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 1fq9_1_C DATA FIRST_RESID 149 DATA SEQUENCE MPVAPYWTSP EKMEKKLHAV PAAKTVKFKc PSSGTPQPTL RWLKNGKEFK DATA SEQUENCE PDHRIGGYKV RYATWSIIMD SVVPSDKGNY TcIVENEYGS INHTYQLDVV DATA SEQUENCE ERSPHRPILQ AGLPANKTVA LGSNVEFMcK VYSDPQPHIQ WLKHIEVNGS DATA SEQUENCE KIGPDNLPYV QILKTAGVNT TDKEMEVLHL RNVSFEDAGE YTcLAGNSIG DATA SEQUENCE LSHHSAWLTV L 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 149 M HA 0.000 nan 4.480 nan 0.000 0.227 149 M C 0.000 176.192 176.300 -0.180 0.000 1.140 149 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 149 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 150 P HA 0.371 nan 4.420 nan 0.000 0.265 150 P C -1.206 175.825 177.300 -0.448 0.000 1.187 150 P CA -0.244 62.483 63.100 -0.621 0.000 0.766 150 P CB 0.671 31.719 31.700 -1.087 0.000 0.820 151 V N 1.349 121.024 119.914 -0.400 0.000 2.817 151 V HA 0.536 4.656 4.120 0.000 0.000 0.303 151 V C -0.062 175.981 176.094 -0.085 0.000 1.151 151 V CA -1.106 61.069 62.300 -0.209 0.000 0.929 151 V CB 1.767 33.504 31.823 -0.143 0.000 1.030 151 V HN 0.712 nan 8.190 nan 0.000 0.427 152 A N 6.494 129.291 122.820 -0.038 0.000 2.407 152 A HA 0.716 5.036 4.320 0.000 0.000 0.248 152 A C -2.152 175.469 177.584 0.061 0.000 1.082 152 A CA -1.199 50.864 52.037 0.043 0.000 0.785 152 A CB -0.003 19.007 19.000 0.016 0.000 1.020 152 A HN 0.635 nan 8.150 nan 0.000 0.489 153 P HA 0.182 nan 4.420 nan 0.000 0.265 153 P C -1.314 175.898 177.300 -0.145 0.000 1.193 153 P CA 0.857 63.917 63.100 -0.067 0.000 0.765 153 P CB 0.090 31.687 31.700 -0.172 0.000 0.823 154 Y N -0.822 119.222 120.300 -0.427 0.000 2.562 154 Y HA 0.555 5.105 4.550 0.000 0.000 0.345 154 Y C -1.092 174.556 175.900 -0.420 0.000 1.045 154 Y CA -2.256 55.550 58.100 -0.490 0.000 1.028 154 Y CB 0.403 38.711 38.460 -0.253 0.000 1.297 154 Y HN 0.314 nan 8.280 nan 0.000 0.463 155 W N 2.591 123.788 121.300 -0.170 0.000 2.381 155 W HA 0.328 4.988 4.660 0.000 0.000 0.321 155 W C 1.050 177.419 176.519 -0.251 0.000 1.407 155 W CA 0.278 57.475 57.345 -0.248 0.000 1.274 155 W CB 1.330 30.714 29.460 -0.125 0.000 1.310 155 W HN 0.867 nan 8.180 nan 0.000 0.551 156 T N -1.739 112.768 114.554 -0.078 0.000 3.009 156 T HA 0.013 4.363 4.350 0.000 0.000 0.258 156 T C 0.758 175.470 174.700 0.021 0.000 1.063 156 T CA 0.323 62.370 62.100 -0.089 0.000 1.139 156 T CB 0.003 68.772 68.868 -0.166 0.000 0.890 156 T HN 0.201 nan 8.240 nan 0.000 0.471 157 S N 3.062 118.774 115.700 0.020 0.000 2.060 157 S HA 0.351 4.821 4.470 0.000 0.000 0.156 157 S C -1.902 172.680 174.600 -0.030 0.000 1.690 157 S CA -1.077 57.130 58.200 0.011 0.000 1.238 157 S CB 1.649 64.854 63.200 0.010 0.000 1.150 157 S HN 0.352 nan 8.310 nan 0.000 0.437 158 P HA -0.170 nan 4.420 nan 0.000 0.218 158 P C 1.189 178.425 177.300 -0.106 0.000 1.149 158 P CA 1.024 64.073 63.100 -0.085 0.000 0.817 158 P CB 0.451 32.167 31.700 0.026 0.000 0.785 159 E N 1.316 121.492 120.200 -0.041 0.000 2.110 159 E HA -0.161 4.189 4.350 0.000 0.000 0.193 159 E C 1.541 178.125 176.600 -0.027 0.000 0.988 159 E CA 0.980 57.365 56.400 -0.025 0.000 0.804 159 E CB -0.183 29.517 29.700 -0.001 0.000 0.745 159 E HN 0.344 nan 8.360 nan 0.000 0.458 160 K N -0.231 120.152 120.400 -0.028 0.000 2.790 160 K HA 0.049 4.369 4.320 0.000 0.000 0.229 160 K C 0.785 177.384 176.600 -0.002 0.000 1.040 160 K CA 0.259 56.543 56.287 -0.004 0.000 1.211 160 K CB 0.194 32.698 32.500 0.007 0.000 1.002 160 K HN 0.141 nan 8.250 nan 0.000 0.479 161 M N -0.626 118.938 119.600 -0.061 0.000 2.268 161 M HA 0.105 4.585 4.480 0.000 0.000 0.355 161 M C 0.859 177.141 176.300 -0.030 0.000 0.938 161 M CA -0.064 55.172 55.300 -0.107 0.000 1.025 161 M CB 0.837 33.061 32.600 -0.626 0.000 1.773 161 M HN 0.113 nan 8.290 nan 0.000 0.613 162 E N 2.543 122.751 120.200 0.014 0.000 2.051 162 E HA -0.103 4.247 4.350 0.000 0.000 0.192 162 E C 0.888 177.550 176.600 0.105 0.000 0.991 162 E CA 1.297 57.724 56.400 0.046 0.000 0.799 162 E CB 0.163 29.877 29.700 0.022 0.000 0.748 162 E HN 0.229 nan 8.360 nan 0.000 0.449 163 K N 1.039 121.509 120.400 0.115 0.000 2.166 163 K HA 0.004 4.324 4.320 0.000 0.000 0.273 163 K C 0.344 177.040 176.600 0.160 0.000 1.095 163 K CA 0.079 56.393 56.287 0.045 0.000 0.985 163 K CB 0.187 32.642 32.500 -0.076 0.000 1.172 163 K HN -0.043 nan 8.250 nan 0.000 0.401 164 K N 2.449 122.949 120.400 0.167 0.000 2.305 164 K HA -0.038 4.282 4.320 0.000 0.000 0.199 164 K C 0.365 177.079 176.600 0.192 0.000 1.047 164 K CA 0.332 56.777 56.287 0.265 0.000 0.976 164 K CB 0.051 32.606 32.500 0.092 0.000 0.765 164 K HN 0.382 nan 8.250 nan 0.000 0.474 165 L N 1.756 122.980 121.223 0.002 0.000 2.280 165 L HA 0.206 4.546 4.340 0.000 0.000 0.287 165 L C -1.117 175.665 176.870 -0.146 0.000 1.023 165 L CA -0.286 54.559 54.840 0.007 0.000 0.819 165 L CB 0.803 42.866 42.059 0.006 0.000 1.212 165 L HN 0.056 nan 8.230 nan 0.000 0.420 166 H N 5.529 124.705 119.070 0.178 0.000 2.673 166 H HA 0.591 5.147 4.556 0.000 0.000 0.293 166 H C -0.638 174.744 175.328 0.091 0.000 1.065 166 H CA -0.460 55.669 56.048 0.136 0.000 1.236 166 H CB 1.417 31.296 29.762 0.195 0.000 1.389 166 H HN 0.777 nan 8.280 nan 0.000 0.481 167 A N 3.799 126.684 122.820 0.108 0.000 2.288 167 A HA 0.614 4.934 4.320 0.000 0.000 0.320 167 A C 0.118 177.737 177.584 0.057 0.000 1.217 167 A CA -0.584 51.499 52.037 0.077 0.000 0.840 167 A CB 0.598 19.626 19.000 0.046 0.000 1.179 167 A HN 0.482 nan 8.150 nan 0.000 0.504 168 V N -0.215 119.728 119.914 0.048 0.000 3.147 168 V HA 0.834 4.954 4.120 0.000 0.000 0.306 168 V C -3.090 173.017 176.094 0.020 0.000 1.209 168 V CA -2.262 60.052 62.300 0.023 0.000 1.023 168 V CB 2.075 33.899 31.823 0.003 0.000 1.059 168 V HN 0.699 nan 8.190 nan 0.000 0.435 169 P HA 0.442 nan 4.420 nan 0.000 0.279 169 P C -0.097 177.210 177.300 0.011 0.000 1.252 169 P CA 0.024 63.134 63.100 0.016 0.000 0.811 169 P CB 1.291 33.000 31.700 0.014 0.000 1.035 170 A N 1.439 124.270 122.820 0.018 0.000 2.492 170 A HA 0.348 4.668 4.320 0.000 0.000 0.236 170 A C 1.405 178.992 177.584 0.005 0.000 1.078 170 A CA 1.040 53.086 52.037 0.015 0.000 0.773 170 A CB -1.324 17.689 19.000 0.022 0.000 1.023 170 A HN 0.866 nan 8.150 nan 0.000 0.504 171 A N -0.268 122.552 122.820 0.000 0.000 4.152 171 A HA -0.227 4.093 4.320 0.000 0.000 0.256 171 A C 0.945 178.514 177.584 -0.025 0.000 0.844 171 A CA 1.961 53.993 52.037 -0.008 0.000 1.324 171 A CB -2.277 16.722 19.000 -0.003 0.000 1.032 171 A HN 1.231 nan 8.150 nan 0.000 0.773 172 K N 1.404 121.786 120.400 -0.030 0.000 2.485 172 K HA 0.289 4.609 4.320 0.000 0.000 0.277 172 K C -0.001 176.551 176.600 -0.080 0.000 0.990 172 K CA 0.923 57.180 56.287 -0.050 0.000 0.994 172 K CB 0.168 32.639 32.500 -0.048 0.000 0.906 172 K HN 0.412 nan 8.250 nan 0.000 0.488 173 T N 2.968 117.464 114.554 -0.097 0.000 2.851 173 T HA 0.226 4.576 4.350 0.000 0.000 0.298 173 T C -0.627 173.946 174.700 -0.211 0.000 0.977 173 T CA -0.587 61.432 62.100 -0.135 0.000 1.126 173 T CB 0.861 69.656 68.868 -0.122 0.000 0.916 173 T HN 0.264 nan 8.240 nan 0.000 0.529 174 V N 4.148 123.883 119.914 -0.299 0.000 2.555 174 V HA 0.602 4.722 4.120 0.000 0.000 0.302 174 V C -0.080 175.618 176.094 -0.660 0.000 1.038 174 V CA -0.840 61.147 62.300 -0.522 0.000 0.887 174 V CB 1.942 33.393 31.823 -0.620 0.000 0.991 174 V HN 0.769 nan 8.190 nan 0.000 0.434 175 K N 3.794 123.703 120.400 -0.818 0.000 2.507 175 K HA 0.621 4.941 4.320 0.000 0.000 0.251 175 K C -2.119 173.926 176.600 -0.925 0.000 0.943 175 K CA -0.461 55.403 56.287 -0.705 0.000 0.794 175 K CB 1.484 33.750 32.500 -0.391 0.000 1.188 175 K HN 0.425 nan 8.250 nan 0.000 0.428 176 F N 3.631 123.269 119.950 -0.519 0.000 2.458 176 F HA 0.444 4.971 4.527 0.000 0.000 0.336 176 F C -0.020 175.693 175.800 -0.145 0.000 1.114 176 F CA -0.575 57.090 58.000 -0.559 0.000 0.987 176 F CB 1.779 40.441 39.000 -0.564 0.000 1.130 176 F HN 0.397 nan 8.300 nan 0.000 0.458 177 K N 1.068 121.577 120.400 0.182 0.000 2.385 177 K HA 0.809 5.129 4.320 0.000 0.000 0.248 177 K C -1.497 175.364 176.600 0.434 0.000 0.955 177 K CA -0.726 55.782 56.287 0.368 0.000 0.816 177 K CB 1.869 34.479 32.500 0.183 0.000 1.250 177 K HN 0.569 nan 8.250 nan 0.000 0.434 178 c N 2.151 121.006 118.600 0.426 0.000 3.465 178 c HA 0.287 4.857 4.570 0.000 0.000 0.193 178 c C -2.583 171.595 174.090 0.147 0.000 1.515 178 c CA -1.429 55.000 56.329 0.166 0.000 1.340 178 c CB -0.294 42.311 42.510 0.159 0.000 1.928 178 c HN 0.667 nan 8.230 nan 0.000 0.510 179 P HA 0.076 nan 4.420 nan 0.000 0.257 179 P C 0.067 177.224 177.300 -0.239 0.000 1.189 179 P CA 1.289 64.351 63.100 -0.062 0.000 0.780 179 P CB 0.355 32.069 31.700 0.024 0.000 0.772 180 S N 1.721 116.882 115.700 -0.898 0.000 2.638 180 S HA 0.835 5.305 4.470 0.000 0.000 0.274 180 S C -0.719 173.268 174.600 -1.022 0.000 1.157 180 S CA -0.633 57.043 58.200 -0.873 0.000 0.826 180 S CB 1.779 64.473 63.200 -0.843 0.000 1.139 180 S HN 0.184 nan 8.310 nan 0.000 0.474 181 S N -1.226 113.918 115.700 -0.927 0.000 2.776 181 S HA 1.030 5.500 4.470 0.000 0.000 0.292 181 S C -0.434 173.996 174.600 -0.283 0.000 1.187 181 S CA -0.135 57.743 58.200 -0.536 0.000 0.834 181 S CB 1.535 64.458 63.200 -0.463 0.000 1.199 181 S HN 2.064 nan 8.310 nan 0.000 0.514 182 G N 1.047 109.923 108.800 0.128 0.000 2.301 182 G HA2 0.381 4.341 3.960 0.000 0.000 0.290 182 G HA3 0.381 4.341 3.960 0.000 0.000 0.290 182 G C -0.937 174.054 174.900 0.153 0.000 1.669 182 G CA -0.213 45.037 45.100 0.250 0.000 0.945 182 G HN 0.933 nan 8.290 nan 0.000 0.710 183 T N 0.643 115.253 114.554 0.093 0.000 2.797 183 T HA 0.830 5.180 4.350 0.000 0.000 0.279 183 T C -2.385 172.323 174.700 0.013 0.000 0.991 183 T CA -1.865 60.268 62.100 0.054 0.000 0.979 183 T CB 2.757 71.635 68.868 0.017 0.000 0.943 183 T HN 0.499 nan 8.240 nan 0.000 0.444 184 P HA 0.123 nan 4.420 nan 0.000 0.272 184 P C -0.196 177.189 177.300 0.141 0.000 1.223 184 P CA -0.426 62.747 63.100 0.122 0.000 0.784 184 P CB 0.532 32.319 31.700 0.145 0.000 0.923 185 Q N 3.527 123.408 119.800 0.135 0.000 2.618 185 Q HA -0.026 4.314 4.340 0.000 0.000 0.344 185 Q C -1.878 174.247 176.000 0.209 0.000 1.073 185 Q CA -0.078 55.833 55.803 0.180 0.000 1.105 185 Q CB -0.651 28.176 28.738 0.147 0.000 1.028 185 Q HN 0.328 nan 8.270 nan 0.000 0.397 186 P HA 0.112 nan 4.420 nan 0.000 0.277 186 P C -0.863 176.666 177.300 0.381 0.000 1.240 186 P CA -0.433 62.841 63.100 0.289 0.000 0.798 186 P CB 0.853 32.679 31.700 0.210 0.000 0.979 187 T N -0.371 114.342 114.554 0.265 0.000 2.913 187 T HA 0.509 4.859 4.350 0.000 0.000 0.287 187 T C -0.014 174.899 174.700 0.355 0.000 1.008 187 T CA -0.853 61.391 62.100 0.239 0.000 1.067 187 T CB 0.793 69.752 68.868 0.152 0.000 0.996 187 T HN 0.373 nan 8.240 nan 0.000 0.513 188 L N 2.742 124.197 121.223 0.387 0.000 2.356 188 L HA 0.672 5.012 4.340 0.000 0.000 0.277 188 L C -0.273 176.751 176.870 0.256 0.000 0.996 188 L CA -0.911 54.137 54.840 0.347 0.000 0.822 188 L CB 1.308 43.542 42.059 0.292 0.000 1.256 188 L HN 0.991 nan 8.230 nan 0.000 0.413 189 R N 2.688 123.236 120.500 0.080 0.000 2.808 189 R HA 0.595 4.935 4.340 0.000 0.000 0.272 189 R C -2.200 174.065 176.300 -0.058 0.000 0.995 189 R CA -0.846 55.336 56.100 0.137 0.000 0.917 189 R CB 1.468 31.870 30.300 0.170 0.000 1.217 189 R HN 0.452 nan 8.270 nan 0.000 0.471 190 W N 1.105 122.536 121.300 0.218 0.000 2.799 190 W HA 0.636 5.296 4.660 0.000 0.000 0.349 190 W C -0.815 175.815 176.519 0.184 0.000 1.100 190 W CA -0.779 56.693 57.345 0.212 0.000 1.174 190 W CB 1.950 31.560 29.460 0.251 0.000 1.427 190 W HN 0.211 nan 8.180 nan 0.000 0.547 191 L N 2.325 123.749 121.223 0.336 0.000 2.436 191 L HA 0.436 4.776 4.340 0.000 0.000 0.268 191 L C -0.436 176.313 176.870 -0.201 0.000 0.974 191 L CA -1.167 53.731 54.840 0.096 0.000 0.826 191 L CB 2.061 44.142 42.059 0.035 0.000 1.291 191 L HN 0.318 nan 8.230 nan 0.000 0.406 192 K N 4.048 124.167 120.400 -0.469 0.000 2.281 192 K HA 0.262 4.582 4.320 0.000 0.000 0.272 192 K C -0.200 176.094 176.600 -0.509 0.000 1.048 192 K CA -0.339 55.390 56.287 -0.931 0.000 0.898 192 K CB 0.438 32.130 32.500 -1.348 0.000 1.128 192 K HN 0.609 nan 8.250 nan 0.000 0.460 193 N N 3.682 122.118 118.700 -0.440 0.000 2.714 193 N HA -0.227 4.513 4.740 0.000 0.000 0.253 193 N C 0.626 176.039 175.510 -0.160 0.000 1.024 193 N CA 1.236 54.136 53.050 -0.249 0.000 0.726 193 N CB -1.239 37.115 38.487 -0.222 0.000 0.908 193 N HN 1.103 nan 8.380 nan 0.000 0.542 194 G N -2.148 106.572 108.800 -0.133 0.000 2.507 194 G HA2 -0.398 3.562 3.960 0.000 0.000 0.240 194 G HA3 -0.398 3.562 3.960 0.000 0.000 0.240 194 G C 0.424 175.299 174.900 -0.042 0.000 1.119 194 G CA 1.924 46.980 45.100 -0.072 0.000 0.664 194 G HN 1.035 nan 8.290 nan 0.000 0.516 195 K N 1.384 121.752 120.400 -0.054 0.000 2.180 195 K HA 0.664 4.984 4.320 0.000 0.000 0.251 195 K C 0.503 177.141 176.600 0.064 0.000 1.014 195 K CA 0.548 56.836 56.287 0.001 0.000 0.913 195 K CB 0.171 32.662 32.500 -0.014 0.000 1.008 195 K HN 0.879 nan 8.250 nan 0.000 0.490 196 E N 1.338 121.622 120.200 0.140 0.000 2.299 196 E HA 0.146 4.496 4.350 0.000 0.000 0.272 196 E C -1.018 175.836 176.600 0.423 0.000 1.043 196 E CA -0.196 56.348 56.400 0.240 0.000 0.895 196 E CB 0.156 29.983 29.700 0.211 0.000 1.011 196 E HN 0.474 nan 8.360 nan 0.000 0.432 197 F N 3.831 123.933 119.950 0.254 0.000 2.380 197 F HA 0.348 4.875 4.527 0.000 0.000 0.325 197 F C 0.213 176.221 175.800 0.347 0.000 1.136 197 F CA -0.501 57.718 58.000 0.365 0.000 1.171 197 F CB 0.868 39.943 39.000 0.126 0.000 1.230 197 F HN 0.385 nan 8.300 nan 0.000 0.554 198 K N 4.351 124.821 120.400 0.117 0.000 2.561 198 K HA 0.194 4.514 4.320 0.000 0.000 0.254 198 K C -2.251 174.061 176.600 -0.480 0.000 0.942 198 K CA -1.524 54.543 56.287 -0.366 0.000 0.818 198 K CB 2.333 34.374 32.500 -0.765 0.000 1.306 198 K HN 0.176 nan 8.250 nan 0.000 0.435 199 P HA -0.265 nan 4.420 nan 0.000 0.220 199 P C 0.177 177.288 177.300 -0.315 0.000 1.155 199 P CA 1.720 64.332 63.100 -0.813 0.000 0.880 199 P CB 0.107 31.377 31.700 -0.717 0.000 0.790 200 D N -3.669 116.595 120.400 -0.226 0.000 2.378 200 D HA -0.146 4.494 4.640 0.000 0.000 0.227 200 D C 1.168 177.532 176.300 0.107 0.000 1.012 200 D CA 0.655 54.619 54.000 -0.061 0.000 0.905 200 D CB -1.128 39.646 40.800 -0.043 0.000 0.895 200 D HN 0.277 nan 8.370 nan 0.000 0.532 201 H N 0.489 119.606 119.070 0.078 0.000 2.555 201 H HA 0.172 4.728 4.556 0.000 0.000 0.269 201 H C 0.414 175.867 175.328 0.209 0.000 0.988 201 H CA 0.486 56.646 56.048 0.186 0.000 1.178 201 H CB -0.017 29.962 29.762 0.362 0.000 1.373 201 H HN 0.410 nan 8.280 nan 0.000 0.588 202 R N -0.822 119.840 120.500 0.270 0.000 2.680 202 R HA 0.291 4.631 4.340 0.000 0.000 0.269 202 R C -1.172 175.200 176.300 0.120 0.000 1.026 202 R CA -1.089 55.141 56.100 0.216 0.000 0.889 202 R CB 1.033 31.506 30.300 0.288 0.000 1.241 202 R HN -0.109 nan 8.270 nan 0.000 0.463 203 I N 2.262 122.888 120.570 0.093 0.000 2.683 203 I HA 0.237 4.407 4.170 0.000 0.000 0.286 203 I C 1.312 177.452 176.117 0.038 0.000 1.175 203 I CA 1.791 63.123 61.300 0.053 0.000 1.429 203 I CB 0.889 38.915 38.000 0.043 0.000 1.371 203 I HN 0.995 nan 8.210 nan 0.000 0.569 204 G N 4.262 113.068 108.800 0.011 0.000 2.234 204 G HA2 -0.135 3.825 3.960 0.000 0.000 0.260 204 G HA3 -0.135 3.825 3.960 0.000 0.000 0.260 204 G C 1.163 176.048 174.900 -0.025 0.000 0.987 204 G CA 0.414 45.510 45.100 -0.007 0.000 0.625 204 G HN 1.953 nan 8.290 nan 0.000 0.532 205 G N -0.671 108.124 108.800 -0.009 0.000 2.633 205 G HA2 0.226 4.186 3.960 0.000 0.000 0.263 205 G HA3 0.226 4.186 3.960 0.000 0.000 0.263 205 G C 0.045 174.943 174.900 -0.002 0.000 1.310 205 G CA 0.855 45.923 45.100 -0.054 0.000 0.914 205 G HN 2.210 nan 8.290 nan 0.000 0.569 206 Y N -1.679 118.507 120.300 -0.190 0.000 2.630 206 Y HA 0.886 5.436 4.550 0.000 0.000 0.337 206 Y C 0.015 175.814 175.900 -0.169 0.000 1.051 206 Y CA -1.133 56.852 58.100 -0.191 0.000 1.121 206 Y CB 1.740 40.040 38.460 -0.266 0.000 1.299 206 Y HN 0.690 nan 8.280 nan 0.000 0.498 207 K N 1.615 122.028 120.400 0.022 0.000 2.426 207 K HA 0.665 4.985 4.320 0.000 0.000 0.254 207 K C -2.202 174.387 176.600 -0.018 0.000 0.936 207 K CA -0.740 55.521 56.287 -0.044 0.000 0.801 207 K CB 2.049 34.515 32.500 -0.055 0.000 1.139 207 K HN 0.746 nan 8.250 nan 0.000 0.424 208 V N 5.098 125.003 119.914 -0.015 0.000 2.384 208 V HA 0.406 4.526 4.120 0.000 0.000 0.287 208 V C -0.081 175.953 176.094 -0.100 0.000 1.020 208 V CA -0.855 61.395 62.300 -0.085 0.000 0.850 208 V CB 1.355 33.096 31.823 -0.136 0.000 0.987 208 V HN 0.634 nan 8.190 nan 0.000 0.436 209 R N 4.339 124.782 120.500 -0.095 0.000 2.666 209 R HA 0.275 4.615 4.340 0.000 0.000 0.275 209 R C 0.332 176.591 176.300 -0.069 0.000 1.266 209 R CA -0.312 55.774 56.100 -0.024 0.000 1.401 209 R CB 0.278 30.575 30.300 -0.004 0.000 1.145 209 R HN 0.718 nan 8.270 nan 0.000 0.581 210 Y N 0.635 120.872 120.300 -0.106 0.000 2.298 210 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 210 Y C 2.280 177.913 175.900 -0.446 0.000 1.164 210 Y CA 1.494 59.386 58.100 -0.347 0.000 1.229 210 Y CB -0.384 37.861 38.460 -0.358 0.000 0.977 210 Y HN 0.543 nan 8.280 nan 0.000 0.538 211 A N -0.228 122.566 122.820 -0.042 0.000 1.986 211 A HA -0.223 4.097 4.320 0.000 0.000 0.220 211 A C 1.941 179.525 177.584 0.001 0.000 1.171 211 A CA 2.349 54.367 52.037 -0.033 0.000 0.640 211 A CB -1.006 18.004 19.000 0.016 0.000 0.811 211 A HN 0.477 nan 8.150 nan 0.000 0.451 212 T N -8.692 105.876 114.554 0.023 0.000 3.231 212 T HA 0.301 4.651 4.350 0.000 0.000 0.292 212 T C -0.138 174.766 174.700 0.339 0.000 1.001 212 T CA 0.153 62.361 62.100 0.181 0.000 0.920 212 T CB -0.800 68.147 68.868 0.131 0.000 1.140 212 T HN 0.646 nan 8.240 nan 0.000 0.525 213 W N 1.728 123.118 121.300 0.152 0.000 5.963 213 W HA -0.187 4.473 4.660 0.000 0.000 0.400 213 W C -0.074 176.623 176.519 0.297 0.000 1.530 213 W CA 0.076 57.541 57.345 0.200 0.000 1.004 213 W CB -2.620 26.960 29.460 0.200 0.000 2.706 213 W HN 0.334 nan 8.180 nan 0.000 1.495 214 S N 0.152 116.048 115.700 0.327 0.000 2.634 214 S HA 0.812 5.282 4.470 0.000 0.000 0.296 214 S C -0.505 174.124 174.600 0.048 0.000 1.104 214 S CA -0.965 57.392 58.200 0.262 0.000 0.920 214 S CB 2.714 65.966 63.200 0.086 0.000 1.111 214 S HN 0.223 nan 8.310 nan 0.000 0.493 215 I N 2.149 122.546 120.570 -0.289 0.000 2.608 215 I HA 0.570 4.740 4.170 0.000 0.000 0.295 215 I C -1.840 174.045 176.117 -0.387 0.000 1.049 215 I CA -1.021 59.946 61.300 -0.554 0.000 1.063 215 I CB 0.955 38.111 38.000 -1.407 0.000 1.248 215 I HN 0.496 nan 8.210 nan 0.000 0.424 216 I N 7.188 127.613 120.570 -0.241 0.000 2.545 216 I HA 0.445 4.615 4.170 0.000 0.000 0.292 216 I C -0.803 175.227 176.117 -0.145 0.000 1.040 216 I CA -0.716 60.451 61.300 -0.222 0.000 1.068 216 I CB 1.827 39.734 38.000 -0.156 0.000 1.251 216 I HN 0.633 nan 8.210 nan 0.000 0.424 217 M N 4.486 123.971 119.600 -0.192 0.000 2.093 217 M HA 0.335 4.815 4.480 0.000 0.000 0.297 217 M C -1.061 175.173 176.300 -0.111 0.000 0.938 217 M CA -0.538 54.702 55.300 -0.101 0.000 0.920 217 M CB 2.073 34.618 32.600 -0.091 0.000 1.517 217 M HN 0.382 nan 8.290 nan 0.000 0.427 218 D N 1.197 121.560 120.400 -0.063 0.000 2.283 218 D HA 0.145 4.785 4.640 0.000 0.000 0.248 218 D C 0.162 176.441 176.300 -0.035 0.000 1.072 218 D CA 0.491 54.456 54.000 -0.058 0.000 0.929 218 D CB 1.396 42.169 40.800 -0.044 0.000 1.182 218 D HN 0.687 nan 8.370 nan 0.000 0.433 219 S N 0.464 116.142 115.700 -0.036 0.000 3.292 219 S HA -0.138 4.332 4.470 0.000 0.000 0.360 219 S C 0.143 174.741 174.600 -0.004 0.000 0.930 219 S CA 0.130 58.320 58.200 -0.018 0.000 1.317 219 S CB -1.210 61.986 63.200 -0.007 0.000 0.920 219 S HN 0.367 nan 8.310 nan 0.000 0.540 220 V N 1.953 121.857 119.914 -0.016 0.000 2.924 220 V HA 0.838 4.958 4.120 0.000 0.000 0.305 220 V C 0.715 176.823 176.094 0.024 0.000 1.073 220 V CA 0.115 62.419 62.300 0.006 0.000 1.098 220 V CB 1.450 33.261 31.823 -0.021 0.000 1.000 220 V HN 1.060 nan 8.190 nan 0.000 0.484 221 V N -0.684 119.258 119.914 0.047 0.000 3.160 221 V HA 0.619 4.739 4.120 0.000 0.000 0.310 221 V C -2.117 174.013 176.094 0.059 0.000 1.181 221 V CA -2.003 60.325 62.300 0.047 0.000 1.047 221 V CB 1.102 32.953 31.823 0.046 0.000 1.068 221 V HN 0.543 nan 8.190 nan 0.000 0.441 222 P HA -0.248 nan 4.420 nan 0.000 0.220 222 P C 1.965 179.302 177.300 0.062 0.000 1.155 222 P CA 2.875 66.007 63.100 0.052 0.000 0.880 222 P CB -0.009 31.714 31.700 0.039 0.000 0.790 223 S N -1.522 114.216 115.700 0.064 0.000 2.440 223 S HA -0.189 4.281 4.470 0.000 0.000 0.238 223 S C 1.525 176.186 174.600 0.100 0.000 1.010 223 S CA 1.519 59.761 58.200 0.070 0.000 0.972 223 S CB -1.063 62.181 63.200 0.073 0.000 0.774 223 S HN 0.148 nan 8.310 nan 0.000 0.501 224 D N 1.264 121.742 120.400 0.130 0.000 2.348 224 D HA 0.090 4.730 4.640 0.000 0.000 0.211 224 D C 0.246 176.684 176.300 0.231 0.000 0.998 224 D CA 0.277 54.401 54.000 0.206 0.000 0.873 224 D CB -0.052 40.863 40.800 0.192 0.000 0.925 224 D HN 0.543 nan 8.370 nan 0.000 0.524 225 K N 1.166 121.655 120.400 0.147 0.000 2.511 225 K HA 0.279 4.599 4.320 0.000 0.000 0.280 225 K C 0.750 177.429 176.600 0.130 0.000 1.008 225 K CA 0.504 56.875 56.287 0.141 0.000 1.050 225 K CB 0.712 33.263 32.500 0.085 0.000 0.889 225 K HN 0.123 nan 8.250 nan 0.000 0.484 226 G N 1.994 110.894 108.800 0.166 0.000 2.345 226 G HA2 -0.037 3.923 3.960 0.000 0.000 0.285 226 G HA3 -0.037 3.923 3.960 0.000 0.000 0.285 226 G C -1.641 173.299 174.900 0.068 0.000 1.297 226 G CA -0.929 44.195 45.100 0.041 0.000 0.875 226 G HN 0.516 nan 8.290 nan 0.000 0.506 227 N N -0.183 118.440 118.700 -0.128 0.000 2.399 227 N HA 0.595 5.335 4.740 0.000 0.000 0.295 227 N C -1.655 173.679 175.510 -0.294 0.000 1.048 227 N CA -0.075 52.919 53.050 -0.092 0.000 0.886 227 N CB 1.801 40.221 38.487 -0.112 0.000 1.185 227 N HN 0.372 nan 8.380 nan 0.000 0.487 228 Y N 0.145 120.346 120.300 -0.164 0.000 2.350 228 Y HA 0.300 4.850 4.550 0.000 0.000 0.338 228 Y C 0.209 176.141 175.900 0.053 0.000 0.961 228 Y CA -0.529 57.514 58.100 -0.095 0.000 1.100 228 Y CB 1.886 40.203 38.460 -0.239 0.000 1.179 228 Y HN 0.245 nan 8.280 nan 0.000 0.454 229 T N 3.209 117.874 114.554 0.186 0.000 2.807 229 T HA 0.442 4.792 4.350 0.000 0.000 0.279 229 T C -0.527 174.158 174.700 -0.025 0.000 0.993 229 T CA -0.663 61.477 62.100 0.067 0.000 0.970 229 T CB 0.217 69.068 68.868 -0.027 0.000 0.950 229 T HN 0.775 nan 8.240 nan 0.000 0.441 230 c N 3.220 121.621 118.600 -0.331 0.000 2.358 230 c HA 0.850 5.420 4.570 0.000 0.000 0.342 230 c C -0.133 173.783 174.090 -0.290 0.000 1.234 230 c CA -1.024 54.792 56.329 -0.856 0.000 1.969 230 c CB -0.990 40.750 42.510 -1.283 0.000 2.346 230 c HN 0.888 nan 8.230 nan 0.000 0.525 231 I N 3.692 124.125 120.570 -0.228 0.000 2.466 231 I HA 0.311 4.481 4.170 0.000 0.000 0.279 231 I C -0.549 175.581 176.117 0.022 0.000 1.033 231 I CA -0.273 61.001 61.300 -0.044 0.000 1.123 231 I CB 1.570 39.560 38.000 -0.017 0.000 1.237 231 I HN 0.573 nan 8.210 nan 0.000 0.460 232 V N 6.735 126.672 119.914 0.038 0.000 2.407 232 V HA 0.465 4.585 4.120 0.000 0.000 0.278 232 V C -0.028 176.062 176.094 -0.007 0.000 1.037 232 V CA -0.296 62.045 62.300 0.069 0.000 0.900 232 V CB 1.373 33.129 31.823 -0.111 0.000 0.983 232 V HN 0.835 nan 8.190 nan 0.000 0.459 233 E N 3.739 123.982 120.200 0.071 0.000 2.363 233 E HA 0.538 4.888 4.350 0.000 0.000 0.281 233 E C -1.450 175.199 176.600 0.081 0.000 0.953 233 E CA -0.961 55.463 56.400 0.040 0.000 0.778 233 E CB 2.231 31.948 29.700 0.028 0.000 1.220 233 E HN 0.639 nan 8.360 nan 0.000 0.431 234 N N 0.731 119.476 118.700 0.075 0.000 3.201 234 N HA 0.197 4.937 4.740 0.000 0.000 0.344 234 N C 0.230 175.771 175.510 0.052 0.000 1.465 234 N CA -0.700 52.412 53.050 0.104 0.000 0.731 234 N CB 0.243 38.834 38.487 0.174 0.000 1.677 234 N HN 0.574 nan 8.380 nan 0.000 0.631 235 E N -1.438 118.772 120.200 0.017 0.000 2.268 235 E HA -0.102 4.248 4.350 0.000 0.000 0.195 235 E C -0.008 176.329 176.600 -0.439 0.000 0.995 235 E CA 1.158 57.404 56.400 -0.256 0.000 0.836 235 E CB -0.351 29.077 29.700 -0.454 0.000 0.763 235 E HN 0.530 nan 8.360 nan 0.000 0.491 236 Y N -0.121 120.177 120.300 -0.004 0.000 2.607 236 Y HA 0.453 5.003 4.550 0.000 0.000 0.266 236 Y C 0.778 176.663 175.900 -0.025 0.000 1.178 236 Y CA -0.160 57.932 58.100 -0.014 0.000 1.226 236 Y CB 1.070 39.521 38.460 -0.015 0.000 1.144 236 Y HN -0.018 nan 8.280 nan 0.000 0.528 237 G N -0.489 108.352 108.800 0.067 0.000 2.336 237 G HA2 0.379 4.339 3.960 0.000 0.000 0.300 237 G HA3 0.379 4.339 3.960 0.000 0.000 0.300 237 G C -1.575 173.318 174.900 -0.012 0.000 1.375 237 G CA -0.475 44.636 45.100 0.019 0.000 0.885 237 G HN 0.265 nan 8.290 nan 0.000 0.599 238 S N -1.072 114.600 115.700 -0.046 0.000 2.556 238 S HA 0.862 5.332 4.470 0.000 0.000 0.271 238 S C -0.597 173.931 174.600 -0.119 0.000 1.135 238 S CA -0.095 58.063 58.200 -0.069 0.000 0.858 238 S CB 1.562 64.742 63.200 -0.034 0.000 1.114 238 S HN 1.895 nan 8.310 nan 0.000 0.468 239 I N 0.117 120.580 120.570 -0.179 0.000 3.074 239 I HA 0.860 5.030 4.170 0.000 0.000 0.310 239 I C -1.518 174.592 176.117 -0.013 0.000 1.153 239 I CA -1.235 59.935 61.300 -0.216 0.000 0.993 239 I CB 2.284 39.852 38.000 -0.720 0.000 1.237 239 I HN 0.940 nan 8.210 nan 0.000 0.443 240 N N 0.205 119.053 118.700 0.246 0.000 2.555 240 N HA 0.482 5.222 4.740 0.000 0.000 0.265 240 N C -1.644 174.060 175.510 0.324 0.000 1.135 240 N CA -0.753 52.470 53.050 0.287 0.000 0.925 240 N CB 1.395 39.930 38.487 0.079 0.000 1.662 240 N HN 0.878 nan 8.380 nan 0.000 0.489 241 H N -0.436 118.643 119.070 0.015 0.000 2.797 241 H HA 0.767 5.323 4.556 0.000 0.000 0.372 241 H C -1.271 173.855 175.328 -0.338 0.000 1.168 241 H CA -0.296 55.594 56.048 -0.263 0.000 1.163 241 H CB 2.343 31.741 29.762 -0.606 0.000 1.778 241 H HN 0.653 nan 8.280 nan 0.000 0.551 242 T N 3.404 117.485 114.554 -0.788 0.000 2.937 242 T HA 0.308 4.658 4.350 0.000 0.000 0.297 242 T C -1.357 173.030 174.700 -0.522 0.000 0.991 242 T CA -0.544 61.272 62.100 -0.474 0.000 0.990 242 T CB 0.144 68.839 68.868 -0.288 0.000 0.991 242 T HN 0.352 nan 8.240 nan 0.000 0.440 243 Y N 1.441 121.682 120.300 -0.097 0.000 2.419 243 Y HA 0.537 5.087 4.550 0.000 0.000 0.328 243 Y C 0.774 176.613 175.900 -0.101 0.000 1.162 243 Y CA -1.153 56.891 58.100 -0.094 0.000 1.174 243 Y CB 1.299 39.595 38.460 -0.273 0.000 1.228 243 Y HN 0.428 nan 8.280 nan 0.000 0.473 244 Q N 2.466 122.385 119.800 0.198 0.000 2.322 244 Q HA 0.478 4.819 4.340 0.000 0.000 0.265 244 Q C -1.582 174.568 176.000 0.250 0.000 0.985 244 Q CA -0.963 54.935 55.803 0.158 0.000 0.849 244 Q CB 2.349 31.148 28.738 0.101 0.000 1.274 244 Q HN 0.435 nan 8.270 nan 0.000 0.449 245 L N 2.358 123.736 121.223 0.258 0.000 2.307 245 L HA 0.558 4.898 4.340 0.000 0.000 0.284 245 L C -1.376 175.611 176.870 0.195 0.000 1.023 245 L CA -0.119 54.895 54.840 0.290 0.000 0.810 245 L CB 1.513 43.744 42.059 0.287 0.000 1.231 245 L HN 0.502 nan 8.230 nan 0.000 0.423 246 D N 3.479 123.974 120.400 0.158 0.000 2.757 246 D HA 0.474 5.114 4.640 0.000 0.000 0.249 246 D C -1.509 174.843 176.300 0.086 0.000 1.168 246 D CA -0.109 53.955 54.000 0.107 0.000 0.870 246 D CB 2.113 42.964 40.800 0.084 0.000 1.411 246 D HN 0.297 nan 8.370 nan 0.000 0.525 247 V N 3.323 123.280 119.914 0.072 0.000 2.459 247 V HA 0.497 4.617 4.120 0.000 0.000 0.295 247 V C 0.061 176.183 176.094 0.047 0.000 1.029 247 V CA -0.852 61.481 62.300 0.055 0.000 0.874 247 V CB 1.772 33.627 31.823 0.052 0.000 0.985 247 V HN 0.394 nan 8.190 nan 0.000 0.438 248 V N 4.243 124.181 119.914 0.041 0.000 2.357 248 V HA 0.350 4.470 4.120 0.000 0.000 0.284 248 V C 0.125 176.243 176.094 0.040 0.000 1.018 248 V CA -0.659 61.665 62.300 0.040 0.000 0.841 248 V CB 1.426 33.270 31.823 0.036 0.000 0.991 248 V HN 0.915 nan 8.190 nan 0.000 0.437 249 E N 4.985 125.212 120.200 0.045 0.000 2.259 249 E HA 0.360 4.710 4.350 0.000 0.000 0.281 249 E C -0.493 176.142 176.600 0.060 0.000 1.037 249 E CA -0.661 55.767 56.400 0.046 0.000 0.854 249 E CB 1.002 30.727 29.700 0.042 0.000 1.051 249 E HN 0.404 nan 8.360 nan 0.000 0.409 250 R N 1.458 121.993 120.500 0.059 0.000 2.428 250 R HA 0.342 4.682 4.340 0.000 0.000 0.294 250 R C -0.538 175.822 176.300 0.100 0.000 1.000 250 R CA -0.642 55.501 56.100 0.071 0.000 0.960 250 R CB 1.421 31.754 30.300 0.054 0.000 1.076 250 R HN 0.296 nan 8.270 nan 0.000 0.475 251 S N 4.056 119.834 115.700 0.131 0.000 2.516 251 S HA 0.253 4.723 4.470 0.000 0.000 0.268 251 S C -2.144 172.600 174.600 0.240 0.000 1.251 251 S CA -1.072 57.240 58.200 0.187 0.000 1.153 251 S CB 1.258 64.617 63.200 0.264 0.000 1.009 251 S HN 0.363 nan 8.310 nan 0.000 0.479 252 P HA 0.335 nan 4.420 nan 0.000 0.231 252 P C -0.921 176.448 177.300 0.115 0.000 1.811 252 P CA -0.075 63.128 63.100 0.171 0.000 1.051 252 P CB -0.039 31.699 31.700 0.064 0.000 1.951 253 H N -0.156 118.931 119.070 0.028 0.000 2.977 253 H HA 0.398 4.954 4.556 0.000 0.000 0.350 253 H C 0.549 175.886 175.328 0.014 0.000 1.238 253 H CA -0.856 55.208 56.048 0.027 0.000 1.124 253 H CB 1.420 31.211 29.762 0.047 0.000 1.866 253 H HN 0.136 nan 8.280 nan 0.000 0.550 254 R N 1.369 121.940 120.500 0.119 0.000 2.738 254 R HA 0.258 4.598 4.340 0.000 0.000 0.268 254 R C -2.413 173.927 176.300 0.067 0.000 1.062 254 R CA -1.479 54.656 56.100 0.058 0.000 1.158 254 R CB -0.389 29.931 30.300 0.033 0.000 1.046 254 R HN 0.303 nan 8.270 nan 0.000 0.493 255 P HA -0.001 nan 4.420 nan 0.000 0.269 255 P C -0.454 176.852 177.300 0.010 0.000 1.217 255 P CA 0.251 63.351 63.100 -0.000 0.000 0.783 255 P CB 0.556 32.228 31.700 -0.046 0.000 0.898 256 I N 1.728 122.325 120.570 0.044 0.000 2.436 256 I HA 0.296 4.466 4.170 0.000 0.000 0.289 256 I C 0.181 176.275 176.117 -0.038 0.000 1.010 256 I CA -0.916 60.397 61.300 0.021 0.000 1.098 256 I CB 1.467 39.524 38.000 0.094 0.000 1.266 256 I HN 0.055 nan 8.210 nan 0.000 0.434 257 L N 5.414 126.526 121.223 -0.185 0.000 2.295 257 L HA 0.404 4.744 4.340 0.000 0.000 0.285 257 L C 0.699 177.549 176.870 -0.033 0.000 1.035 257 L CA -0.666 54.016 54.840 -0.263 0.000 0.806 257 L CB 1.240 42.810 42.059 -0.816 0.000 1.214 257 L HN 0.742 nan 8.230 nan 0.000 0.426 258 Q N 2.343 122.175 119.800 0.055 0.000 2.262 258 Q HA 0.368 4.708 4.340 0.000 0.000 0.298 258 Q C 0.498 176.634 176.000 0.227 0.000 1.083 258 Q CA 0.361 56.234 55.803 0.117 0.000 0.962 258 Q CB -0.137 28.658 28.738 0.094 0.000 1.104 258 Q HN 0.780 nan 8.270 nan 0.000 0.376 259 A N 1.762 124.695 122.820 0.188 0.000 2.531 259 A HA 0.543 4.863 4.320 0.000 0.000 0.236 259 A C 1.835 179.458 177.584 0.064 0.000 1.062 259 A CA 1.000 53.111 52.037 0.124 0.000 0.760 259 A CB -0.319 18.713 19.000 0.053 0.000 0.995 259 A HN 2.612 nan 8.150 nan 0.000 0.501 260 G N 0.233 109.025 108.800 -0.014 0.000 2.241 260 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 260 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 260 G C 0.026 174.975 174.900 0.082 0.000 0.998 260 G CA 0.369 45.483 45.100 0.023 0.000 0.621 260 G HN 0.946 nan 8.290 nan 0.000 0.519 261 L N 2.174 123.482 121.223 0.143 0.000 2.365 261 L HA 0.508 4.848 4.340 0.000 0.000 0.273 261 L C -1.909 175.127 176.870 0.275 0.000 1.000 261 L CA -2.312 52.654 54.840 0.211 0.000 0.819 261 L CB 2.235 44.413 42.059 0.199 0.000 1.284 261 L HN -0.047 nan 8.230 nan 0.000 0.418 262 P HA 0.174 nan 4.420 nan 0.000 0.273 262 P C -1.103 176.389 177.300 0.321 0.000 1.250 262 P CA -0.358 62.966 63.100 0.373 0.000 0.793 262 P CB 1.245 33.208 31.700 0.438 0.000 1.011 263 A N 1.605 124.663 122.820 0.398 0.000 2.330 263 A HA 0.401 4.721 4.320 0.000 0.000 0.327 263 A C 0.133 177.942 177.584 0.376 0.000 1.155 263 A CA -0.788 51.419 52.037 0.283 0.000 0.803 263 A CB 0.158 19.256 19.000 0.162 0.000 1.208 263 A HN 0.491 nan 8.150 nan 0.000 0.477 264 N N 1.737 120.615 118.700 0.295 0.000 2.407 264 N HA 0.142 4.882 4.740 0.000 0.000 0.250 264 N C -0.539 175.089 175.510 0.196 0.000 1.236 264 N CA 0.750 53.990 53.050 0.317 0.000 0.879 264 N CB 0.366 39.004 38.487 0.252 0.000 1.088 264 N HN 0.539 nan 8.380 nan 0.000 0.450 265 K N 0.972 121.474 120.400 0.171 0.000 2.501 265 K HA 0.344 4.664 4.320 0.000 0.000 0.252 265 K C -1.024 175.603 176.600 0.044 0.000 0.934 265 K CA -0.641 55.659 56.287 0.022 0.000 0.797 265 K CB 2.031 34.429 32.500 -0.170 0.000 1.270 265 K HN 0.306 nan 8.250 nan 0.000 0.431 266 T N 1.899 116.465 114.554 0.019 0.000 2.779 266 T HA 0.503 4.853 4.350 0.000 0.000 0.280 266 T C -0.401 174.293 174.700 -0.009 0.000 0.987 266 T CA -0.689 61.422 62.100 0.019 0.000 0.966 266 T CB 1.080 69.959 68.868 0.019 0.000 0.933 266 T HN 0.451 nan 8.240 nan 0.000 0.442 267 V N 0.217 120.124 119.914 -0.011 0.000 3.181 267 V HA 1.011 5.131 4.120 0.000 0.000 0.308 267 V C -0.255 175.842 176.094 0.005 0.000 1.214 267 V CA -1.643 60.648 62.300 -0.015 0.000 1.053 267 V CB 1.388 33.188 31.823 -0.038 0.000 1.069 267 V HN 0.970 nan 8.190 nan 0.000 0.441 268 A N 1.869 124.698 122.820 0.014 0.000 2.371 268 A HA 0.648 4.968 4.320 0.000 0.000 0.257 268 A C -0.010 177.612 177.584 0.063 0.000 1.089 268 A CA -0.349 51.712 52.037 0.041 0.000 0.794 268 A CB 0.307 19.327 19.000 0.033 0.000 1.029 268 A HN 1.578 nan 8.150 nan 0.000 0.488 269 L N 2.087 123.379 121.223 0.115 0.000 2.525 269 L HA 0.391 4.731 4.340 0.000 0.000 0.278 269 L C 1.346 178.271 176.870 0.091 0.000 1.218 269 L CA 1.705 56.638 54.840 0.155 0.000 0.878 269 L CB 0.335 42.535 42.059 0.234 0.000 1.127 269 L HN 1.493 nan 8.230 nan 0.000 0.492 270 G N 2.152 111.001 108.800 0.082 0.000 2.267 270 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 270 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 270 G C 0.512 175.428 174.900 0.028 0.000 0.998 270 G CA 0.357 45.486 45.100 0.049 0.000 0.620 270 G HN 0.789 nan 8.290 nan 0.000 0.529 271 S N 0.596 116.309 115.700 0.022 0.000 2.658 271 S HA 0.397 4.867 4.470 0.000 0.000 0.249 271 S C 0.427 175.020 174.600 -0.012 0.000 1.363 271 S CA 0.133 58.333 58.200 -0.000 0.000 0.964 271 S CB 0.348 63.542 63.200 -0.010 0.000 0.973 271 S HN 0.542 nan 8.310 nan 0.000 0.588 272 N N -0.078 118.604 118.700 -0.030 0.000 2.269 272 N HA 0.629 5.369 4.740 0.000 0.000 0.304 272 N C -1.408 174.058 175.510 -0.074 0.000 1.072 272 N CA -0.393 52.634 53.050 -0.039 0.000 0.802 272 N CB 2.073 40.541 38.487 -0.032 0.000 1.348 272 N HN 0.375 nan 8.380 nan 0.000 0.484 273 V N 0.874 120.725 119.914 -0.105 0.000 3.012 273 V HA 0.521 4.641 4.120 0.000 0.000 0.307 273 V C -1.564 174.382 176.094 -0.247 0.000 1.166 273 V CA -0.675 61.499 62.300 -0.210 0.000 0.974 273 V CB 2.314 33.955 31.823 -0.303 0.000 1.040 273 V HN 0.811 nan 8.190 nan 0.000 0.428 274 E N 5.089 125.092 120.200 -0.328 0.000 2.246 274 E HA 0.526 4.876 4.350 0.000 0.000 0.266 274 E C -1.890 174.440 176.600 -0.451 0.000 0.880 274 E CA -0.658 55.523 56.400 -0.365 0.000 0.762 274 E CB 2.035 31.573 29.700 -0.269 0.000 1.180 274 E HN 0.442 nan 8.360 nan 0.000 0.416 275 F N 2.116 121.835 119.950 -0.384 0.000 2.399 275 F HA 0.480 5.007 4.527 0.000 0.000 0.328 275 F C 0.419 176.135 175.800 -0.140 0.000 1.084 275 F CA -0.701 57.149 58.000 -0.249 0.000 1.053 275 F CB 1.947 40.755 39.000 -0.321 0.000 1.209 275 F HN 0.466 nan 8.300 nan 0.000 0.502 276 M N 2.933 122.758 119.600 0.375 0.000 2.535 276 M HA 0.595 5.075 4.480 0.000 0.000 0.314 276 M C -1.868 174.720 176.300 0.480 0.000 1.153 276 M CA -0.344 55.167 55.300 0.352 0.000 0.924 276 M CB 1.825 34.531 32.600 0.175 0.000 1.710 276 M HN 0.683 nan 8.290 nan 0.000 0.451 277 c N 3.521 122.355 118.600 0.391 0.000 2.620 277 c HA 0.776 5.346 4.570 0.000 0.000 0.356 277 c C -0.479 173.670 174.090 0.098 0.000 1.082 277 c CA -0.395 56.041 56.329 0.178 0.000 1.293 277 c CB 0.634 43.100 42.510 -0.074 0.000 1.836 277 c HN 0.968 nan 8.230 nan 0.000 0.453 278 K N 4.496 124.940 120.400 0.074 0.000 2.264 278 K HA 0.724 5.044 4.320 0.000 0.000 0.277 278 K C -0.749 175.863 176.600 0.021 0.000 1.067 278 K CA -0.241 56.081 56.287 0.058 0.000 0.900 278 K CB 1.013 33.557 32.500 0.073 0.000 1.124 278 K HN 0.762 nan 8.250 nan 0.000 0.469 279 V N 2.367 122.286 119.914 0.008 0.000 2.547 279 V HA 0.577 4.697 4.120 0.000 0.000 0.299 279 V C -0.900 175.220 176.094 0.042 0.000 1.040 279 V CA -0.978 61.314 62.300 -0.013 0.000 0.913 279 V CB 1.236 33.017 31.823 -0.070 0.000 0.992 279 V HN 0.826 nan 8.190 nan 0.000 0.449 280 Y N 2.570 122.843 120.300 -0.045 0.000 2.485 280 Y HA 0.759 5.309 4.550 0.000 0.000 0.345 280 Y C -0.140 175.745 175.900 -0.025 0.000 0.998 280 Y CA -0.382 57.701 58.100 -0.029 0.000 1.059 280 Y CB 2.097 40.539 38.460 -0.029 0.000 1.234 280 Y HN 0.682 nan 8.280 nan 0.000 0.461 281 S N 4.528 119.564 115.700 -1.106 0.000 2.605 281 S HA 0.107 4.577 4.470 0.000 0.000 0.324 281 S C -0.510 173.746 174.600 -0.574 0.000 0.978 281 S CA -0.561 57.278 58.200 -0.601 0.000 0.864 281 S CB 0.521 63.571 63.200 -0.251 0.000 1.095 281 S HN 0.934 nan 8.310 nan 0.000 0.460 282 D N 3.314 123.502 120.400 -0.353 0.000 2.081 282 D HA 0.110 4.750 4.640 0.000 0.000 0.194 282 D C -1.551 174.674 176.300 -0.125 0.000 0.986 282 D CA 1.328 55.221 54.000 -0.179 0.000 0.837 282 D CB -1.063 39.722 40.800 -0.026 0.000 0.985 282 D HN 0.506 nan 8.370 nan 0.000 0.448 283 P HA 0.069 nan 4.420 nan 0.000 0.267 283 P C -0.705 176.555 177.300 -0.067 0.000 1.200 283 P CA 0.084 63.153 63.100 -0.051 0.000 0.772 283 P CB 0.267 31.950 31.700 -0.029 0.000 0.855 284 Q N 3.957 123.730 119.800 -0.046 0.000 2.264 284 Q HA 0.049 4.389 4.340 0.000 0.000 0.296 284 Q C -1.969 174.015 176.000 -0.028 0.000 1.103 284 Q CA -0.547 55.232 55.803 -0.040 0.000 0.967 284 Q CB -0.583 28.145 28.738 -0.017 0.000 1.090 284 Q HN 0.297 nan 8.270 nan 0.000 0.379 285 P HA 0.134 nan 4.420 nan 0.000 0.282 285 P C -1.202 176.107 177.300 0.015 0.000 1.259 285 P CA -0.368 62.718 63.100 -0.023 0.000 0.826 285 P CB 1.028 32.687 31.700 -0.067 0.000 1.064 286 H N 2.591 121.630 119.070 -0.053 0.000 2.685 286 H HA 0.400 4.956 4.556 0.000 0.000 0.307 286 H C -0.560 174.733 175.328 -0.059 0.000 1.017 286 H CA -0.604 55.418 56.048 -0.043 0.000 1.237 286 H CB 0.118 29.859 29.762 -0.034 0.000 1.409 286 H HN 0.272 nan 8.280 nan 0.000 0.488 287 I N 3.607 123.988 120.570 -0.315 0.000 2.612 287 I HA 0.227 4.397 4.170 0.000 0.000 0.295 287 I C 0.147 176.116 176.117 -0.246 0.000 1.011 287 I CA -0.263 60.897 61.300 -0.234 0.000 1.326 287 I CB 1.395 39.272 38.000 -0.205 0.000 1.427 287 I HN 0.487 nan 8.210 nan 0.000 0.537 288 Q N 3.811 123.505 119.800 -0.178 0.000 2.320 288 Q HA 0.327 4.667 4.340 0.000 0.000 0.272 288 Q C -2.225 173.699 176.000 -0.128 0.000 1.023 288 Q CA -0.674 55.095 55.803 -0.055 0.000 0.855 288 Q CB 1.895 30.672 28.738 0.065 0.000 1.367 288 Q HN 0.542 nan 8.270 nan 0.000 0.406 289 W N 3.584 124.877 121.300 -0.012 0.000 2.469 289 W HA 0.601 5.261 4.660 0.000 0.000 0.320 289 W C -0.930 175.564 176.519 -0.042 0.000 1.086 289 W CA -0.363 56.974 57.345 -0.013 0.000 1.211 289 W CB 1.108 30.577 29.460 0.016 0.000 1.298 289 W HN 0.444 nan 8.180 nan 0.000 0.525 290 L N 3.059 124.377 121.223 0.159 0.000 2.333 290 L HA 0.555 4.895 4.340 0.000 0.000 0.263 290 L C -0.524 176.237 176.870 -0.182 0.000 1.014 290 L CA -1.193 53.610 54.840 -0.062 0.000 0.820 290 L CB 1.852 43.768 42.059 -0.239 0.000 1.352 290 L HN 0.167 nan 8.230 nan 0.000 0.421 291 K N 0.647 120.839 120.400 -0.347 0.000 2.397 291 K HA 0.466 4.786 4.320 0.000 0.000 0.253 291 K C -1.260 175.049 176.600 -0.485 0.000 0.932 291 K CA -0.310 55.620 56.287 -0.594 0.000 0.795 291 K CB 0.899 33.060 32.500 -0.566 0.000 1.159 291 K HN 0.473 nan 8.250 nan 0.000 0.424 292 H N 5.106 123.959 119.070 -0.362 0.000 2.562 292 H HA 0.301 4.857 4.556 0.000 0.000 0.314 292 H C 0.043 175.290 175.328 -0.135 0.000 1.079 292 H CA -0.377 55.551 56.048 -0.200 0.000 1.349 292 H CB 0.695 30.332 29.762 -0.208 0.000 1.432 292 H HN 0.386 nan 8.280 nan 0.000 0.479 293 I N 1.341 121.950 120.570 0.065 0.000 2.822 293 I HA 0.306 4.476 4.170 0.000 0.000 0.312 293 I C 0.835 177.028 176.117 0.127 0.000 1.011 293 I CA -1.004 60.326 61.300 0.051 0.000 1.105 293 I CB 1.180 39.181 38.000 0.002 0.000 1.291 293 I HN 0.658 nan 8.210 nan 0.000 0.474 294 E N 2.132 122.356 120.200 0.039 0.000 2.255 294 E HA 0.522 4.872 4.350 0.000 0.000 0.256 294 E C -0.159 176.360 176.600 -0.135 0.000 0.887 294 E CA -0.522 55.902 56.400 0.041 0.000 0.782 294 E CB 1.315 31.059 29.700 0.074 0.000 1.214 294 E HN 0.420 nan 8.360 nan 0.000 0.417 295 V N 2.265 121.946 119.914 -0.388 0.000 3.573 295 V HA 0.110 4.230 4.120 0.000 0.000 0.270 295 V C 0.442 176.428 176.094 -0.181 0.000 1.221 295 V CA 0.882 62.924 62.300 -0.431 0.000 1.163 295 V CB -1.448 29.874 31.823 -0.835 0.000 0.847 295 V HN 0.768 nan 8.190 nan 0.000 0.468 296 N N -1.157 117.496 118.700 -0.079 0.000 3.524 296 N HA 0.064 4.804 4.740 0.000 0.000 0.373 296 N C 1.000 176.526 175.510 0.027 0.000 1.407 296 N CA 0.161 53.203 53.050 -0.013 0.000 0.829 296 N CB 0.181 38.671 38.487 0.005 0.000 2.461 296 N HN -0.004 nan 8.380 nan 0.000 0.468 297 G N 0.464 109.289 108.800 0.042 0.000 2.956 297 G HA2 0.036 3.996 3.960 0.000 0.000 0.207 297 G HA3 0.036 3.996 3.960 0.000 0.000 0.207 297 G C 0.028 174.976 174.900 0.081 0.000 1.162 297 G CA 0.484 45.617 45.100 0.056 0.000 0.796 297 G HN 0.397 nan 8.290 nan 0.000 0.527 298 S N -0.649 115.114 115.700 0.105 0.000 2.438 298 S HA 0.491 4.961 4.470 0.000 0.000 0.293 298 S C 0.412 175.180 174.600 0.281 0.000 1.141 298 S CA -0.810 57.498 58.200 0.179 0.000 1.080 298 S CB 2.091 65.427 63.200 0.226 0.000 0.978 298 S HN 0.184 nan 8.310 nan 0.000 0.479 299 K N 1.698 122.241 120.400 0.239 0.000 2.358 299 K HA 0.317 4.637 4.320 0.000 0.000 0.200 299 K C -0.331 176.371 176.600 0.170 0.000 1.030 299 K CA 0.019 56.469 56.287 0.272 0.000 1.097 299 K CB 0.239 32.837 32.500 0.163 0.000 0.862 299 K HN 0.544 nan 8.250 nan 0.000 0.534 300 I N 0.815 121.411 120.570 0.043 0.000 2.474 300 I HA 0.279 4.449 4.170 0.000 0.000 0.294 300 I C 0.697 176.509 176.117 -0.509 0.000 1.005 300 I CA -0.787 60.369 61.300 -0.239 0.000 1.113 300 I CB 1.258 39.200 38.000 -0.098 0.000 1.289 300 I HN -0.034 nan 8.210 nan 0.000 0.436 301 G N 5.307 113.582 108.800 -0.875 0.000 2.528 301 G HA2 0.453 4.413 3.960 0.000 0.000 0.289 301 G HA3 0.453 4.413 3.960 0.000 0.000 0.289 301 G C -1.918 172.854 174.900 -0.214 0.000 1.192 301 G CA -1.049 43.637 45.100 -0.691 0.000 0.921 301 G HN 0.389 nan 8.290 nan 0.000 0.512 302 P HA -0.130 nan 4.420 nan 0.000 0.217 302 P C 1.132 178.404 177.300 -0.047 0.000 1.151 302 P CA 1.584 64.668 63.100 -0.026 0.000 0.849 302 P CB 0.148 31.854 31.700 0.011 0.000 0.787 303 D N -2.445 117.915 120.400 -0.067 0.000 2.338 303 D HA -0.049 4.591 4.640 0.000 0.000 0.239 303 D C 0.302 176.559 176.300 -0.072 0.000 1.095 303 D CA -0.078 53.886 54.000 -0.059 0.000 0.888 303 D CB -1.472 39.295 40.800 -0.055 0.000 0.899 303 D HN 0.053 nan 8.370 nan 0.000 0.525 304 N N -1.295 117.351 118.700 -0.090 0.000 2.782 304 N HA -0.141 4.599 4.740 0.000 0.000 0.251 304 N C -1.112 174.337 175.510 -0.101 0.000 1.101 304 N CA 0.343 53.342 53.050 -0.085 0.000 0.764 304 N CB -0.833 37.623 38.487 -0.050 0.000 1.122 304 N HN 0.194 nan 8.380 nan 0.000 0.561 305 L N 0.119 121.254 121.223 -0.145 0.000 2.332 305 L HA 0.682 5.022 4.340 0.000 0.000 0.269 305 L C -1.912 174.831 176.870 -0.212 0.000 1.016 305 L CA -1.583 53.173 54.840 -0.140 0.000 0.809 305 L CB 0.961 42.948 42.059 -0.121 0.000 1.280 305 L HN -0.040 nan 8.230 nan 0.000 0.447 306 P HA 0.201 nan 4.420 nan 0.000 0.292 306 P C -1.198 176.050 177.300 -0.086 0.000 1.287 306 P CA -0.463 62.578 63.100 -0.098 0.000 0.800 306 P CB 0.404 32.150 31.700 0.076 0.000 0.945 307 Y N 2.143 122.458 120.300 0.025 0.000 2.569 307 Y HA 0.213 4.763 4.550 0.000 0.000 0.332 307 Y C 1.340 177.213 175.900 -0.045 0.000 1.120 307 Y CA 0.160 58.255 58.100 -0.008 0.000 1.416 307 Y CB 0.190 38.650 38.460 -0.000 0.000 1.210 307 Y HN 0.201 nan 8.280 nan 0.000 0.528 308 V N 1.096 121.041 119.914 0.051 0.000 3.141 308 V HA 0.585 4.705 4.120 0.000 0.000 0.312 308 V C -0.961 175.090 176.094 -0.073 0.000 1.157 308 V CA -1.261 60.980 62.300 -0.098 0.000 1.041 308 V CB 2.146 33.837 31.823 -0.220 0.000 1.071 308 V HN 0.661 nan 8.190 nan 0.000 0.441 309 Q N 1.506 121.234 119.800 -0.120 0.000 2.309 309 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 309 Q C -1.407 174.556 176.000 -0.062 0.000 1.023 309 Q CA -0.831 54.928 55.803 -0.072 0.000 0.758 309 Q CB 1.831 30.526 28.738 -0.071 0.000 1.247 309 Q HN 0.774 nan 8.270 nan 0.000 0.455 310 I N 5.548 126.103 120.570 -0.026 0.000 2.618 310 I HA -0.039 4.131 4.170 0.000 0.000 0.284 310 I C 0.818 176.957 176.117 0.038 0.000 1.146 310 I CA 0.609 61.914 61.300 0.008 0.000 1.425 310 I CB 0.585 38.597 38.000 0.021 0.000 1.383 310 I HN 0.846 nan 8.210 nan 0.000 0.562 311 L N 4.718 125.990 121.223 0.083 0.000 2.717 311 L HA 0.297 4.637 4.340 0.000 0.000 0.239 311 L C 0.639 177.575 176.870 0.111 0.000 1.086 311 L CA 0.135 55.033 54.840 0.097 0.000 0.897 311 L CB 0.199 42.335 42.059 0.129 0.000 1.214 311 L HN 0.544 nan 8.230 nan 0.000 0.508 312 K N 0.165 120.662 120.400 0.163 0.000 2.557 312 K HA 0.474 4.794 4.320 0.000 0.000 0.257 312 K C -1.588 175.108 176.600 0.160 0.000 0.933 312 K CA -0.311 56.076 56.287 0.166 0.000 0.820 312 K CB 2.200 34.836 32.500 0.226 0.000 1.330 312 K HN -0.186 nan 8.250 nan 0.000 0.432 313 T N 1.253 115.869 114.554 0.103 0.000 3.011 313 T HA 0.521 4.871 4.350 0.000 0.000 0.303 313 T C -0.469 174.219 174.700 -0.019 0.000 0.997 313 T CA -0.808 61.333 62.100 0.068 0.000 1.007 313 T CB 1.607 70.550 68.868 0.126 0.000 1.017 313 T HN 0.678 nan 8.240 nan 0.000 0.443 314 A N 2.200 124.878 122.820 -0.236 0.000 2.507 314 A HA 0.750 5.070 4.320 0.000 0.000 0.235 314 A C 0.998 178.521 177.584 -0.103 0.000 1.070 314 A CA 0.667 52.553 52.037 -0.252 0.000 0.768 314 A CB -0.440 18.264 19.000 -0.493 0.000 1.011 314 A HN 1.767 nan 8.150 nan 0.000 0.502 315 G N -1.136 107.645 108.800 -0.031 0.000 2.359 315 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 315 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 315 G C 0.218 175.131 174.900 0.022 0.000 1.300 315 G CA -0.131 44.987 45.100 0.030 0.000 0.888 315 G HN 1.111 nan 8.290 nan 0.000 0.541 316 V N 0.404 120.335 119.914 0.028 0.000 2.469 316 V HA -0.167 3.953 4.120 0.000 0.000 0.251 316 V C 2.366 178.472 176.094 0.019 0.000 1.064 316 V CA 2.548 64.860 62.300 0.021 0.000 1.066 316 V CB -0.755 31.081 31.823 0.020 0.000 0.667 316 V HN 0.653 nan 8.190 nan 0.000 0.461 317 N N -0.862 117.852 118.700 0.023 0.000 2.424 317 N HA -0.012 4.728 4.740 0.000 0.000 0.178 317 N C 0.031 175.555 175.510 0.023 0.000 1.060 317 N CA 0.692 53.756 53.050 0.022 0.000 0.901 317 N CB 0.326 38.828 38.487 0.025 0.000 0.979 317 N HN 0.394 nan 8.380 nan 0.000 0.451 318 T N 0.633 115.201 114.554 0.023 0.000 3.077 318 T HA 0.191 4.541 4.350 0.000 0.000 0.359 318 T C -0.298 174.410 174.700 0.013 0.000 1.108 318 T CA -0.551 61.563 62.100 0.024 0.000 1.170 318 T CB 1.519 70.406 68.868 0.032 0.000 1.045 318 T HN -0.145 nan 8.240 nan 0.000 0.505 319 T N 2.082 116.645 114.554 0.014 0.000 2.860 319 T HA 0.083 4.433 4.350 0.000 0.000 0.299 319 T C 1.196 175.900 174.700 0.008 0.000 1.045 319 T CA -0.541 61.563 62.100 0.007 0.000 1.071 319 T CB 0.583 69.457 68.868 0.011 0.000 0.985 319 T HN 0.409 nan 8.240 nan 0.000 0.537 320 D N 1.147 121.544 120.400 -0.004 0.000 2.315 320 D HA -0.107 4.533 4.640 0.000 0.000 0.211 320 D C 1.827 178.141 176.300 0.022 0.000 0.977 320 D CA 1.033 55.032 54.000 -0.001 0.000 0.894 320 D CB 0.035 40.826 40.800 -0.016 0.000 0.910 320 D HN 0.584 nan 8.370 nan 0.000 0.490 321 K N 0.850 121.265 120.400 0.024 0.000 2.020 321 K HA -0.184 4.136 4.320 0.000 0.000 0.212 321 K C 1.802 178.431 176.600 0.048 0.000 1.050 321 K CA 1.359 57.666 56.287 0.033 0.000 0.929 321 K CB -0.263 32.254 32.500 0.028 0.000 0.714 321 K HN 0.375 nan 8.250 nan 0.000 0.443 322 E N 0.151 120.383 120.200 0.053 0.000 2.474 322 E HA 0.066 4.416 4.350 0.000 0.000 0.195 322 E C 1.467 178.122 176.600 0.092 0.000 1.039 322 E CA -0.015 56.427 56.400 0.070 0.000 0.881 322 E CB 0.159 29.899 29.700 0.067 0.000 0.970 322 E HN 0.123 nan 8.360 nan 0.000 0.486 323 M N 1.005 120.669 119.600 0.107 0.000 2.419 323 M HA 0.013 4.493 4.480 0.000 0.000 0.264 323 M C 1.307 177.803 176.300 0.326 0.000 1.082 323 M CA 1.033 56.447 55.300 0.189 0.000 1.119 323 M CB -0.378 32.276 32.600 0.090 0.000 1.398 323 M HN 0.173 nan 8.290 nan 0.000 0.453 324 E N -0.214 120.115 120.200 0.214 0.000 2.502 324 E HA 0.072 4.422 4.350 0.000 0.000 0.194 324 E C -0.013 176.765 176.600 0.297 0.000 1.062 324 E CA 0.008 56.560 56.400 0.255 0.000 0.867 324 E CB 0.585 30.368 29.700 0.138 0.000 0.888 324 E HN 0.093 nan 8.360 nan 0.000 0.510 325 V N 1.488 121.495 119.914 0.154 0.000 2.668 325 V HA 0.275 4.395 4.120 0.000 0.000 0.304 325 V C -1.808 173.978 176.094 -0.514 0.000 1.071 325 V CA -0.999 61.214 62.300 -0.145 0.000 0.894 325 V CB 1.835 33.528 31.823 -0.217 0.000 1.008 325 V HN 0.003 nan 8.190 nan 0.000 0.425 326 L N 7.288 127.978 121.223 -0.887 0.000 2.272 326 L HA 0.646 4.986 4.340 0.000 0.000 0.289 326 L C -0.485 175.995 176.870 -0.651 0.000 1.032 326 L CA 0.130 54.389 54.840 -0.970 0.000 0.810 326 L CB 1.088 42.209 42.059 -1.563 0.000 1.205 326 L HN 0.670 nan 8.230 nan 0.000 0.422 327 H N 6.794 125.707 119.070 -0.262 0.000 2.519 327 H HA 0.384 4.940 4.556 0.000 0.000 0.316 327 H C -0.846 174.398 175.328 -0.140 0.000 1.065 327 H CA -0.382 55.560 56.048 -0.177 0.000 1.264 327 H CB 1.541 31.230 29.762 -0.122 0.000 1.413 327 H HN 0.530 nan 8.280 nan 0.000 0.465 328 L N 3.546 124.750 121.223 -0.031 0.000 2.301 328 L HA 0.371 4.711 4.340 0.000 0.000 0.278 328 L C 0.921 177.785 176.870 -0.011 0.000 1.022 328 L CA -0.609 54.214 54.840 -0.029 0.000 0.854 328 L CB 0.712 42.720 42.059 -0.087 0.000 1.226 328 L HN 0.589 nan 8.230 nan 0.000 0.429 329 R N 2.508 123.013 120.500 0.007 0.000 2.357 329 R HA 0.206 4.546 4.340 0.000 0.000 0.296 329 R C 0.706 177.010 176.300 0.007 0.000 1.052 329 R CA -0.375 55.724 56.100 -0.002 0.000 0.988 329 R CB 0.302 30.595 30.300 -0.011 0.000 1.025 329 R HN 0.818 nan 8.270 nan 0.000 0.469 330 N N 1.401 120.103 118.700 0.003 0.000 2.637 330 N HA -0.153 4.587 4.740 0.000 0.000 0.287 330 N C 0.213 175.743 175.510 0.034 0.000 1.130 330 N CA 0.913 53.972 53.050 0.015 0.000 0.764 330 N CB -0.993 37.502 38.487 0.014 0.000 0.935 330 N HN 1.137 nan 8.380 nan 0.000 0.558 331 V N 0.885 120.822 119.914 0.038 0.000 3.432 331 V HA 0.612 4.732 4.120 0.000 0.000 0.304 331 V C 0.845 177.000 176.094 0.101 0.000 1.107 331 V CA 0.359 62.698 62.300 0.065 0.000 1.153 331 V CB 1.433 33.288 31.823 0.052 0.000 1.072 331 V HN 0.703 nan 8.190 nan 0.000 0.485 332 S N 0.920 116.703 115.700 0.138 0.000 2.607 332 S HA 0.561 5.031 4.470 0.000 0.000 0.273 332 S C 0.048 174.816 174.600 0.281 0.000 1.148 332 S CA -0.618 57.701 58.200 0.199 0.000 0.833 332 S CB 1.140 64.427 63.200 0.146 0.000 1.130 332 S HN 0.615 nan 8.310 nan 0.000 0.470 333 F N 1.157 121.142 119.950 0.057 0.000 2.236 333 F HA -0.158 4.369 4.527 0.000 0.000 0.302 333 F C 2.264 178.111 175.800 0.079 0.000 1.073 333 F CA 1.512 59.552 58.000 0.068 0.000 1.336 333 F CB -0.081 38.951 39.000 0.053 0.000 1.040 333 F HN 0.647 nan 8.300 nan 0.000 0.507 334 E N 0.219 120.567 120.200 0.246 0.000 2.028 334 E HA -0.188 4.162 4.350 0.000 0.000 0.191 334 E C 1.666 178.353 176.600 0.145 0.000 0.988 334 E CA 1.391 57.888 56.400 0.160 0.000 0.799 334 E CB -0.440 29.332 29.700 0.121 0.000 0.755 334 E HN 0.240 nan 8.360 nan 0.000 0.447 335 D N 0.863 121.361 120.400 0.165 0.000 2.354 335 D HA -0.080 4.560 4.640 0.000 0.000 0.216 335 D C 0.291 176.755 176.300 0.273 0.000 0.970 335 D CA 0.837 54.970 54.000 0.221 0.000 0.905 335 D CB -0.374 40.551 40.800 0.208 0.000 0.903 335 D HN 0.152 nan 8.370 nan 0.000 0.508 336 A N 0.232 123.161 122.820 0.182 0.000 2.498 336 A HA 0.480 4.800 4.320 0.000 0.000 0.239 336 A C 1.079 178.789 177.584 0.210 0.000 1.068 336 A CA 0.842 52.983 52.037 0.173 0.000 0.766 336 A CB 0.308 19.333 19.000 0.041 0.000 1.003 336 A HN 0.327 nan 8.150 nan 0.000 0.497 337 G N 0.344 109.306 108.800 0.270 0.000 2.340 337 G HA2 0.305 4.265 3.960 0.000 0.000 0.282 337 G HA3 0.305 4.265 3.960 0.000 0.000 0.282 337 G C -0.882 173.868 174.900 -0.250 0.000 1.312 337 G CA -0.198 44.975 45.100 0.121 0.000 0.942 337 G HN 1.030 nan 8.290 nan 0.000 0.495 338 E N -0.213 119.565 120.200 -0.703 0.000 2.174 338 E HA 0.611 4.961 4.350 0.000 0.000 0.282 338 E C -1.175 175.165 176.600 -0.432 0.000 0.992 338 E CA -0.626 55.138 56.400 -1.059 0.000 0.803 338 E CB 0.704 29.314 29.700 -1.817 0.000 1.090 338 E HN 0.386 nan 8.360 nan 0.000 0.396 339 Y N 1.840 121.893 120.300 -0.412 0.000 2.420 339 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 339 Y C 0.167 175.971 175.900 -0.160 0.000 1.094 339 Y CA -0.635 57.311 58.100 -0.257 0.000 1.126 339 Y CB 2.435 40.640 38.460 -0.425 0.000 1.217 339 Y HN 0.354 nan 8.280 nan 0.000 0.462 340 T N 1.475 116.073 114.554 0.073 0.000 2.886 340 T HA 0.301 4.651 4.350 0.000 0.000 0.292 340 T C -1.453 173.176 174.700 -0.119 0.000 1.012 340 T CA -0.586 61.527 62.100 0.021 0.000 0.982 340 T CB 1.116 70.009 68.868 0.043 0.000 1.018 340 T HN 0.762 nan 8.240 nan 0.000 0.451 341 c N 5.534 123.940 118.600 -0.323 0.000 2.264 341 c HA 0.817 5.387 4.570 0.000 0.000 0.324 341 c C -0.536 173.334 174.090 -0.366 0.000 1.267 341 c CA -0.792 55.074 56.329 -0.772 0.000 1.618 341 c CB -1.543 40.318 42.510 -1.082 0.000 2.278 341 c HN 0.812 nan 8.230 nan 0.000 0.499 342 L N 6.911 127.949 121.223 -0.310 0.000 2.313 342 L HA 0.879 5.219 4.340 0.000 0.000 0.283 342 L C -0.249 176.537 176.870 -0.140 0.000 1.013 342 L CA -0.151 54.611 54.840 -0.130 0.000 0.816 342 L CB 1.283 43.291 42.059 -0.085 0.000 1.236 342 L HN 0.862 nan 8.230 nan 0.000 0.419 343 A N 3.285 126.047 122.820 -0.098 0.000 2.374 343 A HA 0.948 5.268 4.320 0.000 0.000 0.305 343 A C -0.408 177.161 177.584 -0.025 0.000 1.053 343 A CA 0.069 52.061 52.037 -0.075 0.000 0.726 343 A CB 1.472 20.396 19.000 -0.127 0.000 1.229 343 A HN 1.138 nan 8.150 nan 0.000 0.431 344 G N 1.264 110.073 108.800 0.015 0.000 2.706 344 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 344 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 344 G C -0.995 173.914 174.900 0.016 0.000 1.403 344 G CA -0.544 44.562 45.100 0.011 0.000 0.954 344 G HN 1.104 nan 8.290 nan 0.000 0.500 345 N N -1.272 117.428 118.700 -0.000 0.000 2.989 345 N HA 0.476 5.216 4.740 0.000 0.000 0.338 345 N C 1.113 176.616 175.510 -0.012 0.000 1.369 345 N CA -0.073 52.975 53.050 -0.004 0.000 0.794 345 N CB 1.060 39.539 38.487 -0.014 0.000 1.359 345 N HN 0.286 nan 8.380 nan 0.000 0.609 346 S N -1.397 114.294 115.700 -0.015 0.000 2.547 346 S HA 0.156 4.626 4.470 0.000 0.000 0.235 346 S C 1.104 175.691 174.600 -0.021 0.000 0.980 346 S CA 0.361 58.550 58.200 -0.020 0.000 0.941 346 S CB -0.813 62.376 63.200 -0.019 0.000 0.763 346 S HN 0.495 nan 8.310 nan 0.000 0.532 347 I N -0.132 120.427 120.570 -0.019 0.000 3.526 347 I HA 0.360 4.530 4.170 0.000 0.000 0.294 347 I C 1.248 177.352 176.117 -0.021 0.000 1.229 347 I CA 0.332 61.617 61.300 -0.026 0.000 1.408 347 I CB 0.589 38.572 38.000 -0.030 0.000 1.127 347 I HN 0.379 nan 8.210 nan 0.000 0.439 348 G N 0.437 109.231 108.800 -0.010 0.000 2.342 348 G HA2 0.446 4.406 3.960 0.000 0.000 0.297 348 G HA3 0.446 4.406 3.960 0.000 0.000 0.297 348 G C -1.987 172.916 174.900 0.005 0.000 1.313 348 G CA -0.561 44.537 45.100 -0.002 0.000 0.830 348 G HN -0.204 nan 8.290 nan 0.000 0.506 349 L N 0.443 121.676 121.223 0.018 0.000 2.362 349 L HA 0.842 5.182 4.340 0.000 0.000 0.271 349 L C -0.106 176.791 176.870 0.045 0.000 1.002 349 L CA -0.726 54.134 54.840 0.033 0.000 0.818 349 L CB 1.529 43.618 42.059 0.050 0.000 1.298 349 L HN 0.580 nan 8.230 nan 0.000 0.420 350 S N 1.694 117.410 115.700 0.027 0.000 2.549 350 S HA 0.799 5.269 4.470 0.000 0.000 0.280 350 S C -1.236 173.345 174.600 -0.031 0.000 1.109 350 S CA -0.600 57.568 58.200 -0.052 0.000 0.905 350 S CB 2.187 65.317 63.200 -0.115 0.000 1.081 350 S HN 0.775 nan 8.310 nan 0.000 0.477 351 H N 0.449 119.467 119.070 -0.086 0.000 3.079 351 H HA 0.482 5.038 4.556 0.000 0.000 0.356 351 H C -1.834 173.532 175.328 0.065 0.000 1.221 351 H CA -0.639 55.358 56.048 -0.085 0.000 1.185 351 H CB 0.883 30.620 29.762 -0.042 0.000 1.882 351 H HN 0.696 nan 8.280 nan 0.000 0.543 352 H N 1.099 120.160 119.070 -0.016 0.000 2.589 352 H HA 0.427 4.983 4.556 0.000 0.000 0.351 352 H C -0.483 174.858 175.328 0.022 0.000 1.074 352 H CA -0.799 55.238 56.048 -0.019 0.000 1.203 352 H CB 2.267 32.005 29.762 -0.041 0.000 1.558 352 H HN 0.570 nan 8.280 nan 0.000 0.522 353 S N 1.025 116.820 115.700 0.158 0.000 2.745 353 S HA 0.883 5.353 4.470 0.000 0.000 0.292 353 S C -0.589 174.036 174.600 0.042 0.000 1.127 353 S CA -0.489 57.753 58.200 0.070 0.000 1.007 353 S CB 1.755 64.974 63.200 0.032 0.000 1.165 353 S HN 0.780 nan 8.310 nan 0.000 0.544 354 A N 0.236 123.033 122.820 -0.038 0.000 2.590 354 A HA 0.511 4.831 4.320 0.000 0.000 0.296 354 A C -2.281 175.314 177.584 0.017 0.000 1.050 354 A CA -0.636 51.443 52.037 0.069 0.000 0.697 354 A CB 0.676 19.703 19.000 0.044 0.000 1.277 354 A HN 0.673 nan 8.150 nan 0.000 0.411 355 W N 2.412 123.815 121.300 0.172 0.000 2.478 355 W HA 0.524 5.184 4.660 0.000 0.000 0.318 355 W C -0.896 175.797 176.519 0.289 0.000 1.062 355 W CA -0.501 56.965 57.345 0.201 0.000 1.210 355 W CB 1.773 31.305 29.460 0.120 0.000 1.325 355 W HN 0.670 nan 8.180 nan 0.000 0.496 356 L N 4.584 126.084 121.223 0.462 0.000 2.265 356 L HA 0.377 4.717 4.340 0.000 0.000 0.289 356 L C -0.252 176.802 176.870 0.307 0.000 1.033 356 L CA 0.230 55.299 54.840 0.382 0.000 0.814 356 L CB 1.437 43.701 42.059 0.342 0.000 1.203 356 L HN 0.222 nan 8.230 nan 0.000 0.423 357 T N 4.258 118.928 114.554 0.194 0.000 2.758 357 T HA 0.423 4.773 4.350 0.000 0.000 0.285 357 T C -0.337 174.365 174.700 0.004 0.000 0.981 357 T CA -0.251 61.906 62.100 0.094 0.000 0.965 357 T CB 1.554 70.463 68.868 0.068 0.000 0.927 357 T HN 0.291 nan 8.240 nan 0.000 0.448 358 V N 6.025 125.882 119.914 -0.095 0.000 2.417 358 V HA 0.563 4.683 4.120 0.000 0.000 0.291 358 V C -0.149 175.787 176.094 -0.263 0.000 1.024 358 V CA -0.668 61.546 62.300 -0.144 0.000 0.861 358 V CB 1.315 33.057 31.823 -0.135 0.000 0.985 358 V HN 0.719 nan 8.190 nan 0.000 0.436 359 L N 0.000 121.186 121.223 -0.062 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.861 54.840 0.035 0.000 0.813 359 L CB 0.000 42.076 42.059 0.028 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502