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 3glt_1_A DATA FIRST_RESID 121 DATA SEQUENCE GKLSLQDVAE LIRARACQRV VVMVGAGIST PSGIPDFRSP GSGLYSNLQQ DATA SEQUENCE YDLPYPEAIF ELPFFFHNPK PFFTLAKELY PGNYKPNVTH YFLRLLHDKG DATA SEQUENCE LLLRLYTQNI DGLERVSGIP ASKLVEAHGT FASATCTVCQ RPFPGEDIRA DATA SEQUENCE DVMADRVPRC PVCTGVVKPD IVFFGEPLPQ RFLLHVVDFP MADLLLILGT DATA SEQUENCE SLEVEPFASL TEAVRSSVPR LLINRDLVGP LAWHPRSRDV AQLGDVVHGV DATA SEQUENCE ESLVELLGWT EEMRDLVQRE TGKL 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 121 G C 0.000 174.896 174.900 -0.007 0.000 0.946 121 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 122 K N 0.738 121.134 120.400 -0.006 0.000 2.447 122 K HA 0.298 4.617 4.320 -0.001 0.000 0.281 122 K C -0.080 176.514 176.600 -0.010 0.000 1.031 122 K CA 0.033 56.315 56.287 -0.008 0.000 1.019 122 K CB -0.052 32.444 32.500 -0.006 0.000 0.918 122 K HN 0.321 nan 8.250 nan 0.000 0.476 123 L N 2.795 124.011 121.223 -0.012 0.000 2.360 123 L HA 0.273 4.613 4.340 -0.001 0.000 0.271 123 L C 0.597 177.456 176.870 -0.017 0.000 1.057 123 L CA -0.654 54.177 54.840 -0.015 0.000 0.803 123 L CB 1.654 43.703 42.059 -0.016 0.000 1.207 123 L HN 0.738 nan 8.230 nan 0.000 0.445 124 S N 0.468 116.156 115.700 -0.020 0.000 2.739 124 S HA 0.353 4.822 4.470 -0.001 0.000 0.306 124 S C 0.482 175.064 174.600 -0.030 0.000 1.115 124 S CA -0.807 57.379 58.200 -0.024 0.000 0.985 124 S CB 1.625 64.811 63.200 -0.023 0.000 1.133 124 S HN 0.537 nan 8.310 nan 0.000 0.541 125 L N 0.879 122.081 121.223 -0.035 0.000 2.083 125 L HA -0.054 4.285 4.340 -0.001 0.000 0.209 125 L C 2.784 179.623 176.870 -0.053 0.000 1.083 125 L CA 2.103 56.915 54.840 -0.046 0.000 0.752 125 L CB -0.909 41.119 42.059 -0.053 0.000 0.899 125 L HN 0.981 nan 8.230 nan 0.000 0.433 126 Q N -0.874 118.897 119.800 -0.047 0.000 2.124 126 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 126 Q C 1.719 177.694 176.000 -0.041 0.000 0.977 126 Q CA 1.945 57.719 55.803 -0.047 0.000 0.850 126 Q CB -0.070 28.645 28.738 -0.039 0.000 0.901 126 Q HN 0.539 nan 8.270 nan 0.000 0.429 127 D N -0.319 120.062 120.400 -0.033 0.000 2.123 127 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 127 D C 1.937 178.219 176.300 -0.029 0.000 0.992 127 D CA 1.392 55.376 54.000 -0.027 0.000 0.833 127 D CB -0.183 40.604 40.800 -0.022 0.000 0.954 127 D HN 0.180 nan 8.370 nan 0.000 0.455 128 V N 1.516 121.410 119.914 -0.034 0.000 2.307 128 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 128 V C 2.584 178.651 176.094 -0.046 0.000 1.045 128 V CA 1.710 63.990 62.300 -0.034 0.000 1.024 128 V CB -0.846 30.957 31.823 -0.033 0.000 0.651 128 V HN 0.181 nan 8.190 nan 0.000 0.449 129 A N -0.461 122.319 122.820 -0.068 0.000 1.940 129 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 129 A C 2.189 179.733 177.584 -0.066 0.000 1.176 129 A CA 1.820 53.799 52.037 -0.098 0.000 0.631 129 A CB -0.398 18.529 19.000 -0.122 0.000 0.814 129 A HN 0.523 nan 8.150 nan 0.000 0.446 130 E N -0.151 120.022 120.200 -0.044 0.000 2.107 130 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 130 E C 2.024 178.615 176.600 -0.015 0.000 0.982 130 E CA 0.686 57.071 56.400 -0.026 0.000 0.809 130 E CB -0.395 29.293 29.700 -0.021 0.000 0.756 130 E HN 0.688 nan 8.360 nan 0.000 0.459 131 L N 0.352 121.566 121.223 -0.016 0.000 2.083 131 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 131 L C 2.430 179.302 176.870 0.002 0.000 1.083 131 L CA 0.872 55.708 54.840 -0.007 0.000 0.752 131 L CB -0.381 41.673 42.059 -0.009 0.000 0.899 131 L HN 0.081 nan 8.230 nan 0.000 0.433 132 I N -0.601 119.968 120.570 -0.001 0.000 2.142 132 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 132 I C 2.702 178.844 176.117 0.042 0.000 1.078 132 I CA 1.325 62.638 61.300 0.022 0.000 1.343 132 I CB -0.289 37.717 38.000 0.010 0.000 1.046 132 I HN 0.120 nan 8.210 nan 0.000 0.405 133 R N 0.677 121.191 120.500 0.023 0.000 2.120 133 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 133 R C 2.094 178.416 176.300 0.036 0.000 1.123 133 R CA 1.353 57.478 56.100 0.041 0.000 0.975 133 R CB -0.400 29.911 30.300 0.018 0.000 0.866 133 R HN 0.363 nan 8.270 nan 0.000 0.446 134 A N 0.564 123.397 122.820 0.021 0.000 2.238 134 A HA 0.028 4.347 4.320 -0.001 0.000 0.208 134 A C 0.344 177.940 177.584 0.019 0.000 1.177 134 A CA -0.027 52.021 52.037 0.017 0.000 0.804 134 A CB -0.117 18.888 19.000 0.008 0.000 0.823 134 A HN 0.295 nan 8.150 nan 0.000 0.482 135 R N -2.751 117.765 120.500 0.027 0.000 3.758 135 R HA -0.271 4.068 4.340 -0.001 0.000 0.299 135 R C 1.144 177.452 176.300 0.014 0.000 1.182 135 R CA 0.483 56.598 56.100 0.025 0.000 0.809 135 R CB -2.295 28.019 30.300 0.023 0.000 1.249 135 R HN 0.663 nan 8.270 nan 0.000 0.497 136 A N -0.521 122.306 122.820 0.011 0.000 2.066 136 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 136 A C 0.887 178.473 177.584 0.003 0.000 1.157 136 A CA 0.930 52.969 52.037 0.004 0.000 0.670 136 A CB 0.427 19.428 19.000 0.001 0.000 0.804 136 A HN 0.432 nan 8.150 nan 0.000 0.453 137 C N -0.410 118.895 119.300 0.008 0.000 2.301 137 C HA 0.557 5.017 4.460 -0.001 0.000 0.323 137 C C 0.903 175.902 174.990 0.015 0.000 1.265 137 C CA -0.447 58.575 59.018 0.007 0.000 1.503 137 C CB 0.621 28.365 27.740 0.008 0.000 2.195 137 C HN 0.668 nan 8.230 nan 0.000 0.477 138 Q N 0.823 120.627 119.800 0.007 0.000 2.211 138 Q HA 0.212 4.551 4.340 -0.001 0.000 0.242 138 Q C 0.149 176.148 176.000 -0.001 0.000 0.825 138 Q CA 0.246 56.054 55.803 0.008 0.000 0.951 138 Q CB 0.790 29.529 28.738 0.001 0.000 1.130 138 Q HN 0.611 nan 8.270 nan 0.000 0.496 139 R N 1.277 121.770 120.500 -0.012 0.000 2.415 139 R HA 0.370 4.710 4.340 -0.001 0.000 0.292 139 R C -1.290 174.986 176.300 -0.040 0.000 1.295 139 R CA -0.267 55.817 56.100 -0.026 0.000 1.137 139 R CB 1.837 32.117 30.300 -0.035 0.000 1.135 139 R HN -0.115 nan 8.270 nan 0.000 0.560 140 V N 3.679 123.576 119.914 -0.027 0.000 2.406 140 V HA 0.247 4.367 4.120 -0.001 0.000 0.272 140 V C 0.440 176.499 176.094 -0.059 0.000 1.043 140 V CA -0.692 61.588 62.300 -0.033 0.000 0.915 140 V CB 1.673 33.498 31.823 0.004 0.000 0.988 140 V HN 0.326 nan 8.190 nan 0.000 0.466 141 V N 5.946 125.788 119.914 -0.120 0.000 2.481 141 V HA 0.502 4.621 4.120 -0.001 0.000 0.286 141 V C -0.029 176.021 176.094 -0.072 0.000 1.042 141 V CA -0.360 61.845 62.300 -0.158 0.000 0.928 141 V CB 1.912 33.449 31.823 -0.478 0.000 0.986 141 V HN 0.636 nan 8.190 nan 0.000 0.462 142 V N 5.690 125.621 119.914 0.029 0.000 2.680 142 V HA 0.570 4.689 4.120 -0.001 0.000 0.309 142 V C -0.278 175.923 176.094 0.178 0.000 1.052 142 V CA -0.590 61.763 62.300 0.087 0.000 0.908 142 V CB 1.927 33.804 31.823 0.090 0.000 1.001 142 V HN 0.830 nan 8.190 nan 0.000 0.431 143 M N 5.005 124.711 119.600 0.176 0.000 2.253 143 M HA 0.748 5.228 4.480 -0.001 0.000 0.314 143 M C -0.867 175.599 176.300 0.277 0.000 1.019 143 M CA -0.754 54.718 55.300 0.287 0.000 0.932 143 M CB 2.115 34.809 32.600 0.157 0.000 1.606 143 M HN 0.625 nan 8.290 nan 0.000 0.430 144 V N -0.141 119.959 119.914 0.311 0.000 3.040 144 V HA 1.126 5.245 4.120 -0.001 0.000 0.312 144 V C -0.476 175.641 176.094 0.039 0.000 1.115 144 V CA -0.392 61.992 62.300 0.138 0.000 0.998 144 V CB 1.699 33.561 31.823 0.066 0.000 1.042 144 V HN 0.922 nan 8.190 nan 0.000 0.433 145 G N -0.106 108.685 108.800 -0.016 0.000 3.086 145 G HA2 0.674 4.634 3.960 -0.001 0.000 0.282 145 G HA3 0.674 4.634 3.960 -0.001 0.000 0.282 145 G C 0.625 175.486 174.900 -0.064 0.000 1.343 145 G CA -0.186 44.859 45.100 -0.092 0.000 0.895 145 G HN 1.496 nan 8.290 nan 0.000 0.557 146 A N -0.875 121.902 122.820 -0.072 0.000 2.070 146 A HA 0.173 4.492 4.320 -0.001 0.000 0.220 146 A C 2.362 179.938 177.584 -0.014 0.000 1.159 146 A CA 2.264 54.277 52.037 -0.041 0.000 0.656 146 A CB -0.758 18.219 19.000 -0.039 0.000 0.800 146 A HN 1.285 nan 8.150 nan 0.000 0.453 147 G N 0.572 109.365 108.800 -0.012 0.000 2.509 147 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.218 147 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.218 147 G C 1.349 176.233 174.900 -0.028 0.000 1.124 147 G CA 0.944 46.040 45.100 -0.007 0.000 0.776 147 G HN 0.860 nan 8.290 nan 0.000 0.547 148 I N -2.727 117.813 120.570 -0.049 0.000 3.251 148 I HA 0.226 4.395 4.170 -0.001 0.000 0.277 148 I C 1.748 177.821 176.117 -0.074 0.000 1.268 148 I CA 0.699 61.935 61.300 -0.106 0.000 1.449 148 I CB 0.383 38.257 38.000 -0.211 0.000 1.083 148 I HN -0.067 nan 8.210 nan 0.000 0.464 149 S N 0.706 116.411 115.700 0.009 0.000 2.524 149 S HA -0.004 4.466 4.470 -0.001 0.000 0.215 149 S C 1.906 176.513 174.600 0.012 0.000 0.986 149 S CA 0.794 59.042 58.200 0.080 0.000 0.911 149 S CB -0.031 63.211 63.200 0.069 0.000 0.805 149 S HN 0.719 nan 8.310 nan 0.000 0.501 150 T N 1.278 115.832 114.554 -0.000 0.000 2.759 150 T HA -0.036 4.314 4.350 -0.001 0.000 0.269 150 T C -0.911 173.796 174.700 0.012 0.000 1.042 150 T CA 1.140 63.239 62.100 -0.001 0.000 1.140 150 T CB -1.809 67.064 68.868 0.010 0.000 0.864 150 T HN 0.247 nan 8.240 nan 0.000 0.455 151 P HA 0.099 nan 4.420 nan 0.000 0.222 151 P C 1.545 178.884 177.300 0.065 0.000 1.147 151 P CA 0.752 63.870 63.100 0.030 0.000 0.790 151 P CB -0.192 31.520 31.700 0.020 0.000 0.780 152 S N -1.769 113.977 115.700 0.077 0.000 2.522 152 S HA 0.180 4.649 4.470 -0.001 0.000 0.227 152 S C 1.661 176.329 174.600 0.114 0.000 0.986 152 S CA 1.051 59.315 58.200 0.106 0.000 0.929 152 S CB -0.623 62.635 63.200 0.096 0.000 0.769 152 S HN 0.352 nan 8.310 nan 0.000 0.529 153 G N 0.997 109.826 108.800 0.048 0.000 2.184 153 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.206 153 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.206 153 G C 0.058 174.921 174.900 -0.062 0.000 0.995 153 G CA -0.465 44.687 45.100 0.087 0.000 0.651 153 G HN 0.469 nan 8.290 nan 0.000 0.511 154 I N 2.787 123.187 120.570 -0.283 0.000 2.322 154 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 154 I C -1.930 174.127 176.117 -0.100 0.000 1.060 154 I CA -1.973 59.099 61.300 -0.381 0.000 1.309 154 I CB 0.948 38.648 38.000 -0.500 0.000 1.415 154 I HN -0.117 nan 8.210 nan 0.000 0.492 155 P HA 0.007 nan 4.420 nan 0.000 0.265 155 P C -0.711 176.643 177.300 0.091 0.000 1.193 155 P CA -0.114 63.021 63.100 0.060 0.000 0.765 155 P CB 0.435 32.195 31.700 0.100 0.000 0.823 156 D N 1.723 122.195 120.400 0.119 0.000 2.453 156 D HA 0.101 4.741 4.640 -0.001 0.000 0.282 156 D C 0.568 177.093 176.300 0.374 0.000 1.222 156 D CA 0.117 54.231 54.000 0.189 0.000 1.079 156 D CB -0.213 40.666 40.800 0.130 0.000 1.128 156 D HN 0.119 nan 8.370 nan 0.000 0.568 157 F N -1.013 118.991 119.950 0.091 0.000 2.383 157 F HA 0.292 4.818 4.527 -0.001 0.000 0.287 157 F C 2.414 178.374 175.800 0.268 0.000 1.069 157 F CA 0.386 58.472 58.000 0.143 0.000 1.402 157 F CB -0.226 38.891 39.000 0.194 0.000 1.116 157 F HN 0.127 nan 8.300 nan 0.000 0.549 158 R N -0.630 120.109 120.500 0.398 0.000 2.312 158 R HA 0.199 4.538 4.340 -0.001 0.000 0.205 158 R C 0.437 176.825 176.300 0.146 0.000 0.904 158 R CA 0.030 56.284 56.100 0.256 0.000 1.052 158 R CB 0.120 30.523 30.300 0.171 0.000 1.014 158 R HN -0.021 nan 8.270 nan 0.000 0.503 159 S N 2.709 118.492 115.700 0.137 0.000 2.533 159 S HA 0.143 4.612 4.470 -0.001 0.000 0.282 159 S C -2.293 172.357 174.600 0.083 0.000 1.304 159 S CA -0.963 57.290 58.200 0.089 0.000 1.063 159 S CB 0.846 64.092 63.200 0.077 0.000 0.881 159 S HN -0.036 nan 8.310 nan 0.000 0.493 160 P HA 0.049 nan 4.420 nan 0.000 0.263 160 P C 1.189 178.521 177.300 0.053 0.000 1.168 160 P CA 1.338 64.468 63.100 0.049 0.000 0.759 160 P CB 0.064 31.785 31.700 0.034 0.000 0.782 161 G N 2.855 111.687 108.800 0.053 0.000 3.548 161 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.224 161 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.224 161 G C 1.331 176.265 174.900 0.056 0.000 1.351 161 G CA 0.789 45.918 45.100 0.049 0.000 0.905 161 G HN 0.617 nan 8.290 nan 0.000 0.561 162 S N 1.192 116.929 115.700 0.063 0.000 2.492 162 S HA 0.518 4.987 4.470 -0.001 0.000 0.218 162 S C 1.572 176.222 174.600 0.084 0.000 1.016 162 S CA 1.104 59.345 58.200 0.068 0.000 0.916 162 S CB 0.163 63.401 63.200 0.063 0.000 0.791 162 S HN 1.746 nan 8.310 nan 0.000 0.513 163 G N 1.874 110.733 108.800 0.097 0.000 2.554 163 G HA2 0.347 4.306 3.960 -0.001 0.000 0.238 163 G HA3 0.347 4.306 3.960 -0.001 0.000 0.238 163 G C 0.618 175.561 174.900 0.071 0.000 1.259 163 G CA -0.461 44.713 45.100 0.123 0.000 0.843 163 G HN 0.230 nan 8.290 nan 0.000 0.582 164 L N 1.732 122.947 121.223 -0.013 0.000 2.081 164 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 164 L C 2.507 179.221 176.870 -0.259 0.000 1.080 164 L CA 1.610 56.309 54.840 -0.235 0.000 0.754 164 L CB -1.025 40.651 42.059 -0.640 0.000 0.893 164 L HN 0.685 nan 8.230 nan 0.000 0.433 165 Y N -0.891 119.320 120.300 -0.148 0.000 2.228 165 Y HA -0.269 4.281 4.550 -0.001 0.000 0.285 165 Y C 2.446 178.318 175.900 -0.047 0.000 1.178 165 Y CA 1.809 59.856 58.100 -0.089 0.000 1.202 165 Y CB -0.300 38.142 38.460 -0.031 0.000 0.974 165 Y HN 0.210 nan 8.280 nan 0.000 0.527 166 S N -0.940 114.817 115.700 0.095 0.000 2.540 166 S HA 0.102 4.571 4.470 -0.001 0.000 0.218 166 S C 0.540 175.162 174.600 0.036 0.000 0.977 166 S CA -0.054 58.187 58.200 0.068 0.000 0.918 166 S CB 0.059 63.301 63.200 0.070 0.000 0.806 166 S HN 0.427 nan 8.310 nan 0.000 0.496 167 N N 1.045 119.754 118.700 0.016 0.000 2.536 167 N HA 0.287 5.026 4.740 -0.001 0.000 0.286 167 N C 0.568 176.099 175.510 0.035 0.000 1.577 167 N CA 0.037 53.107 53.050 0.034 0.000 0.883 167 N CB 0.586 39.117 38.487 0.073 0.000 1.390 167 N HN 0.251 nan 8.380 nan 0.000 0.491 168 L N 0.210 121.423 121.223 -0.017 0.000 2.079 168 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 168 L C 2.374 179.241 176.870 -0.005 0.000 1.081 168 L CA 1.477 56.289 54.840 -0.046 0.000 0.752 168 L CB -0.121 41.890 42.059 -0.080 0.000 0.896 168 L HN 0.164 nan 8.230 nan 0.000 0.433 169 Q N -0.150 119.647 119.800 -0.005 0.000 2.124 169 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 169 Q C 2.216 178.198 176.000 -0.030 0.000 0.977 169 Q CA 1.617 57.414 55.803 -0.011 0.000 0.850 169 Q CB -0.092 28.639 28.738 -0.011 0.000 0.901 169 Q HN 0.453 nan 8.270 nan 0.000 0.429 170 Q N -1.058 118.711 119.800 -0.052 0.000 2.135 170 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 170 Q C 0.628 176.453 176.000 -0.293 0.000 0.981 170 Q CA 1.485 57.180 55.803 -0.181 0.000 0.856 170 Q CB -0.036 28.552 28.738 -0.250 0.000 0.902 170 Q HN 0.526 nan 8.270 nan 0.000 0.425 171 Y N 0.242 120.507 120.300 -0.059 0.000 2.468 171 Y HA 0.152 4.702 4.550 -0.001 0.000 0.268 171 Y C -0.201 175.679 175.900 -0.033 0.000 1.177 171 Y CA 0.109 58.177 58.100 -0.054 0.000 1.265 171 Y CB 0.569 38.966 38.460 -0.104 0.000 1.103 171 Y HN 0.172 nan 8.280 nan 0.000 0.522 172 D N 1.000 121.441 120.400 0.067 0.000 2.689 172 D HA -0.205 4.434 4.640 -0.001 0.000 0.237 172 D C -0.984 175.347 176.300 0.051 0.000 1.148 172 D CA 0.652 54.690 54.000 0.064 0.000 0.656 172 D CB -1.083 39.772 40.800 0.092 0.000 1.050 172 D HN 0.293 nan 8.370 nan 0.000 0.426 173 L N 0.066 121.250 121.223 -0.065 0.000 2.334 173 L HA 0.471 4.811 4.340 -0.001 0.000 0.273 173 L C -0.915 175.776 176.870 -0.298 0.000 1.013 173 L CA -1.845 52.818 54.840 -0.294 0.000 0.816 173 L CB 1.538 43.348 42.059 -0.416 0.000 1.278 173 L HN -0.168 nan 8.230 nan 0.000 0.431 174 P HA -0.066 nan 4.420 nan 0.000 0.221 174 P C -0.917 176.288 177.300 -0.159 0.000 1.150 174 P CA 1.238 64.191 63.100 -0.246 0.000 0.800 174 P CB 0.128 31.699 31.700 -0.215 0.000 0.787 175 Y N -7.243 112.876 120.300 -0.301 0.000 2.774 175 Y HA 0.477 5.026 4.550 -0.001 0.000 0.346 175 Y C -2.650 172.960 175.900 -0.483 0.000 1.222 175 Y CA -2.135 55.769 58.100 -0.327 0.000 1.088 175 Y CB -0.460 37.866 38.460 -0.223 0.000 1.354 175 Y HN -0.449 nan 8.280 nan 0.000 0.455 176 P HA 0.036 nan 4.420 nan 0.000 0.219 176 P C 0.639 177.600 177.300 -0.565 0.000 1.154 176 P CA 1.837 64.441 63.100 -0.827 0.000 0.826 176 P CB 0.393 31.226 31.700 -1.446 0.000 0.795 177 E N 0.037 120.167 120.200 -0.116 0.000 2.265 177 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 177 E C 1.988 178.580 176.600 -0.013 0.000 0.996 177 E CA 1.105 57.618 56.400 0.188 0.000 0.832 177 E CB -1.116 28.654 29.700 0.117 0.000 0.756 177 E HN 0.122 nan 8.360 nan 0.000 0.491 178 A N 0.720 123.279 122.820 -0.435 0.000 2.084 178 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 178 A C 2.164 179.473 177.584 -0.459 0.000 1.161 178 A CA 1.095 52.732 52.037 -0.667 0.000 0.653 178 A CB -0.648 17.417 19.000 -1.558 0.000 0.802 178 A HN 0.375 nan 8.150 nan 0.000 0.457 179 I N -2.044 118.197 120.570 -0.547 0.000 2.676 179 I HA -0.086 4.084 4.170 -0.001 0.000 0.259 179 I C 0.350 176.041 176.117 -0.711 0.000 1.194 179 I CA 0.881 61.851 61.300 -0.550 0.000 1.473 179 I CB 0.075 37.614 38.000 -0.769 0.000 1.096 179 I HN 0.274 nan 8.210 nan 0.000 0.443 180 F N 0.952 120.701 119.950 -0.335 0.000 2.850 180 F HA 0.399 4.925 4.527 -0.001 0.000 0.306 180 F C 0.234 175.672 175.800 -0.603 0.000 1.162 180 F CA -0.628 56.761 58.000 -1.020 0.000 1.327 180 F CB -0.208 38.385 39.000 -0.678 0.000 0.953 180 F HN -0.074 nan 8.300 nan 0.000 0.507 181 E N 0.332 120.527 120.200 -0.009 0.000 2.199 181 E HA 0.359 4.708 4.350 -0.001 0.000 0.269 181 E C 0.676 177.560 176.600 0.472 0.000 0.899 181 E CA -0.457 56.136 56.400 0.322 0.000 0.772 181 E CB 2.267 32.141 29.700 0.291 0.000 1.155 181 E HN 0.173 nan 8.360 nan 0.000 0.408 182 L N 3.359 124.866 121.223 0.474 0.000 2.056 182 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 182 L C -0.890 176.229 176.870 0.415 0.000 1.078 182 L CA 1.093 56.153 54.840 0.367 0.000 0.749 182 L CB -1.092 41.160 42.059 0.321 0.000 0.901 182 L HN 0.406 nan 8.230 nan 0.000 0.433 183 P HA -0.216 nan 4.420 nan 0.000 0.216 183 P C 1.575 179.081 177.300 0.343 0.000 1.153 183 P CA 1.384 64.702 63.100 0.364 0.000 0.848 183 P CB -0.054 31.808 31.700 0.270 0.000 0.787 184 F N -0.682 119.397 119.950 0.215 0.000 2.134 184 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 184 F C 2.135 178.068 175.800 0.222 0.000 1.097 184 F CA 1.150 59.258 58.000 0.179 0.000 1.264 184 F CB -0.862 38.175 39.000 0.062 0.000 1.001 184 F HN -0.210 nan 8.300 nan 0.000 0.479 185 F N 0.051 120.081 119.950 0.133 0.000 2.095 185 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 185 F C 1.842 177.533 175.800 -0.183 0.000 1.104 185 F CA 1.808 59.778 58.000 -0.050 0.000 1.232 185 F CB -0.882 38.049 39.000 -0.115 0.000 0.987 185 F HN -0.040 nan 8.300 nan 0.000 0.475 186 F N -0.388 119.620 119.950 0.097 0.000 2.234 186 F HA -0.092 4.435 4.527 -0.001 0.000 0.299 186 F C 2.567 178.292 175.800 -0.125 0.000 1.087 186 F CA 1.684 59.645 58.000 -0.065 0.000 1.340 186 F CB -1.357 37.694 39.000 0.084 0.000 1.031 186 F HN 0.156 nan 8.300 nan 0.000 0.500 187 H N -0.305 118.744 119.070 -0.035 0.000 2.353 187 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 187 H C 0.335 175.491 175.328 -0.287 0.000 1.090 187 H CA 1.695 57.651 56.048 -0.152 0.000 1.327 187 H CB 0.068 29.716 29.762 -0.191 0.000 1.383 187 H HN 0.083 nan 8.280 nan 0.000 0.508 188 N N -0.993 117.372 118.700 -0.558 0.000 2.664 188 N HA 0.147 4.886 4.740 -0.001 0.000 0.268 188 N C -2.644 172.625 175.510 -0.403 0.000 1.222 188 N CA -1.700 51.017 53.050 -0.555 0.000 0.805 188 N CB 1.328 39.437 38.487 -0.630 0.000 1.399 188 N HN 0.003 nan 8.380 nan 0.000 0.547 189 P HA 0.074 nan 4.420 nan 0.000 0.249 189 P C 0.934 178.366 177.300 0.220 0.000 1.229 189 P CA 0.353 63.281 63.100 -0.287 0.000 0.788 189 P CB 0.502 31.901 31.700 -0.501 0.000 1.072 190 K N 0.107 120.593 120.400 0.143 0.000 2.026 190 K HA -0.040 4.279 4.320 -0.001 0.000 0.208 190 K C -0.599 176.164 176.600 0.272 0.000 1.048 190 K CA 1.746 58.163 56.287 0.217 0.000 0.929 190 K CB -2.016 30.541 32.500 0.096 0.000 0.713 190 K HN 0.221 nan 8.250 nan 0.000 0.439 191 P HA -0.165 nan 4.420 nan 0.000 0.215 191 P C 1.450 178.920 177.300 0.282 0.000 1.157 191 P CA 1.031 64.312 63.100 0.302 0.000 0.868 191 P CB -0.146 31.753 31.700 0.331 0.000 0.788 192 F N -0.655 119.403 119.950 0.180 0.000 2.091 192 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 192 F C 1.902 177.745 175.800 0.072 0.000 1.103 192 F CA 1.617 59.677 58.000 0.101 0.000 1.228 192 F CB -0.861 38.267 39.000 0.212 0.000 0.984 192 F HN -0.222 nan 8.300 nan 0.000 0.477 193 F N 0.413 120.560 119.950 0.329 0.000 2.407 193 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 193 F C 2.422 178.233 175.800 0.019 0.000 1.097 193 F CA 1.467 59.556 58.000 0.150 0.000 1.422 193 F CB -1.312 37.819 39.000 0.218 0.000 1.067 193 F HN -0.089 nan 8.300 nan 0.000 0.539 194 T N 0.474 115.145 114.554 0.196 0.000 2.708 194 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 194 T C 2.052 176.826 174.700 0.124 0.000 1.037 194 T CA 1.383 63.567 62.100 0.141 0.000 1.146 194 T CB -0.608 68.363 68.868 0.172 0.000 0.865 194 T HN 0.149 nan 8.240 nan 0.000 0.435 195 L N 1.382 122.663 121.223 0.096 0.000 2.083 195 L HA 0.089 4.429 4.340 -0.001 0.000 0.209 195 L C 2.598 179.387 176.870 -0.135 0.000 1.083 195 L CA 1.762 56.613 54.840 0.018 0.000 0.752 195 L CB -1.005 40.969 42.059 -0.142 0.000 0.899 195 L HN 0.232 nan 8.230 nan 0.000 0.433 196 A N -0.623 122.016 122.820 -0.301 0.000 1.902 196 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 196 A C 2.461 179.914 177.584 -0.218 0.000 1.181 196 A CA 1.996 53.789 52.037 -0.408 0.000 0.623 196 A CB -0.611 18.331 19.000 -0.096 0.000 0.818 196 A HN 0.509 nan 8.150 nan 0.000 0.443 197 K N -0.094 120.256 120.400 -0.084 0.000 2.026 197 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 197 K C 1.894 178.477 176.600 -0.029 0.000 1.048 197 K CA 1.646 57.890 56.287 -0.072 0.000 0.929 197 K CB -0.230 32.250 32.500 -0.034 0.000 0.713 197 K HN 0.628 nan 8.250 nan 0.000 0.439 198 E N 0.512 120.721 120.200 0.014 0.000 2.086 198 E HA -0.218 4.132 4.350 -0.001 0.000 0.200 198 E C 1.887 178.561 176.600 0.123 0.000 1.012 198 E CA 1.473 57.926 56.400 0.088 0.000 0.812 198 E CB -0.088 29.732 29.700 0.200 0.000 0.743 198 E HN 0.350 nan 8.360 nan 0.000 0.453 199 L N -0.141 121.093 121.223 0.018 0.000 2.567 199 L HA 0.085 4.425 4.340 -0.001 0.000 0.225 199 L C 0.447 177.243 176.870 -0.123 0.000 1.119 199 L CA -0.356 54.479 54.840 -0.008 0.000 0.871 199 L CB 0.027 42.009 42.059 -0.127 0.000 1.036 199 L HN 0.099 nan 8.230 nan 0.000 0.459 200 Y N 1.888 122.003 120.300 -0.309 0.000 2.578 200 Y HA 0.054 4.604 4.550 -0.001 0.000 0.339 200 Y C -1.588 174.268 175.900 -0.073 0.000 1.231 200 Y CA -2.013 55.952 58.100 -0.224 0.000 1.461 200 Y CB 0.021 38.385 38.460 -0.161 0.000 1.323 200 Y HN -0.087 nan 8.280 nan 0.000 0.590 201 P HA 0.068 nan 4.420 nan 0.000 0.266 201 P C 0.434 177.756 177.300 0.037 0.000 1.186 201 P CA 1.897 64.997 63.100 -0.000 0.000 0.767 201 P CB 0.422 32.107 31.700 -0.025 0.000 0.820 202 G N 1.630 110.442 108.800 0.021 0.000 2.231 202 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.206 202 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.206 202 G C 1.108 175.991 174.900 -0.029 0.000 0.996 202 G CA 0.393 45.498 45.100 0.007 0.000 0.645 202 G HN 0.563 nan 8.290 nan 0.000 0.498 203 N N -0.831 117.833 118.700 -0.060 0.000 2.420 203 N HA 0.253 4.992 4.740 -0.001 0.000 0.185 203 N C 0.332 175.661 175.510 -0.302 0.000 1.033 203 N CA 0.600 53.518 53.050 -0.219 0.000 0.879 203 N CB 0.165 38.470 38.487 -0.303 0.000 1.071 203 N HN 0.367 nan 8.380 nan 0.000 0.437 204 Y N 0.421 120.725 120.300 0.006 0.000 2.496 204 Y HA 0.512 5.062 4.550 -0.001 0.000 0.331 204 Y C 0.078 175.972 175.900 -0.009 0.000 1.140 204 Y CA -0.574 57.530 58.100 0.007 0.000 1.166 204 Y CB 1.240 39.704 38.460 0.007 0.000 1.249 204 Y HN -0.236 nan 8.280 nan 0.000 0.479 205 K N 2.165 122.669 120.400 0.172 0.000 2.328 205 K HA 0.501 4.820 4.320 -0.001 0.000 0.246 205 K C -2.870 173.745 176.600 0.026 0.000 0.955 205 K CA -2.554 53.786 56.287 0.088 0.000 0.817 205 K CB 1.305 33.875 32.500 0.115 0.000 1.208 205 K HN 0.279 nan 8.250 nan 0.000 0.432 206 P HA 0.081 nan 4.420 nan 0.000 0.269 206 P C -0.503 176.870 177.300 0.122 0.000 1.215 206 P CA -0.200 62.723 63.100 -0.295 0.000 0.780 206 P CB 0.401 31.718 31.700 -0.638 0.000 0.898 207 N N -0.963 117.926 118.700 0.315 0.000 2.813 207 N HA 0.238 4.977 4.740 -0.001 0.000 0.320 207 N C 0.659 176.384 175.510 0.357 0.000 1.315 207 N CA -0.888 52.350 53.050 0.313 0.000 0.871 207 N CB -0.327 38.292 38.487 0.220 0.000 1.241 207 N HN -0.065 nan 8.380 nan 0.000 0.602 208 V N -0.490 119.597 119.914 0.289 0.000 2.469 208 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 208 V C 1.911 178.153 176.094 0.247 0.000 1.064 208 V CA 2.274 64.750 62.300 0.293 0.000 1.066 208 V CB -1.283 30.651 31.823 0.184 0.000 0.667 208 V HN 0.821 nan 8.190 nan 0.000 0.461 209 T N -1.009 113.616 114.554 0.119 0.000 2.746 209 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 209 T C 1.718 176.448 174.700 0.050 0.000 1.039 209 T CA 1.967 64.098 62.100 0.051 0.000 1.142 209 T CB -0.358 68.436 68.868 -0.124 0.000 0.866 209 T HN 0.640 nan 8.240 nan 0.000 0.444 210 H N -0.284 118.803 119.070 0.028 0.000 2.353 210 H HA -0.036 4.519 4.556 -0.001 0.000 0.300 210 H C 1.931 177.177 175.328 -0.137 0.000 1.090 210 H CA 1.657 57.632 56.048 -0.121 0.000 1.327 210 H CB -0.322 29.240 29.762 -0.334 0.000 1.383 210 H HN 0.357 nan 8.280 nan 0.000 0.508 211 Y N -0.835 119.617 120.300 0.254 0.000 2.314 211 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 211 Y C 2.234 178.260 175.900 0.211 0.000 1.129 211 Y CA 0.648 58.859 58.100 0.186 0.000 1.201 211 Y CB -0.549 38.005 38.460 0.157 0.000 0.999 211 Y HN 0.200 nan 8.280 nan 0.000 0.541 212 F N 0.382 120.469 119.950 0.228 0.000 2.095 212 F HA -0.235 4.289 4.527 -0.004 0.000 0.298 212 F C 1.736 177.654 175.800 0.197 0.000 1.104 212 F CA 1.589 59.721 58.000 0.219 0.000 1.232 212 F CB -0.667 38.436 39.000 0.171 0.000 0.987 212 F HN -0.051 nan 8.300 nan 0.000 0.475 213 L N 0.009 121.180 121.223 -0.085 0.000 2.093 213 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 213 L C 2.600 179.409 176.870 -0.101 0.000 1.085 213 L CA 1.397 56.110 54.840 -0.211 0.000 0.755 213 L CB -0.710 41.327 42.059 -0.038 0.000 0.904 213 L HN 0.122 nan 8.230 nan 0.000 0.435 214 R N 0.852 121.353 120.500 0.002 0.000 2.081 214 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 214 R C 2.082 178.408 176.300 0.043 0.000 1.131 214 R CA 1.628 57.766 56.100 0.062 0.000 0.960 214 R CB -0.759 29.627 30.300 0.143 0.000 0.856 214 R HN 0.178 nan 8.270 nan 0.000 0.436 215 L N 0.114 121.331 121.223 -0.009 0.000 2.141 215 L HA 0.032 4.372 4.340 -0.001 0.000 0.209 215 L C 2.061 178.761 176.870 -0.283 0.000 1.094 215 L CA 1.410 56.169 54.840 -0.135 0.000 0.763 215 L CB -0.544 41.468 42.059 -0.079 0.000 0.908 215 L HN 0.374 nan 8.230 nan 0.000 0.437 216 L N -1.244 119.838 121.223 -0.236 0.000 2.056 216 L HA -0.238 4.102 4.340 -0.001 0.000 0.207 216 L C 2.574 179.379 176.870 -0.109 0.000 1.078 216 L CA 1.854 56.591 54.840 -0.173 0.000 0.749 216 L CB -0.487 41.433 42.059 -0.231 0.000 0.901 216 L HN 0.515 nan 8.230 nan 0.000 0.433 217 H N -0.724 118.262 119.070 -0.141 0.000 2.321 217 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 217 H C 1.765 177.027 175.328 -0.109 0.000 1.087 217 H CA 2.219 58.206 56.048 -0.101 0.000 1.319 217 H CB -0.160 29.557 29.762 -0.076 0.000 1.379 217 H HN 0.339 nan 8.280 nan 0.000 0.501 218 D N 0.371 120.616 120.400 -0.259 0.000 2.178 218 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 218 D C 1.379 177.485 176.300 -0.323 0.000 0.980 218 D CA 1.077 54.895 54.000 -0.304 0.000 0.842 218 D CB -0.101 40.605 40.800 -0.156 0.000 0.948 218 D HN 0.473 nan 8.370 nan 0.000 0.472 219 K N -0.473 119.726 120.400 -0.335 0.000 2.458 219 K HA 0.197 4.516 4.320 -0.001 0.000 0.194 219 K C 0.993 177.472 176.600 -0.201 0.000 1.024 219 K CA 0.399 56.500 56.287 -0.310 0.000 1.108 219 K CB 0.661 32.873 32.500 -0.479 0.000 0.846 219 K HN 0.122 nan 8.250 nan 0.000 0.518 220 G N 1.141 109.809 108.800 -0.220 0.000 2.159 220 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.256 220 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.256 220 G C 0.592 175.443 174.900 -0.081 0.000 0.977 220 G CA -0.022 44.986 45.100 -0.153 0.000 0.652 220 G HN 0.300 nan 8.290 nan 0.000 0.531 221 L N -0.783 120.405 121.223 -0.058 0.000 2.513 221 L HA 0.415 4.754 4.340 -0.001 0.000 0.222 221 L C 1.232 178.102 176.870 0.000 0.000 1.096 221 L CA -0.147 54.694 54.840 0.002 0.000 0.857 221 L CB 0.240 42.342 42.059 0.072 0.000 1.026 221 L HN 0.257 nan 8.230 nan 0.000 0.469 222 L N 0.714 121.937 121.223 -0.001 0.000 2.342 222 L HA 0.046 4.385 4.340 -0.001 0.000 0.285 222 L C 0.748 177.629 176.870 0.019 0.000 1.095 222 L CA 0.336 55.188 54.840 0.020 0.000 0.843 222 L CB 0.893 42.991 42.059 0.065 0.000 1.201 222 L HN -0.009 nan 8.230 nan 0.000 0.445 223 L N 4.359 125.578 121.223 -0.007 0.000 2.023 223 L HA 0.178 4.517 4.340 -0.001 0.000 0.205 223 L C 0.672 177.535 176.870 -0.010 0.000 1.073 223 L CA 1.258 56.089 54.840 -0.015 0.000 0.745 223 L CB -0.164 41.869 42.059 -0.043 0.000 0.900 223 L HN 0.787 nan 8.230 nan 0.000 0.435 224 R N -1.500 118.995 120.500 -0.009 0.000 2.664 224 R HA 0.515 4.854 4.340 -0.001 0.000 0.266 224 R C -2.135 174.173 176.300 0.013 0.000 1.046 224 R CA -0.477 55.606 56.100 -0.028 0.000 0.885 224 R CB 0.934 31.230 30.300 -0.007 0.000 1.254 224 R HN 0.012 nan 8.270 nan 0.000 0.465 225 L N 3.908 125.097 121.223 -0.056 0.000 2.294 225 L HA 0.524 4.864 4.340 -0.001 0.000 0.283 225 L C -1.652 175.188 176.870 -0.050 0.000 1.015 225 L CA -0.296 54.557 54.840 0.021 0.000 0.831 225 L CB 0.712 42.769 42.059 -0.003 0.000 1.217 225 L HN 0.618 nan 8.230 nan 0.000 0.420 226 Y N 3.226 123.602 120.300 0.126 0.000 2.327 226 Y HA 0.535 5.084 4.550 -0.002 0.000 0.336 226 Y C 0.825 176.927 175.900 0.336 0.000 1.035 226 Y CA 0.053 58.301 58.100 0.248 0.000 1.165 226 Y CB 1.619 40.221 38.460 0.238 0.000 1.181 226 Y HN 0.616 nan 8.280 nan 0.000 0.494 227 T N 2.772 117.519 114.554 0.322 0.000 2.876 227 T HA 0.234 4.583 4.350 -0.001 0.000 0.289 227 T C 0.314 174.871 174.700 -0.238 0.000 1.014 227 T CA -0.601 61.554 62.100 0.092 0.000 0.986 227 T CB 1.280 70.157 68.868 0.014 0.000 1.021 227 T HN 0.785 nan 8.240 nan 0.000 0.458 228 Q N 1.950 121.380 119.800 -0.616 0.000 2.425 228 Q HA 0.172 4.511 4.340 -0.001 0.000 0.204 228 Q C 0.124 175.888 176.000 -0.395 0.000 0.933 228 Q CA -0.042 55.241 55.803 -0.867 0.000 0.939 228 Q CB 0.242 28.388 28.738 -0.987 0.000 1.044 228 Q HN 0.488 nan 8.270 nan 0.000 0.513 229 N N 1.153 119.714 118.700 -0.231 0.000 2.525 229 N HA 0.086 4.825 4.740 -0.001 0.000 0.271 229 N C 0.585 176.039 175.510 -0.094 0.000 1.194 229 N CA 0.152 53.128 53.050 -0.123 0.000 0.964 229 N CB 0.772 39.236 38.487 -0.039 0.000 1.126 229 N HN 0.221 nan 8.380 nan 0.000 0.452 230 I N -2.377 118.167 120.570 -0.044 0.000 4.025 230 I HA 0.249 4.418 4.170 -0.001 0.000 0.336 230 I C 0.313 176.538 176.117 0.179 0.000 1.390 230 I CA -0.296 61.005 61.300 0.003 0.000 1.099 230 I CB 0.082 38.028 38.000 -0.089 0.000 1.049 230 I HN 0.195 nan 8.210 nan 0.000 0.394 231 D N 1.400 121.870 120.400 0.118 0.000 2.363 231 D HA 0.054 4.693 4.640 -0.001 0.000 0.220 231 D C 1.827 178.170 176.300 0.072 0.000 0.994 231 D CA 0.842 54.910 54.000 0.114 0.000 0.890 231 D CB -0.267 40.555 40.800 0.037 0.000 0.906 231 D HN 0.442 nan 8.370 nan 0.000 0.530 232 G N 0.248 109.075 108.800 0.045 0.000 2.166 232 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 232 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 232 G C 0.912 175.781 174.900 -0.051 0.000 0.986 232 G CA 0.639 45.742 45.100 0.004 0.000 0.683 232 G HN 0.446 nan 8.290 nan 0.000 0.527 233 L N -0.704 120.458 121.223 -0.100 0.000 2.217 233 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 233 L C 2.705 179.412 176.870 -0.272 0.000 1.107 233 L CA 1.563 56.233 54.840 -0.283 0.000 0.783 233 L CB -0.307 41.397 42.059 -0.592 0.000 0.919 233 L HN 0.285 nan 8.230 nan 0.000 0.442 234 E N -0.042 120.114 120.200 -0.073 0.000 2.058 234 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 234 E C 2.318 178.876 176.600 -0.069 0.000 0.997 234 E CA 1.007 57.400 56.400 -0.012 0.000 0.801 234 E CB -0.090 29.622 29.700 0.020 0.000 0.746 234 E HN 0.197 nan 8.360 nan 0.000 0.450 235 R N 0.320 120.780 120.500 -0.066 0.000 2.081 235 R HA -0.045 4.295 4.340 -0.001 0.000 0.235 235 R C 2.376 178.641 176.300 -0.059 0.000 1.131 235 R CA 0.867 56.929 56.100 -0.063 0.000 0.960 235 R CB -0.901 29.370 30.300 -0.048 0.000 0.856 235 R HN 0.166 nan 8.270 nan 0.000 0.436 236 V N 1.545 121.416 119.914 -0.071 0.000 2.490 236 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 236 V C 2.280 178.347 176.094 -0.045 0.000 1.061 236 V CA 2.039 64.308 62.300 -0.052 0.000 1.064 236 V CB -0.693 31.092 31.823 -0.064 0.000 0.670 236 V HN 0.427 nan 8.190 nan 0.000 0.461 237 S N -0.091 115.531 115.700 -0.131 0.000 2.603 237 S HA 0.185 4.654 4.470 -0.001 0.000 0.229 237 S C 1.611 176.233 174.600 0.037 0.000 0.972 237 S CA 0.906 59.018 58.200 -0.147 0.000 0.935 237 S CB 0.254 63.187 63.200 -0.445 0.000 0.769 237 S HN 1.190 nan 8.310 nan 0.000 0.536 238 G N 0.680 109.481 108.800 0.002 0.000 2.176 238 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.232 238 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.232 238 G C -0.011 174.853 174.900 -0.060 0.000 0.986 238 G CA -0.111 44.994 45.100 0.008 0.000 0.643 238 G HN 0.576 nan 8.290 nan 0.000 0.522 239 I N 2.736 123.241 120.570 -0.108 0.000 2.587 239 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 239 I C -1.549 174.430 176.117 -0.230 0.000 1.134 239 I CA -1.693 59.466 61.300 -0.236 0.000 1.410 239 I CB 0.683 38.577 38.000 -0.176 0.000 1.392 239 I HN -0.086 nan 8.210 nan 0.000 0.545 240 P HA -0.043 nan 4.420 nan 0.000 0.266 240 P C 0.412 177.623 177.300 -0.149 0.000 1.195 240 P CA 0.031 63.018 63.100 -0.188 0.000 0.768 240 P CB 0.792 32.376 31.700 -0.193 0.000 0.838 241 A N 3.187 125.950 122.820 -0.096 0.000 1.948 241 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 241 A C 2.174 179.709 177.584 -0.082 0.000 1.177 241 A CA 2.403 54.393 52.037 -0.078 0.000 0.636 241 A CB -1.729 17.239 19.000 -0.052 0.000 0.815 241 A HN 0.626 nan 8.150 nan 0.000 0.449 242 S N -0.807 114.849 115.700 -0.074 0.000 2.442 242 S HA -0.101 4.368 4.470 -0.001 0.000 0.236 242 S C 1.509 176.062 174.600 -0.078 0.000 1.007 242 S CA 1.339 59.501 58.200 -0.063 0.000 0.965 242 S CB -0.157 63.019 63.200 -0.040 0.000 0.773 242 S HN 0.449 nan 8.310 nan 0.000 0.504 243 K N 0.563 120.900 120.400 -0.106 0.000 2.404 243 K HA 0.403 4.722 4.320 -0.001 0.000 0.194 243 K C 0.089 176.605 176.600 -0.139 0.000 1.023 243 K CA 0.007 56.229 56.287 -0.108 0.000 1.094 243 K CB -0.057 32.363 32.500 -0.132 0.000 0.841 243 K HN 0.443 nan 8.250 nan 0.000 0.523 244 L N 0.808 121.943 121.223 -0.145 0.000 2.346 244 L HA 0.352 4.691 4.340 -0.001 0.000 0.274 244 L C -0.788 175.966 176.870 -0.193 0.000 1.007 244 L CA -0.877 53.870 54.840 -0.155 0.000 0.818 244 L CB 2.320 44.314 42.059 -0.108 0.000 1.284 244 L HN -0.343 nan 8.230 nan 0.000 0.424 245 V N 2.897 122.653 119.914 -0.263 0.000 2.305 245 V HA 0.192 4.311 4.120 -0.001 0.000 0.275 245 V C -0.264 175.801 176.094 -0.049 0.000 1.020 245 V CA -0.604 61.565 62.300 -0.219 0.000 0.811 245 V CB 1.336 32.854 31.823 -0.507 0.000 1.031 245 V HN 0.698 nan 8.190 nan 0.000 0.439 246 E N 3.333 123.518 120.200 -0.025 0.000 1.802 246 E HA 0.288 4.637 4.350 -0.001 0.000 0.265 246 E C 1.297 177.898 176.600 0.003 0.000 1.168 246 E CA 0.048 56.435 56.400 -0.023 0.000 1.033 246 E CB 0.967 30.641 29.700 -0.043 0.000 1.095 246 E HN 0.829 nan 8.360 nan 0.000 0.436 247 A N 2.272 125.114 122.820 0.038 0.000 2.067 247 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 247 A C 1.148 178.715 177.584 -0.030 0.000 1.158 247 A CA 1.137 53.216 52.037 0.071 0.000 0.661 247 A CB -0.224 18.907 19.000 0.217 0.000 0.801 247 A HN 0.638 nan 8.150 nan 0.000 0.452 248 H N -1.687 117.272 119.070 -0.185 0.000 2.528 248 H HA 0.411 4.967 4.556 -0.000 0.000 0.282 248 H C 1.094 176.256 175.328 -0.276 0.000 1.097 248 H CA -0.315 55.555 56.048 -0.296 0.000 1.121 248 H CB 0.321 29.823 29.762 -0.433 0.000 1.590 248 H HN 0.694 nan 8.280 nan 0.000 0.553 249 G N 0.529 109.276 108.800 -0.088 0.000 2.582 249 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.222 249 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.222 249 G C -0.579 174.222 174.900 -0.165 0.000 1.311 249 G CA -0.288 44.736 45.100 -0.127 0.000 0.915 249 G HN 0.339 nan 8.290 nan 0.000 0.528 250 T N -1.631 112.799 114.554 -0.207 0.000 2.942 250 T HA 0.579 4.928 4.350 -0.001 0.000 0.327 250 T C 0.043 174.593 174.700 -0.250 0.000 1.360 250 T CA 0.093 62.082 62.100 -0.185 0.000 1.055 250 T CB 0.982 69.803 68.868 -0.078 0.000 1.261 250 T HN 0.906 nan 8.240 nan 0.000 0.485 251 F N 2.291 122.213 119.950 -0.048 0.000 2.811 251 F HA 0.317 4.843 4.527 -0.001 0.000 0.301 251 F C 2.357 178.057 175.800 -0.166 0.000 1.151 251 F CA 0.387 58.324 58.000 -0.105 0.000 1.412 251 F CB -0.159 38.670 39.000 -0.286 0.000 1.113 251 F HN 0.735 nan 8.300 nan 0.000 0.579 252 A N -0.521 122.307 122.820 0.014 0.000 2.121 252 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 252 A C 1.130 178.750 177.584 0.059 0.000 1.154 252 A CA 1.117 53.159 52.037 0.008 0.000 0.679 252 A CB -0.512 18.488 19.000 -0.001 0.000 0.795 252 A HN 0.285 nan 8.150 nan 0.000 0.458 253 S N -3.212 112.535 115.700 0.078 0.000 2.607 253 S HA 0.821 5.290 4.470 -0.001 0.000 0.273 253 S C -0.627 174.068 174.600 0.158 0.000 1.148 253 S CA -0.180 58.092 58.200 0.120 0.000 0.833 253 S CB 1.486 64.729 63.200 0.072 0.000 1.130 253 S HN 1.414 nan 8.310 nan 0.000 0.470 254 A N 0.461 123.413 122.820 0.219 0.000 2.569 254 A HA 0.952 5.271 4.320 -0.001 0.000 0.290 254 A C -0.811 176.939 177.584 0.277 0.000 1.136 254 A CA -0.870 51.323 52.037 0.261 0.000 0.710 254 A CB 1.630 20.843 19.000 0.354 0.000 1.303 254 A HN 0.958 nan 8.150 nan 0.000 0.413 255 T N 0.301 115.007 114.554 0.253 0.000 2.971 255 T HA 0.344 4.693 4.350 -0.001 0.000 0.304 255 T C -0.587 174.269 174.700 0.261 0.000 1.038 255 T CA -0.279 61.941 62.100 0.200 0.000 1.007 255 T CB 1.043 69.949 68.868 0.063 0.000 1.055 255 T HN 1.116 nan 8.240 nan 0.000 0.451 256 C N 4.042 123.537 119.300 0.325 0.000 2.633 256 C HA 0.204 4.663 4.460 -0.001 0.000 0.415 256 C C 2.328 177.432 174.990 0.190 0.000 1.393 256 C CA 0.700 59.895 59.018 0.295 0.000 1.700 256 C CB -0.933 26.992 27.740 0.309 0.000 2.541 256 C HN 1.081 nan 8.230 nan 0.000 0.603 257 T N 2.728 117.413 114.554 0.218 0.000 3.072 257 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 257 T C 1.279 176.064 174.700 0.141 0.000 1.127 257 T CA 1.462 63.698 62.100 0.226 0.000 1.107 257 T CB -0.112 69.034 68.868 0.464 0.000 0.910 257 T HN 0.602 nan 8.240 nan 0.000 0.513 258 V N 1.184 121.167 119.914 0.114 0.000 2.490 258 V HA 0.031 4.150 4.120 -0.001 0.000 0.238 258 V C 2.984 179.108 176.094 0.050 0.000 1.056 258 V CA 0.994 63.328 62.300 0.055 0.000 1.075 258 V CB -0.117 31.734 31.823 0.047 0.000 0.746 258 V HN 0.829 nan 8.190 nan 0.000 0.479 259 C N -0.302 119.039 119.300 0.068 0.000 2.799 259 C HA 0.217 4.676 4.460 -0.001 0.000 0.267 259 C C 1.324 176.334 174.990 0.033 0.000 1.257 259 C CA -0.248 58.798 59.018 0.047 0.000 1.702 259 C CB -0.350 27.421 27.740 0.052 0.000 1.934 259 C HN 0.684 nan 8.230 nan 0.000 0.594 260 Q N -0.858 118.970 119.800 0.047 0.000 2.374 260 Q HA -0.202 4.137 4.340 -0.001 0.000 0.218 260 Q C -0.106 175.877 176.000 -0.028 0.000 0.691 260 Q CA 1.350 57.165 55.803 0.020 0.000 1.340 260 Q CB -1.822 26.919 28.738 0.005 0.000 1.498 260 Q HN 0.780 nan 8.270 nan 0.000 0.739 261 R N 2.384 122.852 120.500 -0.054 0.000 2.583 261 R HA 0.142 4.481 4.340 -0.001 0.000 0.274 261 R C -1.930 174.128 176.300 -0.404 0.000 0.998 261 R CA -0.245 55.710 56.100 -0.242 0.000 1.081 261 R CB 0.064 30.176 30.300 -0.313 0.000 0.940 261 R HN 0.126 nan 8.270 nan 0.000 0.413 262 P HA 0.301 nan 4.420 nan 0.000 0.284 262 P C -1.099 175.812 177.300 -0.648 0.000 1.258 262 P CA -0.272 62.624 63.100 -0.341 0.000 0.824 262 P CB 0.989 32.581 31.700 -0.180 0.000 1.038 263 F N 1.016 121.002 119.950 0.059 0.000 2.591 263 F HA 0.404 4.930 4.527 -0.001 0.000 0.309 263 F C -2.118 173.730 175.800 0.079 0.000 1.098 263 F CA -2.429 55.613 58.000 0.070 0.000 0.937 263 F CB 1.815 40.869 39.000 0.089 0.000 1.250 263 F HN 0.121 nan 8.300 nan 0.000 0.447 264 P HA 0.089 nan 4.420 nan 0.000 0.268 264 P C 0.672 178.113 177.300 0.235 0.000 1.205 264 P CA 0.222 63.437 63.100 0.193 0.000 0.771 264 P CB 0.915 32.704 31.700 0.149 0.000 0.858 265 G N 3.131 112.054 108.800 0.205 0.000 2.469 265 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.220 265 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.220 265 G C 1.087 176.190 174.900 0.339 0.000 1.136 265 G CA 0.766 46.026 45.100 0.268 0.000 0.759 265 G HN 0.482 nan 8.290 nan 0.000 0.562 266 E N 0.988 121.329 120.200 0.234 0.000 2.204 266 E HA -0.032 4.317 4.350 -0.001 0.000 0.195 266 E C 1.926 178.623 176.600 0.161 0.000 0.990 266 E CA 1.118 57.644 56.400 0.209 0.000 0.821 266 E CB -0.212 29.571 29.700 0.138 0.000 0.750 266 E HN 0.313 nan 8.360 nan 0.000 0.477 267 D N 0.167 120.660 120.400 0.155 0.000 2.263 267 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 267 D C 1.609 177.920 176.300 0.017 0.000 0.971 267 D CA 0.848 54.902 54.000 0.089 0.000 0.867 267 D CB -0.051 40.824 40.800 0.125 0.000 0.929 267 D HN 0.477 nan 8.370 nan 0.000 0.492 268 I N -2.874 117.733 120.570 0.063 0.000 4.018 268 I HA 0.273 4.442 4.170 -0.001 0.000 0.337 268 I C 1.902 177.982 176.117 -0.062 0.000 1.327 268 I CA -0.387 60.904 61.300 -0.014 0.000 1.100 268 I CB 0.235 38.250 38.000 0.026 0.000 1.025 268 I HN -0.233 nan 8.210 nan 0.000 0.396 269 R N 2.314 122.812 120.500 -0.004 0.000 2.091 269 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 269 R C 2.286 178.487 176.300 -0.166 0.000 1.136 269 R CA 1.939 57.955 56.100 -0.141 0.000 0.959 269 R CB -0.241 30.107 30.300 0.080 0.000 0.856 269 R HN 0.516 nan 8.270 nan 0.000 0.437 270 A N 1.282 124.049 122.820 -0.088 0.000 1.883 270 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 270 A C 1.755 179.268 177.584 -0.118 0.000 1.186 270 A CA 1.965 53.951 52.037 -0.086 0.000 0.624 270 A CB -0.639 18.326 19.000 -0.057 0.000 0.822 270 A HN 0.410 nan 8.150 nan 0.000 0.444 271 D N -0.391 119.927 120.400 -0.137 0.000 2.117 271 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 271 D C 2.103 178.285 176.300 -0.197 0.000 0.987 271 D CA 1.420 55.322 54.000 -0.164 0.000 0.829 271 D CB -0.421 40.263 40.800 -0.193 0.000 0.961 271 D HN 0.198 nan 8.370 nan 0.000 0.460 272 V N 1.212 120.982 119.914 -0.240 0.000 2.332 272 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 272 V C 2.388 178.365 176.094 -0.194 0.000 1.055 272 V CA 1.217 63.367 62.300 -0.248 0.000 1.038 272 V CB -0.323 31.233 31.823 -0.445 0.000 0.651 272 V HN 0.236 nan 8.190 nan 0.000 0.450 273 M N -0.301 119.180 119.600 -0.199 0.000 2.374 273 M HA 0.018 4.498 4.480 -0.001 0.000 0.264 273 M C 1.915 178.159 176.300 -0.094 0.000 1.067 273 M CA 1.615 56.837 55.300 -0.131 0.000 1.103 273 M CB -1.183 31.351 32.600 -0.110 0.000 1.402 273 M HN 0.398 nan 8.290 nan 0.000 0.444 274 A N -0.317 122.445 122.820 -0.098 0.000 2.379 274 A HA 0.123 4.443 4.320 -0.001 0.000 0.236 274 A C 0.111 177.650 177.584 -0.075 0.000 1.272 274 A CA -0.086 51.904 52.037 -0.078 0.000 0.886 274 A CB -0.313 18.641 19.000 -0.077 0.000 0.962 274 A HN 0.518 nan 8.150 nan 0.000 0.504 275 D N -0.311 120.045 120.400 -0.075 0.000 2.811 275 D HA -0.164 4.476 4.640 -0.001 0.000 0.231 275 D C -0.045 176.204 176.300 -0.085 0.000 1.157 275 D CA 1.083 55.048 54.000 -0.058 0.000 0.716 275 D CB -1.061 39.719 40.800 -0.034 0.000 1.077 275 D HN 0.638 nan 8.370 nan 0.000 0.428 276 R N -0.131 120.290 120.500 -0.131 0.000 2.460 276 R HA 0.531 4.870 4.340 -0.001 0.000 0.303 276 R C 0.062 176.202 176.300 -0.268 0.000 0.968 276 R CA -0.892 55.115 56.100 -0.155 0.000 0.889 276 R CB 1.940 32.159 30.300 -0.135 0.000 1.123 276 R HN -0.152 nan 8.270 nan 0.000 0.455 277 V N 5.253 125.000 119.914 -0.279 0.000 2.521 277 V HA 0.094 4.214 4.120 -0.001 0.000 0.286 277 V C -1.852 174.008 176.094 -0.391 0.000 1.034 277 V CA -1.302 60.719 62.300 -0.465 0.000 1.045 277 V CB 0.631 32.295 31.823 -0.266 0.000 0.974 277 V HN 0.644 nan 8.190 nan 0.000 0.480 278 P HA 0.327 nan 4.420 nan 0.000 0.271 278 P C -0.558 176.644 177.300 -0.163 0.000 1.216 278 P CA -0.289 62.644 63.100 -0.279 0.000 0.776 278 P CB 0.632 32.189 31.700 -0.239 0.000 0.881 279 R N 1.367 121.782 120.500 -0.142 0.000 2.740 279 R HA 0.386 4.725 4.340 -0.001 0.000 0.282 279 R C -0.611 175.623 176.300 -0.110 0.000 0.969 279 R CA -0.766 55.284 56.100 -0.084 0.000 0.918 279 R CB 1.622 31.882 30.300 -0.067 0.000 1.175 279 R HN 0.536 nan 8.270 nan 0.000 0.464 280 C N 4.219 123.498 119.300 -0.035 0.000 2.593 280 C HA 0.307 4.766 4.460 -0.001 0.000 0.409 280 C C -0.768 174.237 174.990 0.025 0.000 1.304 280 C CA -1.570 57.450 59.018 0.005 0.000 2.007 280 C CB 0.229 28.060 27.740 0.151 0.000 2.614 280 C HN 0.585 nan 8.230 nan 0.000 0.585 281 P HA -0.012 nan 4.420 nan 0.000 0.236 281 P C 1.158 178.507 177.300 0.082 0.000 1.177 281 P CA 0.990 64.122 63.100 0.053 0.000 0.773 281 P CB 0.151 31.889 31.700 0.063 0.000 0.878 282 V N 0.179 120.167 119.914 0.123 0.000 2.575 282 V HA -0.060 4.059 4.120 -0.001 0.000 0.242 282 V C 2.372 178.507 176.094 0.069 0.000 1.045 282 V CA 1.953 64.310 62.300 0.096 0.000 1.065 282 V CB -0.279 31.612 31.823 0.113 0.000 0.717 282 V HN 0.334 nan 8.190 nan 0.000 0.467 283 C N -1.782 117.563 119.300 0.075 0.000 3.785 283 C HA 0.357 4.816 4.460 -0.001 0.000 0.312 283 C C 1.717 176.733 174.990 0.043 0.000 1.566 283 C CA 0.414 59.464 59.018 0.053 0.000 1.837 283 C CB -0.229 27.545 27.740 0.056 0.000 2.826 283 C HN 0.758 nan 8.230 nan 0.000 0.667 284 T N -1.731 112.848 114.554 0.042 0.000 7.366 284 T HA -0.137 4.213 4.350 -0.001 0.000 0.298 284 T C 0.694 175.416 174.700 0.036 0.000 2.046 284 T CA 1.462 63.577 62.100 0.024 0.000 3.126 284 T CB -2.718 66.155 68.868 0.009 0.000 2.130 284 T HN 2.007 nan 8.240 nan 0.000 1.215 285 G N 0.166 109.004 108.800 0.063 0.000 2.630 285 G HA2 0.439 4.398 3.960 -0.001 0.000 0.236 285 G HA3 0.439 4.398 3.960 -0.001 0.000 0.236 285 G C 0.205 175.172 174.900 0.112 0.000 1.248 285 G CA -0.097 45.056 45.100 0.090 0.000 0.844 285 G HN 0.943 nan 8.290 nan 0.000 0.588 286 V N 0.958 120.972 119.914 0.167 0.000 2.585 286 V HA 0.056 4.176 4.120 -0.001 0.000 0.296 286 V C 0.600 176.852 176.094 0.264 0.000 1.035 286 V CA -0.164 62.261 62.300 0.208 0.000 1.084 286 V CB 1.234 33.233 31.823 0.294 0.000 0.953 286 V HN 0.428 nan 8.190 nan 0.000 0.483 287 V N 6.455 126.498 119.914 0.214 0.000 2.406 287 V HA 0.325 4.444 4.120 -0.001 0.000 0.272 287 V C 0.230 176.568 176.094 0.407 0.000 1.043 287 V CA -0.470 61.973 62.300 0.238 0.000 0.915 287 V CB 1.182 33.031 31.823 0.044 0.000 0.988 287 V HN 0.834 nan 8.190 nan 0.000 0.466 288 K N 6.887 127.481 120.400 0.323 0.000 2.274 288 K HA 0.524 4.843 4.320 -0.001 0.000 0.262 288 K C -2.758 173.944 176.600 0.171 0.000 0.961 288 K CA -2.079 54.343 56.287 0.225 0.000 0.833 288 K CB 2.157 34.513 32.500 -0.239 0.000 1.102 288 K HN 0.324 nan 8.250 nan 0.000 0.436 289 P HA 0.005 nan 4.420 nan 0.000 0.269 289 P C -1.091 176.224 177.300 0.025 0.000 1.215 289 P CA -0.118 63.158 63.100 0.293 0.000 0.780 289 P CB 0.450 32.498 31.700 0.580 0.000 0.898 290 D N 2.455 122.843 120.400 -0.021 0.000 2.551 290 D HA 0.135 4.774 4.640 -0.001 0.000 0.223 290 D C -0.120 176.072 176.300 -0.180 0.000 1.144 290 D CA 0.525 54.464 54.000 -0.101 0.000 1.025 290 D CB -0.419 40.348 40.800 -0.054 0.000 1.085 290 D HN 0.083 nan 8.370 nan 0.000 0.506 291 I N 1.626 122.078 120.570 -0.197 0.000 2.378 291 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 291 I C 0.432 176.493 176.117 -0.092 0.000 0.992 291 I CA -0.938 60.254 61.300 -0.179 0.000 1.154 291 I CB 1.701 39.660 38.000 -0.069 0.000 1.315 291 I HN -0.179 nan 8.210 nan 0.000 0.448 292 V N 6.827 126.644 119.914 -0.163 0.000 2.485 292 V HA 0.059 4.178 4.120 -0.001 0.000 0.287 292 V C 0.240 176.249 176.094 -0.142 0.000 1.022 292 V CA 0.194 62.392 62.300 -0.171 0.000 1.067 292 V CB -0.262 31.421 31.823 -0.233 0.000 0.967 292 V HN 0.306 nan 8.190 nan 0.000 0.479 293 F N 3.707 123.431 119.950 -0.376 0.000 2.408 293 F HA 0.567 5.093 4.527 -0.001 0.000 0.325 293 F C 0.419 176.016 175.800 -0.337 0.000 1.082 293 F CA -1.918 55.883 58.000 -0.332 0.000 1.032 293 F CB 0.523 39.401 39.000 -0.205 0.000 1.259 293 F HN 0.295 nan 8.300 nan 0.000 0.503 294 F N 1.189 121.168 119.950 0.049 0.000 2.623 294 F HA 0.280 4.806 4.527 -0.001 0.000 0.386 294 F C 1.418 177.250 175.800 0.054 0.000 1.068 294 F CA 1.451 59.464 58.000 0.022 0.000 1.265 294 F CB -0.499 38.528 39.000 0.045 0.000 1.026 294 F HN 0.663 nan 8.300 nan 0.000 0.568 295 G N 1.709 110.623 108.800 0.189 0.000 2.234 295 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 295 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 295 G C 0.243 175.180 174.900 0.061 0.000 0.987 295 G CA 0.118 45.292 45.100 0.125 0.000 0.625 295 G HN 0.586 nan 8.290 nan 0.000 0.532 296 E N 1.617 121.829 120.200 0.020 0.000 2.314 296 E HA 0.473 4.822 4.350 -0.001 0.000 0.262 296 E C -2.083 174.491 176.600 -0.044 0.000 1.093 296 E CA -1.568 54.824 56.400 -0.014 0.000 0.908 296 E CB 1.053 30.728 29.700 -0.042 0.000 1.091 296 E HN 0.247 nan 8.360 nan 0.000 0.425 297 P HA 0.124 nan 4.420 nan 0.000 0.278 297 P C -0.388 176.880 177.300 -0.054 0.000 1.238 297 P CA -0.137 62.948 63.100 -0.026 0.000 0.794 297 P CB 0.758 32.461 31.700 0.003 0.000 0.955 298 L N 3.098 124.274 121.223 -0.079 0.000 2.472 298 L HA 0.265 4.605 4.340 -0.001 0.000 0.260 298 L C -1.745 175.134 176.870 0.015 0.000 1.209 298 L CA -1.708 53.076 54.840 -0.094 0.000 0.817 298 L CB -0.494 41.380 42.059 -0.307 0.000 1.106 298 L HN 0.255 nan 8.230 nan 0.000 0.479 299 P HA 0.029 nan 4.420 nan 0.000 0.270 299 P C 0.200 177.586 177.300 0.143 0.000 1.223 299 P CA -0.383 62.761 63.100 0.074 0.000 0.785 299 P CB 0.441 32.178 31.700 0.062 0.000 0.923 300 Q N 1.310 121.171 119.800 0.101 0.000 2.112 300 Q HA -0.201 4.139 4.340 -0.001 0.000 0.206 300 Q C 1.928 178.005 176.000 0.128 0.000 0.987 300 Q CA 1.775 57.642 55.803 0.107 0.000 0.858 300 Q CB -0.431 28.342 28.738 0.059 0.000 0.905 300 Q HN 0.454 nan 8.270 nan 0.000 0.420 301 R N -0.440 120.127 120.500 0.111 0.000 2.211 301 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 301 R C 2.030 178.441 176.300 0.185 0.000 1.144 301 R CA 0.929 57.089 56.100 0.100 0.000 0.992 301 R CB -0.450 29.881 30.300 0.051 0.000 0.869 301 R HN 0.183 nan 8.270 nan 0.000 0.462 302 F N 1.243 121.274 119.950 0.134 0.000 2.307 302 F HA -0.143 4.383 4.527 -0.001 0.000 0.301 302 F C 1.629 177.624 175.800 0.327 0.000 1.076 302 F CA 1.161 59.319 58.000 0.263 0.000 1.383 302 F CB -0.028 39.108 39.000 0.227 0.000 1.055 302 F HN -0.044 nan 8.300 nan 0.000 0.526 303 L N -0.321 121.000 121.223 0.163 0.000 2.362 303 L HA -0.201 4.139 4.340 -0.001 0.000 0.219 303 L C 2.201 178.971 176.870 -0.168 0.000 1.134 303 L CA 0.550 55.367 54.840 -0.038 0.000 0.807 303 L CB -0.669 41.397 42.059 0.010 0.000 0.927 303 L HN 0.229 nan 8.230 nan 0.000 0.447 304 L N -0.328 120.882 121.223 -0.023 0.000 2.261 304 L HA -0.249 4.090 4.340 -0.001 0.000 0.216 304 L C 2.560 179.465 176.870 0.057 0.000 1.114 304 L CA 1.181 56.033 54.840 0.020 0.000 0.777 304 L CB -0.773 41.327 42.059 0.069 0.000 0.910 304 L HN 0.507 nan 8.230 nan 0.000 0.440 305 H N -1.964 117.105 119.070 -0.002 0.000 2.387 305 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 305 H C 2.011 177.330 175.328 -0.016 0.000 1.099 305 H CA 1.420 57.437 56.048 -0.053 0.000 1.315 305 H CB -0.920 28.450 29.762 -0.653 0.000 1.380 305 H HN 0.027 nan 8.280 nan 0.000 0.513 306 V N 1.213 120.732 119.914 -0.659 0.000 2.282 306 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 306 V C 2.724 178.754 176.094 -0.106 0.000 1.057 306 V CA 2.119 64.199 62.300 -0.366 0.000 1.032 306 V CB -0.675 30.927 31.823 -0.369 0.000 0.645 306 V HN 0.695 nan 8.190 nan 0.000 0.447 307 V N -2.910 116.963 119.914 -0.067 0.000 2.992 307 V HA 0.020 4.140 4.120 -0.001 0.000 0.250 307 V C 1.951 178.059 176.094 0.024 0.000 1.090 307 V CA 1.391 63.682 62.300 -0.015 0.000 1.101 307 V CB -0.477 31.333 31.823 -0.022 0.000 0.743 307 V HN 0.383 nan 8.190 nan 0.000 0.468 308 D N 0.811 121.254 120.400 0.072 0.000 2.103 308 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 308 D C 1.889 178.166 176.300 -0.039 0.000 0.978 308 D CA 1.560 55.585 54.000 0.042 0.000 0.829 308 D CB -0.288 40.593 40.800 0.134 0.000 0.981 308 D HN 0.514 nan 8.370 nan 0.000 0.464 309 F N 0.371 120.285 119.950 -0.060 0.000 2.206 309 F HA 0.022 4.549 4.527 0.000 0.000 0.298 309 F C -0.594 175.173 175.800 -0.055 0.000 1.090 309 F CA 0.494 58.445 58.000 -0.081 0.000 1.323 309 F CB -1.396 37.530 39.000 -0.124 0.000 1.028 309 F HN 0.071 nan 8.300 nan 0.000 0.492 310 P HA -0.184 nan 4.420 nan 0.000 0.218 310 P C 1.793 179.092 177.300 -0.000 0.000 1.149 310 P CA 1.419 64.541 63.100 0.036 0.000 0.817 310 P CB -0.122 31.593 31.700 0.025 0.000 0.785 311 M N -1.448 118.142 119.600 -0.017 0.000 2.558 311 M HA 0.183 4.663 4.480 -0.001 0.000 0.255 311 M C 0.453 176.720 176.300 -0.055 0.000 1.113 311 M CA 0.140 55.421 55.300 -0.032 0.000 1.097 311 M CB -0.020 32.563 32.600 -0.029 0.000 1.426 311 M HN -0.253 nan 8.290 nan 0.000 0.488 312 A N 1.526 124.290 122.820 -0.093 0.000 2.440 312 A HA 0.193 4.513 4.320 -0.001 0.000 0.251 312 A C 0.077 177.618 177.584 -0.072 0.000 1.089 312 A CA -0.091 51.874 52.037 -0.120 0.000 0.779 312 A CB -0.002 18.855 19.000 -0.240 0.000 1.022 312 A HN 0.663 nan 8.150 nan 0.000 0.492 313 D N 0.337 120.704 120.400 -0.056 0.000 2.433 313 D HA 0.345 4.985 4.640 -0.001 0.000 0.211 313 D C -0.276 176.004 176.300 -0.032 0.000 1.114 313 D CA -0.034 53.945 54.000 -0.035 0.000 0.837 313 D CB 0.190 40.977 40.800 -0.023 0.000 0.984 313 D HN 0.280 nan 8.370 nan 0.000 0.505 314 L N 0.090 121.286 121.223 -0.045 0.000 2.549 314 L HA 0.546 4.886 4.340 -0.001 0.000 0.259 314 L C -2.374 174.462 176.870 -0.057 0.000 0.934 314 L CA -1.031 53.788 54.840 -0.035 0.000 0.865 314 L CB 2.258 44.309 42.059 -0.014 0.000 1.352 314 L HN -0.012 nan 8.230 nan 0.000 0.410 315 L N 4.840 126.037 121.223 -0.043 0.000 2.349 315 L HA 0.711 5.050 4.340 -0.001 0.000 0.278 315 L C -1.736 175.131 176.870 -0.005 0.000 0.996 315 L CA -0.401 54.412 54.840 -0.045 0.000 0.825 315 L CB 1.565 43.606 42.059 -0.030 0.000 1.243 315 L HN 0.666 nan 8.230 nan 0.000 0.412 316 L N 6.528 127.760 121.223 0.015 0.000 2.307 316 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 316 L C -0.918 175.988 176.870 0.058 0.000 1.023 316 L CA -0.163 54.706 54.840 0.049 0.000 0.810 316 L CB 1.326 43.439 42.059 0.090 0.000 1.231 316 L HN 0.542 nan 8.230 nan 0.000 0.423 317 I N 6.345 126.945 120.570 0.051 0.000 2.418 317 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 317 I C -0.983 175.166 176.117 0.054 0.000 1.008 317 I CA -0.469 60.868 61.300 0.062 0.000 1.104 317 I CB 1.452 39.475 38.000 0.038 0.000 1.264 317 I HN 0.387 nan 8.210 nan 0.000 0.438 318 L N 5.250 126.513 121.223 0.067 0.000 2.385 318 L HA 0.642 4.982 4.340 -0.001 0.000 0.273 318 L C 0.719 177.604 176.870 0.026 0.000 0.990 318 L CA -0.887 53.976 54.840 0.037 0.000 0.821 318 L CB 1.851 43.932 42.059 0.037 0.000 1.279 318 L HN 0.873 nan 8.230 nan 0.000 0.412 319 G N 1.175 109.980 108.800 0.009 0.000 2.314 319 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.292 319 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.292 319 G C -0.022 174.883 174.900 0.009 0.000 1.059 319 G CA 0.755 45.855 45.100 0.001 0.000 0.982 319 G HN 0.818 nan 8.290 nan 0.000 0.505 320 T N -1.985 112.583 114.554 0.024 0.000 2.900 320 T HA 0.663 5.012 4.350 -0.001 0.000 0.303 320 T C 1.355 176.077 174.700 0.037 0.000 1.142 320 T CA 0.731 62.847 62.100 0.027 0.000 1.007 320 T CB 1.323 70.224 68.868 0.054 0.000 1.156 320 T HN 1.038 nan 8.240 nan 0.000 0.490 321 S N 2.935 118.661 115.700 0.044 0.000 2.558 321 S HA 0.144 4.613 4.470 -0.001 0.000 0.217 321 S C 0.909 175.550 174.600 0.069 0.000 0.975 321 S CA -0.188 58.046 58.200 0.058 0.000 0.912 321 S CB -0.499 62.748 63.200 0.078 0.000 0.776 321 S HN 0.816 nan 8.310 nan 0.000 0.526 322 L N 1.235 122.507 121.223 0.083 0.000 3.634 322 L HA -0.138 4.201 4.340 -0.001 0.000 0.423 322 L C 0.702 177.652 176.870 0.132 0.000 1.253 322 L CA 0.515 55.419 54.840 0.108 0.000 0.885 322 L CB -2.151 39.928 42.059 0.032 0.000 1.789 322 L HN 0.427 nan 8.230 nan 0.000 0.904 323 E N -1.505 118.777 120.200 0.136 0.000 2.498 323 E HA 0.304 4.654 4.350 -0.001 0.000 0.203 323 E C 0.440 177.140 176.600 0.167 0.000 1.013 323 E CA 0.195 56.688 56.400 0.155 0.000 0.927 323 E CB 0.924 30.713 29.700 0.149 0.000 1.012 323 E HN 0.294 nan 8.360 nan 0.000 0.482 324 V N 2.246 122.263 119.914 0.172 0.000 2.495 324 V HA 0.243 4.363 4.120 -0.001 0.000 0.298 324 V C 0.219 176.430 176.094 0.196 0.000 1.031 324 V CA -0.697 61.718 62.300 0.192 0.000 0.871 324 V CB 2.369 34.293 31.823 0.169 0.000 0.988 324 V HN -0.066 nan 8.190 nan 0.000 0.432 325 E N 5.029 125.326 120.200 0.161 0.000 2.232 325 E HA 0.436 4.786 4.350 -0.001 0.000 0.264 325 E C -1.820 174.828 176.600 0.080 0.000 0.973 325 E CA -1.784 54.691 56.400 0.126 0.000 0.849 325 E CB 1.592 31.351 29.700 0.098 0.000 1.198 325 E HN 0.447 nan 8.360 nan 0.000 0.407 326 P HA 0.032 nan 4.420 nan 0.000 0.249 326 P C 1.206 178.559 177.300 0.088 0.000 1.229 326 P CA 0.224 63.348 63.100 0.039 0.000 0.788 326 P CB 0.021 31.737 31.700 0.027 0.000 1.072 327 F N 2.366 122.287 119.950 -0.049 0.000 2.091 327 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 327 F C 2.333 178.121 175.800 -0.020 0.000 1.103 327 F CA 1.968 59.970 58.000 0.004 0.000 1.228 327 F CB -0.514 38.447 39.000 -0.064 0.000 0.984 327 F HN -0.011 nan 8.300 nan 0.000 0.477 328 A N -0.293 122.665 122.820 0.230 0.000 1.908 328 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 328 A C 2.251 179.814 177.584 -0.036 0.000 1.181 328 A CA 2.158 54.273 52.037 0.130 0.000 0.627 328 A CB -1.428 17.663 19.000 0.152 0.000 0.818 328 A HN 0.526 nan 8.150 nan 0.000 0.445 329 S N -0.304 115.367 115.700 -0.049 0.000 2.555 329 S HA 0.071 4.541 4.470 -0.001 0.000 0.230 329 S C 1.633 176.090 174.600 -0.238 0.000 0.978 329 S CA 0.805 58.952 58.200 -0.088 0.000 0.934 329 S CB -0.655 62.522 63.200 -0.038 0.000 0.766 329 S HN 0.463 nan 8.310 nan 0.000 0.533 330 L N 2.134 123.109 121.223 -0.413 0.000 2.187 330 L HA -0.117 4.223 4.340 -0.001 0.000 0.213 330 L C 3.101 179.695 176.870 -0.461 0.000 1.100 330 L CA 1.606 55.995 54.840 -0.753 0.000 0.765 330 L CB -1.415 39.945 42.059 -1.166 0.000 0.904 330 L HN 0.633 nan 8.230 nan 0.000 0.437 331 T N -3.573 110.843 114.554 -0.230 0.000 2.849 331 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 331 T C 1.536 176.200 174.700 -0.061 0.000 1.066 331 T CA 1.016 63.065 62.100 -0.085 0.000 1.130 331 T CB -0.197 68.622 68.868 -0.082 0.000 0.864 331 T HN 0.244 nan 8.240 nan 0.000 0.481 332 E N 1.312 121.454 120.200 -0.097 0.000 2.481 332 E HA 0.291 4.640 4.350 -0.001 0.000 0.195 332 E C 1.951 178.518 176.600 -0.056 0.000 1.047 332 E CA 0.704 57.068 56.400 -0.060 0.000 0.867 332 E CB -0.304 29.369 29.700 -0.044 0.000 0.858 332 E HN 0.769 nan 8.360 nan 0.000 0.513 333 A N 0.877 123.645 122.820 -0.087 0.000 2.308 333 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 333 A C 1.129 178.774 177.584 0.101 0.000 1.216 333 A CA -0.105 51.901 52.037 -0.051 0.000 0.864 333 A CB -0.139 18.726 19.000 -0.224 0.000 0.902 333 A HN 0.076 nan 8.150 nan 0.000 0.499 334 V N -2.537 117.456 119.914 0.132 0.000 2.904 334 V HA 0.483 4.602 4.120 -0.001 0.000 0.305 334 V C 0.220 176.336 176.094 0.037 0.000 1.067 334 V CA -1.317 61.044 62.300 0.101 0.000 1.044 334 V CB 0.474 32.335 31.823 0.063 0.000 1.050 334 V HN 0.396 nan 8.190 nan 0.000 0.475 335 R N 1.961 122.473 120.500 0.020 0.000 2.679 335 R HA 0.170 4.510 4.340 -0.001 0.000 0.268 335 R C 1.777 178.075 176.300 -0.003 0.000 1.044 335 R CA 0.538 56.641 56.100 0.005 0.000 1.105 335 R CB 0.656 30.956 30.300 0.000 0.000 0.989 335 R HN 1.055 nan 8.270 nan 0.000 0.447 336 S N 0.003 115.699 115.700 -0.008 0.000 2.469 336 S HA -0.176 4.294 4.470 -0.001 0.000 0.238 336 S C 1.593 176.187 174.600 -0.011 0.000 0.998 336 S CA 1.301 59.494 58.200 -0.012 0.000 0.957 336 S CB -0.153 63.037 63.200 -0.015 0.000 0.764 336 S HN 0.708 nan 8.310 nan 0.000 0.514 337 S N 0.343 116.037 115.700 -0.009 0.000 2.558 337 S HA 0.241 4.710 4.470 -0.001 0.000 0.217 337 S C 0.451 175.045 174.600 -0.011 0.000 0.975 337 S CA -0.376 57.818 58.200 -0.010 0.000 0.912 337 S CB -0.455 62.740 63.200 -0.009 0.000 0.776 337 S HN 0.279 nan 8.310 nan 0.000 0.526 338 V N 4.530 124.438 119.914 -0.011 0.000 2.470 338 V HA 0.270 4.389 4.120 -0.001 0.000 0.276 338 V C -2.234 173.852 176.094 -0.014 0.000 1.040 338 V CA -1.686 60.605 62.300 -0.014 0.000 1.008 338 V CB 0.366 32.180 31.823 -0.016 0.000 0.990 338 V HN 0.260 nan 8.190 nan 0.000 0.477 339 P HA 0.282 nan 4.420 nan 0.000 0.271 339 P C -0.675 176.617 177.300 -0.014 0.000 1.218 339 P CA -0.168 62.924 63.100 -0.014 0.000 0.780 339 P CB 0.472 32.164 31.700 -0.014 0.000 0.901 340 R N 2.064 122.555 120.500 -0.014 0.000 2.439 340 R HA 0.563 4.902 4.340 -0.001 0.000 0.310 340 R C -1.011 175.280 176.300 -0.013 0.000 0.955 340 R CA -1.011 55.081 56.100 -0.013 0.000 0.853 340 R CB 1.244 31.535 30.300 -0.016 0.000 1.171 340 R HN 0.328 nan 8.270 nan 0.000 0.449 341 L N 4.481 125.700 121.223 -0.007 0.000 2.298 341 L HA 0.428 4.767 4.340 -0.001 0.000 0.284 341 L C -1.409 175.460 176.870 -0.002 0.000 1.013 341 L CA -0.868 53.968 54.840 -0.007 0.000 0.824 341 L CB 1.389 43.447 42.059 -0.002 0.000 1.221 341 L HN 0.553 nan 8.230 nan 0.000 0.418 342 L N 6.742 127.958 121.223 -0.012 0.000 2.282 342 L HA 0.622 4.962 4.340 -0.001 0.000 0.288 342 L C -0.978 175.884 176.870 -0.013 0.000 1.033 342 L CA 0.045 54.879 54.840 -0.010 0.000 0.807 342 L CB 0.966 43.012 42.059 -0.022 0.000 1.209 342 L HN 0.578 nan 8.230 nan 0.000 0.423 343 I N 5.377 125.941 120.570 -0.010 0.000 2.420 343 I HA 0.484 4.654 4.170 -0.001 0.000 0.282 343 I C -0.640 175.468 176.117 -0.015 0.000 1.019 343 I CA -0.451 60.837 61.300 -0.021 0.000 1.130 343 I CB 1.332 39.308 38.000 -0.039 0.000 1.262 343 I HN 0.665 nan 8.210 nan 0.000 0.454 344 N N 3.174 121.867 118.700 -0.012 0.000 2.961 344 N HA 0.312 5.051 4.740 -0.001 0.000 0.245 344 N C 0.344 175.852 175.510 -0.002 0.000 1.404 344 N CA -0.636 52.410 53.050 -0.006 0.000 0.880 344 N CB 1.692 40.178 38.487 -0.002 0.000 1.461 344 N HN 0.346 nan 8.380 nan 0.000 0.510 345 R N 0.283 120.785 120.500 0.003 0.000 2.081 345 R HA 0.116 4.456 4.340 -0.001 0.000 0.235 345 R C -0.540 175.766 176.300 0.009 0.000 1.131 345 R CA 1.925 58.030 56.100 0.008 0.000 0.960 345 R CB -0.206 30.102 30.300 0.013 0.000 0.856 345 R HN 0.692 nan 8.270 nan 0.000 0.436 346 D N -1.387 119.018 120.400 0.009 0.000 2.531 346 D HA 0.176 4.815 4.640 -0.001 0.000 0.244 346 D C -0.706 175.594 176.300 0.001 0.000 1.090 346 D CA -0.777 53.228 54.000 0.008 0.000 0.989 346 D CB 1.353 42.162 40.800 0.015 0.000 1.433 346 D HN -0.036 nan 8.370 nan 0.000 0.492 347 L N 1.215 122.437 121.223 -0.002 0.000 2.455 347 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 347 L C -0.079 176.776 176.870 -0.025 0.000 1.174 347 L CA 0.095 54.924 54.840 -0.018 0.000 0.869 347 L CB 0.589 42.641 42.059 -0.011 0.000 1.130 347 L HN 0.234 nan 8.230 nan 0.000 0.474 348 V N 0.996 120.869 119.914 -0.069 0.000 3.159 348 V HA 0.978 5.097 4.120 -0.001 0.000 0.308 348 V C 0.198 176.133 176.094 -0.265 0.000 1.190 348 V CA -0.082 62.162 62.300 -0.093 0.000 1.037 348 V CB 0.953 32.755 31.823 -0.036 0.000 1.060 348 V HN 1.028 nan 8.190 nan 0.000 0.437 349 G N 2.353 110.911 108.800 -0.402 0.000 2.601 349 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.261 349 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.261 349 G C -1.380 172.603 174.900 -1.529 0.000 1.289 349 G CA 0.317 44.955 45.100 -0.770 0.000 0.920 349 G HN 0.878 nan 8.290 nan 0.000 0.571 350 P HA -0.091 nan 4.420 nan 0.000 0.219 350 P C 2.202 179.123 177.300 -0.631 0.000 1.145 350 P CA 1.382 64.001 63.100 -0.801 0.000 0.813 350 P CB -0.022 31.542 31.700 -0.228 0.000 0.771 351 L N -0.846 120.079 121.223 -0.498 0.000 2.027 351 L HA -0.093 4.247 4.340 -0.001 0.000 0.206 351 L C 2.426 179.125 176.870 -0.285 0.000 1.074 351 L CA 2.019 56.683 54.840 -0.294 0.000 0.745 351 L CB -1.406 40.540 42.059 -0.188 0.000 0.898 351 L HN -0.101 nan 8.230 nan 0.000 0.433 352 A N -1.315 121.275 122.820 -0.383 0.000 2.119 352 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 352 A C 1.591 179.162 177.584 -0.021 0.000 1.153 352 A CA 1.313 53.251 52.037 -0.165 0.000 0.692 352 A CB -0.748 18.205 19.000 -0.077 0.000 0.799 352 A HN 0.724 nan 8.150 nan 0.000 0.458 353 W N -3.705 117.577 121.300 -0.030 0.000 2.555 353 W HA 0.437 5.098 4.660 0.001 0.000 0.324 353 W C 0.059 176.563 176.519 -0.024 0.000 0.973 353 W CA -0.271 57.035 57.345 -0.064 0.000 1.481 353 W CB -0.255 29.120 29.460 -0.143 0.000 1.064 353 W HN 0.274 nan 8.180 nan 0.000 0.543 354 H N 2.836 121.867 119.070 -0.065 0.000 2.336 354 H HA 0.274 4.830 4.556 -0.001 0.000 0.230 354 H C -2.279 173.014 175.328 -0.058 0.000 1.426 354 H CA -2.103 53.951 56.048 0.011 0.000 1.359 354 H CB 0.855 30.623 29.762 0.010 0.000 1.555 354 H HN -0.288 nan 8.280 nan 0.000 0.512 355 P HA 0.126 nan 4.420 nan 0.000 0.275 355 P C -0.247 177.065 177.300 0.020 0.000 1.228 355 P CA -0.162 62.953 63.100 0.025 0.000 0.786 355 P CB 1.687 33.406 31.700 0.031 0.000 0.927 356 R N 0.482 120.982 120.500 -0.001 0.000 2.892 356 R HA 0.328 4.668 4.340 -0.001 0.000 0.265 356 R C 1.603 177.899 176.300 -0.006 0.000 1.025 356 R CA -0.590 55.506 56.100 -0.006 0.000 0.982 356 R CB 1.221 31.513 30.300 -0.014 0.000 1.185 356 R HN 0.481 nan 8.270 nan 0.000 0.484 357 S N 0.519 116.216 115.700 -0.006 0.000 2.402 357 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 357 S C 1.146 175.741 174.600 -0.008 0.000 1.021 357 S CA 0.735 58.932 58.200 -0.005 0.000 0.974 357 S CB -0.057 63.140 63.200 -0.005 0.000 0.800 357 S HN 0.520 nan 8.310 nan 0.000 0.484 358 R N 1.584 122.077 120.500 -0.010 0.000 2.480 358 R HA 0.305 4.644 4.340 -0.001 0.000 0.277 358 R C -0.976 175.316 176.300 -0.014 0.000 1.008 358 R CA -0.185 55.908 56.100 -0.012 0.000 1.090 358 R CB -0.078 30.215 30.300 -0.012 0.000 1.234 358 R HN 0.401 nan 8.270 nan 0.000 0.549 359 D N 0.841 121.232 120.400 -0.015 0.000 2.304 359 D HA 0.217 4.856 4.640 -0.001 0.000 0.247 359 D C -0.246 176.043 176.300 -0.019 0.000 1.089 359 D CA -0.071 53.918 54.000 -0.019 0.000 0.910 359 D CB 2.036 42.821 40.800 -0.025 0.000 1.199 359 D HN -0.218 nan 8.370 nan 0.000 0.426 360 V N 0.663 120.565 119.914 -0.020 0.000 2.638 360 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 360 V C -0.322 175.759 176.094 -0.022 0.000 1.052 360 V CA -0.999 61.289 62.300 -0.020 0.000 0.885 360 V CB 1.825 33.635 31.823 -0.021 0.000 0.999 360 V HN 0.680 nan 8.190 nan 0.000 0.424 361 A N 3.447 126.254 122.820 -0.021 0.000 2.303 361 A HA 0.812 5.132 4.320 -0.001 0.000 0.320 361 A C -0.569 177.003 177.584 -0.020 0.000 1.192 361 A CA -0.599 51.426 52.037 -0.021 0.000 0.821 361 A CB 1.453 20.442 19.000 -0.019 0.000 1.188 361 A HN 0.841 nan 8.150 nan 0.000 0.492 362 Q N 3.015 122.802 119.800 -0.022 0.000 2.456 362 Q HA 0.577 4.917 4.340 -0.001 0.000 0.252 362 Q C -1.649 174.342 176.000 -0.015 0.000 1.042 362 Q CA 0.004 55.793 55.803 -0.022 0.000 0.766 362 Q CB 0.306 29.024 28.738 -0.034 0.000 1.196 362 Q HN 0.674 nan 8.270 nan 0.000 0.504 363 L N 2.852 124.070 121.223 -0.008 0.000 2.334 363 L HA 0.957 5.297 4.340 -0.001 0.000 0.277 363 L C 0.684 177.559 176.870 0.009 0.000 1.075 363 L CA -0.161 54.678 54.840 -0.001 0.000 0.804 363 L CB 1.347 43.407 42.059 0.001 0.000 1.174 363 L HN 0.838 nan 8.230 nan 0.000 0.438 364 G N 1.649 110.457 108.800 0.014 0.000 2.359 364 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.303 364 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.303 364 G C -1.569 173.344 174.900 0.022 0.000 1.293 364 G CA -0.937 44.183 45.100 0.032 0.000 0.964 364 G HN 0.660 nan 8.290 nan 0.000 0.531 365 D N -0.996 119.425 120.400 0.036 0.000 2.506 365 D HA 0.200 4.839 4.640 -0.001 0.000 0.234 365 D C 1.566 177.827 176.300 -0.065 0.000 1.143 365 D CA 0.858 54.828 54.000 -0.049 0.000 0.871 365 D CB 1.586 42.278 40.800 -0.180 0.000 1.190 365 D HN 0.910 nan 8.370 nan 0.000 0.459 366 V N 4.002 123.865 119.914 -0.084 0.000 2.358 366 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 366 V C 1.947 177.980 176.094 -0.102 0.000 1.047 366 V CA 1.827 64.081 62.300 -0.077 0.000 1.035 366 V CB -0.118 31.666 31.823 -0.065 0.000 0.658 366 V HN 0.633 nan 8.190 nan 0.000 0.452 367 V N 0.149 119.978 119.914 -0.143 0.000 2.427 367 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 367 V C 2.459 178.513 176.094 -0.067 0.000 1.051 367 V CA 2.148 64.372 62.300 -0.126 0.000 1.048 367 V CB -1.064 30.677 31.823 -0.136 0.000 0.666 367 V HN 0.658 nan 8.190 nan 0.000 0.456 368 H N 0.745 119.789 119.070 -0.043 0.000 2.357 368 H HA -0.033 4.523 4.556 -0.001 0.000 0.301 368 H C 2.453 177.736 175.328 -0.075 0.000 1.082 368 H CA 1.457 57.476 56.048 -0.047 0.000 1.342 368 H CB -0.917 28.827 29.762 -0.030 0.000 1.389 368 H HN 0.445 nan 8.280 nan 0.000 0.511 369 G N 0.317 109.137 108.800 0.034 0.000 2.418 369 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 369 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 369 G C 1.955 176.772 174.900 -0.138 0.000 1.158 369 G CA 1.117 46.189 45.100 -0.047 0.000 0.771 369 G HN 0.311 nan 8.290 nan 0.000 0.545 370 V N 0.555 120.350 119.914 -0.198 0.000 2.358 370 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 370 V C 2.665 178.570 176.094 -0.316 0.000 1.047 370 V CA 2.147 64.199 62.300 -0.413 0.000 1.035 370 V CB -0.411 31.143 31.823 -0.448 0.000 0.658 370 V HN 0.458 nan 8.190 nan 0.000 0.452 371 E N -0.142 119.978 120.200 -0.134 0.000 2.110 371 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 371 E C 2.407 178.964 176.600 -0.072 0.000 0.988 371 E CA 1.534 57.902 56.400 -0.054 0.000 0.804 371 E CB -0.229 29.493 29.700 0.036 0.000 0.745 371 E HN 0.562 nan 8.360 nan 0.000 0.458 372 S N 0.464 116.116 115.700 -0.081 0.000 2.368 372 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 372 S C 1.987 176.512 174.600 -0.124 0.000 1.029 372 S CA 0.702 58.852 58.200 -0.084 0.000 0.988 372 S CB -0.100 63.060 63.200 -0.066 0.000 0.838 372 S HN 0.198 nan 8.310 nan 0.000 0.462 373 L N 1.729 122.842 121.223 -0.183 0.000 2.027 373 L HA 0.067 4.406 4.340 -0.001 0.000 0.206 373 L C 2.406 179.116 176.870 -0.267 0.000 1.074 373 L CA 1.630 56.332 54.840 -0.229 0.000 0.745 373 L CB -0.910 40.980 42.059 -0.281 0.000 0.898 373 L HN 0.226 nan 8.230 nan 0.000 0.433 374 V N -0.105 119.662 119.914 -0.244 0.000 2.332 374 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 374 V C 2.679 178.707 176.094 -0.110 0.000 1.055 374 V CA 1.979 64.198 62.300 -0.135 0.000 1.038 374 V CB -0.573 31.286 31.823 0.060 0.000 0.651 374 V HN 0.588 nan 8.190 nan 0.000 0.450 375 E N 0.306 120.460 120.200 -0.077 0.000 2.072 375 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 375 E C 1.989 178.540 176.600 -0.080 0.000 0.985 375 E CA 1.397 57.771 56.400 -0.044 0.000 0.801 375 E CB -0.416 29.267 29.700 -0.028 0.000 0.750 375 E HN 0.570 nan 8.360 nan 0.000 0.452 376 L N 0.080 121.232 121.223 -0.118 0.000 2.191 376 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 376 L C 2.272 179.042 176.870 -0.167 0.000 1.103 376 L CA 0.656 55.424 54.840 -0.120 0.000 0.769 376 L CB -0.268 41.721 42.059 -0.117 0.000 0.908 376 L HN 0.213 nan 8.230 nan 0.000 0.438 377 L N -0.759 120.281 121.223 -0.304 0.000 2.313 377 L HA 0.062 4.401 4.340 -0.001 0.000 0.214 377 L C 1.555 178.266 176.870 -0.265 0.000 1.119 377 L CA 0.775 55.322 54.840 -0.489 0.000 0.809 377 L CB -0.353 40.929 42.059 -1.296 0.000 0.933 377 L HN 0.488 nan 8.230 nan 0.000 0.449 378 G N -1.873 106.872 108.800 -0.091 0.000 2.144 378 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 378 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 378 G C 0.036 175.146 174.900 0.349 0.000 0.988 378 G CA -0.154 45.023 45.100 0.128 0.000 0.659 378 G HN 0.286 nan 8.290 nan 0.000 0.522 379 W N 0.840 122.174 121.300 0.056 0.000 3.123 379 W HA 0.397 5.058 4.660 0.002 0.000 0.383 379 W C 1.649 178.208 176.519 0.067 0.000 1.102 379 W CA 0.237 57.623 57.345 0.068 0.000 1.865 379 W CB -0.983 28.541 29.460 0.106 0.000 1.111 379 W HN 0.168 nan 8.180 nan 0.000 0.621 380 T N 0.490 115.194 114.554 0.251 0.000 2.684 380 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 380 T C 1.671 176.453 174.700 0.137 0.000 1.036 380 T CA 1.745 63.947 62.100 0.171 0.000 1.148 380 T CB 0.158 69.088 68.868 0.104 0.000 0.863 380 T HN -0.036 nan 8.240 nan 0.000 0.436 381 E N 0.957 121.223 120.200 0.110 0.000 2.072 381 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 381 E C 2.179 178.819 176.600 0.066 0.000 0.985 381 E CA 0.943 57.387 56.400 0.074 0.000 0.801 381 E CB -0.401 29.332 29.700 0.056 0.000 0.750 381 E HN 0.644 nan 8.360 nan 0.000 0.452 382 E N 0.500 120.744 120.200 0.073 0.000 2.085 382 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 382 E C 2.133 178.765 176.600 0.053 0.000 0.994 382 E CA 1.252 57.674 56.400 0.036 0.000 0.801 382 E CB -0.105 29.593 29.700 -0.003 0.000 0.743 382 E HN 0.155 nan 8.360 nan 0.000 0.453 383 M N 0.161 119.836 119.600 0.125 0.000 2.086 383 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 383 M C 2.200 178.557 176.300 0.095 0.000 1.067 383 M CA 1.565 56.957 55.300 0.154 0.000 1.116 383 M CB -0.037 32.718 32.600 0.257 0.000 1.348 383 M HN 0.046 nan 8.290 nan 0.000 0.407 384 R N -0.010 120.538 120.500 0.081 0.000 2.073 384 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 384 R C 1.887 178.191 176.300 0.006 0.000 1.134 384 R CA 2.056 58.183 56.100 0.045 0.000 0.952 384 R CB -0.795 29.533 30.300 0.047 0.000 0.850 384 R HN 0.521 nan 8.270 nan 0.000 0.433 385 D N 0.713 121.117 120.400 0.006 0.000 2.117 385 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 385 D C 1.866 178.137 176.300 -0.048 0.000 0.987 385 D CA 0.687 54.676 54.000 -0.017 0.000 0.829 385 D CB 0.040 40.834 40.800 -0.011 0.000 0.961 385 D HN 0.041 nan 8.370 nan 0.000 0.460 386 L N -0.037 121.158 121.223 -0.046 0.000 2.017 386 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 386 L C 2.205 178.935 176.870 -0.234 0.000 1.073 386 L CA 1.437 56.223 54.840 -0.090 0.000 0.745 386 L CB -0.603 41.441 42.059 -0.025 0.000 0.894 386 L HN 0.051 nan 8.230 nan 0.000 0.432 387 V N -0.380 119.396 119.914 -0.230 0.000 2.295 387 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 387 V C 2.594 178.519 176.094 -0.281 0.000 1.049 387 V CA 2.016 64.076 62.300 -0.401 0.000 1.024 387 V CB -0.745 30.987 31.823 -0.152 0.000 0.648 387 V HN 0.553 nan 8.190 nan 0.000 0.447 388 Q N 0.036 119.752 119.800 -0.139 0.000 2.029 388 Q HA -0.314 4.026 4.340 -0.001 0.000 0.209 388 Q C 2.487 178.427 176.000 -0.101 0.000 0.999 388 Q CA 2.639 58.389 55.803 -0.089 0.000 0.857 388 Q CB -0.361 28.348 28.738 -0.050 0.000 0.926 388 Q HN 0.753 nan 8.270 nan 0.000 0.415 389 R N 0.267 120.703 120.500 -0.107 0.000 2.075 389 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 389 R C 1.820 178.064 176.300 -0.094 0.000 1.126 389 R CA 1.425 57.477 56.100 -0.080 0.000 0.963 389 R CB -0.234 30.030 30.300 -0.059 0.000 0.858 389 R HN 0.122 nan 8.270 nan 0.000 0.435 390 E N 0.928 121.022 120.200 -0.177 0.000 2.047 390 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 390 E C 2.187 178.740 176.600 -0.078 0.000 0.987 390 E CA 2.154 58.463 56.400 -0.151 0.000 0.799 390 E CB -0.385 29.136 29.700 -0.299 0.000 0.752 390 E HN 0.665 nan 8.360 nan 0.000 0.449 391 T N -2.057 112.416 114.554 -0.134 0.000 3.035 391 T HA 0.022 4.372 4.350 -0.001 0.000 0.268 391 T C 1.904 176.606 174.700 0.003 0.000 1.109 391 T CA 1.030 63.127 62.100 -0.005 0.000 1.119 391 T CB -0.223 68.653 68.868 0.015 0.000 0.900 391 T HN 0.156 nan 8.240 nan 0.000 0.503 392 G N 1.914 110.701 108.800 -0.021 0.000 2.623 392 G HA2 0.063 4.023 3.960 -0.001 0.000 0.214 392 G HA3 0.063 4.023 3.960 -0.001 0.000 0.214 392 G C 0.549 175.449 174.900 0.001 0.000 1.138 392 G CA -0.287 44.808 45.100 -0.008 0.000 0.794 392 G HN 0.750 nan 8.290 nan 0.000 0.535 393 K N 0.367 120.769 120.400 0.003 0.000 2.258 393 K HA 0.612 4.931 4.320 -0.001 0.000 0.284 393 K C -0.522 176.091 176.600 0.021 0.000 1.051 393 K CA -0.578 55.715 56.287 0.011 0.000 0.923 393 K CB 1.235 33.742 32.500 0.011 0.000 1.046 393 K HN 0.289 nan 8.250 nan 0.000 0.474 394 L N 0.000 121.233 121.223 0.017 0.000 2.949 394 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 394 L CA 0.000 54.852 54.840 0.019 0.000 0.813 394 L CB 0.000 42.073 42.059 0.023 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502