 0.289 206 I C 1.695 177.824 176.117 0.021 0.000 1.197 206 I CA 0.431 61.756 61.300 0.040 0.000 1.432 206 I CB 0.843 38.876 38.000 0.055 0.000 1.359 206 I HN 0.267 nan 8.210 nan 0.000 0.571 207 T N 3.682 118.280 114.554 0.073 0.000 2.955 207 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 207 T C 0.017 174.755 174.700 0.063 0.000 1.002 207 T CA -0.175 61.961 62.100 0.060 0.000 0.970 207 T CB 0.307 69.229 68.868 0.091 0.000 1.091 207 T HN 0.298 nan 8.240 nan 0.000 0.495 208 L N 2.244 123.512 121.223 0.076 0.000 2.415 208 L HA 0.840 5.180 4.340 -0.000 0.000 0.268 208 L C -0.808 176.096 176.870 0.055 0.000 0.984 208 L CA -1.231 53.651 54.840 0.070 0.000 0.853 208 L CB 1.169 43.282 42.059 0.089 0.000 1.215 208 L HN 0.263 nan 8.230 nan 0.000 0.419 209 A N 6.340 129.177 122.820 0.029 0.000 2.274 209 A HA 0.760 5.080 4.320 -0.000 0.000 0.309 209 A C -0.476 177.113 177.584 0.008 0.000 1.226 209 A CA -0.370 51.671 52.037 0.006 0.000 0.853 209 A CB 0.149 19.131 19.000 -0.030 0.000 1.146 209 A HN 0.687 nan 8.150 nan 0.000 0.518 210 I N 3.701 124.279 120.570 0.012 0.000 2.330 210 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 210 I C -0.354 175.761 176.117 -0.003 0.000 1.001 210 I CA -0.791 60.512 61.300 0.006 0.000 1.193 210 I CB 1.547 39.562 38.000 0.025 0.000 1.345 210 I HN 0.491 nan 8.210 nan 0.000 0.461 211 V N 2.451 122.355 119.914 -0.017 0.000 2.841 211 V HA 0.921 5.040 4.120 -0.000 0.000 0.310 211 V C 0.086 176.170 176.094 -0.016 0.000 1.090 211 V CA -0.471 61.818 62.300 -0.019 0.000 0.930 211 V CB 1.357 33.157 31.823 -0.038 0.000 1.014 211 V HN 0.730 nan 8.190 nan 0.000 0.425 212 G N 2.319 111.115 108.800 -0.006 0.000 2.547 212 G HA2 0.728 4.688 3.960 -0.000 0.000 0.291 212 G HA3 0.728 4.688 3.960 -0.000 0.000 0.291 212 G C -0.892 174.002 174.900 -0.010 0.000 1.211 212 G CA -0.831 44.267 45.100 -0.004 0.000 0.950 212 G HN 0.871 nan 8.290 nan 0.000 0.504 213 I N 0.481 121.049 120.570 -0.003 0.000 2.439 213 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 213 I C 0.631 176.742 176.117 -0.011 0.000 1.021 213 I CA -0.596 60.712 61.300 0.014 0.000 1.091 213 I CB 2.144 40.175 38.000 0.051 0.000 1.242 213 I HN 0.573 nan 8.210 nan 0.000 0.439 214 G N 5.104 113.866 108.800 -0.064 0.000 2.400 214 G HA2 0.484 4.444 3.960 -0.000 0.000 0.301 214 G HA3 0.484 4.444 3.960 -0.000 0.000 0.301 214 G C -0.491 174.358 174.900 -0.084 0.000 1.154 214 G CA -0.324 44.729 45.100 -0.078 0.000 0.852 214 G HN 0.595 nan 8.290 nan 0.000 0.511 215 E N 1.946 122.122 120.200 -0.039 0.000 2.277 215 E HA 0.271 4.621 4.350 -0.000 0.000 0.274 215 E C -1.115 175.481 176.600 -0.007 0.000 1.022 215 E CA -0.818 55.566 56.400 -0.027 0.000 0.853 215 E CB 2.129 31.826 29.700 -0.004 0.000 1.086 215 E HN 0.310 nan 8.360 nan 0.000 0.397 216 L N 2.854 124.078 121.223 0.002 0.000 2.262 216 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 216 L C -0.366 176.503 176.870 -0.001 0.000 1.035 216 L CA 0.201 55.055 54.840 0.023 0.000 0.820 216 L CB -0.097 41.984 42.059 0.036 0.000 1.204 216 L HN 0.809 nan 8.230 nan 0.000 0.424 238 A N 0.796 123.525 122.820 -0.151 0.000 1.859 238 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 238 A C 1.815 179.363 177.584 -0.059 0.000 1.198 238 A CA 2.469 54.452 52.037 -0.090 0.000 0.629 238 A CB -0.619 18.336 19.000 -0.074 0.000 0.830 238 A HN 0.546 nan 8.150 nan 0.000 0.446 239 E N -1.148 119.018 120.200 -0.057 0.000 2.267 239 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 239 E C 2.250 178.830 176.600 -0.034 0.000 0.998 239 E CA 1.035 57.412 56.400 -0.039 0.000 0.830 239 E CB -0.126 29.551 29.700 -0.038 0.000 0.751 239 E HN 0.556 nan 8.360 nan 0.000 0.491 240 R N -1.074 119.399 120.500 -0.046 0.000 2.093 240 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 240 R C 1.409 177.699 176.300 -0.018 0.000 1.101 240 R CA 1.233 57.313 56.100 -0.034 0.000 0.979 240 R CB 0.363 30.637 30.300 -0.044 0.000 0.877 240 R HN 0.270 nan 8.270 nan 0.000 0.441 241 G N -2.078 106.709 108.800 -0.020 0.000 4.362 241 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.220 241 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.220 241 G C -0.425 174.482 174.900 0.011 0.000 0.795 241 G CA -0.104 44.999 45.100 0.004 0.000 0.920 241 G HN 0.396 nan 8.290 nan 0.000 0.715 242 A N 0.719 123.528 122.820 -0.018 0.000 2.425 242 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 242 A C 1.537 179.109 177.584 -0.021 0.000 1.084 242 A CA 0.585 52.613 52.037 -0.015 0.000 0.781 242 A CB 1.014 19.990 19.000 -0.039 0.000 1.019 242 A HN 1.375 nan 8.150 nan 0.000 0.490 243 V N 0.204 120.095 119.914 -0.038 0.000 3.572 243 V HA 0.638 4.758 4.120 -0.000 0.000 0.260 243 V C 0.673 176.699 176.094 -0.114 0.000 1.324 243 V CA 0.959 63.242 62.300 -0.030 0.000 1.068 243 V CB -0.429 31.423 31.823 0.049 0.000 0.837 243 V HN 1.538 nan 8.190 nan 0.000 0.450 244 G N 0.398 108.975 108.800 -0.371 0.000 2.548 244 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 244 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 244 G C -2.424 171.806 174.900 -1.115 0.000 1.349 244 G CA 0.114 44.864 45.100 -0.583 0.000 0.792 244 G HN 0.572 nan 8.290 nan 0.000 0.481 245 D N -1.259 118.592 120.400 -0.915 0.000 2.736 245 D HA 0.489 5.129 4.640 -0.000 0.000 0.223 245 D C -1.441 174.669 176.300 -0.315 0.000 1.231 245 D CA -0.496 52.967 54.000 -0.894 0.000 0.818 245 D CB 2.347 42.316 40.800 -1.385 0.000 1.587 245 D HN 0.415 nan 8.370 nan 0.000 0.463 246 I N 0.879 121.352 120.570 -0.162 0.000 2.436 246 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 246 I C 0.299 176.299 176.117 -0.195 0.000 1.010 246 I CA -0.701 60.528 61.300 -0.118 0.000 1.098 246 I CB 1.679 39.622 38.000 -0.095 0.000 1.266 246 I HN 0.699 nan 8.210 nan 0.000 0.434 247 C N 6.026 125.227 119.300 -0.166 0.000 4.365 247 C HA -0.172 4.287 4.460 -0.000 0.000 0.299 247 C C 1.241 176.112 174.990 -0.198 0.000 1.409 247 C CA 0.097 59.025 59.018 -0.151 0.000 2.007 247 C CB -2.743 24.919 27.740 -0.130 0.000 1.264 247 C HN 0.890 nan 8.230 nan 0.000 0.777 248 L N -2.038 119.010 121.223 -0.292 0.000 4.429 248 L HA -0.205 4.135 4.340 -0.000 0.000 0.422 248 L C 0.735 177.445 176.870 -0.267 0.000 1.149 248 L CA 1.585 56.235 54.840 -0.316 0.000 0.972 248 L CB -0.709 41.231 42.059 -0.199 0.000 2.059 248 L HN 0.637 nan 8.230 nan 0.000 0.870 249 R N 0.046 120.368 120.500 -0.298 0.000 2.229 249 R HA 0.451 4.790 4.340 -0.000 0.000 0.332 249 R C -0.470 175.660 176.300 -0.284 0.000 0.989 249 R CA -0.428 55.566 56.100 -0.178 0.000 0.842 249 R CB 0.422 30.649 30.300 -0.122 0.000 1.119 249 R HN 0.045 nan 8.270 nan 0.000 0.456 250 Y N 3.294 123.516 120.300 -0.130 0.000 2.301 250 Y HA 0.352 4.902 4.550 -0.000 0.000 0.325 250 Y C 0.515 176.348 175.900 -0.112 0.000 1.203 250 Y CA -0.202 57.754 58.100 -0.240 0.000 1.255 250 Y CB 0.806 39.144 38.460 -0.203 0.000 1.232 250 Y HN 0.455 nan 8.280 nan 0.000 0.501 251 F N -0.723 119.283 119.950 0.092 0.000 2.643 251 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 251 F C -0.897 174.960 175.800 0.095 0.000 1.096 251 F CA -1.660 56.390 58.000 0.083 0.000 0.953 251 F CB 0.706 39.753 39.000 0.080 0.000 1.345 251 F HN 0.401 nan 8.300 nan 0.000 0.468 252 D N 0.951 121.570 120.400 0.365 0.000 2.511 252 D HA 0.475 5.115 4.640 -0.000 0.000 0.276 252 D C 1.139 177.615 176.300 0.293 0.000 1.220 252 D CA -0.201 53.940 54.000 0.234 0.000 1.077 252 D CB 0.594 41.479 40.800 0.142 0.000 1.126 252 D HN 0.800 nan 8.370 nan 0.000 0.583 253 A N -0.953 121.974 122.820 0.178 0.000 2.076 253 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 253 A C 1.931 179.596 177.584 0.135 0.000 1.160 253 A CA 1.496 53.625 52.037 0.154 0.000 0.653 253 A CB -0.715 18.344 19.000 0.098 0.000 0.801 253 A HN 0.600 nan 8.150 nan 0.000 0.455 254 Q N -2.285 117.587 119.800 0.120 0.000 2.282 254 Q HA 0.328 4.668 4.340 -0.000 0.000 0.206 254 Q C 0.904 176.935 176.000 0.050 0.000 0.878 254 Q CA 0.374 56.221 55.803 0.073 0.000 0.944 254 Q CB 0.559 29.328 28.738 0.052 0.000 1.100 254 Q HN 0.831 nan 8.270 nan 0.000 0.509 255 G N 1.746 110.617 108.800 0.119 0.000 2.141 255 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 255 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 255 G C -0.022 174.997 174.900 0.199 0.000 0.984 255 G CA -0.049 45.095 45.100 0.074 0.000 0.660 255 G HN 0.198 nan 8.290 nan 0.000 0.525 256 K N 1.175 121.691 120.400 0.193 0.000 2.276 256 K HA 0.463 4.782 4.320 -0.000 0.000 0.283 256 K C -2.291 174.452 176.600 0.239 0.000 1.044 256 K CA -1.814 54.580 56.287 0.178 0.000 0.944 256 K CB 0.909 33.477 32.500 0.112 0.000 1.012 256 K HN 0.013 nan 8.250 nan 0.000 0.472 257 P HA -0.038 nan 4.420 nan 0.000 0.266 257 P C -0.891 176.493 177.300 0.139 0.000 1.195 257 P CA -0.252 62.964 63.100 0.194 0.000 0.768 257 P CB 0.849 32.635 31.700 0.143 0.000 0.838 267 V N 4.510 124.467 119.914 0.072 0.000 2.427 267 V HA 0.950 5.070 4.120 -0.000 0.000 0.286 267 V C 0.299 176.482 176.094 0.148 0.000 1.034 267 V CA 0.372 62.741 62.300 0.114 0.000 0.893 267 V CB 1.768 33.666 31.823 0.126 0.000 0.982 267 V HN 1.159 nan 8.190 nan 0.000 0.452 271 L N 0.682 121.865 121.223 -0.067 0.000 2.109 271 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 271 L C 3.026 179.946 176.870 0.083 0.000 1.086 271 L CA 1.649 56.423 54.840 -0.109 0.000 0.760 271 L CB -0.394 41.554 42.059 -0.185 0.000 0.910 271 L HN 0.745 nan 8.230 nan 0.000 0.437 272 G N 0.302 109.156 108.800 0.089 0.000 2.446 272 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 272 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 272 G C 1.661 176.594 174.900 0.056 0.000 1.168 272 G CA 0.657 45.811 45.100 0.090 0.000 0.771 272 G HN 0.286 nan 8.290 nan 0.000 0.551 273 K N -0.441 119.973 120.400 0.024 0.000 2.063 273 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 273 K C 2.385 178.977 176.600 -0.014 0.000 1.048 273 K CA 1.003 57.290 56.287 0.001 0.000 0.928 273 K CB -0.302 32.189 32.500 -0.014 0.000 0.713 273 K HN 0.266 nan 8.250 nan 0.000 0.442 274 L N 1.488 122.698 121.223 -0.021 0.000 2.017 274 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 274 L C 2.346 179.252 176.870 0.060 0.000 1.073 274 L CA 1.617 56.448 54.840 -0.014 0.000 0.745 274 L CB -0.322 41.706 42.059 -0.051 0.000 0.894 274 L HN 0.061 nan 8.230 nan 0.000 0.432 275 R N -0.337 120.242 120.500 0.131 0.000 2.105 275 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 275 R C 2.226 178.541 176.300 0.025 0.000 1.135 275 R CA 1.589 57.747 56.100 0.097 0.000 0.967 275 R CB -0.512 29.831 30.300 0.071 0.000 0.861 275 R HN 0.682 nan 8.270 nan 0.000 0.442 276 S N -0.449 115.262 115.700 0.019 0.000 2.603 276 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 276 S C 1.099 175.698 174.600 -0.001 0.000 0.967 276 S CA -0.226 57.976 58.200 0.003 0.000 0.920 276 S CB -0.275 62.926 63.200 0.002 0.000 0.773 276 S HN 0.151 nan 8.310 nan 0.000 0.529 277 I N 2.970 123.540 120.570 0.000 0.000 2.618 277 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 277 I C 1.534 177.653 176.117 0.004 0.000 1.146 277 I CA -0.136 61.162 61.300 -0.003 0.000 1.425 277 I CB 0.277 38.272 38.000 -0.008 0.000 1.383 277 I HN 0.253 nan 8.210 nan 0.000 0.562 278 N N 3.717 122.421 118.700 0.007 0.000 2.139 278 N HA -0.245 4.495 4.740 -0.000 0.000 0.199 278 N C 0.623 176.146 175.510 0.022 0.000 1.003 278 N CA 1.532 54.590 53.050 0.013 0.000 0.892 278 N CB 0.008 38.506 38.487 0.019 0.000 1.039 278 N HN 0.482 nan 8.380 nan 0.000 0.461 279 R N 0.100 120.616 120.500 0.028 0.000 2.542 279 R HA 0.292 4.632 4.340 -0.000 0.000 0.284 279 R C -2.218 174.101 176.300 0.032 0.000 1.167 279 R CA -0.266 55.857 56.100 0.039 0.000 1.000 279 R CB 1.155 31.494 30.300 0.065 0.000 1.229 279 R HN -0.201 nan 8.270 nan 0.000 0.416 280 V N 5.657 125.580 119.914 0.016 0.000 2.357 280 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 280 V C -0.595 175.486 176.094 -0.020 0.000 1.018 280 V CA -0.844 61.457 62.300 0.002 0.000 0.841 280 V CB 1.412 33.237 31.823 0.004 0.000 0.991 280 V HN 0.593 nan 8.190 nan 0.000 0.437 281 L N 5.520 126.723 121.223 -0.033 0.000 2.257 281 L HA 0.768 5.108 4.340 -0.000 0.000 0.290 281 L C 0.626 177.450 176.870 -0.078 0.000 1.044 281 L CA 0.227 55.012 54.840 -0.092 0.000 0.810 281 L CB 0.802 42.794 42.059 -0.111 0.000 1.193 281 L HN 0.674 nan 8.230 nan 0.000 0.425 282 G N 6.310 115.058 108.800 -0.086 0.000 2.338 282 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 282 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 282 G C -0.986 173.867 174.900 -0.079 0.000 1.140 282 G CA -0.545 44.514 45.100 -0.069 0.000 0.860 282 G HN 0.599 nan 8.290 nan 0.000 0.470 283 L N 2.177 123.367 121.223 -0.055 0.000 2.353 283 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 283 L C 0.066 176.917 176.870 -0.031 0.000 1.003 283 L CA -0.578 54.233 54.840 -0.049 0.000 0.862 283 L CB 1.429 43.465 42.059 -0.037 0.000 1.221 283 L HN 0.674 nan 8.230 nan 0.000 0.430 284 A N 2.383 125.183 122.820 -0.034 0.000 2.555 284 A HA 0.896 5.216 4.320 -0.000 0.000 0.297 284 A C -0.670 176.898 177.584 -0.026 0.000 1.060 284 A CA -0.117 51.906 52.037 -0.023 0.000 0.710 284 A CB 1.822 20.811 19.000 -0.018 0.000 1.282 284 A HN 0.700 nan 8.150 nan 0.000 0.399 285 G N -0.625 108.164 108.800 -0.018 0.000 2.660 285 G HA2 0.973 4.932 3.960 -0.000 0.000 0.290 285 G HA3 0.973 4.932 3.960 -0.000 0.000 0.290 285 G C -0.173 174.720 174.900 -0.011 0.000 1.432 285 G CA -0.012 45.076 45.100 -0.019 0.000 0.807 285 G HN 2.607 nan 8.290 nan 0.000 0.485 286 G N -1.806 106.987 108.800 -0.012 0.000 2.653 286 G HA2 0.304 4.264 3.960 -0.000 0.000 0.656 286 G HA3 0.304 4.264 3.960 -0.000 0.000 0.656 286 G C 0.409 175.305 174.900 -0.005 0.000 1.419 286 G CA 0.379 45.475 45.100 -0.006 0.000 0.862 286 G HN 1.675 nan 8.290 nan 0.000 0.639 287 V N 2.603 122.515 119.914 -0.003 0.000 2.594 287 V HA -0.086 4.034 4.120 -0.000 0.000 0.253 287 V C 2.651 178.746 176.094 0.002 0.000 1.069 287 V CA 2.598 64.898 62.300 -0.001 0.000 1.082 287 V CB -0.419 31.404 31.823 -0.001 0.000 0.680 287 V HN 0.703 nan 8.190 nan 0.000 0.469 288 R N -0.338 120.164 120.500 0.003 0.000 2.280 288 R HA -0.011 4.329 4.340 -0.000 0.000 0.207 288 R C 1.860 178.164 176.300 0.007 0.000 1.043 288 R CA 0.641 56.744 56.100 0.006 0.000 1.006 288 R CB -0.122 30.181 30.300 0.005 0.000 0.885 288 R HN 0.475 nan 8.270 nan 0.000 0.467 289 K N 0.244 120.647 120.400 0.005 0.000 2.354 289 K HA 0.089 4.408 4.320 -0.000 0.000 0.194 289 K C 1.867 178.473 176.600 0.011 0.000 1.038 289 K CA 0.104 56.396 56.287 0.008 0.000 1.052 289 K CB 0.493 32.995 32.500 0.003 0.000 0.861 289 K HN -0.073 nan 8.250 nan 0.000 0.535 290 V N 2.067 121.984 119.914 0.005 0.000 2.231 290 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 290 V C 2.553 178.655 176.094 0.013 0.000 1.058 290 V CA 2.034 64.334 62.300 -0.000 0.000 1.022 290 V CB -0.548 31.277 31.823 0.004 0.000 0.640 290 V HN 0.438 nan 8.190 nan 0.000 0.445 291 Q N -0.581 119.239 119.800 0.033 0.000 2.135 291 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 291 Q C 2.271 178.330 176.000 0.098 0.000 0.981 291 Q CA 1.924 57.760 55.803 0.056 0.000 0.856 291 Q CB -0.244 28.525 28.738 0.053 0.000 0.902 291 Q HN 0.677 nan 8.270 nan 0.000 0.425 292 A N 0.755 123.634 122.820 0.098 0.000 1.858 292 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 292 A C 1.968 179.690 177.584 0.229 0.000 1.190 292 A CA 1.427 53.571 52.037 0.179 0.000 0.617 292 A CB -0.688 18.362 19.000 0.083 0.000 0.827 292 A HN 0.446 nan 8.150 nan 0.000 0.443 293 I N -0.374 120.245 120.570 0.081 0.000 2.226 293 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 293 I C 2.520 178.574 176.117 -0.104 0.000 1.100 293 I CA 1.915 63.210 61.300 -0.010 0.000 1.374 293 I CB -0.252 37.712 38.000 -0.059 0.000 1.057 293 I HN 0.413 nan 8.210 nan 0.000 0.413 294 K N 1.349 121.685 120.400 -0.106 0.000 2.063 294 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 294 K C 2.169 178.727 176.600 -0.070 0.000 1.048 294 K CA 1.702 57.888 56.287 -0.169 0.000 0.928 294 K CB -0.499 31.975 32.500 -0.044 0.000 0.713 294 K HN 0.338 nan 8.250 nan 0.000 0.442 295 G N 0.488 109.317 108.800 0.048 0.000 2.476 295 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 295 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 295 G C 1.614 176.349 174.900 -0.276 0.000 1.164 295 G CA 1.157 46.298 45.100 0.069 0.000 0.768 295 G HN 0.483 nan 8.290 nan 0.000 0.560 296 A N 0.453 123.025 122.820 -0.414 0.000 1.902 296 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 296 A C 2.485 179.939 177.584 -0.217 0.000 1.181 296 A CA 1.418 53.183 52.037 -0.454 0.000 0.623 296 A CB -0.439 18.411 19.000 -0.250 0.000 0.818 296 A HN 0.367 nan 8.150 nan 0.000 0.443 297 L N -0.658 120.439 121.223 -0.210 0.000 2.046 297 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 297 L C 2.508 179.307 176.870 -0.119 0.000 1.077 297 L CA 1.125 55.849 54.840 -0.194 0.000 0.747 297 L CB -0.489 41.336 42.059 -0.391 0.000 0.896 297 L HN 0.375 nan 8.230 nan 0.000 0.432 298 L N -0.652 120.517 121.223 -0.091 0.000 2.217 298 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 298 L C 2.384 179.153 176.870 -0.169 0.000 1.107 298 L CA 1.028 55.840 54.840 -0.047 0.000 0.783 298 L CB -0.844 41.226 42.059 0.019 0.000 0.919 298 L HN 0.329 nan 8.230 nan 0.000 0.442 299 G N -1.028 107.582 108.800 -0.317 0.000 2.813 299 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 299 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 299 G C 1.241 175.601 174.900 -0.901 0.000 1.150 299 G CA 0.471 45.194 45.100 -0.628 0.000 0.785 299 G HN 0.497 nan 8.290 nan 0.000 0.535 300 G N -0.778 107.691 108.800 -0.552 0.000 2.176 300 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 300 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 300 G C 0.712 175.383 174.900 -0.383 0.000 1.024 300 G CA 0.655 45.522 45.100 -0.389 0.000 0.755 300 G HN 0.439 nan 8.290 nan 0.000 0.507 301 Y N -0.558 119.653 120.300 -0.149 0.000 2.395 301 Y HA 0.368 4.918 4.550 -0.000 0.000 0.293 301 Y C 1.958 177.792 175.900 -0.109 0.000 1.123 301 Y CA 0.563 58.579 58.100 -0.140 0.000 1.227 301 Y CB 0.164 38.508 38.460 -0.193 0.000 1.012 301 Y HN 0.339 nan 8.280 nan 0.000 0.552 302 L N 0.462 121.686 121.223 0.002 0.000 2.322 302 L HA 0.268 4.608 4.340 -0.000 0.000 0.279 302 L C 0.335 177.187 176.870 -0.030 0.000 1.036 302 L CA -0.419 54.409 54.840 -0.020 0.000 0.807 302 L CB 1.538 43.569 42.059 -0.046 0.000 1.226 302 L HN 0.061 nan 8.230 nan 0.000 0.433 303 D N 0.815 121.201 120.400 -0.023 0.000 2.431 303 D HA 0.131 4.771 4.640 -0.000 0.000 0.227 303 D C -0.080 176.207 176.300 -0.022 0.000 1.030 303 D CA 0.878 54.869 54.000 -0.014 0.000 0.897 303 D CB 1.532 42.334 40.800 0.003 0.000 1.058 303 D HN 0.162 nan 8.370 nan 0.000 0.500 304 V N 1.957 121.839 119.914 -0.054 0.000 2.638 304 V HA 0.375 4.494 4.120 -0.000 0.000 0.306 304 V C -0.907 175.111 176.094 -0.125 0.000 1.052 304 V CA -0.941 61.297 62.300 -0.103 0.000 0.885 304 V CB 2.729 34.429 31.823 -0.204 0.000 0.999 304 V HN -0.048 nan 8.190 nan 0.000 0.424 305 L N 6.095 127.252 121.223 -0.111 0.000 2.356 305 L HA 0.720 5.060 4.340 -0.000 0.000 0.277 305 L C -0.880 175.924 176.870 -0.110 0.000 0.996 305 L CA 0.025 54.800 54.840 -0.107 0.000 0.822 305 L CB 1.463 43.469 42.059 -0.088 0.000 1.256 305 L HN 0.587 nan 8.230 nan 0.000 0.413 306 I N 4.717 125.216 120.570 -0.118 0.000 2.339 306 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 306 I C 0.025 176.103 176.117 -0.064 0.000 0.994 306 I CA -0.212 61.032 61.300 -0.092 0.000 1.191 306 I CB 1.757 39.691 38.000 -0.111 0.000 1.343 306 I HN 0.679 nan 8.210 nan 0.000 0.458 307 T N 4.081 118.607 114.554 -0.047 0.000 2.792 307 T HA 0.247 4.597 4.350 -0.000 0.000 0.303 307 T C -1.553 173.126 174.700 -0.035 0.000 1.310 307 T CA -0.737 61.338 62.100 -0.042 0.000 1.007 307 T CB 1.555 70.393 68.868 -0.049 0.000 1.335 307 T HN 0.730 nan 8.240 nan 0.000 0.504 308 D N 1.295 121.673 120.400 -0.037 0.000 2.423 308 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 308 D C 1.608 177.864 176.300 -0.072 0.000 1.174 308 D CA -0.460 53.515 54.000 -0.042 0.000 1.008 308 D CB 0.887 41.667 40.800 -0.033 0.000 1.101 308 D HN 0.259 nan 8.370 nan 0.000 0.516 309 V N 1.127 120.973 119.914 -0.113 0.000 2.287 309 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 309 V C 2.589 178.602 176.094 -0.135 0.000 1.053 309 V CA 2.429 64.602 62.300 -0.211 0.000 1.027 309 V CB -1.123 30.503 31.823 -0.329 0.000 0.646 309 V HN 0.846 nan 8.190 nan 0.000 0.447 310 G N -0.379 108.370 108.800 -0.085 0.000 2.421 310 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 310 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 310 G C 1.696 176.571 174.900 -0.042 0.000 1.171 310 G CA 1.539 46.607 45.100 -0.054 0.000 0.775 310 G HN 0.469 nan 8.290 nan 0.000 0.543 311 T N 1.771 116.301 114.554 -0.040 0.000 2.684 311 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 311 T C 2.812 177.492 174.700 -0.032 0.000 1.036 311 T CA 1.641 63.722 62.100 -0.032 0.000 1.148 311 T CB -0.428 68.419 68.868 -0.034 0.000 0.863 311 T HN 0.375 nan 8.240 nan 0.000 0.436 312 A N 1.576 124.370 122.820 -0.044 0.000 1.933 312 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 312 A C 2.390 179.968 177.584 -0.010 0.000 1.175 312 A CA 1.457 53.476 52.037 -0.030 0.000 0.628 312 A CB -0.482 18.490 19.000 -0.047 0.000 0.814 312 A HN 0.404 nan 8.150 nan 0.000 0.444 313 R N -0.998 119.483 120.500 -0.031 0.000 2.075 313 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 313 R C 2.434 178.739 176.300 0.008 0.000 1.126 313 R CA 1.035 57.127 56.100 -0.014 0.000 0.963 313 R CB -0.634 29.646 30.300 -0.033 0.000 0.858 313 R HN 0.531 nan 8.270 nan 0.000 0.435 314 G N 1.130 109.932 108.800 0.004 0.000 2.440 314 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 314 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 314 G C 1.367 176.291 174.900 0.041 0.000 1.154 314 G CA 0.618 45.728 45.100 0.016 0.000 0.767 314 G HN 0.165 nan 8.290 nan 0.000 0.552 315 L N 0.792 122.043 121.223 0.047 0.000 2.291 315 L HA 0.159 4.499 4.340 -0.000 0.000 0.214 315 L C 2.080 179.079 176.870 0.214 0.000 1.120 315 L CA 0.111 55.017 54.840 0.109 0.000 0.799 315 L CB -0.439 41.635 42.059 0.024 0.000 0.925 315 L HN 0.283 nan 8.230 nan 0.000 0.446 316 G N 0.000 108.874 108.800 0.123 0.000 5.446 316 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 316 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 316 G CA 0.000 45.159 45.100 0.099 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925