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 1mry_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIXXXXXX DATA SEQUENCE XXXXXXRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LcXXXXXXXX XXXXXcGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFD 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.451 176.600 -0.248 0.000 0.988 146 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 146 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 147 V N 1.941 121.649 119.914 -0.342 0.000 2.732 147 V HA 0.820 4.940 4.120 -0.000 0.000 0.297 147 V C 1.010 176.662 176.094 -0.737 0.000 1.060 147 V CA 0.482 62.434 62.300 -0.581 0.000 1.038 147 V CB 1.433 32.826 31.823 -0.717 0.000 1.003 147 V HN 1.320 nan 8.190 nan 0.000 0.481 148 T N 2.554 116.653 114.554 -0.758 0.000 2.787 148 T HA 0.330 4.679 4.350 -0.000 0.000 0.297 148 T C 0.649 175.113 174.700 -0.393 0.000 1.221 148 T CA -0.787 60.920 62.100 -0.654 0.000 1.006 148 T CB 1.535 70.236 68.868 -0.277 0.000 1.328 148 T HN 0.300 nan 8.240 nan 0.000 0.509 149 M N 1.493 121.063 119.600 -0.050 0.000 2.358 149 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 149 M C 1.766 178.155 176.300 0.149 0.000 1.064 149 M CA 1.044 56.466 55.300 0.204 0.000 1.093 149 M CB -1.351 31.372 32.600 0.206 0.000 1.401 149 M HN 0.640 nan 8.290 nan 0.000 0.440 150 N N 0.670 119.368 118.700 -0.004 0.000 2.467 150 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 150 N C 0.170 175.594 175.510 -0.143 0.000 1.106 150 N CA 0.631 53.654 53.050 -0.045 0.000 0.892 150 N CB 0.198 38.644 38.487 -0.069 0.000 0.969 150 N HN 0.347 nan 8.380 nan 0.000 0.454 151 D N -0.482 119.729 120.400 -0.314 0.000 2.328 151 D HA 0.055 4.694 4.640 -0.000 0.000 0.221 151 D C -0.436 175.325 176.300 -0.898 0.000 1.072 151 D CA 0.309 53.928 54.000 -0.636 0.000 0.850 151 D CB 0.081 40.343 40.800 -0.898 0.000 0.922 151 D HN 0.121 nan 8.370 nan 0.000 0.516 152 F N 0.624 120.555 119.950 -0.032 0.000 2.576 152 F HA 0.305 4.832 4.527 -0.000 0.000 0.313 152 F C 0.266 176.100 175.800 0.057 0.000 1.078 152 F CA -1.155 56.861 58.000 0.027 0.000 0.921 152 F CB 1.777 40.810 39.000 0.054 0.000 1.232 152 F HN -0.382 nan 8.300 nan 0.000 0.459 153 D N 0.999 121.557 120.400 0.262 0.000 2.192 153 D HA 0.129 4.769 4.640 -0.000 0.000 0.246 153 D C -1.138 175.304 176.300 0.238 0.000 1.042 153 D CA -0.285 53.839 54.000 0.206 0.000 0.847 153 D CB 1.960 42.849 40.800 0.149 0.000 1.186 153 D HN 0.473 nan 8.370 nan 0.000 0.461 154 Y N 2.326 122.684 120.300 0.097 0.000 2.309 154 Y HA 0.190 4.740 4.550 -0.000 0.000 0.327 154 Y C 0.220 176.146 175.900 0.043 0.000 1.172 154 Y CA 0.160 58.295 58.100 0.058 0.000 1.280 154 Y CB 0.656 39.138 38.460 0.036 0.000 1.234 154 Y HN 0.330 nan 8.280 nan 0.000 0.512 155 L N 3.709 124.525 121.223 -0.679 0.000 2.666 155 L HA 0.333 4.673 4.340 -0.000 0.000 0.184 155 L C -0.501 175.965 176.870 -0.674 0.000 1.092 155 L CA -0.066 54.505 54.840 -0.449 0.000 0.857 155 L CB 0.204 42.096 42.059 -0.279 0.000 1.281 155 L HN 0.608 nan 8.230 nan 0.000 0.489 156 K N -0.063 119.811 120.400 -0.876 0.000 2.597 156 K HA 0.435 4.755 4.320 -0.000 0.000 0.282 156 K C -1.482 174.874 176.600 -0.406 0.000 0.975 156 K CA -0.814 55.161 56.287 -0.520 0.000 0.867 156 K CB 1.995 34.349 32.500 -0.243 0.000 1.465 156 K HN -0.119 nan 8.250 nan 0.000 0.417 157 L N 2.430 123.576 121.223 -0.128 0.000 2.397 157 L HA 0.298 4.637 4.340 -0.000 0.000 0.271 157 L C -0.204 176.604 176.870 -0.104 0.000 1.148 157 L CA 0.064 54.866 54.840 -0.063 0.000 0.825 157 L CB 0.534 42.616 42.059 0.038 0.000 1.117 157 L HN 0.907 nan 8.230 nan 0.000 0.456 158 L N 3.162 124.312 121.223 -0.122 0.000 2.515 158 L HA 0.481 4.821 4.340 -0.000 0.000 0.202 158 L C 0.843 177.712 176.870 -0.002 0.000 1.056 158 L CA 0.369 55.151 54.840 -0.096 0.000 0.847 158 L CB -0.001 41.921 42.059 -0.229 0.000 1.131 158 L HN 0.766 nan 8.230 nan 0.000 0.484 159 G N -0.078 108.719 108.800 -0.006 0.000 2.719 159 G HA2 0.582 4.541 3.960 -0.000 0.000 0.298 159 G HA3 0.582 4.541 3.960 -0.000 0.000 0.298 159 G C -1.266 173.647 174.900 0.022 0.000 1.411 159 G CA -0.093 45.032 45.100 0.041 0.000 0.991 159 G HN -0.039 nan 8.290 nan 0.000 0.509 160 K N -0.008 120.409 120.400 0.028 0.000 2.168 160 K HA 0.912 5.232 4.320 -0.000 0.000 0.239 160 K C 0.686 177.297 176.600 0.019 0.000 0.999 160 K CA -0.271 56.029 56.287 0.021 0.000 0.900 160 K CB 1.169 33.682 32.500 0.022 0.000 1.111 160 K HN 1.613 nan 8.250 nan 0.000 0.452 161 G N -0.604 108.205 108.800 0.014 0.000 2.365 161 G HA2 0.471 4.431 3.960 -0.000 0.000 0.249 161 G HA3 0.471 4.431 3.960 -0.000 0.000 0.249 161 G C 0.751 175.656 174.900 0.008 0.000 1.288 161 G CA 0.977 46.084 45.100 0.010 0.000 0.887 161 G HN 1.415 nan 8.290 nan 0.000 0.524 162 T N -1.958 112.600 114.554 0.007 0.000 3.177 162 T HA 0.424 4.774 4.350 -0.000 0.000 0.267 162 T C 0.942 175.642 174.700 -0.000 0.000 0.858 162 T CA 1.271 63.373 62.100 0.004 0.000 0.846 162 T CB -0.035 68.837 68.868 0.005 0.000 1.256 162 T HN 1.412 nan 8.240 nan 0.000 0.601 163 F N 0.478 120.429 119.950 0.002 0.000 2.974 163 F HA 0.661 5.188 4.527 -0.000 0.000 0.357 163 F C 1.049 176.853 175.800 0.006 0.000 1.114 163 F CA 0.400 58.400 58.000 -0.000 0.000 1.099 163 F CB 0.391 39.388 39.000 -0.005 0.000 1.205 163 F HN 1.009 nan 8.300 nan 0.000 0.535 164 G N -0.333 108.472 108.800 0.008 0.000 2.350 164 G HA2 0.422 4.381 3.960 -0.000 0.000 0.282 164 G HA3 0.422 4.381 3.960 -0.000 0.000 0.282 164 G C -1.588 173.316 174.900 0.008 0.000 1.314 164 G CA -0.413 44.691 45.100 0.008 0.000 0.915 164 G HN 0.420 nan 8.290 nan 0.000 0.499 165 K N -1.156 119.245 120.400 0.002 0.000 2.443 165 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 165 K C -1.268 175.316 176.600 -0.027 0.000 0.972 165 K CA -0.825 55.459 56.287 -0.005 0.000 0.833 165 K CB 2.877 35.376 32.500 -0.001 0.000 1.317 165 K HN 0.429 nan 8.250 nan 0.000 0.441 166 V N 3.811 123.691 119.914 -0.056 0.000 2.483 166 V HA 0.492 4.611 4.120 -0.000 0.000 0.297 166 V C -0.455 175.526 176.094 -0.190 0.000 1.027 166 V CA -0.827 61.383 62.300 -0.150 0.000 0.855 166 V CB 1.273 32.976 31.823 -0.200 0.000 0.995 166 V HN 0.672 nan 8.190 nan 0.000 0.424 167 I N 2.542 122.976 120.570 -0.227 0.000 2.730 167 I HA 0.704 4.874 4.170 -0.000 0.000 0.298 167 I C -1.158 174.733 176.117 -0.377 0.000 1.089 167 I CA -1.191 59.958 61.300 -0.251 0.000 1.041 167 I CB 2.199 40.136 38.000 -0.104 0.000 1.235 167 I HN 0.494 nan 8.210 nan 0.000 0.423 168 L N 7.027 127.959 121.223 -0.485 0.000 2.319 168 L HA 0.625 4.965 4.340 -0.000 0.000 0.280 168 L C -0.234 176.402 176.870 -0.390 0.000 1.099 168 L CA 0.143 54.646 54.840 -0.561 0.000 0.828 168 L CB 1.070 42.691 42.059 -0.731 0.000 1.150 168 L HN 0.622 nan 8.230 nan 0.000 0.442 169 V N 2.952 122.755 119.914 -0.184 0.000 3.141 169 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 169 V C -0.722 175.535 176.094 0.271 0.000 1.157 169 V CA -1.098 61.220 62.300 0.030 0.000 1.041 169 V CB 1.916 33.769 31.823 0.050 0.000 1.071 169 V HN 0.863 nan 8.190 nan 0.000 0.441 170 R N 1.257 121.953 120.500 0.326 0.000 2.476 170 R HA 0.417 4.757 4.340 -0.000 0.000 0.305 170 R C -0.342 176.145 176.300 0.312 0.000 0.965 170 R CA -0.403 55.859 56.100 0.270 0.000 0.867 170 R CB 1.684 32.043 30.300 0.098 0.000 1.176 170 R HN 1.059 nan 8.270 nan 0.000 0.447 171 E N 3.781 124.211 120.200 0.383 0.000 2.406 171 E HA -0.059 4.291 4.350 -0.000 0.000 0.258 171 E C 0.026 176.607 176.600 -0.032 0.000 1.043 171 E CA 0.177 56.637 56.400 0.101 0.000 0.929 171 E CB 0.889 30.717 29.700 0.214 0.000 0.969 171 E HN 0.534 nan 8.360 nan 0.000 0.462 172 K N 3.371 123.686 120.400 -0.142 0.000 2.152 172 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 172 K C 1.690 178.242 176.600 -0.080 0.000 1.048 172 K CA 1.657 57.888 56.287 -0.093 0.000 0.933 172 K CB -0.033 32.400 32.500 -0.111 0.000 0.721 172 K HN 0.616 nan 8.250 nan 0.000 0.447 173 A N 0.311 123.068 122.820 -0.105 0.000 1.872 173 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 173 A C 2.186 179.758 177.584 -0.021 0.000 1.187 173 A CA 1.936 53.934 52.037 -0.066 0.000 0.614 173 A CB -0.717 18.233 19.000 -0.084 0.000 0.826 173 A HN 0.436 nan 8.150 nan 0.000 0.442 174 T N -4.813 109.748 114.554 0.010 0.000 3.060 174 T HA 0.390 4.740 4.350 -0.000 0.000 0.249 174 T C 1.442 176.150 174.700 0.015 0.000 1.079 174 T CA 1.139 63.263 62.100 0.040 0.000 1.013 174 T CB 0.091 69.022 68.868 0.106 0.000 0.975 174 T HN 1.682 nan 8.240 nan 0.000 0.518 175 G N 1.242 110.033 108.800 -0.014 0.000 2.175 175 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.265 175 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.265 175 G C 0.416 175.180 174.900 -0.225 0.000 0.979 175 G CA 0.632 45.676 45.100 -0.094 0.000 0.663 175 G HN 1.064 nan 8.290 nan 0.000 0.533 176 R N -0.966 119.482 120.500 -0.087 0.000 2.560 176 R HA 0.701 5.041 4.340 -0.000 0.000 0.270 176 R C -0.054 176.095 176.300 -0.252 0.000 1.074 176 R CA 0.025 56.025 56.100 -0.167 0.000 1.140 176 R CB 0.181 30.467 30.300 -0.024 0.000 1.073 176 R HN 0.532 nan 8.270 nan 0.000 0.527 177 Y N -0.009 120.223 120.300 -0.114 0.000 2.387 177 Y HA 0.662 5.212 4.550 -0.000 0.000 0.330 177 Y C -0.424 175.240 175.900 -0.393 0.000 1.133 177 Y CA -0.356 57.684 58.100 -0.100 0.000 1.152 177 Y CB 1.631 40.068 38.460 -0.038 0.000 1.215 177 Y HN 0.656 nan 8.280 nan 0.000 0.466 178 Y N -0.510 119.917 120.300 0.211 0.000 2.689 178 Y HA 0.737 5.286 4.550 -0.000 0.000 0.333 178 Y C -0.705 175.133 175.900 -0.103 0.000 1.190 178 Y CA -1.952 56.227 58.100 0.130 0.000 1.063 178 Y CB 1.363 39.903 38.460 0.134 0.000 1.294 178 Y HN 0.557 nan 8.280 nan 0.000 0.466 179 A N 1.912 124.768 122.820 0.061 0.000 2.273 179 A HA 0.656 4.976 4.320 -0.000 0.000 0.315 179 A C -0.948 176.524 177.584 -0.186 0.000 1.256 179 A CA -0.618 51.236 52.037 -0.305 0.000 0.851 179 A CB 0.484 19.060 19.000 -0.706 0.000 1.172 179 A HN 0.780 nan 8.150 nan 0.000 0.508 180 M N 3.487 122.952 119.600 -0.225 0.000 2.080 180 M HA 0.296 4.776 4.480 -0.000 0.000 0.350 180 M C -0.230 175.991 176.300 -0.131 0.000 1.173 180 M CA -0.271 54.929 55.300 -0.166 0.000 1.052 180 M CB 0.426 32.894 32.600 -0.220 0.000 1.577 180 M HN 0.683 nan 8.290 nan 0.000 0.455 181 K N 5.744 126.126 120.400 -0.031 0.000 2.258 181 K HA 0.475 4.795 4.320 -0.000 0.000 0.284 181 K C -1.311 175.294 176.600 0.009 0.000 1.051 181 K CA -0.268 56.040 56.287 0.035 0.000 0.923 181 K CB 0.726 33.332 32.500 0.177 0.000 1.046 181 K HN 0.728 nan 8.250 nan 0.000 0.474 182 I N 6.412 126.972 120.570 -0.017 0.000 2.437 182 I HA 0.175 4.345 4.170 -0.000 0.000 0.279 182 I C -0.948 175.159 176.117 -0.017 0.000 1.028 182 I CA -0.902 60.361 61.300 -0.061 0.000 1.142 182 I CB 1.116 39.075 38.000 -0.068 0.000 1.266 182 I HN 0.315 nan 8.210 nan 0.000 0.461 183 L N 5.653 126.874 121.223 -0.004 0.000 2.264 183 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 183 L C 0.431 177.291 176.870 -0.017 0.000 1.044 183 L CA -0.581 54.270 54.840 0.018 0.000 0.807 183 L CB 0.849 42.959 42.059 0.085 0.000 1.192 183 L HN 0.556 nan 8.230 nan 0.000 0.425 184 R N 2.283 122.774 120.500 -0.015 0.000 2.473 184 R HA -0.022 4.318 4.340 -0.000 0.000 0.315 184 R C 1.224 177.508 176.300 -0.026 0.000 0.972 184 R CA 0.457 56.543 56.100 -0.023 0.000 1.047 184 R CB 0.213 30.504 30.300 -0.015 0.000 0.932 184 R HN 0.471 nan 8.270 nan 0.000 0.411 185 K N 3.201 123.575 120.400 -0.042 0.000 2.057 185 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 185 K C 1.913 178.491 176.600 -0.036 0.000 1.049 185 K CA 2.023 58.283 56.287 -0.045 0.000 0.931 185 K CB 0.131 32.587 32.500 -0.074 0.000 0.714 185 K HN 0.761 nan 8.250 nan 0.000 0.440 186 E N 0.792 120.970 120.200 -0.037 0.000 2.230 186 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 186 E C 2.021 178.609 176.600 -0.020 0.000 0.987 186 E CA 0.985 57.368 56.400 -0.028 0.000 0.841 186 E CB -1.033 28.651 29.700 -0.027 0.000 0.783 186 E HN 0.297 nan 8.360 nan 0.000 0.481 187 V N 0.453 120.356 119.914 -0.017 0.000 3.078 187 V HA 0.285 4.405 4.120 -0.000 0.000 0.265 187 V C 2.596 178.682 176.094 -0.013 0.000 1.122 187 V CA 2.105 64.397 62.300 -0.013 0.000 1.141 187 V CB -0.771 31.046 31.823 -0.010 0.000 0.735 187 V HN 0.726 nan 8.190 nan 0.000 0.498 188 I N -0.750 119.811 120.570 -0.014 0.000 3.810 188 I HA 0.647 4.816 4.170 -0.000 0.000 0.322 188 I C 1.320 177.428 176.117 -0.016 0.000 1.288 188 I CA 0.316 61.608 61.300 -0.014 0.000 1.143 188 I CB -1.523 36.471 38.000 -0.010 0.000 1.012 188 I HN 0.569 nan 8.210 nan 0.000 0.423 203 V N 0.428 120.340 119.914 -0.003 0.000 2.231 203 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 203 V C 2.537 178.641 176.094 0.017 0.000 1.058 203 V CA 2.564 64.868 62.300 0.007 0.000 1.022 203 V CB -1.901 29.918 31.823 -0.006 0.000 0.640 203 V HN 0.303 nan 8.190 nan 0.000 0.445 204 L N 0.003 121.219 121.223 -0.012 0.000 2.051 204 L HA -0.196 4.144 4.340 -0.000 0.000 0.214 204 L C 2.960 179.840 176.870 0.016 0.000 1.076 204 L CA 4.403 59.239 54.840 -0.008 0.000 0.758 204 L CB -2.320 39.685 42.059 -0.089 0.000 0.890 204 L HN 0.778 nan 8.230 nan 0.000 0.433 205 Q N -0.462 119.343 119.800 0.008 0.000 2.291 205 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 205 Q C 1.949 177.996 176.000 0.078 0.000 0.970 205 Q CA 2.413 58.250 55.803 0.057 0.000 0.876 205 Q CB -1.760 27.033 28.738 0.092 0.000 0.935 205 Q HN 1.173 nan 8.270 nan 0.000 0.455 206 N N -0.224 118.520 118.700 0.073 0.000 2.282 206 N HA 0.287 5.027 4.740 -0.000 0.000 0.185 206 N C 1.525 177.099 175.510 0.107 0.000 1.099 206 N CA 0.808 53.907 53.050 0.083 0.000 0.878 206 N CB -0.041 38.489 38.487 0.072 0.000 0.993 206 N HN 0.821 nan 8.380 nan 0.000 0.481 207 T N 0.821 115.445 114.554 0.118 0.000 2.978 207 T HA 0.549 4.898 4.350 -0.000 0.000 0.278 207 T C 0.578 175.377 174.700 0.164 0.000 0.945 207 T CA 0.107 62.315 62.100 0.179 0.000 1.070 207 T CB -1.040 67.930 68.868 0.169 0.000 0.948 207 T HN 0.892 nan 8.240 nan 0.000 0.617 208 R N 2.244 122.833 120.500 0.148 0.000 2.428 208 R HA 0.781 5.121 4.340 -0.000 0.000 0.294 208 R C -0.463 175.826 176.300 -0.019 0.000 1.000 208 R CA -0.679 55.454 56.100 0.055 0.000 0.960 208 R CB 0.417 30.726 30.300 0.015 0.000 1.076 208 R HN 0.950 nan 8.270 nan 0.000 0.475 209 H N 2.296 121.250 119.070 -0.193 0.000 3.114 209 H HA 0.233 4.788 4.556 -0.000 0.000 0.325 209 H C -2.469 172.662 175.328 -0.329 0.000 1.206 209 H CA -1.410 54.433 56.048 -0.341 0.000 1.316 209 H CB 2.550 32.132 29.762 -0.300 0.000 1.981 209 H HN 0.363 nan 8.280 nan 0.000 0.527 210 P HA -0.120 nan 4.420 nan 0.000 0.217 210 P C 0.574 177.608 177.300 -0.443 0.000 1.151 210 P CA 1.551 64.307 63.100 -0.574 0.000 0.849 210 P CB 0.031 31.088 31.700 -1.072 0.000 0.787 211 F N -2.165 117.928 119.950 0.238 0.000 2.647 211 F HA 0.284 4.811 4.527 -0.000 0.000 0.300 211 F C 0.754 176.520 175.800 -0.057 0.000 1.106 211 F CA -0.386 57.638 58.000 0.039 0.000 1.313 211 F CB -0.460 38.529 39.000 -0.019 0.000 1.007 211 F HN -0.192 nan 8.300 nan 0.000 0.536 212 L N 0.151 121.409 121.223 0.058 0.000 2.346 212 L HA 0.408 4.747 4.340 -0.000 0.000 0.276 212 L C 0.223 177.111 176.870 0.031 0.000 1.006 212 L CA -0.688 54.148 54.840 -0.006 0.000 0.817 212 L CB 1.972 44.017 42.059 -0.023 0.000 1.272 212 L HN -0.149 nan 8.230 nan 0.000 0.421 213 T N 2.693 117.265 114.554 0.030 0.000 2.829 213 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 213 T C 0.391 175.152 174.700 0.101 0.000 0.970 213 T CA -0.283 61.861 62.100 0.073 0.000 1.168 213 T CB 0.712 69.623 68.868 0.072 0.000 0.911 213 T HN 0.625 nan 8.240 nan 0.000 0.535 214 A N 3.757 126.642 122.820 0.108 0.000 2.354 214 A HA 0.558 4.878 4.320 -0.000 0.000 0.269 214 A C 0.058 177.727 177.584 0.141 0.000 1.109 214 A CA -0.711 51.388 52.037 0.104 0.000 0.800 214 A CB 0.218 19.264 19.000 0.077 0.000 1.045 214 A HN 0.770 nan 8.150 nan 0.000 0.489 215 L N 1.930 123.228 121.223 0.126 0.000 2.319 215 L HA 0.356 4.696 4.340 -0.000 0.000 0.280 215 L C 0.996 177.920 176.870 0.091 0.000 1.099 215 L CA 0.311 55.239 54.840 0.147 0.000 0.828 215 L CB 0.613 42.766 42.059 0.156 0.000 1.150 215 L HN 0.747 nan 8.230 nan 0.000 0.442 216 K N 4.017 124.441 120.400 0.040 0.000 2.172 216 K HA 0.166 4.485 4.320 -0.000 0.000 0.203 216 K C -0.579 175.813 176.600 -0.346 0.000 1.040 216 K CA 1.097 57.242 56.287 -0.235 0.000 0.974 216 K CB 0.101 32.362 32.500 -0.398 0.000 0.857 216 K HN 0.674 nan 8.250 nan 0.000 0.464 217 Y N -1.019 119.364 120.300 0.137 0.000 2.553 217 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 217 Y C -0.699 175.320 175.900 0.198 0.000 1.019 217 Y CA -1.468 56.729 58.100 0.162 0.000 1.032 217 Y CB 2.347 40.912 38.460 0.175 0.000 1.284 217 Y HN -0.039 nan 8.280 nan 0.000 0.466 218 A N 3.174 126.212 122.820 0.365 0.000 2.385 218 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 218 A C -1.567 176.113 177.584 0.160 0.000 1.094 218 A CA -0.535 51.581 52.037 0.132 0.000 0.729 218 A CB 0.265 19.368 19.000 0.171 0.000 1.194 218 A HN 0.662 nan 8.150 nan 0.000 0.442 219 F N -0.687 119.155 119.950 -0.180 0.000 2.626 219 F HA 0.899 5.426 4.527 -0.000 0.000 0.311 219 F C -0.348 175.342 175.800 -0.184 0.000 1.088 219 F CA -0.692 57.229 58.000 -0.131 0.000 0.949 219 F CB 1.135 40.091 39.000 -0.073 0.000 1.322 219 F HN 0.760 nan 8.300 nan 0.000 0.461 220 Q N 0.425 120.216 119.800 -0.016 0.000 2.345 220 Q HA 0.794 5.134 4.340 -0.000 0.000 0.268 220 Q C -0.425 175.590 176.000 0.025 0.000 1.054 220 Q CA -0.469 55.263 55.803 -0.118 0.000 0.835 220 Q CB 1.504 30.195 28.738 -0.079 0.000 1.339 220 Q HN 1.151 nan 8.270 nan 0.000 0.447 221 T N -3.197 111.341 114.554 -0.027 0.000 2.844 221 T HA 0.391 4.741 4.350 -0.000 0.000 0.274 221 T C 1.075 175.809 174.700 0.056 0.000 0.991 221 T CA 0.437 62.577 62.100 0.067 0.000 0.983 221 T CB 0.659 69.566 68.868 0.065 0.000 1.310 221 T HN 0.835 nan 8.240 nan 0.000 0.596 222 H N 1.141 120.212 119.070 0.003 0.000 2.265 222 H HA -0.105 4.451 4.556 -0.000 0.000 0.293 222 H C 1.093 176.412 175.328 -0.014 0.000 1.089 222 H CA 2.878 58.924 56.048 -0.004 0.000 1.244 222 H CB -0.172 29.589 29.762 -0.001 0.000 1.355 222 H HN 0.795 nan 8.280 nan 0.000 0.485 223 D N -0.967 119.343 120.400 -0.150 0.000 2.720 223 D HA 0.151 4.791 4.640 -0.000 0.000 0.285 223 D C -0.444 175.798 176.300 -0.097 0.000 1.359 223 D CA -0.386 53.496 54.000 -0.196 0.000 0.818 223 D CB 0.358 41.067 40.800 -0.152 0.000 1.108 223 D HN 0.088 nan 8.370 nan 0.000 0.474 224 R N 0.119 120.563 120.500 -0.093 0.000 2.698 224 R HA 0.477 4.817 4.340 -0.000 0.000 0.275 224 R C -1.292 174.900 176.300 -0.179 0.000 1.001 224 R CA -0.912 55.121 56.100 -0.111 0.000 0.896 224 R CB 1.819 32.060 30.300 -0.099 0.000 1.218 224 R HN 0.023 nan 8.270 nan 0.000 0.462 225 L N 1.472 122.574 121.223 -0.202 0.000 2.307 225 L HA 0.521 4.860 4.340 -0.000 0.000 0.284 225 L C -0.605 175.951 176.870 -0.522 0.000 1.023 225 L CA -0.672 53.969 54.840 -0.330 0.000 0.810 225 L CB 1.434 43.410 42.059 -0.138 0.000 1.231 225 L HN 0.645 nan 8.230 nan 0.000 0.423 226 C N 3.731 122.475 119.300 -0.928 0.000 2.441 226 C HA 0.656 5.115 4.460 -0.000 0.000 0.318 226 C C -0.655 173.665 174.990 -1.117 0.000 1.222 226 C CA -0.940 57.479 59.018 -0.998 0.000 1.474 226 C CB 0.755 27.574 27.740 -1.535 0.000 2.125 226 C HN 0.532 nan 8.230 nan 0.000 0.479 227 F N 2.000 121.826 119.950 -0.206 0.000 2.577 227 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 227 F C -0.001 175.791 175.800 -0.015 0.000 1.145 227 F CA -0.678 57.290 58.000 -0.052 0.000 0.996 227 F CB 1.128 40.123 39.000 -0.007 0.000 1.248 227 F HN 0.254 nan 8.300 nan 0.000 0.447 228 V N 5.182 125.199 119.914 0.171 0.000 2.408 228 V HA 0.376 4.496 4.120 -0.000 0.000 0.267 228 V C 0.160 176.367 176.094 0.188 0.000 1.047 228 V CA -0.098 62.264 62.300 0.103 0.000 0.937 228 V CB 0.668 32.544 31.823 0.089 0.000 0.999 228 V HN 0.690 nan 8.190 nan 0.000 0.472 229 M N 2.737 122.496 119.600 0.264 0.000 2.464 229 M HA 0.510 4.990 4.480 -0.000 0.000 0.308 229 M C 0.252 176.837 176.300 0.476 0.000 1.127 229 M CA -0.541 54.972 55.300 0.356 0.000 0.913 229 M CB 1.865 34.685 32.600 0.368 0.000 1.689 229 M HN 0.683 nan 8.290 nan 0.000 0.445 230 E N 1.399 121.848 120.200 0.415 0.000 2.558 230 E HA -0.051 4.298 4.350 -0.000 0.000 0.255 230 E C -1.716 175.096 176.600 0.354 0.000 0.968 230 E CA 0.601 57.179 56.400 0.297 0.000 0.939 230 E CB 0.101 29.915 29.700 0.190 0.000 0.921 230 E HN 0.514 nan 8.360 nan 0.000 0.477 231 Y N 1.966 122.347 120.300 0.135 0.000 2.342 231 Y HA 0.517 5.067 4.550 -0.000 0.000 0.338 231 Y C 0.604 176.631 175.900 0.212 0.000 0.965 231 Y CA -0.938 57.286 58.100 0.208 0.000 1.159 231 Y CB 0.978 39.504 38.460 0.111 0.000 1.157 231 Y HN 0.806 nan 8.280 nan 0.000 0.486 232 A N 4.959 127.627 122.820 -0.253 0.000 2.498 232 A HA 0.053 4.373 4.320 -0.000 0.000 0.239 232 A C 0.892 178.365 177.584 -0.186 0.000 1.068 232 A CA 0.311 52.249 52.037 -0.164 0.000 0.766 232 A CB 0.112 19.032 19.000 -0.134 0.000 1.003 232 A HN 1.053 nan 8.150 nan 0.000 0.497 233 N N 1.380 120.090 118.700 0.016 0.000 2.333 233 N HA -0.000 4.740 4.740 -0.000 0.000 0.178 233 N C 1.159 176.680 175.510 0.019 0.000 1.018 233 N CA 0.402 53.500 53.050 0.081 0.000 0.882 233 N CB -0.036 38.512 38.487 0.102 0.000 0.984 233 N HN 0.813 nan 8.380 nan 0.000 0.434 234 G N -0.134 108.640 108.800 -0.043 0.000 2.594 234 G HA2 0.354 4.314 3.960 -0.000 0.000 0.243 234 G HA3 0.354 4.314 3.960 -0.000 0.000 0.243 234 G C 0.392 175.049 174.900 -0.405 0.000 1.229 234 G CA -0.370 44.601 45.100 -0.214 0.000 0.843 234 G HN 0.193 nan 8.290 nan 0.000 0.578 235 G N -0.165 108.069 108.800 -0.944 0.000 2.631 235 G HA2 0.413 4.373 3.960 -0.000 0.000 0.271 235 G HA3 0.413 4.373 3.960 -0.000 0.000 0.271 235 G C 0.325 175.119 174.900 -0.177 0.000 1.302 235 G CA -0.425 44.319 45.100 -0.594 0.000 1.002 235 G HN 0.732 nan 8.290 nan 0.000 0.519 236 E N 0.010 120.161 120.200 -0.081 0.000 2.354 236 E HA 0.042 4.392 4.350 -0.000 0.000 0.269 236 E C 1.066 177.718 176.600 0.086 0.000 1.036 236 E CA -0.829 55.602 56.400 0.052 0.000 0.876 236 E CB 1.499 31.284 29.700 0.141 0.000 1.009 236 E HN 0.195 nan 8.360 nan 0.000 0.416 237 L N 2.776 124.066 121.223 0.112 0.000 2.013 237 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 237 L C 2.056 178.981 176.870 0.092 0.000 1.073 237 L CA 1.765 56.677 54.840 0.120 0.000 0.753 237 L CB -1.017 41.046 42.059 0.006 0.000 0.890 237 L HN 0.746 nan 8.230 nan 0.000 0.432 238 F N -0.517 119.442 119.950 0.014 0.000 2.115 238 F HA -0.351 4.176 4.527 -0.000 0.000 0.300 238 F C 2.290 178.088 175.800 -0.004 0.000 1.092 238 F CA 1.981 59.975 58.000 -0.010 0.000 1.245 238 F CB -0.798 38.211 39.000 0.014 0.000 0.995 238 F HN 0.265 nan 8.300 nan 0.000 0.481 239 F N 0.629 120.389 119.950 -0.317 0.000 2.095 239 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 239 F C 2.457 178.008 175.800 -0.416 0.000 1.104 239 F CA 2.485 60.241 58.000 -0.406 0.000 1.232 239 F CB -1.138 37.683 39.000 -0.300 0.000 0.987 239 F HN 0.109 nan 8.300 nan 0.000 0.475 240 H N -0.778 118.125 119.070 -0.278 0.000 2.423 240 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 240 H C 1.983 177.112 175.328 -0.331 0.000 1.075 240 H CA 1.298 57.131 56.048 -0.357 0.000 1.342 240 H CB -0.231 29.444 29.762 -0.145 0.000 1.395 240 H HN 0.340 nan 8.280 nan 0.000 0.530 241 L N 0.304 121.339 121.223 -0.313 0.000 2.093 241 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 241 L C 2.087 178.596 176.870 -0.600 0.000 1.085 241 L CA 1.330 55.752 54.840 -0.697 0.000 0.755 241 L CB -0.480 41.188 42.059 -0.652 0.000 0.904 241 L HN 0.062 nan 8.230 nan 0.000 0.435 242 S N -0.260 115.033 115.700 -0.680 0.000 2.359 242 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 242 S C 2.021 176.373 174.600 -0.413 0.000 1.035 242 S CA 1.625 59.472 58.200 -0.587 0.000 1.018 242 S CB -0.332 62.439 63.200 -0.716 0.000 0.876 242 S HN 0.457 nan 8.310 nan 0.000 0.448 243 R N 1.027 121.251 120.500 -0.459 0.000 2.073 243 R HA -0.052 4.287 4.340 -0.000 0.000 0.234 243 R C 2.751 178.927 176.300 -0.207 0.000 1.134 243 R CA 1.651 57.556 56.100 -0.326 0.000 0.952 243 R CB -0.526 29.541 30.300 -0.388 0.000 0.850 243 R HN 0.592 nan 8.270 nan 0.000 0.433 244 E N 0.773 120.859 120.200 -0.190 0.000 2.371 244 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 244 E C 1.454 177.963 176.600 -0.152 0.000 1.012 244 E CA 0.916 57.259 56.400 -0.094 0.000 0.860 244 E CB -0.349 29.410 29.700 0.098 0.000 0.811 244 E HN 0.333 nan 8.360 nan 0.000 0.502 245 R N -2.876 117.477 120.500 -0.246 0.000 3.702 245 R HA -0.203 4.137 4.340 -0.000 0.000 0.318 245 R C 0.353 176.494 176.300 -0.266 0.000 0.704 245 R CA 2.709 58.672 56.100 -0.228 0.000 1.693 245 R CB -2.318 27.898 30.300 -0.140 0.000 1.795 245 R HN 1.458 nan 8.270 nan 0.000 0.489 246 V N -1.639 118.125 119.914 -0.250 0.000 3.147 246 V HA 0.634 4.753 4.120 -0.000 0.000 0.299 246 V C -0.944 175.109 176.094 -0.068 0.000 1.302 246 V CA -0.643 61.520 62.300 -0.227 0.000 1.015 246 V CB 1.401 33.150 31.823 -0.124 0.000 1.086 246 V HN 0.089 nan 8.190 nan 0.000 0.437 247 F N 1.973 121.900 119.950 -0.038 0.000 2.470 247 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 247 F C 1.184 176.976 175.800 -0.013 0.000 1.072 247 F CA -0.868 57.127 58.000 -0.009 0.000 0.989 247 F CB 2.051 41.089 39.000 0.064 0.000 1.193 247 F HN 0.711 nan 8.300 nan 0.000 0.481 248 T N -1.635 113.030 114.554 0.185 0.000 2.926 248 T HA 0.096 4.446 4.350 -0.000 0.000 0.307 248 T C 0.967 175.719 174.700 0.085 0.000 1.059 248 T CA -0.442 61.701 62.100 0.072 0.000 1.122 248 T CB 0.555 69.425 68.868 0.003 0.000 0.972 248 T HN 0.678 nan 8.240 nan 0.000 0.545 249 E N 0.606 120.846 120.200 0.066 0.000 2.219 249 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 249 E C 1.816 178.465 176.600 0.082 0.000 0.998 249 E CA 1.345 57.819 56.400 0.122 0.000 0.818 249 E CB 0.006 29.772 29.700 0.110 0.000 0.741 249 E HN 0.829 nan 8.360 nan 0.000 0.477 250 E N 0.957 121.143 120.200 -0.023 0.000 2.076 250 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 250 E C 1.939 178.497 176.600 -0.070 0.000 0.979 250 E CA 1.039 57.387 56.400 -0.087 0.000 0.807 250 E CB -0.001 29.628 29.700 -0.118 0.000 0.761 250 E HN 0.040 nan 8.360 nan 0.000 0.454 251 R N 0.215 120.658 120.500 -0.095 0.000 2.081 251 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 251 R C 2.061 178.294 176.300 -0.112 0.000 1.131 251 R CA 1.767 57.725 56.100 -0.237 0.000 0.960 251 R CB -0.637 29.492 30.300 -0.285 0.000 0.856 251 R HN 0.185 nan 8.270 nan 0.000 0.436 252 A N 0.746 123.657 122.820 0.152 0.000 1.898 252 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 252 A C 2.257 180.023 177.584 0.304 0.000 1.181 252 A CA 1.436 53.663 52.037 0.317 0.000 0.620 252 A CB -0.645 18.524 19.000 0.283 0.000 0.819 252 A HN 0.447 nan 8.150 nan 0.000 0.442 253 R N -1.641 119.037 120.500 0.297 0.000 2.105 253 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 253 R C 1.906 178.378 176.300 0.286 0.000 1.135 253 R CA 1.840 58.149 56.100 0.349 0.000 0.967 253 R CB -0.449 29.819 30.300 -0.054 0.000 0.861 253 R HN 0.493 nan 8.270 nan 0.000 0.442 254 F N 0.547 120.457 119.950 -0.066 0.000 2.031 254 F HA -0.247 4.280 4.527 -0.000 0.000 0.295 254 F C 1.575 177.309 175.800 -0.110 0.000 1.133 254 F CA 1.637 59.520 58.000 -0.194 0.000 1.188 254 F CB -0.740 37.977 39.000 -0.472 0.000 0.974 254 F HN -0.021 nan 8.300 nan 0.000 0.473 255 Y N 0.577 120.900 120.300 0.037 0.000 2.181 255 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 255 Y C 2.809 178.676 175.900 -0.055 0.000 1.146 255 Y CA 1.049 59.095 58.100 -0.090 0.000 1.164 255 Y CB -1.592 36.913 38.460 0.075 0.000 0.982 255 Y HN 0.164 nan 8.280 nan 0.000 0.515 256 G N -0.560 108.411 108.800 0.284 0.000 2.448 256 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 256 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 256 G C 1.877 176.951 174.900 0.290 0.000 1.127 256 G CA 0.983 46.283 45.100 0.332 0.000 0.766 256 G HN 0.493 nan 8.290 nan 0.000 0.552 257 A N 0.888 123.834 122.820 0.210 0.000 1.929 257 A HA 0.084 4.403 4.320 -0.000 0.000 0.216 257 A C 2.141 179.704 177.584 -0.035 0.000 1.176 257 A CA 1.547 53.623 52.037 0.066 0.000 0.628 257 A CB -0.220 18.720 19.000 -0.099 0.000 0.816 257 A HN 0.429 nan 8.150 nan 0.000 0.444 258 E N -0.266 119.713 120.200 -0.367 0.000 2.208 258 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 258 E C 1.747 178.140 176.600 -0.346 0.000 0.988 258 E CA 0.848 56.797 56.400 -0.751 0.000 0.828 258 E CB -0.209 28.596 29.700 -1.491 0.000 0.763 258 E HN 0.699 nan 8.360 nan 0.000 0.478 259 I N 0.632 121.105 120.570 -0.162 0.000 2.233 259 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 259 I C 2.365 178.454 176.117 -0.046 0.000 1.093 259 I CA 0.605 61.848 61.300 -0.094 0.000 1.380 259 I CB -0.195 37.784 38.000 -0.035 0.000 1.067 259 I HN -0.060 nan 8.210 nan 0.000 0.413 260 V N 0.224 120.165 119.914 0.044 0.000 2.380 260 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 260 V C 2.629 178.719 176.094 -0.007 0.000 1.063 260 V CA 2.288 64.633 62.300 0.075 0.000 1.055 260 V CB -0.691 31.082 31.823 -0.083 0.000 0.657 260 V HN 0.459 nan 8.190 nan 0.000 0.455 261 S N -0.337 115.406 115.700 0.070 0.000 2.348 261 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 261 S C 2.181 176.857 174.600 0.126 0.000 1.033 261 S CA 1.669 59.985 58.200 0.192 0.000 1.010 261 S CB -0.392 63.088 63.200 0.467 0.000 0.891 261 S HN 0.638 nan 8.310 nan 0.000 0.442 262 A N 1.191 123.945 122.820 -0.110 0.000 1.940 262 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 262 A C 2.207 179.604 177.584 -0.312 0.000 1.176 262 A CA 1.475 53.158 52.037 -0.589 0.000 0.631 262 A CB -0.745 17.953 19.000 -0.502 0.000 0.814 262 A HN 0.590 nan 8.150 nan 0.000 0.446 263 L N -1.056 119.997 121.223 -0.283 0.000 2.156 263 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 263 L C 2.597 179.199 176.870 -0.446 0.000 1.095 263 L CA 1.473 56.027 54.840 -0.477 0.000 0.770 263 L CB -0.384 41.239 42.059 -0.727 0.000 0.914 263 L HN 0.621 nan 8.230 nan 0.000 0.439 264 E N -0.299 119.821 120.200 -0.135 0.000 2.150 264 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 264 E C 2.155 178.789 176.600 0.056 0.000 0.985 264 E CA 1.079 57.468 56.400 -0.019 0.000 0.814 264 E CB -0.059 29.639 29.700 -0.003 0.000 0.752 264 E HN 0.420 nan 8.360 nan 0.000 0.466 265 Y N 1.049 121.344 120.300 -0.009 0.000 2.163 265 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 265 Y C 2.001 177.931 175.900 0.050 0.000 1.136 265 Y CA 1.540 59.680 58.100 0.068 0.000 1.147 265 Y CB -0.149 38.444 38.460 0.221 0.000 0.987 265 Y HN 0.021 nan 8.280 nan 0.000 0.509 266 L N -1.084 120.178 121.223 0.066 0.000 2.046 266 L HA -0.285 4.055 4.340 -0.000 0.000 0.208 266 L C 2.352 179.292 176.870 0.116 0.000 1.077 266 L CA 1.738 56.617 54.840 0.064 0.000 0.747 266 L CB -0.784 41.335 42.059 0.099 0.000 0.896 266 L HN 0.357 nan 8.230 nan 0.000 0.432 267 H N -0.889 118.152 119.070 -0.048 0.000 2.457 267 H HA -0.112 4.444 4.556 -0.000 0.000 0.294 267 H C 2.532 177.830 175.328 -0.049 0.000 1.064 267 H CA 1.045 57.075 56.048 -0.030 0.000 1.330 267 H CB 0.162 29.939 29.762 0.024 0.000 1.395 267 H HN 0.443 nan 8.280 nan 0.000 0.541 268 S N 0.628 116.346 115.700 0.029 0.000 2.423 268 S HA -0.115 4.354 4.470 -0.000 0.000 0.231 268 S C 2.101 176.634 174.600 -0.112 0.000 1.014 268 S CA 0.974 59.136 58.200 -0.063 0.000 0.965 268 S CB -0.303 62.806 63.200 -0.150 0.000 0.785 268 S HN 0.499 nan 8.310 nan 0.000 0.495 269 R N 0.854 121.267 120.500 -0.145 0.000 2.480 269 R HA 0.293 4.632 4.340 -0.000 0.000 0.277 269 R C 0.544 176.813 176.300 -0.052 0.000 1.008 269 R CA 0.493 56.521 56.100 -0.121 0.000 1.090 269 R CB -1.612 28.591 30.300 -0.161 0.000 1.234 269 R HN 0.569 nan 8.270 nan 0.000 0.549 270 D N -0.690 119.691 120.400 -0.032 0.000 2.945 270 D HA -0.121 4.519 4.640 -0.000 0.000 0.225 270 D C -0.891 175.391 176.300 -0.029 0.000 1.158 270 D CA 1.310 55.291 54.000 -0.031 0.000 0.805 270 D CB -1.119 39.662 40.800 -0.030 0.000 1.098 270 D HN 0.320 nan 8.370 nan 0.000 0.426 271 V N 1.127 121.041 119.914 0.000 0.000 2.398 271 V HA 0.379 4.498 4.120 -0.000 0.000 0.286 271 V C 0.669 176.791 176.094 0.047 0.000 1.026 271 V CA -0.684 61.628 62.300 0.021 0.000 0.868 271 V CB 2.084 33.939 31.823 0.053 0.000 0.982 271 V HN -0.069 nan 8.190 nan 0.000 0.443 272 V N 5.283 125.196 119.914 -0.002 0.000 2.370 272 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 272 V C 0.460 176.593 176.094 0.066 0.000 1.029 272 V CA -0.215 62.083 62.300 -0.005 0.000 0.870 272 V CB 1.177 32.971 31.823 -0.049 0.000 0.984 272 V HN 0.886 nan 8.190 nan 0.000 0.451 273 Y N 4.554 124.852 120.300 -0.002 0.000 2.314 273 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 273 Y C 2.048 177.936 175.900 -0.021 0.000 1.129 273 Y CA 1.541 59.627 58.100 -0.024 0.000 1.201 273 Y CB 0.033 38.468 38.460 -0.043 0.000 0.999 273 Y HN 0.716 nan 8.280 nan 0.000 0.541 274 R N -1.349 119.180 120.500 0.048 0.000 4.037 274 R HA -0.240 4.099 4.340 -0.000 0.000 0.418 274 R C -0.423 175.912 176.300 0.059 0.000 0.701 274 R CA 1.663 57.792 56.100 0.049 0.000 1.660 274 R CB -1.841 28.385 30.300 -0.124 0.000 2.238 274 R HN 0.347 nan 8.270 nan 0.000 0.429 275 D N 0.569 120.963 120.400 -0.009 0.000 2.892 275 D HA 0.188 4.828 4.640 -0.000 0.000 0.291 275 D C -0.169 176.293 176.300 0.270 0.000 1.341 275 D CA -0.161 53.886 54.000 0.079 0.000 0.844 275 D CB 0.304 41.053 40.800 -0.084 0.000 1.093 275 D HN 0.063 nan 8.370 nan 0.000 0.480 276 I N 2.266 123.003 120.570 0.279 0.000 2.421 276 I HA 0.097 4.266 4.170 -0.000 0.000 0.291 276 I C 0.337 176.521 176.117 0.113 0.000 1.089 276 I CA 0.065 61.466 61.300 0.168 0.000 1.354 276 I CB -0.468 37.580 38.000 0.079 0.000 1.413 276 I HN 0.055 nan 8.210 nan 0.000 0.513 277 K N 4.739 125.187 120.400 0.080 0.000 2.598 277 K HA 0.295 4.615 4.320 -0.000 0.000 0.271 277 K C 0.298 176.916 176.600 0.030 0.000 0.947 277 K CA -0.866 55.450 56.287 0.049 0.000 0.854 277 K CB 1.122 33.662 32.500 0.068 0.000 1.401 277 K HN 0.149 nan 8.250 nan 0.000 0.415 278 L N 1.286 122.518 121.223 0.015 0.000 2.058 278 L HA -0.356 3.984 4.340 -0.000 0.000 0.226 278 L C 1.962 178.863 176.870 0.052 0.000 1.089 278 L CA 2.482 57.343 54.840 0.034 0.000 0.799 278 L CB -0.186 41.900 42.059 0.046 0.000 0.900 278 L HN 1.010 nan 8.230 nan 0.000 0.442 279 E N -0.989 119.228 120.200 0.029 0.000 2.338 279 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 279 E C 1.060 177.684 176.600 0.040 0.000 1.007 279 E CA 0.812 57.232 56.400 0.034 0.000 0.849 279 E CB -0.620 29.078 29.700 -0.004 0.000 0.774 279 E HN 0.580 nan 8.360 nan 0.000 0.506 280 N N 0.598 119.314 118.700 0.026 0.000 2.314 280 N HA 0.162 4.901 4.740 -0.000 0.000 0.200 280 N C -0.260 175.226 175.510 -0.041 0.000 1.135 280 N CA 0.145 53.192 53.050 -0.005 0.000 0.835 280 N CB 0.487 39.004 38.487 0.050 0.000 0.989 280 N HN 0.199 nan 8.380 nan 0.000 0.478 281 L N 0.841 122.055 121.223 -0.015 0.000 2.305 281 L HA 0.510 4.849 4.340 -0.000 0.000 0.284 281 L C -0.062 176.799 176.870 -0.016 0.000 1.013 281 L CA -0.167 54.654 54.840 -0.032 0.000 0.819 281 L CB 1.593 43.630 42.059 -0.037 0.000 1.227 281 L HN -0.217 nan 8.230 nan 0.000 0.417 282 M N 3.129 122.709 119.600 -0.034 0.000 2.644 282 M HA 0.510 4.990 4.480 -0.000 0.000 0.304 282 M C -1.397 174.907 176.300 0.006 0.000 1.215 282 M CA -0.968 54.320 55.300 -0.020 0.000 0.871 282 M CB 2.921 35.477 32.600 -0.072 0.000 1.740 282 M HN 0.259 nan 8.290 nan 0.000 0.464 283 L N 2.013 123.255 121.223 0.033 0.000 2.317 283 L HA 0.385 4.724 4.340 -0.000 0.000 0.281 283 L C -0.299 176.606 176.870 0.058 0.000 1.024 283 L CA -0.197 54.693 54.840 0.082 0.000 0.810 283 L CB 1.291 43.422 42.059 0.120 0.000 1.240 283 L HN 0.619 nan 8.230 nan 0.000 0.427 284 D N 2.473 122.939 120.400 0.110 0.000 2.423 284 D HA 0.270 4.910 4.640 -0.000 0.000 0.255 284 D C 1.034 177.383 176.300 0.081 0.000 1.174 284 D CA 0.158 54.214 54.000 0.094 0.000 1.008 284 D CB 0.561 41.446 40.800 0.142 0.000 1.101 284 D HN 0.393 nan 8.370 nan 0.000 0.516 285 K N 0.164 120.611 120.400 0.077 0.000 2.189 285 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 285 K C 1.355 177.973 176.600 0.031 0.000 1.046 285 K CA 2.303 58.627 56.287 0.062 0.000 0.928 285 K CB -1.026 31.515 32.500 0.068 0.000 0.720 285 K HN 0.621 nan 8.250 nan 0.000 0.458 286 D N -2.031 118.399 120.400 0.049 0.000 2.350 286 D HA 0.177 4.816 4.640 -0.000 0.000 0.213 286 D C 1.138 177.370 176.300 -0.115 0.000 1.031 286 D CA 1.016 55.007 54.000 -0.014 0.000 0.861 286 D CB 0.564 41.403 40.800 0.066 0.000 0.926 286 D HN 0.658 nan 8.370 nan 0.000 0.520 287 G N 0.877 109.660 108.800 -0.028 0.000 2.134 287 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.209 287 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.209 287 G C -0.104 174.869 174.900 0.122 0.000 0.993 287 G CA -0.406 44.693 45.100 -0.001 0.000 0.669 287 G HN 0.432 nan 8.290 nan 0.000 0.519 288 H N -0.519 118.713 119.070 0.269 0.000 2.487 288 H HA 0.578 5.133 4.556 -0.000 0.000 0.333 288 H C 1.023 176.520 175.328 0.282 0.000 1.114 288 H CA -0.691 55.568 56.048 0.353 0.000 1.310 288 H CB 1.322 31.300 29.762 0.360 0.000 1.462 288 H HN 0.237 nan 8.280 nan 0.000 0.516 289 I N 2.469 123.255 120.570 0.359 0.000 2.813 289 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 289 I C -0.139 176.115 176.117 0.230 0.000 1.196 289 I CA 0.530 61.944 61.300 0.190 0.000 1.421 289 I CB 0.402 38.420 38.000 0.031 0.000 1.365 289 I HN 0.461 nan 8.210 nan 0.000 0.591 290 K N 6.598 127.067 120.400 0.115 0.000 2.637 290 K HA 0.482 4.801 4.320 -0.000 0.000 0.248 290 K C -1.078 175.512 176.600 -0.018 0.000 0.971 290 K CA -0.302 56.034 56.287 0.082 0.000 0.858 290 K CB 1.042 33.578 32.500 0.060 0.000 1.170 290 K HN 0.335 nan 8.250 nan 0.000 0.443 291 I N 3.558 124.098 120.570 -0.050 0.000 2.441 291 I HA 0.242 4.411 4.170 -0.000 0.000 0.287 291 I C 0.674 176.705 176.117 -0.143 0.000 1.049 291 I CA -0.249 60.974 61.300 -0.128 0.000 1.381 291 I CB 1.160 39.008 38.000 -0.253 0.000 1.409 291 I HN 0.655 nan 8.210 nan 0.000 0.523 292 T N 0.314 114.745 114.554 -0.205 0.000 2.926 292 T HA 0.368 4.717 4.350 -0.000 0.000 0.289 292 T C -0.403 174.141 174.700 -0.261 0.000 1.054 292 T CA -0.741 61.100 62.100 -0.431 0.000 1.015 292 T CB 2.362 70.584 68.868 -1.076 0.000 1.167 292 T HN 0.503 nan 8.240 nan 0.000 0.526 293 D N -0.089 120.119 120.400 -0.320 0.000 2.963 293 D HA 0.368 5.008 4.640 -0.000 0.000 0.361 293 D C -0.447 175.968 176.300 0.191 0.000 1.317 293 D CA -0.838 53.145 54.000 -0.027 0.000 0.832 293 D CB -0.522 40.297 40.800 0.032 0.000 1.135 293 D HN 0.553 nan 8.370 nan 0.000 0.476 294 F N -0.202 119.794 119.950 0.077 0.000 2.812 294 F HA 0.619 5.145 4.527 -0.000 0.000 0.156 294 F C 1.438 177.266 175.800 0.046 0.000 1.267 294 F CA -0.765 57.274 58.000 0.065 0.000 0.923 294 F CB 0.614 39.672 39.000 0.097 0.000 2.108 294 F HN 0.057 nan 8.300 nan 0.000 0.583 295 G N 0.340 109.321 108.800 0.301 0.000 3.561 295 G HA2 0.427 4.386 3.960 -0.000 0.000 0.248 295 G HA3 0.427 4.386 3.960 -0.000 0.000 0.248 295 G C -1.039 173.940 174.900 0.132 0.000 3.909 295 G CA -0.075 45.117 45.100 0.153 0.000 0.463 295 G HN 0.545 nan 8.290 nan 0.000 0.270 296 L N 0.193 121.494 121.223 0.131 0.000 2.946 296 L HA 0.963 5.303 4.340 -0.000 0.000 0.189 296 L C 1.104 177.995 176.870 0.034 0.000 1.249 296 L CA -0.340 54.562 54.840 0.104 0.000 1.098 296 L CB 0.183 42.325 42.059 0.138 0.000 2.064 296 L HN 0.905 nan 8.230 nan 0.000 0.522 312 G N 0.782 109.587 108.800 0.009 0.000 3.709 312 G HA2 0.461 4.420 3.960 -0.000 0.000 0.272 312 G HA3 0.461 4.420 3.960 -0.000 0.000 0.272 312 G C 0.179 175.065 174.900 -0.023 0.000 1.259 312 G CA 0.783 45.891 45.100 0.013 0.000 1.512 312 G HN 1.245 nan 8.290 nan 0.000 0.625 313 T N 1.407 115.930 114.554 -0.052 0.000 2.771 313 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 313 T C -2.300 172.337 174.700 -0.105 0.000 0.954 313 T CA -1.685 60.361 62.100 -0.090 0.000 1.045 313 T CB 0.952 69.758 68.868 -0.102 0.000 0.917 313 T HN 0.003 nan 8.240 nan 0.000 0.484 314 P HA 0.073 nan 4.420 nan 0.000 0.258 314 P C -0.439 176.894 177.300 0.054 0.000 1.172 314 P CA 0.201 63.169 63.100 -0.220 0.000 0.762 314 P CB 0.207 31.739 31.700 -0.281 0.000 0.764 315 E N 2.449 122.667 120.200 0.031 0.000 2.289 315 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 315 E C -0.935 175.754 176.600 0.149 0.000 1.032 315 E CA -0.409 56.061 56.400 0.118 0.000 0.854 315 E CB 0.327 30.071 29.700 0.073 0.000 1.046 315 E HN 0.364 nan 8.360 nan 0.000 0.409 316 Y N 4.660 125.038 120.300 0.130 0.000 2.836 316 Y HA 0.217 4.767 4.550 -0.000 0.000 0.359 316 Y C -0.721 175.397 175.900 0.364 0.000 1.060 316 Y CA -0.674 57.571 58.100 0.242 0.000 1.161 316 Y CB 0.327 38.913 38.460 0.210 0.000 1.225 316 Y HN 0.459 nan 8.280 nan 0.000 0.621 317 L N 1.611 122.990 121.223 0.261 0.000 2.439 317 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 317 L C 0.836 177.578 176.870 -0.214 0.000 1.179 317 L CA -0.350 54.546 54.840 0.094 0.000 0.828 317 L CB 0.343 42.401 42.059 -0.002 0.000 1.106 317 L HN 0.507 nan 8.230 nan 0.000 0.467 318 A N 4.808 127.269 122.820 -0.597 0.000 2.498 318 A HA 0.322 4.642 4.320 -0.000 0.000 0.239 318 A C -1.472 175.596 177.584 -0.859 0.000 1.068 318 A CA -0.715 50.510 52.037 -1.354 0.000 0.766 318 A CB -0.441 18.015 19.000 -0.906 0.000 1.003 318 A HN 0.740 nan 8.150 nan 0.000 0.497 319 P HA -0.256 nan 4.420 nan 0.000 0.216 319 P C 1.364 178.430 177.300 -0.389 0.000 1.157 319 P CA 1.871 64.647 63.100 -0.539 0.000 0.880 319 P CB 0.073 31.505 31.700 -0.446 0.000 0.791 320 E N -0.439 119.544 120.200 -0.361 0.000 2.333 320 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 320 E C 1.733 178.158 176.600 -0.292 0.000 1.007 320 E CA 1.144 57.387 56.400 -0.261 0.000 0.845 320 E CB -1.132 28.444 29.700 -0.207 0.000 0.766 320 E HN 0.128 nan 8.360 nan 0.000 0.507 321 V N 1.715 121.398 119.914 -0.386 0.000 2.346 321 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 321 V C 2.611 178.555 176.094 -0.251 0.000 1.037 321 V CA 1.174 63.213 62.300 -0.434 0.000 1.029 321 V CB -0.461 31.033 31.823 -0.548 0.000 0.663 321 V HN 0.188 nan 8.190 nan 0.000 0.454 322 L N -0.163 120.927 121.223 -0.221 0.000 2.131 322 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 322 L C 2.467 179.318 176.870 -0.031 0.000 1.092 322 L CA 1.896 56.684 54.840 -0.087 0.000 0.759 322 L CB -0.443 41.480 42.059 -0.228 0.000 0.903 322 L HN 0.440 nan 8.230 nan 0.000 0.435 323 E N 0.025 120.150 120.200 -0.124 0.000 2.045 323 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 323 E C 0.750 177.322 176.600 -0.046 0.000 0.968 323 E CA 0.971 57.330 56.400 -0.067 0.000 0.813 323 E CB 0.403 30.038 29.700 -0.108 0.000 0.780 323 E HN 0.375 nan 8.360 nan 0.000 0.455 324 D N 0.119 120.469 120.400 -0.083 0.000 2.402 324 D HA 0.016 4.655 4.640 -0.000 0.000 0.216 324 D C -0.148 176.111 176.300 -0.069 0.000 1.128 324 D CA -0.050 53.912 54.000 -0.063 0.000 0.833 324 D CB 0.157 40.920 40.800 -0.062 0.000 0.971 324 D HN 0.200 nan 8.370 nan 0.000 0.503 325 N N 1.733 120.372 118.700 -0.103 0.000 2.708 325 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 325 N C -0.862 174.576 175.510 -0.119 0.000 1.097 325 N CA 0.434 53.421 53.050 -0.105 0.000 0.710 325 N CB -0.674 37.819 38.487 0.008 0.000 1.032 325 N HN 0.205 nan 8.380 nan 0.000 0.551 326 D N 0.160 120.445 120.400 -0.193 0.000 2.339 326 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 326 D C -0.453 175.704 176.300 -0.238 0.000 1.183 326 D CA -0.077 53.842 54.000 -0.135 0.000 0.859 326 D CB 0.105 40.842 40.800 -0.106 0.000 1.067 326 D HN 0.165 nan 8.370 nan 0.000 0.484 327 Y N 2.856 123.125 120.300 -0.051 0.000 2.883 327 Y HA 0.378 4.928 4.550 -0.000 0.000 0.385 327 Y C 1.260 177.122 175.900 -0.063 0.000 1.067 327 Y CA -0.542 57.524 58.100 -0.056 0.000 1.682 327 Y CB 0.748 39.176 38.460 -0.055 0.000 1.606 327 Y HN 0.462 nan 8.280 nan 0.000 0.508 328 G N 0.292 109.105 108.800 0.021 0.000 2.653 328 G HA2 0.084 4.044 3.960 -0.000 0.000 0.265 328 G HA3 0.084 4.044 3.960 -0.000 0.000 0.265 328 G C 0.943 175.817 174.900 -0.043 0.000 1.237 328 G CA -0.694 44.399 45.100 -0.011 0.000 0.946 328 G HN 0.652 nan 8.290 nan 0.000 0.522 329 R N -0.826 119.599 120.500 -0.126 0.000 2.193 329 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 329 R C 2.288 178.521 176.300 -0.111 0.000 1.110 329 R CA 1.380 57.297 56.100 -0.305 0.000 0.988 329 R CB -0.461 29.490 30.300 -0.582 0.000 0.871 329 R HN 0.364 nan 8.270 nan 0.000 0.458 330 A N 2.129 124.986 122.820 0.062 0.000 2.019 330 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 330 A C 2.419 180.115 177.584 0.186 0.000 1.164 330 A CA 1.507 53.682 52.037 0.231 0.000 0.644 330 A CB -0.581 18.533 19.000 0.191 0.000 0.805 330 A HN 0.332 nan 8.150 nan 0.000 0.449 331 V N -2.202 117.759 119.914 0.079 0.000 2.594 331 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 331 V C 1.558 177.752 176.094 0.166 0.000 1.069 331 V CA 2.367 64.737 62.300 0.115 0.000 1.082 331 V CB -0.732 31.118 31.823 0.046 0.000 0.680 331 V HN 0.391 nan 8.190 nan 0.000 0.469 332 D N -0.190 120.204 120.400 -0.010 0.000 2.183 332 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 332 D C 1.797 177.987 176.300 -0.182 0.000 0.969 332 D CA 1.582 55.494 54.000 -0.147 0.000 0.842 332 D CB -0.231 40.385 40.800 -0.306 0.000 0.957 332 D HN 0.743 nan 8.370 nan 0.000 0.484 333 W N 0.387 121.816 121.300 0.215 0.000 2.453 333 W HA -0.045 4.615 4.660 -0.000 0.000 0.289 333 W C 2.408 179.028 176.519 0.168 0.000 1.215 333 W CA -0.362 57.077 57.345 0.156 0.000 1.297 333 W CB -0.413 29.138 29.460 0.152 0.000 1.113 333 W HN 0.038 nan 8.180 nan 0.000 0.551 334 W N 1.665 123.106 121.300 0.235 0.000 2.355 334 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 334 W C 1.900 178.482 176.519 0.106 0.000 1.206 334 W CA 2.181 59.614 57.345 0.147 0.000 1.284 334 W CB -1.038 28.484 29.460 0.104 0.000 1.145 334 W HN -0.039 nan 8.180 nan 0.000 0.502 335 G N 1.835 110.792 108.800 0.263 0.000 2.440 335 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.218 335 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.218 335 G C 1.441 176.343 174.900 0.003 0.000 1.154 335 G CA 1.260 46.433 45.100 0.121 0.000 0.767 335 G HN 0.322 nan 8.290 nan 0.000 0.552 336 L N 1.514 122.775 121.223 0.064 0.000 2.046 336 L HA 0.141 4.480 4.340 -0.000 0.000 0.208 336 L C 2.790 179.663 176.870 0.005 0.000 1.077 336 L CA 2.413 57.300 54.840 0.078 0.000 0.747 336 L CB -0.973 41.225 42.059 0.232 0.000 0.896 336 L HN 0.159 nan 8.230 nan 0.000 0.432 337 G N -0.980 107.792 108.800 -0.046 0.000 2.446 337 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 337 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 337 G C 1.504 176.262 174.900 -0.236 0.000 1.168 337 G CA 1.134 46.144 45.100 -0.149 0.000 0.771 337 G HN 0.334 nan 8.290 nan 0.000 0.551 338 V N 0.461 120.125 119.914 -0.417 0.000 2.490 338 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 338 V C 2.976 178.928 176.094 -0.237 0.000 1.061 338 V CA 1.358 63.385 62.300 -0.455 0.000 1.064 338 V CB -0.216 31.275 31.823 -0.553 0.000 0.670 338 V HN 0.248 nan 8.190 nan 0.000 0.461 339 V N -0.663 119.169 119.914 -0.136 0.000 2.379 339 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 339 V C 2.459 178.542 176.094 -0.018 0.000 1.044 339 V CA 1.714 63.980 62.300 -0.057 0.000 1.036 339 V CB -0.484 31.331 31.823 -0.013 0.000 0.664 339 V HN 0.400 nan 8.190 nan 0.000 0.453 340 M N -1.094 118.495 119.600 -0.019 0.000 2.086 340 M HA -0.177 4.302 4.480 -0.000 0.000 0.261 340 M C 2.294 178.571 176.300 -0.037 0.000 1.067 340 M CA 1.991 57.275 55.300 -0.026 0.000 1.116 340 M CB -1.162 31.375 32.600 -0.105 0.000 1.348 340 M HN 0.453 nan 8.290 nan 0.000 0.407 341 Y N 1.548 121.741 120.300 -0.179 0.000 2.081 341 Y HA -0.292 4.257 4.550 -0.000 0.000 0.280 341 Y C 2.530 178.331 175.900 -0.165 0.000 1.163 341 Y CA 2.512 60.510 58.100 -0.170 0.000 1.135 341 Y CB -0.506 37.832 38.460 -0.203 0.000 0.970 341 Y HN 0.395 nan 8.280 nan 0.000 0.498 342 E N -0.623 119.652 120.200 0.125 0.000 2.204 342 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 342 E C 2.074 178.622 176.600 -0.086 0.000 0.989 342 E CA 1.207 57.617 56.400 0.016 0.000 0.824 342 E CB -0.184 29.487 29.700 -0.048 0.000 0.756 342 E HN 0.560 nan 8.360 nan 0.000 0.477 343 M N -0.461 119.101 119.600 -0.064 0.000 2.200 343 M HA -0.066 4.413 4.480 -0.000 0.000 0.265 343 M C 1.973 178.230 176.300 -0.072 0.000 1.066 343 M CA 1.288 56.546 55.300 -0.070 0.000 1.127 343 M CB 0.071 32.749 32.600 0.129 0.000 1.379 343 M HN 0.252 nan 8.290 nan 0.000 0.420 344 M N -1.982 117.566 119.600 -0.087 0.000 2.414 344 M HA 0.023 4.503 4.480 -0.000 0.000 0.251 344 M C 1.300 177.490 176.300 -0.184 0.000 1.116 344 M CA 0.225 55.463 55.300 -0.103 0.000 1.056 344 M CB 0.406 32.939 32.600 -0.111 0.000 1.388 344 M HN 0.286 nan 8.290 nan 0.000 0.487 345 C N 0.041 119.190 119.300 -0.252 0.000 3.070 345 C HA 0.399 4.859 4.460 -0.000 0.000 0.280 345 C C 1.855 176.718 174.990 -0.212 0.000 1.264 345 C CA 0.139 58.984 59.018 -0.288 0.000 1.690 345 C CB -0.535 26.895 27.740 -0.518 0.000 2.049 345 C HN 0.817 nan 8.230 nan 0.000 0.636 346 G N 2.103 110.789 108.800 -0.190 0.000 2.196 346 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.268 346 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.268 346 G C 0.102 174.905 174.900 -0.163 0.000 0.975 346 G CA 1.005 45.992 45.100 -0.189 0.000 0.648 346 G HN 0.764 nan 8.290 nan 0.000 0.538 347 R N -1.747 118.663 120.500 -0.149 0.000 2.733 347 R HA 0.756 5.095 4.340 -0.000 0.000 0.272 347 R C -0.609 175.670 176.300 -0.036 0.000 1.029 347 R CA -1.310 54.700 56.100 -0.150 0.000 0.888 347 R CB 0.794 30.819 30.300 -0.459 0.000 1.251 347 R HN 0.117 nan 8.270 nan 0.000 0.464 348 L N 2.182 123.375 121.223 -0.050 0.000 2.417 348 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 348 L C -1.191 175.569 176.870 -0.184 0.000 1.158 348 L CA -2.037 52.689 54.840 -0.190 0.000 0.819 348 L CB 1.047 43.001 42.059 -0.176 0.000 1.112 348 L HN 0.604 nan 8.230 nan 0.000 0.458 349 P HA -0.237 nan 4.420 nan 0.000 0.218 349 P C 0.308 177.393 177.300 -0.358 0.000 1.152 349 P CA 1.883 64.420 63.100 -0.938 0.000 0.857 349 P CB 0.019 30.827 31.700 -1.486 0.000 0.787 350 F N -1.889 118.206 119.950 0.242 0.000 2.879 350 F HA 0.252 4.778 4.527 -0.000 0.000 0.354 350 F C 1.743 177.742 175.800 0.333 0.000 1.291 350 F CA -1.465 56.698 58.000 0.272 0.000 1.238 350 F CB -1.196 37.919 39.000 0.193 0.000 1.005 350 F HN -0.065 nan 8.300 nan 0.000 0.508 351 Y N -0.857 119.609 120.300 0.277 0.000 2.224 351 Y HA -0.131 4.419 4.550 -0.000 0.000 0.289 351 Y C 1.868 177.879 175.900 0.185 0.000 1.146 351 Y CA 1.230 59.471 58.100 0.234 0.000 1.182 351 Y CB -1.100 37.457 38.460 0.163 0.000 0.983 351 Y HN 0.168 nan 8.280 nan 0.000 0.524 352 N N 1.007 119.209 118.700 -0.830 0.000 2.635 352 N HA -0.022 4.717 4.740 -0.000 0.000 0.191 352 N C 0.265 175.624 175.510 -0.251 0.000 1.155 352 N CA 1.176 53.770 53.050 -0.759 0.000 0.927 352 N CB -0.395 37.741 38.487 -0.585 0.000 0.976 352 N HN 0.756 nan 8.380 nan 0.000 0.448 353 Q N 0.464 120.211 119.800 -0.089 0.000 2.347 353 Q HA 0.267 4.607 4.340 -0.000 0.000 0.271 353 Q C -1.472 174.493 176.000 -0.057 0.000 1.064 353 Q CA -1.087 54.680 55.803 -0.060 0.000 0.800 353 Q CB 1.873 30.587 28.738 -0.039 0.000 1.304 353 Q HN 0.621 nan 8.270 nan 0.000 0.438 354 D N 1.296 121.617 120.400 -0.131 0.000 2.449 354 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 354 D C 0.508 176.722 176.300 -0.144 0.000 1.149 354 D CA 0.239 54.091 54.000 -0.247 0.000 0.878 354 D CB 0.742 41.423 40.800 -0.198 0.000 1.198 354 D HN 0.560 nan 8.370 nan 0.000 0.446 355 H N 0.295 119.369 119.070 0.007 0.000 2.543 355 H HA -0.079 4.476 4.556 -0.000 0.000 0.286 355 H C 1.397 176.715 175.328 -0.017 0.000 1.037 355 H CA 0.661 56.709 56.048 0.000 0.000 1.250 355 H CB -0.063 29.710 29.762 0.019 0.000 1.373 355 H HN 0.472 nan 8.280 nan 0.000 0.580 356 E N 1.730 121.949 120.200 0.032 0.000 2.150 356 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 356 E C 1.779 178.383 176.600 0.006 0.000 0.985 356 E CA 0.720 57.127 56.400 0.011 0.000 0.814 356 E CB 0.059 29.746 29.700 -0.021 0.000 0.752 356 E HN 0.700 nan 8.360 nan 0.000 0.466 357 R N -0.179 120.312 120.500 -0.015 0.000 2.427 357 R HA 0.148 4.488 4.340 -0.000 0.000 0.262 357 R C 1.693 177.964 176.300 -0.049 0.000 0.943 357 R CA -0.145 55.939 56.100 -0.026 0.000 1.081 357 R CB -0.302 29.960 30.300 -0.064 0.000 1.166 357 R HN -0.001 nan 8.270 nan 0.000 0.534 358 L N 0.954 122.163 121.223 -0.024 0.000 2.127 358 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 358 L C 1.865 178.705 176.870 -0.050 0.000 1.089 358 L CA 1.552 56.347 54.840 -0.074 0.000 0.757 358 L CB -0.544 41.483 42.059 -0.052 0.000 0.899 358 L HN 0.269 nan 8.230 nan 0.000 0.434 359 F N 0.356 120.239 119.950 -0.113 0.000 2.113 359 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 359 F C 2.172 177.914 175.800 -0.097 0.000 1.103 359 F CA 1.843 59.786 58.000 -0.095 0.000 1.248 359 F CB -0.060 38.895 39.000 -0.075 0.000 0.999 359 F HN 0.163 nan 8.300 nan 0.000 0.475 360 E N 0.784 121.006 120.200 0.036 0.000 2.152 360 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 360 E C 2.250 178.735 176.600 -0.192 0.000 0.983 360 E CA 1.206 57.556 56.400 -0.084 0.000 0.818 360 E CB -0.411 29.302 29.700 0.023 0.000 0.758 360 E HN 0.445 nan 8.360 nan 0.000 0.467 361 L N 0.434 121.507 121.223 -0.250 0.000 1.976 361 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 361 L C 2.389 179.142 176.870 -0.195 0.000 1.071 361 L CA 1.261 55.837 54.840 -0.440 0.000 0.746 361 L CB -0.460 41.049 42.059 -0.917 0.000 0.890 361 L HN 0.160 nan 8.230 nan 0.000 0.432 362 I N -0.262 120.274 120.570 -0.058 0.000 2.264 362 I HA -0.329 3.840 4.170 -0.000 0.000 0.248 362 I C 2.389 178.483 176.117 -0.038 0.000 1.111 362 I CA 1.393 62.775 61.300 0.137 0.000 1.382 362 I CB -0.158 37.868 38.000 0.044 0.000 1.060 362 I HN 0.270 nan 8.210 nan 0.000 0.418 363 L N -0.791 120.296 121.223 -0.227 0.000 2.209 363 L HA -0.041 4.298 4.340 -0.000 0.000 0.207 363 L C 1.869 178.663 176.870 -0.126 0.000 1.094 363 L CA 1.107 55.796 54.840 -0.252 0.000 0.790 363 L CB -0.033 41.764 42.059 -0.438 0.000 0.932 363 L HN 0.251 nan 8.230 nan 0.000 0.447 364 M N -1.788 117.754 119.600 -0.096 0.000 2.410 364 M HA 0.176 4.656 4.480 -0.000 0.000 0.376 364 M C -0.305 175.989 176.300 -0.011 0.000 1.051 364 M CA -0.058 55.214 55.300 -0.046 0.000 0.949 364 M CB 1.149 33.714 32.600 -0.058 0.000 1.577 364 M HN -0.131 nan 8.290 nan 0.000 0.560 365 E N 2.182 122.393 120.200 0.020 0.000 2.166 365 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 365 E C -0.211 176.513 176.600 0.206 0.000 0.941 365 E CA 0.151 56.591 56.400 0.067 0.000 0.784 365 E CB 1.129 30.777 29.700 -0.087 0.000 1.115 365 E HN 0.254 nan 8.360 nan 0.000 0.399 366 E N 4.470 124.756 120.200 0.144 0.000 2.360 366 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 366 E C -0.049 176.621 176.600 0.117 0.000 1.022 366 E CA -0.184 56.288 56.400 0.121 0.000 0.887 366 E CB 0.326 30.068 29.700 0.071 0.000 0.990 366 E HN 0.594 nan 8.360 nan 0.000 0.426 367 I N 2.459 123.025 120.570 -0.007 0.000 2.441 367 I HA 0.285 4.454 4.170 -0.000 0.000 0.287 367 I C 0.737 176.516 176.117 -0.564 0.000 1.049 367 I CA -0.260 60.884 61.300 -0.260 0.000 1.381 367 I CB 1.203 38.978 38.000 -0.375 0.000 1.409 367 I HN 0.559 nan 8.210 nan 0.000 0.523 368 R N 5.212 125.441 120.500 -0.452 0.000 2.486 368 R HA 0.638 4.978 4.340 -0.000 0.000 0.286 368 R C -1.346 174.598 176.300 -0.593 0.000 0.999 368 R CA -0.406 55.416 56.100 -0.464 0.000 0.993 368 R CB 1.170 31.406 30.300 -0.107 0.000 1.084 368 R HN 0.297 nan 8.270 nan 0.000 0.487 369 F N 0.734 120.722 119.950 0.064 0.000 2.561 369 F HA 0.461 4.988 4.527 -0.000 0.000 0.321 369 F C -1.829 173.934 175.800 -0.062 0.000 1.065 369 F CA -2.997 54.974 58.000 -0.048 0.000 0.934 369 F CB 0.648 39.597 39.000 -0.084 0.000 1.215 369 F HN 0.289 nan 8.300 nan 0.000 0.471 370 P HA 0.280 nan 4.420 nan 0.000 0.269 370 P C 0.792 178.110 177.300 0.029 0.000 1.209 370 P CA -0.074 63.032 63.100 0.009 0.000 0.776 370 P CB 0.630 32.294 31.700 -0.061 0.000 0.876 371 R N 1.646 122.160 120.500 0.024 0.000 2.096 371 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 371 R C 2.238 178.541 176.300 0.004 0.000 1.127 371 R CA 2.527 58.641 56.100 0.023 0.000 0.968 371 R CB -2.254 28.059 30.300 0.021 0.000 0.861 371 R HN 0.726 nan 8.270 nan 0.000 0.440 372 T N 0.443 114.992 114.554 -0.009 0.000 2.946 372 T HA 0.163 4.513 4.350 -0.000 0.000 0.271 372 T C 0.960 175.643 174.700 -0.029 0.000 1.104 372 T CA 0.829 62.918 62.100 -0.019 0.000 1.114 372 T CB -0.393 68.459 68.868 -0.026 0.000 0.867 372 T HN 0.274 nan 8.240 nan 0.000 0.513 373 L N 3.270 124.470 121.223 -0.038 0.000 2.513 373 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 373 L C 1.158 178.000 176.870 -0.046 0.000 1.187 373 L CA -0.394 54.410 54.840 -0.061 0.000 0.895 373 L CB 0.286 42.286 42.059 -0.098 0.000 1.147 373 L HN 0.436 nan 8.230 nan 0.000 0.483 374 S N 5.144 120.825 115.700 -0.033 0.000 2.560 374 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 374 S C -1.690 172.897 174.600 -0.021 0.000 1.350 374 S CA -0.635 57.555 58.200 -0.016 0.000 1.024 374 S CB 0.207 63.409 63.200 0.004 0.000 0.864 374 S HN 0.609 nan 8.310 nan 0.000 0.536 375 P HA -0.084 nan 4.420 nan 0.000 0.217 375 P C 1.060 178.364 177.300 0.007 0.000 1.150 375 P CA 1.445 64.539 63.100 -0.010 0.000 0.832 375 P CB -0.043 31.655 31.700 -0.004 0.000 0.787 376 E N 0.075 120.304 120.200 0.048 0.000 2.047 376 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 376 E C 2.160 178.856 176.600 0.160 0.000 0.987 376 E CA 1.304 57.792 56.400 0.147 0.000 0.799 376 E CB -1.013 28.779 29.700 0.154 0.000 0.752 376 E HN 0.124 nan 8.360 nan 0.000 0.449 377 A N 1.639 124.527 122.820 0.113 0.000 1.933 377 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 377 A C 1.966 179.339 177.584 -0.351 0.000 1.175 377 A CA 1.541 53.496 52.037 -0.138 0.000 0.628 377 A CB -0.337 18.621 19.000 -0.069 0.000 0.814 377 A HN 0.067 nan 8.150 nan 0.000 0.444 378 K N -0.567 119.652 120.400 -0.302 0.000 2.148 378 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 378 K C 2.350 178.672 176.600 -0.464 0.000 1.050 378 K CA 1.197 57.169 56.287 -0.525 0.000 0.942 378 K CB -0.168 32.146 32.500 -0.310 0.000 0.724 378 K HN 0.409 nan 8.250 nan 0.000 0.446 379 S N 0.995 116.577 115.700 -0.196 0.000 2.368 379 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 379 S C 1.838 176.358 174.600 -0.133 0.000 1.029 379 S CA 0.742 58.921 58.200 -0.034 0.000 0.988 379 S CB -0.140 63.180 63.200 0.199 0.000 0.838 379 S HN 0.200 nan 8.310 nan 0.000 0.462 380 L N 1.959 122.942 121.223 -0.400 0.000 1.955 380 L HA -0.022 4.318 4.340 -0.000 0.000 0.213 380 L C 2.145 178.771 176.870 -0.407 0.000 1.072 380 L CA 1.855 56.294 54.840 -0.669 0.000 0.755 380 L CB -0.786 40.753 42.059 -0.867 0.000 0.888 380 L HN 0.369 nan 8.230 nan 0.000 0.432 381 L N -0.458 120.503 121.223 -0.436 0.000 2.043 381 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 381 L C 2.667 179.457 176.870 -0.132 0.000 1.075 381 L CA 1.394 56.060 54.840 -0.291 0.000 0.752 381 L CB -1.161 40.677 42.059 -0.369 0.000 0.891 381 L HN 0.426 nan 8.230 nan 0.000 0.432 382 A N 0.206 122.892 122.820 -0.222 0.000 2.019 382 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 382 A C 2.384 180.015 177.584 0.079 0.000 1.164 382 A CA 1.686 53.768 52.037 0.074 0.000 0.644 382 A CB -1.011 18.017 19.000 0.048 0.000 0.805 382 A HN 0.469 nan 8.150 nan 0.000 0.449 383 G N -0.439 108.360 108.800 -0.001 0.000 2.395 383 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.214 383 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.214 383 G C 1.465 176.397 174.900 0.054 0.000 1.177 383 G CA 0.713 45.832 45.100 0.033 0.000 0.794 383 G HN 0.403 nan 8.290 nan 0.000 0.532 384 L N -0.047 121.182 121.223 0.009 0.000 2.275 384 L HA 0.149 4.489 4.340 -0.000 0.000 0.215 384 L C 1.805 178.753 176.870 0.130 0.000 1.119 384 L CA 0.464 55.346 54.840 0.070 0.000 0.790 384 L CB -0.099 41.963 42.059 0.005 0.000 0.919 384 L HN 0.157 nan 8.230 nan 0.000 0.443 385 L N -0.546 120.738 121.223 0.101 0.000 2.872 385 L HA 0.156 4.496 4.340 -0.000 0.000 0.245 385 L C 0.372 177.453 176.870 0.352 0.000 1.211 385 L CA -0.138 54.788 54.840 0.142 0.000 1.013 385 L CB -0.030 42.002 42.059 -0.044 0.000 1.326 385 L HN 0.031 nan 8.230 nan 0.000 0.525 386 K N 0.561 121.142 120.400 0.300 0.000 2.298 386 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 386 K C 0.660 177.416 176.600 0.259 0.000 1.032 386 K CA -0.187 56.247 56.287 0.245 0.000 0.958 386 K CB 1.473 34.072 32.500 0.166 0.000 0.978 386 K HN -0.023 nan 8.250 nan 0.000 0.472 387 K N 0.736 121.246 120.400 0.183 0.000 2.209 387 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 387 K C 0.494 177.100 176.600 0.009 0.000 1.048 387 K CA 0.998 57.327 56.287 0.070 0.000 0.940 387 K CB 0.093 32.616 32.500 0.038 0.000 0.729 387 K HN 0.452 nan 8.250 nan 0.000 0.451 388 D N -0.032 120.395 120.400 0.044 0.000 2.347 388 D HA 0.076 4.716 4.640 -0.000 0.000 0.235 388 D C -2.017 174.310 176.300 0.046 0.000 1.149 388 D CA -2.388 51.627 54.000 0.024 0.000 0.850 388 D CB 1.423 42.242 40.800 0.030 0.000 1.061 388 D HN -0.158 nan 8.370 nan 0.000 0.487 389 P HA -0.197 nan 4.420 nan 0.000 0.216 389 P C 1.187 178.531 177.300 0.073 0.000 1.154 389 P CA 2.092 65.226 63.100 0.056 0.000 0.865 389 P CB 0.265 31.974 31.700 0.015 0.000 0.789 390 K N -0.901 119.527 120.400 0.047 0.000 2.211 390 K HA -0.051 4.268 4.320 -0.000 0.000 0.203 390 K C 2.160 178.789 176.600 0.049 0.000 1.050 390 K CA 2.013 58.327 56.287 0.045 0.000 0.945 390 K CB -1.880 30.637 32.500 0.028 0.000 0.732 390 K HN 0.366 nan 8.250 nan 0.000 0.451 391 Q N 0.218 120.051 119.800 0.055 0.000 2.384 391 Q HA 0.223 4.562 4.340 -0.000 0.000 0.207 391 Q C 1.456 177.500 176.000 0.073 0.000 0.904 391 Q CA 0.321 56.158 55.803 0.057 0.000 0.933 391 Q CB -0.167 28.604 28.738 0.055 0.000 1.077 391 Q HN 0.708 nan 8.270 nan 0.000 0.522 392 R N 0.287 120.846 120.500 0.097 0.000 2.694 392 R HA 0.312 4.652 4.340 -0.000 0.000 0.268 392 R C -0.252 176.095 176.300 0.078 0.000 1.061 392 R CA -0.335 55.840 56.100 0.125 0.000 1.133 392 R CB 0.141 30.559 30.300 0.197 0.000 1.020 392 R HN 0.479 nan 8.270 nan 0.000 0.475 393 L N 4.503 125.757 121.223 0.051 0.000 2.530 393 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 393 L C 0.765 177.510 176.870 -0.209 0.000 1.141 393 L CA 1.479 56.291 54.840 -0.046 0.000 0.905 393 L CB 0.453 42.485 42.059 -0.045 0.000 1.202 393 L HN 1.132 nan 8.230 nan 0.000 0.473 394 G N 3.028 111.643 108.800 -0.308 0.000 2.195 394 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 394 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 394 G C 0.787 175.652 174.900 -0.058 0.000 0.990 394 G CA 0.085 44.793 45.100 -0.652 0.000 0.639 394 G HN 0.852 nan 8.290 nan 0.000 0.514 395 G N 0.562 109.400 108.800 0.063 0.000 2.623 395 G HA2 0.471 4.430 3.960 -0.000 0.000 0.214 395 G HA3 0.471 4.430 3.960 -0.000 0.000 0.214 395 G C 1.062 176.014 174.900 0.087 0.000 1.138 395 G CA 1.178 46.365 45.100 0.145 0.000 0.794 395 G HN 1.244 nan 8.290 nan 0.000 0.535 396 G N 0.556 109.380 108.800 0.041 0.000 2.599 396 G HA2 0.407 4.366 3.960 -0.000 0.000 0.264 396 G HA3 0.407 4.366 3.960 -0.000 0.000 0.264 396 G C -0.475 174.448 174.900 0.038 0.000 1.200 396 G CA -0.496 44.622 45.100 0.030 0.000 0.896 396 G HN -0.008 nan 8.290 nan 0.000 0.536 397 P HA -0.161 nan 4.420 nan 0.000 0.218 397 P C 1.542 178.861 177.300 0.032 0.000 1.146 397 P CA 1.765 64.884 63.100 0.032 0.000 0.813 397 P CB 0.124 31.837 31.700 0.021 0.000 0.778 398 S N -2.056 113.654 115.700 0.017 0.000 2.710 398 S HA 0.043 4.512 4.470 -0.000 0.000 0.224 398 S C 0.787 175.392 174.600 0.008 0.000 0.948 398 S CA 0.188 58.392 58.200 0.007 0.000 0.949 398 S CB -1.106 62.086 63.200 -0.013 0.000 0.778 398 S HN -0.005 nan 8.310 nan 0.000 0.498 399 D N 2.378 122.810 120.400 0.053 0.000 3.852 399 D HA -0.389 4.251 4.640 -0.000 0.000 0.164 399 D C 1.540 177.801 176.300 -0.065 0.000 0.807 399 D CA 2.436 56.514 54.000 0.130 0.000 0.906 399 D CB -1.303 39.677 40.800 0.301 0.000 0.424 399 D HN 0.559 nan 8.370 nan 0.000 0.365 400 A N -0.691 122.135 122.820 0.010 0.000 2.084 400 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 400 A C 1.886 179.264 177.584 -0.342 0.000 1.161 400 A CA 2.384 54.265 52.037 -0.260 0.000 0.653 400 A CB -0.454 18.498 19.000 -0.081 0.000 0.802 400 A HN 0.370 nan 8.150 nan 0.000 0.457 401 K N 0.233 120.507 120.400 -0.211 0.000 2.009 401 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 401 K C 1.715 178.217 176.600 -0.164 0.000 1.049 401 K CA 1.845 58.023 56.287 -0.182 0.000 0.929 401 K CB -0.695 31.748 32.500 -0.096 0.000 0.714 401 K HN 0.764 nan 8.250 nan 0.000 0.440 402 E N 0.617 120.724 120.200 -0.154 0.000 2.086 402 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 402 E C 2.107 178.651 176.600 -0.094 0.000 1.012 402 E CA 1.632 57.967 56.400 -0.109 0.000 0.812 402 E CB -0.280 29.342 29.700 -0.129 0.000 0.743 402 E HN 0.019 nan 8.360 nan 0.000 0.453 403 V N 1.145 120.896 119.914 -0.272 0.000 2.307 403 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 403 V C 2.330 178.417 176.094 -0.013 0.000 1.045 403 V CA 1.847 64.017 62.300 -0.216 0.000 1.024 403 V CB -0.472 30.987 31.823 -0.606 0.000 0.651 403 V HN 0.282 nan 8.190 nan 0.000 0.449 404 M N 0.586 120.039 119.600 -0.245 0.000 2.149 404 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 404 M C 1.853 178.371 176.300 0.363 0.000 1.064 404 M CA 1.918 57.129 55.300 -0.147 0.000 1.102 404 M CB -0.425 31.644 32.600 -0.885 0.000 1.369 404 M HN 0.580 nan 8.290 nan 0.000 0.408 405 E N -0.458 119.856 120.200 0.190 0.000 2.394 405 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 405 E C 0.301 177.031 176.600 0.217 0.000 1.044 405 E CA -0.245 56.284 56.400 0.216 0.000 0.939 405 E CB -0.157 29.607 29.700 0.106 0.000 1.089 405 E HN 0.403 nan 8.360 nan 0.000 0.456 406 H N 0.893 120.103 119.070 0.233 0.000 2.547 406 H HA 0.246 4.801 4.556 -0.000 0.000 0.362 406 H C 1.507 176.958 175.328 0.205 0.000 1.181 406 H CA 1.057 57.221 56.048 0.194 0.000 1.376 406 H CB 1.366 31.260 29.762 0.219 0.000 1.488 406 H HN 0.177 nan 8.280 nan 0.000 0.583 407 R N 3.544 123.907 120.500 -0.228 0.000 2.103 407 R HA -0.215 4.124 4.340 -0.000 0.000 0.242 407 R C 2.285 178.695 176.300 0.184 0.000 1.142 407 R CA 1.972 58.057 56.100 -0.024 0.000 0.960 407 R CB -1.861 28.345 30.300 -0.157 0.000 0.858 407 R HN 0.753 nan 8.270 nan 0.000 0.439 408 F N 0.055 120.195 119.950 0.317 0.000 2.192 408 F HA -0.056 4.470 4.527 -0.000 0.000 0.301 408 F C 1.094 176.738 175.800 -0.260 0.000 1.079 408 F CA 1.404 59.356 58.000 -0.080 0.000 1.303 408 F CB -0.072 38.717 39.000 -0.352 0.000 1.024 408 F HN 0.225 nan 8.300 nan 0.000 0.494 409 F N -0.537 119.533 119.950 0.199 0.000 2.750 409 F HA 0.232 4.759 4.527 -0.000 0.000 0.297 409 F C 1.685 177.476 175.800 -0.014 0.000 1.138 409 F CA 0.007 58.046 58.000 0.066 0.000 1.346 409 F CB -0.366 38.828 39.000 0.323 0.000 0.965 409 F HN -0.007 nan 8.300 nan 0.000 0.514 410 L N -0.346 120.918 121.223 0.070 0.000 2.017 410 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 410 L C 2.265 179.112 176.870 -0.039 0.000 1.073 410 L CA 2.261 57.115 54.840 0.024 0.000 0.745 410 L CB -1.530 40.516 42.059 -0.022 0.000 0.894 410 L HN 0.434 nan 8.230 nan 0.000 0.432 411 S N -1.686 113.955 115.700 -0.099 0.000 2.881 411 S HA 0.355 4.824 4.470 -0.000 0.000 0.228 411 S C 0.244 174.748 174.600 -0.160 0.000 0.965 411 S CA -0.072 58.053 58.200 -0.124 0.000 0.998 411 S CB -0.906 62.205 63.200 -0.148 0.000 0.795 411 S HN 0.533 nan 8.310 nan 0.000 0.518 412 I N 2.173 122.617 120.570 -0.210 0.000 2.404 412 I HA 0.400 4.569 4.170 -0.000 0.000 0.293 412 I C -0.218 175.579 176.117 -0.533 0.000 0.992 412 I CA -0.953 60.079 61.300 -0.446 0.000 1.149 412 I CB 1.747 39.288 38.000 -0.764 0.000 1.315 412 I HN 0.173 nan 8.210 nan 0.000 0.446 413 N N 5.103 123.546 118.700 -0.427 0.000 2.817 413 N HA 0.178 4.918 4.740 -0.000 0.000 0.234 413 N C 0.266 175.636 175.510 -0.233 0.000 1.066 413 N CA -0.339 52.563 53.050 -0.247 0.000 0.926 413 N CB 0.341 38.759 38.487 -0.115 0.000 1.176 413 N HN 0.538 nan 8.380 nan 0.000 0.506 414 W N 0.799 122.103 121.300 0.007 0.000 2.313 414 W HA -0.260 4.400 4.660 -0.000 0.000 0.293 414 W C 2.176 178.705 176.519 0.016 0.000 1.216 414 W CA 0.614 57.959 57.345 0.001 0.000 1.223 414 W CB 0.034 29.488 29.460 -0.009 0.000 1.138 414 W HN 0.621 nan 8.180 nan 0.000 0.535 415 Q N 0.089 120.004 119.800 0.192 0.000 2.311 415 Q HA -0.164 4.175 4.340 -0.000 0.000 0.203 415 Q C 1.524 177.567 176.000 0.072 0.000 0.954 415 Q CA 1.453 57.327 55.803 0.118 0.000 0.885 415 Q CB -0.129 28.659 28.738 0.083 0.000 0.963 415 Q HN 0.133 nan 8.270 nan 0.000 0.471 416 D N -0.372 120.057 120.400 0.047 0.000 2.162 416 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 416 D C 1.855 178.193 176.300 0.063 0.000 0.967 416 D CA 1.014 55.032 54.000 0.031 0.000 0.840 416 D CB 0.070 40.867 40.800 -0.005 0.000 0.972 416 D HN 0.235 nan 8.370 nan 0.000 0.482 417 V N 0.352 120.312 119.914 0.075 0.000 2.270 417 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 417 V C 2.203 178.466 176.094 0.282 0.000 1.043 417 V CA 1.549 63.935 62.300 0.142 0.000 1.014 417 V CB -0.424 31.446 31.823 0.079 0.000 0.645 417 V HN 0.059 nan 8.190 nan 0.000 0.447 418 V N 0.540 120.592 119.914 0.229 0.000 2.867 418 V HA -0.169 3.950 4.120 -0.000 0.000 0.260 418 V C 2.436 178.462 176.094 -0.113 0.000 1.099 418 V CA 2.290 64.629 62.300 0.064 0.000 1.122 418 V CB -0.488 31.333 31.823 -0.004 0.000 0.708 418 V HN 0.717 nan 8.190 nan 0.000 0.490 419 Q N -0.544 119.241 119.800 -0.025 0.000 2.408 419 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 419 Q C 0.773 176.737 176.000 -0.058 0.000 0.919 419 Q CA 0.115 55.882 55.803 -0.060 0.000 0.932 419 Q CB 0.250 28.979 28.738 -0.016 0.000 1.058 419 Q HN 0.635 nan 8.270 nan 0.000 0.517 420 K N 0.273 120.662 120.400 -0.020 0.000 3.160 420 K HA -0.175 4.145 4.320 -0.000 0.000 0.280 420 K C 0.650 177.311 176.600 0.102 0.000 1.154 420 K CA 0.478 56.730 56.287 -0.058 0.000 0.822 420 K CB -0.690 31.640 32.500 -0.283 0.000 1.239 420 K HN 0.123 nan 8.250 nan 0.000 0.489 421 K N 0.214 120.675 120.400 0.102 0.000 2.116 421 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 421 K C 1.036 177.722 176.600 0.143 0.000 1.052 421 K CA 0.400 56.744 56.287 0.095 0.000 0.952 421 K CB -0.053 32.479 32.500 0.052 0.000 0.729 421 K HN 0.053 nan 8.250 nan 0.000 0.446 422 L N 1.445 122.791 121.223 0.205 0.000 2.506 422 L HA -0.034 4.306 4.340 -0.000 0.000 0.281 422 L C 0.454 177.484 176.870 0.267 0.000 1.228 422 L CA 0.477 55.468 54.840 0.252 0.000 0.850 422 L CB -0.550 41.737 42.059 0.380 0.000 1.110 422 L HN 0.039 nan 8.230 nan 0.000 0.496 423 L N 4.248 125.494 121.223 0.038 0.000 2.260 423 L HA 0.579 4.918 4.340 -0.000 0.000 0.289 423 L C -1.971 174.588 176.870 -0.517 0.000 1.057 423 L CA -1.830 52.918 54.840 -0.152 0.000 0.811 423 L CB -0.217 41.747 42.059 -0.158 0.000 1.184 423 L HN 0.541 nan 8.230 nan 0.000 0.429 424 P HA 0.164 nan 4.420 nan 0.000 0.260 424 P C -1.755 175.067 177.300 -0.796 0.000 1.172 424 P CA -0.577 61.953 63.100 -0.951 0.000 0.760 424 P CB 0.251 31.629 31.700 -0.538 0.000 0.773 425 P HA -0.038 nan 4.420 nan 0.000 0.225 425 P C -0.219 176.915 177.300 -0.278 0.000 1.148 425 P CA 1.102 63.854 63.100 -0.580 0.000 0.779 425 P CB 0.070 31.381 31.700 -0.649 0.000 0.780 426 F N -1.284 118.416 119.950 -0.417 0.000 2.608 426 F HA 0.514 5.041 4.527 -0.000 0.000 0.309 426 F C -1.221 174.443 175.800 -0.227 0.000 1.103 426 F CA -1.286 56.549 58.000 -0.276 0.000 0.954 426 F CB 1.579 40.424 39.000 -0.258 0.000 1.267 426 F HN -0.566 nan 8.300 nan 0.000 0.444 427 K N 7.287 126.958 120.400 -1.216 0.000 2.235 427 K HA 0.367 4.687 4.320 -0.000 0.000 0.266 427 K C -2.033 173.758 176.600 -1.349 0.000 0.980 427 K CA -2.241 53.495 56.287 -0.919 0.000 0.849 427 K CB 2.268 34.458 32.500 -0.516 0.000 1.098 427 K HN 0.382 nan 8.250 nan 0.000 0.445 428 P HA -0.230 nan 4.420 nan 0.000 0.212 428 P C 0.461 177.860 177.300 0.165 0.000 1.178 428 P CA 2.277 65.362 63.100 -0.025 0.000 0.915 428 P CB 0.362 32.125 31.700 0.106 0.000 0.788 429 Q N -4.334 115.507 119.800 0.069 0.000 2.406 429 Q HA 0.168 4.507 4.340 -0.000 0.000 0.185 429 Q C 0.208 176.242 176.000 0.057 0.000 0.622 429 Q CA 0.528 56.364 55.803 0.054 0.000 1.415 429 Q CB -2.398 26.400 28.738 0.100 0.000 0.863 429 Q HN 0.517 nan 8.270 nan 0.000 1.093 430 V N 0.737 120.710 119.914 0.099 0.000 2.649 430 V HA 0.709 4.829 4.120 -0.000 0.000 0.292 430 V C 1.544 177.650 176.094 0.019 0.000 1.055 430 V CA 0.924 63.257 62.300 0.055 0.000 1.023 430 V CB 1.070 32.951 31.823 0.097 0.000 0.992 430 V HN 0.575 nan 8.190 nan 0.000 0.480 431 T N 2.512 117.070 114.554 0.006 0.000 2.732 431 T HA 0.157 4.507 4.350 -0.000 0.000 0.261 431 T C 0.837 175.551 174.700 0.023 0.000 1.040 431 T CA 1.792 63.897 62.100 0.009 0.000 1.145 431 T CB -0.133 68.740 68.868 0.009 0.000 0.866 431 T HN 1.500 nan 8.240 nan 0.000 0.427 432 S N 0.793 116.517 115.700 0.039 0.000 2.587 432 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 432 S C -1.082 173.572 174.600 0.090 0.000 1.154 432 S CA -1.120 57.114 58.200 0.058 0.000 0.824 432 S CB 1.242 64.475 63.200 0.055 0.000 1.118 432 S HN 0.355 nan 8.310 nan 0.000 0.462 433 E N 0.987 121.251 120.200 0.107 0.000 2.950 433 E HA 0.285 4.635 4.350 -0.000 0.000 0.312 433 E C 0.938 177.680 176.600 0.236 0.000 1.258 433 E CA 0.644 57.144 56.400 0.166 0.000 1.363 433 E CB -0.661 29.118 29.700 0.132 0.000 1.109 433 E HN 1.277 nan 8.360 nan 0.000 0.484 434 V N 0.500 120.580 119.914 0.277 0.000 3.524 434 V HA -0.054 4.066 4.120 -0.000 0.000 0.257 434 V C 0.348 176.669 176.094 0.378 0.000 1.775 434 V CA 0.046 62.574 62.300 0.380 0.000 1.072 434 V CB 0.187 32.118 31.823 0.179 0.000 0.940 434 V HN 0.220 nan 8.190 nan 0.000 0.357 435 D N 2.766 123.257 120.400 0.153 0.000 2.346 435 D HA 0.461 5.101 4.640 -0.000 0.000 0.267 435 D C 1.332 177.495 176.300 -0.228 0.000 1.320 435 D CA 0.884 54.886 54.000 0.004 0.000 0.951 435 D CB 0.903 41.685 40.800 -0.030 0.000 1.079 435 D HN 0.651 nan 8.370 nan 0.000 0.509 436 T N 2.512 116.969 114.554 -0.162 0.000 3.650 436 T HA 0.101 4.450 4.350 -0.000 0.000 0.254 436 T C 1.674 176.089 174.700 -0.474 0.000 1.130 436 T CA 1.041 62.904 62.100 -0.397 0.000 0.984 436 T CB -0.518 68.401 68.868 0.086 0.000 1.039 436 T HN 0.456 nan 8.240 nan 0.000 0.586 437 R N 0.341 120.552 120.500 -0.482 0.000 2.187 437 R HA -0.040 4.300 4.340 -0.000 0.000 0.215 437 R C 1.888 177.928 176.300 -0.435 0.000 1.106 437 R CA 1.939 57.793 56.100 -0.409 0.000 0.869 437 R CB -1.748 28.289 30.300 -0.438 0.000 0.789 437 R HN 0.627 nan 8.270 nan 0.000 0.447 438 Y N 0.537 120.632 120.300 -0.342 0.000 2.332 438 Y HA -0.205 4.344 4.550 -0.000 0.000 0.283 438 Y C 2.276 178.125 175.900 -0.086 0.000 1.186 438 Y CA 1.660 59.606 58.100 -0.257 0.000 1.266 438 Y CB -0.726 37.611 38.460 -0.205 0.000 0.973 438 Y HN 0.356 nan 8.280 nan 0.000 0.548 439 F N -0.147 119.832 119.950 0.049 0.000 2.216 439 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 439 F C 1.631 177.407 175.800 -0.039 0.000 1.085 439 F CA 0.738 58.739 58.000 0.002 0.000 1.326 439 F CB -1.379 37.556 39.000 -0.108 0.000 1.027 439 F HN 0.219 nan 8.300 nan 0.000 0.497 440 D N 0.000 120.451 120.400 0.084 0.000 6.856 440 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 440 D CA 0.000 54.010 54.000 0.016 0.000 0.868 440 D CB 0.000 40.813 40.800 0.022 0.000 0.688 440 D HN 0.000 nan 8.370 nan 0.000 0.683