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 2z37_1_D DATA FIRST_RESID 146 DATA SEQUENCE DLSGIISRDQ FYKMLKHMND NDcHAVGFFT YDAFITAAKS FPSFGNTGDL DATA SEQUENCE AMRKKEIAAF FGQTSHETTG GWSGAPDGAN TWGYcYKEEI DKSDPHCDSN DATA SEQUENCE NLEWPCAPGK FYYGRGPMML SWNYNYGPCG RDLGLELLKN PDVASSDPVI DATA SEQUENCE AFKTAIWFWM TPQAPKPSCH DVITDQWEPS AADISAGRLP GYGVITNIIN DATA SEQUENCE GGLEcAGRDV AKVQDRISFY TRYCGMFGVD PGSNIDcDNQ RPFN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 146 D C 0.000 176.287 176.300 -0.022 0.000 2.045 146 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 146 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 147 L N 0.582 121.781 121.223 -0.040 0.000 2.179 147 L HA -0.048 3.903 4.340 -0.648 0.000 0.208 147 L C 2.174 179.076 176.870 0.054 0.000 1.096 147 L CA 1.179 56.005 54.840 -0.024 0.000 0.779 147 L CB -0.522 41.487 42.059 -0.085 0.000 0.922 147 L HN 0.489 nan 8.230 nan 0.000 0.443 148 S N -0.145 115.591 115.700 0.061 0.000 2.440 148 S HA -0.122 3.960 4.470 -0.648 0.000 0.238 148 S C 1.866 176.537 174.600 0.119 0.000 1.010 148 S CA 1.033 59.323 58.200 0.151 0.000 0.972 148 S CB -0.742 62.542 63.200 0.141 0.000 0.774 148 S HN 0.457 nan 8.310 nan 0.000 0.501 149 G N 0.225 109.067 108.800 0.071 0.000 2.813 149 G HA2 0.263 3.834 3.960 -0.648 0.000 0.209 149 G HA3 0.263 3.834 3.960 -0.648 0.000 0.209 149 G C 1.021 175.959 174.900 0.063 0.000 1.150 149 G CA 0.313 45.447 45.100 0.057 0.000 0.785 149 G HN 0.537 nan 8.290 nan 0.000 0.535 150 I N -0.372 120.240 120.570 0.071 0.000 3.300 150 I HA 0.384 4.165 4.170 -0.648 0.000 0.279 150 I C 0.450 176.669 176.117 0.170 0.000 1.172 150 I CA 0.031 61.364 61.300 0.055 0.000 1.431 150 I CB 0.582 38.561 38.000 -0.034 0.000 1.240 150 I HN 0.042 nan 8.210 nan 0.000 0.453 151 I N 1.043 121.752 120.570 0.230 0.000 2.439 151 I HA 0.339 4.120 4.170 -0.648 0.000 0.283 151 I C 0.121 176.412 176.117 0.290 0.000 1.023 151 I CA -0.470 61.036 61.300 0.343 0.000 1.100 151 I CB 0.969 39.221 38.000 0.421 0.000 1.238 151 I HN 0.153 nan 8.210 nan 0.000 0.445 152 S N 6.166 121.943 115.700 0.129 0.000 2.645 152 S HA 0.359 4.440 4.470 -0.648 0.000 0.266 152 S C 1.185 175.548 174.600 -0.395 0.000 1.258 152 S CA -0.496 57.683 58.200 -0.036 0.000 0.990 152 S CB 1.631 64.799 63.200 -0.054 0.000 0.967 152 S HN 0.866 nan 8.310 nan 0.000 0.556 153 R N 0.345 120.348 120.500 -0.827 0.000 2.091 153 R HA -0.167 3.785 4.340 -0.648 0.000 0.238 153 R C 1.727 177.817 176.300 -0.349 0.000 1.136 153 R CA 2.118 57.526 56.100 -1.153 0.000 0.959 153 R CB -0.778 29.081 30.300 -0.735 0.000 0.856 153 R HN 0.895 nan 8.270 nan 0.000 0.437 154 D N -0.084 120.199 120.400 -0.195 0.000 2.104 154 D HA -0.193 4.058 4.640 -0.648 0.000 0.194 154 D C 1.868 178.101 176.300 -0.111 0.000 0.994 154 D CA 1.576 55.526 54.000 -0.084 0.000 0.830 154 D CB 0.027 40.777 40.800 -0.084 0.000 0.959 154 D HN 0.339 nan 8.370 nan 0.000 0.452 155 Q N -1.104 118.599 119.800 -0.162 0.000 2.084 155 Q HA -0.141 3.810 4.340 -0.648 0.000 0.202 155 Q C 2.097 177.913 176.000 -0.306 0.000 0.978 155 Q CA 1.217 56.877 55.803 -0.238 0.000 0.844 155 Q CB -0.314 28.283 28.738 -0.235 0.000 0.898 155 Q HN 0.407 nan 8.270 nan 0.000 0.426 156 F N -0.083 119.583 119.950 -0.474 0.000 2.095 156 F HA -0.282 3.851 4.527 -0.657 0.000 0.298 156 F C 1.564 176.977 175.800 -0.645 0.000 1.104 156 F CA 1.503 59.103 58.000 -0.665 0.000 1.232 156 F CB -0.137 38.495 39.000 -0.614 0.000 0.987 156 F HN 0.042 nan 8.300 nan 0.000 0.475 157 Y N 0.268 120.504 120.300 -0.107 0.000 2.457 157 Y HA -0.049 4.118 4.550 -0.639 0.000 0.292 157 Y C 2.405 178.155 175.900 -0.250 0.000 1.125 157 Y CA 1.215 59.214 58.100 -0.168 0.000 1.254 157 Y CB -0.687 37.748 38.460 -0.041 0.000 1.012 157 Y HN 0.071 nan 8.280 nan 0.000 0.555 158 K N 0.079 120.397 120.400 -0.138 0.000 2.103 158 K HA -0.129 3.803 4.320 -0.648 0.000 0.204 158 K C 1.811 178.281 176.600 -0.216 0.000 1.052 158 K CA 1.079 57.265 56.287 -0.169 0.000 0.945 158 K CB -0.103 32.300 32.500 -0.162 0.000 0.722 158 K HN 0.268 nan 8.250 nan 0.000 0.443 159 M N 0.623 120.019 119.600 -0.340 0.000 2.086 159 M HA -0.112 3.979 4.480 -0.648 0.000 0.261 159 M C 0.917 177.068 176.300 -0.247 0.000 1.067 159 M CA 1.336 56.437 55.300 -0.332 0.000 1.116 159 M CB 0.007 32.116 32.600 -0.819 0.000 1.348 159 M HN 0.019 nan 8.290 nan 0.000 0.407 160 L N 0.812 121.766 121.223 -0.447 0.000 2.865 160 L HA 0.126 4.077 4.340 -0.648 0.000 0.233 160 L C 1.216 177.952 176.870 -0.224 0.000 1.320 160 L CA -0.453 54.179 54.840 -0.346 0.000 1.225 160 L CB -0.389 41.301 42.059 -0.615 0.000 1.542 160 L HN 0.181 nan 8.230 nan 0.000 0.432 161 K N -0.113 120.134 120.400 -0.254 0.000 2.127 161 K HA -0.184 3.747 4.320 -0.648 0.000 0.208 161 K C 1.048 177.288 176.600 -0.601 0.000 1.047 161 K CA 1.413 57.444 56.287 -0.427 0.000 0.927 161 K CB 0.024 32.191 32.500 -0.556 0.000 0.716 161 K HN 0.585 nan 8.250 nan 0.000 0.450 162 H N -0.711 118.118 119.070 -0.401 0.000 3.058 162 H HA 0.151 4.316 4.556 -0.651 0.000 0.266 162 H C 1.678 176.782 175.328 -0.373 0.000 1.135 162 H CA 0.100 55.773 56.048 -0.625 0.000 1.174 162 H CB 0.302 29.078 29.762 -1.643 0.000 1.581 162 H HN 0.240 nan 8.280 nan 0.000 0.553 163 M N -0.857 118.710 119.600 -0.055 0.000 2.374 163 M HA 0.021 4.112 4.480 -0.648 0.000 0.264 163 M C 0.312 176.684 176.300 0.120 0.000 1.067 163 M CA 1.408 56.770 55.300 0.104 0.000 1.103 163 M CB 0.056 32.789 32.600 0.221 0.000 1.402 163 M HN -0.153 nan 8.290 nan 0.000 0.444 164 N N 1.069 119.811 118.700 0.069 0.000 2.235 164 N HA 0.127 4.478 4.740 -0.648 0.000 0.209 164 N C -0.882 174.649 175.510 0.035 0.000 1.122 164 N CA 0.060 53.151 53.050 0.068 0.000 0.845 164 N CB 0.108 38.628 38.487 0.056 0.000 1.004 164 N HN 0.394 nan 8.380 nan 0.000 0.499 165 D N 0.184 120.600 120.400 0.028 0.000 2.341 165 D HA 0.127 4.378 4.640 -0.648 0.000 0.245 165 D C 1.162 177.499 176.300 0.061 0.000 1.106 165 D CA -0.102 53.933 54.000 0.058 0.000 0.905 165 D CB 0.736 41.594 40.800 0.096 0.000 1.202 165 D HN -0.102 nan 8.370 nan 0.000 0.426 166 N N 1.036 119.769 118.700 0.056 0.000 2.550 166 N HA -0.098 4.253 4.740 -0.648 0.000 0.186 166 N C 0.372 175.881 175.510 -0.001 0.000 1.110 166 N CA 0.396 53.460 53.050 0.023 0.000 0.912 166 N CB 0.230 38.731 38.487 0.022 0.000 0.968 166 N HN 0.367 nan 8.380 nan 0.000 0.448 167 D N -0.022 120.417 120.400 0.065 0.000 2.348 167 D HA -0.013 4.238 4.640 -0.648 0.000 0.216 167 D C 0.740 176.965 176.300 -0.123 0.000 0.970 167 D CA 0.283 54.309 54.000 0.043 0.000 0.889 167 D CB 0.180 41.104 40.800 0.207 0.000 0.912 167 D HN 0.155 nan 8.370 nan 0.000 0.524 168 c N -0.603 117.937 118.600 -0.100 0.000 2.365 168 c HA 0.278 4.459 4.570 -0.648 0.000 0.374 168 c C 1.586 175.366 174.090 -0.517 0.000 1.318 168 c CA -0.627 55.538 56.329 -0.274 0.000 2.239 168 c CB 0.819 43.353 42.510 0.039 0.000 2.144 168 c HN 0.417 nan 8.230 nan 0.000 0.581 169 H N -0.406 118.592 119.070 -0.121 0.000 3.058 169 H HA 0.280 4.446 4.556 -0.651 0.000 0.266 169 H C 0.521 175.815 175.328 -0.057 0.000 1.135 169 H CA 0.612 56.584 56.048 -0.126 0.000 1.174 169 H CB 0.334 29.938 29.762 -0.263 0.000 1.581 169 H HN 0.605 nan 8.280 nan 0.000 0.553 170 A N 1.387 124.259 122.820 0.087 0.000 2.674 170 A HA 0.338 4.269 4.320 -0.648 0.000 0.286 170 A C 0.201 177.885 177.584 0.166 0.000 0.980 170 A CA -0.277 51.811 52.037 0.086 0.000 1.028 170 A CB 0.017 19.094 19.000 0.128 0.000 1.199 170 A HN -0.002 nan 8.150 nan 0.000 0.499 171 V N 0.702 120.687 119.914 0.117 0.000 2.557 171 V HA 0.333 4.064 4.120 -0.648 0.000 0.301 171 V C 1.709 177.899 176.094 0.160 0.000 1.026 171 V CA 1.943 64.321 62.300 0.130 0.000 1.137 171 V CB 0.208 32.074 31.823 0.071 0.000 0.917 171 V HN 1.490 nan 8.190 nan 0.000 0.484 172 G N 4.275 113.193 108.800 0.196 0.000 2.179 172 G HA2 -0.366 3.205 3.960 -0.648 0.000 0.260 172 G HA3 -0.366 3.205 3.960 -0.648 0.000 0.260 172 G C 0.556 175.591 174.900 0.226 0.000 0.977 172 G CA 0.748 45.962 45.100 0.189 0.000 0.641 172 G HN 0.770 nan 8.290 nan 0.000 0.533 173 F N 0.674 120.660 119.950 0.060 0.000 2.147 173 F HA 0.497 4.627 4.527 -0.662 0.000 0.291 173 F C 1.087 176.885 175.800 -0.003 0.000 1.093 173 F CA 0.208 58.154 58.000 -0.090 0.000 1.263 173 F CB 0.019 38.801 39.000 -0.364 0.000 1.036 173 F HN 0.009 nan 8.300 nan 0.000 0.481 174 F N 2.306 122.452 119.950 0.327 0.000 2.462 174 F HA 0.247 4.412 4.527 -0.603 0.000 0.354 174 F C 0.692 176.827 175.800 0.558 0.000 1.192 174 F CA -0.619 57.623 58.000 0.402 0.000 1.173 174 F CB -0.553 38.788 39.000 0.568 0.000 1.402 174 F HN -0.130 nan 8.300 nan 0.000 0.595 175 T N -1.123 113.777 114.554 0.576 0.000 2.934 175 T HA 0.175 4.136 4.350 -0.648 0.000 0.283 175 T C 0.901 175.683 174.700 0.135 0.000 1.005 175 T CA -0.521 61.850 62.100 0.452 0.000 1.041 175 T CB 1.056 70.087 68.868 0.272 0.000 1.042 175 T HN 0.478 nan 8.240 nan 0.000 0.505 176 Y N 1.253 121.325 120.300 -0.380 0.000 2.165 176 Y HA -0.132 4.029 4.550 -0.650 0.000 0.286 176 Y C 1.928 177.607 175.900 -0.368 0.000 1.155 176 Y CA 2.047 59.562 58.100 -0.974 0.000 1.164 176 Y CB -0.512 37.488 38.460 -0.768 0.000 0.978 176 Y HN 0.723 nan 8.280 nan 0.000 0.513 177 D N 0.008 120.343 120.400 -0.109 0.000 2.144 177 D HA -0.184 4.067 4.640 -0.648 0.000 0.199 177 D C 2.291 178.496 176.300 -0.157 0.000 0.984 177 D CA 1.462 55.378 54.000 -0.140 0.000 0.834 177 D CB -0.574 40.224 40.800 -0.002 0.000 0.955 177 D HN 0.485 nan 8.370 nan 0.000 0.465 178 A N 0.390 123.187 122.820 -0.038 0.000 1.902 178 A HA -0.176 3.756 4.320 -0.648 0.000 0.217 178 A C 2.096 179.651 177.584 -0.048 0.000 1.181 178 A CA 1.037 53.110 52.037 0.061 0.000 0.623 178 A CB -0.936 18.221 19.000 0.263 0.000 0.818 178 A HN 0.263 nan 8.150 nan 0.000 0.443 179 F N 0.907 120.541 119.950 -0.527 0.000 2.102 179 F HA -0.165 3.960 4.527 -0.669 0.000 0.298 179 F C 1.941 177.412 175.800 -0.550 0.000 1.105 179 F CA 1.477 58.897 58.000 -0.967 0.000 1.239 179 F CB -0.174 38.124 39.000 -1.170 0.000 0.991 179 F HN 0.140 nan 8.300 nan 0.000 0.474 180 I N 0.278 120.396 120.570 -0.753 0.000 2.226 180 I HA -0.259 3.522 4.170 -0.648 0.000 0.245 180 I C 2.321 178.179 176.117 -0.432 0.000 1.100 180 I CA 1.727 62.618 61.300 -0.682 0.000 1.374 180 I CB -1.902 35.730 38.000 -0.614 0.000 1.057 180 I HN 0.198 nan 8.210 nan 0.000 0.413 181 T N 1.361 115.737 114.554 -0.298 0.000 2.708 181 T HA -0.107 3.854 4.350 -0.648 0.000 0.266 181 T C 2.075 176.691 174.700 -0.140 0.000 1.037 181 T CA 1.571 63.569 62.100 -0.170 0.000 1.146 181 T CB -0.293 68.518 68.868 -0.094 0.000 0.865 181 T HN 0.448 nan 8.240 nan 0.000 0.435 182 A N 1.529 124.270 122.820 -0.131 0.000 1.902 182 A HA 0.120 4.051 4.320 -0.648 0.000 0.217 182 A C 2.622 180.182 177.584 -0.040 0.000 1.181 182 A CA 1.844 53.868 52.037 -0.021 0.000 0.623 182 A CB -1.101 17.954 19.000 0.092 0.000 0.818 182 A HN 0.511 nan 8.150 nan 0.000 0.443 183 A N -0.314 122.346 122.820 -0.266 0.000 2.070 183 A HA -0.136 3.795 4.320 -0.648 0.000 0.220 183 A C 1.980 179.537 177.584 -0.045 0.000 1.159 183 A CA 1.646 53.574 52.037 -0.183 0.000 0.656 183 A CB -0.424 18.333 19.000 -0.405 0.000 0.800 183 A HN 0.577 nan 8.150 nan 0.000 0.453 184 K N 0.029 120.363 120.400 -0.110 0.000 2.280 184 K HA -0.033 3.899 4.320 -0.648 0.000 0.202 184 K C 1.684 178.203 176.600 -0.134 0.000 1.047 184 K CA 1.190 57.417 56.287 -0.101 0.000 0.942 184 K CB -0.079 32.356 32.500 -0.108 0.000 0.739 184 K HN 0.398 nan 8.250 nan 0.000 0.457 185 S N 0.180 115.761 115.700 -0.197 0.000 2.561 185 S HA 0.039 4.120 4.470 -0.648 0.000 0.225 185 S C -0.069 174.018 174.600 -0.855 0.000 0.977 185 S CA 0.548 58.445 58.200 -0.506 0.000 0.926 185 S CB 0.078 62.910 63.200 -0.614 0.000 0.769 185 S HN 0.150 nan 8.310 nan 0.000 0.533 186 F N 0.872 120.784 119.950 -0.064 0.000 2.710 186 F HA 0.351 4.514 4.527 -0.605 0.000 0.345 186 F C -2.124 173.662 175.800 -0.023 0.000 1.362 186 F CA -2.141 55.826 58.000 -0.056 0.000 1.175 186 F CB 1.122 40.056 39.000 -0.110 0.000 1.561 186 F HN -0.083 nan 8.300 nan 0.000 0.593 187 P HA -0.170 nan 4.420 nan 0.000 0.219 187 P C 1.539 178.876 177.300 0.062 0.000 1.146 187 P CA 1.462 64.583 63.100 0.035 0.000 0.808 187 P CB 0.140 31.837 31.700 -0.005 0.000 0.779 188 S N -1.761 113.982 115.700 0.071 0.000 2.527 188 S HA -0.026 4.055 4.470 -0.648 0.000 0.222 188 S C 0.599 175.270 174.600 0.118 0.000 0.985 188 S CA -0.502 57.744 58.200 0.078 0.000 0.921 188 S CB -1.291 61.950 63.200 0.068 0.000 0.772 188 S HN -0.004 nan 8.310 nan 0.000 0.529 189 F N 3.765 123.682 119.950 -0.055 0.000 2.571 189 F HA 0.457 4.595 4.527 -0.649 0.000 0.384 189 F C 1.415 177.222 175.800 0.013 0.000 1.058 189 F CA 0.379 58.363 58.000 -0.027 0.000 1.200 189 F CB -0.261 38.676 39.000 -0.104 0.000 1.077 189 F HN 0.355 nan 8.300 nan 0.000 0.558 190 G N 4.347 112.862 108.800 -0.475 0.000 2.168 190 G HA2 -0.362 3.209 3.960 -0.648 0.000 0.263 190 G HA3 -0.362 3.209 3.960 -0.648 0.000 0.263 190 G C 0.595 175.399 174.900 -0.161 0.000 0.977 190 G CA 0.510 45.348 45.100 -0.436 0.000 0.659 190 G HN 0.667 nan 8.290 nan 0.000 0.533 191 N N -0.029 118.644 118.700 -0.045 0.000 2.241 191 N HA 0.173 4.524 4.740 -0.648 0.000 0.238 191 N C -0.270 175.266 175.510 0.043 0.000 1.244 191 N CA 0.387 53.436 53.050 -0.002 0.000 0.880 191 N CB 0.975 39.466 38.487 0.006 0.000 1.179 191 N HN 0.289 nan 8.380 nan 0.000 0.513 192 T N 0.291 114.890 114.554 0.074 0.000 2.770 192 T HA 0.671 4.632 4.350 -0.648 0.000 0.283 192 T C 0.604 175.328 174.700 0.039 0.000 0.988 192 T CA -0.176 61.975 62.100 0.086 0.000 0.957 192 T CB 1.819 70.787 68.868 0.166 0.000 0.930 192 T HN 0.401 nan 8.240 nan 0.000 0.443 193 G N 4.149 112.967 108.800 0.029 0.000 2.627 193 G HA2 -0.063 3.508 3.960 -0.648 0.000 0.214 193 G HA3 -0.063 3.508 3.960 -0.648 0.000 0.214 193 G C -0.760 174.147 174.900 0.011 0.000 1.331 193 G CA -0.332 44.779 45.100 0.018 0.000 0.891 193 G HN 0.913 nan 8.290 nan 0.000 0.539 194 D N -0.376 120.030 120.400 0.010 0.000 2.414 194 D HA 0.425 4.676 4.640 -0.648 0.000 0.251 194 D C 2.090 178.389 176.300 -0.002 0.000 1.252 194 D CA -0.209 53.795 54.000 0.007 0.000 0.999 194 D CB 0.108 40.914 40.800 0.011 0.000 1.093 194 D HN 0.495 nan 8.370 nan 0.000 0.515 195 L N -0.257 120.964 121.223 -0.003 0.000 2.042 195 L HA -0.208 3.743 4.340 -0.648 0.000 0.210 195 L C 2.539 179.394 176.870 -0.025 0.000 1.076 195 L CA 1.839 56.671 54.840 -0.013 0.000 0.749 195 L CB -0.749 41.310 42.059 0.000 0.000 0.893 195 L HN 0.605 nan 8.230 nan 0.000 0.432 196 A N -0.288 122.528 122.820 -0.005 0.000 1.902 196 A HA -0.281 3.651 4.320 -0.648 0.000 0.217 196 A C 2.335 179.917 177.584 -0.004 0.000 1.181 196 A CA 2.046 54.083 52.037 0.000 0.000 0.623 196 A CB -0.513 18.498 19.000 0.019 0.000 0.818 196 A HN 0.447 nan 8.150 nan 0.000 0.443 197 M N -0.901 118.701 119.600 0.004 0.000 2.132 197 M HA -0.146 3.945 4.480 -0.648 0.000 0.263 197 M C 2.247 178.542 176.300 -0.008 0.000 1.065 197 M CA 1.598 56.908 55.300 0.017 0.000 1.122 197 M CB -0.100 32.512 32.600 0.020 0.000 1.365 197 M HN 0.381 nan 8.290 nan 0.000 0.411 198 R N 0.117 120.590 120.500 -0.045 0.000 2.075 198 R HA -0.095 3.856 4.340 -0.648 0.000 0.232 198 R C 2.164 178.352 176.300 -0.186 0.000 1.126 198 R CA 1.650 57.694 56.100 -0.094 0.000 0.963 198 R CB -0.268 29.979 30.300 -0.089 0.000 0.858 198 R HN 0.396 nan 8.270 nan 0.000 0.435 199 K N 0.703 120.956 120.400 -0.244 0.000 2.097 199 K HA -0.160 3.772 4.320 -0.648 0.000 0.206 199 K C 2.082 178.457 176.600 -0.376 0.000 1.049 199 K CA 1.166 57.129 56.287 -0.540 0.000 0.933 199 K CB -0.060 32.141 32.500 -0.499 0.000 0.717 199 K HN 0.061 nan 8.250 nan 0.000 0.442 200 K N 1.651 121.997 120.400 -0.090 0.000 2.057 200 K HA -0.241 3.690 4.320 -0.648 0.000 0.207 200 K C 2.113 178.844 176.600 0.219 0.000 1.049 200 K CA 1.716 58.071 56.287 0.113 0.000 0.931 200 K CB 0.043 32.636 32.500 0.155 0.000 0.714 200 K HN 0.137 nan 8.250 nan 0.000 0.440 201 E N 0.357 120.640 120.200 0.139 0.000 2.058 201 E HA -0.203 3.758 4.350 -0.648 0.000 0.194 201 E C 1.894 178.584 176.600 0.150 0.000 0.997 201 E CA 1.381 57.919 56.400 0.229 0.000 0.801 201 E CB 0.035 29.826 29.700 0.152 0.000 0.746 201 E HN 0.242 nan 8.360 nan 0.000 0.450 202 I N 1.226 121.777 120.570 -0.030 0.000 2.226 202 I HA -0.204 3.577 4.170 -0.648 0.000 0.245 202 I C 2.560 178.906 176.117 0.381 0.000 1.100 202 I CA 1.326 62.672 61.300 0.077 0.000 1.374 202 I CB -1.633 36.337 38.000 -0.051 0.000 1.057 202 I HN 0.214 nan 8.210 nan 0.000 0.413 203 A N 0.936 123.962 122.820 0.343 0.000 1.902 203 A HA -0.112 3.819 4.320 -0.648 0.000 0.217 203 A C 2.571 180.604 177.584 0.749 0.000 1.181 203 A CA 2.009 54.418 52.037 0.620 0.000 0.623 203 A CB -0.724 18.605 19.000 0.549 0.000 0.818 203 A HN 0.414 nan 8.150 nan 0.000 0.443 204 A N -1.292 121.933 122.820 0.676 0.000 1.898 204 A HA 0.018 3.949 4.320 -0.648 0.000 0.216 204 A C 2.048 179.887 177.584 0.425 0.000 1.181 204 A CA 1.483 53.904 52.037 0.641 0.000 0.620 204 A CB -0.685 18.712 19.000 0.660 0.000 0.819 204 A HN 0.689 nan 8.150 nan 0.000 0.442 205 F N -0.412 119.430 119.950 -0.181 0.000 2.102 205 F HA -0.138 4.361 4.527 -0.046 0.000 0.298 205 F C 1.823 177.451 175.800 -0.286 0.000 1.105 205 F CA 1.748 59.280 58.000 -0.779 0.000 1.239 205 F CB -0.326 38.120 39.000 -0.923 0.000 0.991 205 F HN 0.195 nan 8.300 nan 0.000 0.474 206 F N 0.673 120.706 119.950 0.138 0.000 2.259 206 F HA 0.061 4.263 4.527 -0.542 0.000 0.298 206 F C 2.622 178.601 175.800 0.299 0.000 1.088 206 F CA 1.198 59.236 58.000 0.065 0.000 1.358 206 F CB -1.304 37.596 39.000 -0.167 0.000 1.040 206 F HN 0.065 nan 8.300 nan 0.000 0.505 207 G N -0.707 108.495 108.800 0.669 0.000 2.421 207 G HA2 -0.196 3.375 3.960 -0.648 0.000 0.216 207 G HA3 -0.196 3.375 3.960 -0.648 0.000 0.216 207 G C 1.628 176.769 174.900 0.401 0.000 1.171 207 G CA 0.508 45.993 45.100 0.642 0.000 0.775 207 G HN 0.213 nan 8.290 nan 0.000 0.543 208 Q N 0.277 120.253 119.800 0.293 0.000 2.083 208 Q HA -0.087 3.864 4.340 -0.648 0.000 0.198 208 Q C 2.979 178.962 176.000 -0.030 0.000 0.969 208 Q CA 1.897 57.787 55.803 0.146 0.000 0.838 208 Q CB -0.906 27.910 28.738 0.129 0.000 0.900 208 Q HN 0.670 nan 8.270 nan 0.000 0.436 209 T N -1.704 112.705 114.554 -0.243 0.000 2.951 209 T HA -0.006 3.955 4.350 -0.648 0.000 0.268 209 T C 2.153 176.643 174.700 -0.349 0.000 1.073 209 T CA 1.304 63.168 62.100 -0.394 0.000 1.134 209 T CB -0.139 68.330 68.868 -0.665 0.000 0.884 209 T HN -0.002 nan 8.240 nan 0.000 0.479 210 S N 0.961 116.548 115.700 -0.188 0.000 2.368 210 S HA -0.120 3.961 4.470 -0.648 0.000 0.225 210 S C 1.818 176.074 174.600 -0.574 0.000 1.030 210 S CA 1.466 59.392 58.200 -0.456 0.000 0.999 210 S CB -0.569 62.078 63.200 -0.921 0.000 0.844 210 S HN 0.849 nan 8.310 nan 0.000 0.459 211 H N 1.796 120.643 119.070 -0.371 0.000 2.321 211 H HA -0.025 4.129 4.556 -0.669 0.000 0.300 211 H C 1.981 177.309 175.328 -0.001 0.000 1.087 211 H CA 1.800 57.868 56.048 0.034 0.000 1.319 211 H CB -0.105 29.773 29.762 0.193 0.000 1.379 211 H HN 0.208 nan 8.280 nan 0.000 0.501 212 E N -0.459 119.626 120.200 -0.192 0.000 2.204 212 E HA -0.106 3.855 4.350 -0.648 0.000 0.195 212 E C 1.523 177.979 176.600 -0.240 0.000 0.990 212 E CA 1.636 57.897 56.400 -0.233 0.000 0.821 212 E CB -0.190 29.394 29.700 -0.193 0.000 0.750 212 E HN 0.758 nan 8.360 nan 0.000 0.477 213 T N -2.619 111.794 114.554 -0.235 0.000 3.182 213 T HA 0.122 4.083 4.350 -0.648 0.000 0.277 213 T C 0.655 175.439 174.700 0.139 0.000 1.013 213 T CA -0.295 61.746 62.100 -0.098 0.000 0.900 213 T CB 0.323 68.977 68.868 -0.356 0.000 1.098 213 T HN -0.165 nan 8.240 nan 0.000 0.543 214 T N 0.850 115.474 114.554 0.116 0.000 2.918 214 T HA 0.487 4.449 4.350 -0.648 0.000 0.302 214 T C 1.248 176.234 174.700 0.477 0.000 1.045 214 T CA 0.276 62.576 62.100 0.333 0.000 1.114 214 T CB 0.562 69.688 68.868 0.429 0.000 0.965 214 T HN 0.420 nan 8.240 nan 0.000 0.540 215 G N 2.568 111.698 108.800 0.549 0.000 3.453 215 G HA2 0.436 4.008 3.960 -0.648 0.000 0.263 215 G HA3 0.436 4.008 3.960 -0.648 0.000 0.263 215 G C 0.620 175.734 174.900 0.356 0.000 1.060 215 G CA 0.007 45.407 45.100 0.500 0.000 0.793 215 G HN 0.952 nan 8.290 nan 0.000 0.532 216 G N 0.000 109.037 108.800 0.394 0.000 2.539 216 G HA2 0.472 4.043 3.960 -0.648 0.000 0.258 216 G HA3 0.472 4.043 3.960 -0.648 0.000 0.258 216 G C -0.508 174.566 174.900 0.290 0.000 1.202 216 G CA -0.442 44.788 45.100 0.217 0.000 0.851 216 G HN 0.594 nan 8.290 nan 0.000 0.556 217 W N -1.103 120.107 121.300 -0.150 0.000 2.923 217 W HA 0.516 4.784 4.660 -0.653 0.000 0.373 217 W C 0.939 177.394 176.519 -0.106 0.000 1.205 217 W CA -0.159 57.127 57.345 -0.098 0.000 1.180 217 W CB 0.402 29.802 29.460 -0.100 0.000 1.477 217 W HN 0.437 nan 8.180 nan 0.000 0.581 218 S N 0.483 116.038 115.700 -0.242 0.000 2.407 218 S HA -0.092 3.989 4.470 -0.648 0.000 0.235 218 S C 1.377 175.622 174.600 -0.593 0.000 1.036 218 S CA 2.090 60.109 58.200 -0.301 0.000 1.013 218 S CB -0.642 62.533 63.200 -0.042 0.000 0.820 218 S HN 0.768 nan 8.310 nan 0.000 0.476 219 G N 0.031 108.091 108.800 -1.233 0.000 3.277 219 G HA2 0.524 4.095 3.960 -0.648 0.000 0.243 219 G HA3 0.524 4.095 3.960 -0.648 0.000 0.243 219 G C 0.148 174.229 174.900 -1.365 0.000 1.107 219 G CA 0.164 44.708 45.100 -0.927 0.000 0.771 219 G HN 0.564 nan 8.290 nan 0.000 0.544 220 A N 1.358 122.994 122.820 -1.974 0.000 2.488 220 A HA 0.542 4.473 4.320 -0.648 0.000 0.249 220 A C -2.078 175.177 177.584 -0.550 0.000 1.083 220 A CA -0.918 50.188 52.037 -1.552 0.000 0.768 220 A CB 0.079 18.140 19.000 -1.565 0.000 1.017 220 A HN 0.140 nan 8.150 nan 0.000 0.496 221 P HA -0.008 nan 4.420 nan 0.000 0.261 221 P C -0.086 177.346 177.300 0.219 0.000 1.165 221 P CA 0.925 64.058 63.100 0.054 0.000 0.759 221 P CB 0.235 32.014 31.700 0.132 0.000 0.772 222 D N 0.941 121.420 120.400 0.132 0.000 2.946 222 D HA -0.165 4.086 4.640 -0.648 0.000 0.202 222 D C 0.649 177.005 176.300 0.093 0.000 1.068 222 D CA 2.151 56.236 54.000 0.143 0.000 1.011 222 D CB -1.566 39.386 40.800 0.253 0.000 1.105 222 D HN 0.832 nan 8.370 nan 0.000 0.425 223 G N -0.643 108.187 108.800 0.050 0.000 2.640 223 G HA2 0.310 3.881 3.960 -0.648 0.000 0.686 223 G HA3 0.310 3.881 3.960 -0.648 0.000 0.686 223 G C 0.789 175.715 174.900 0.043 0.000 1.229 223 G CA 0.322 45.407 45.100 -0.025 0.000 0.796 223 G HN 0.727 nan 8.290 nan 0.000 0.654 224 A N 1.149 123.914 122.820 -0.092 0.000 1.986 224 A HA -0.139 3.793 4.320 -0.648 0.000 0.220 224 A C 2.093 179.641 177.584 -0.060 0.000 1.171 224 A CA 2.489 54.494 52.037 -0.054 0.000 0.640 224 A CB -0.480 18.457 19.000 -0.104 0.000 0.811 224 A HN 2.007 nan 8.150 nan 0.000 0.451 225 N N -0.103 118.434 118.700 -0.271 0.000 2.421 225 N HA -0.039 4.312 4.740 -0.648 0.000 0.201 225 N C 0.702 176.189 175.510 -0.037 0.000 1.198 225 N CA 1.363 54.011 53.050 -0.670 0.000 0.838 225 N CB -0.895 37.189 38.487 -0.672 0.000 1.011 225 N HN 0.454 nan 8.380 nan 0.000 0.463 226 T N -6.378 108.323 114.554 0.245 0.000 3.044 226 T HA 0.184 4.145 4.350 -0.648 0.000 0.260 226 T C -0.046 174.811 174.700 0.261 0.000 1.019 226 T CA -0.531 61.739 62.100 0.285 0.000 0.921 226 T CB -0.602 68.386 68.868 0.199 0.000 1.053 226 T HN 0.207 nan 8.240 nan 0.000 0.533 227 W N 2.394 123.956 121.300 0.436 0.000 3.015 227 W HA 0.652 4.919 4.660 -0.655 0.000 0.429 227 W C 1.135 177.915 176.519 0.435 0.000 0.976 227 W CA -1.291 56.291 57.345 0.394 0.000 2.086 227 W CB 0.033 29.659 29.460 0.277 0.000 1.125 227 W HN 0.350 nan 8.180 nan 0.000 0.721 228 G N -0.816 108.314 108.800 0.551 0.000 2.554 228 G HA2 0.104 3.676 3.960 -0.648 0.000 0.238 228 G HA3 0.104 3.676 3.960 -0.648 0.000 0.238 228 G C -0.438 174.680 174.900 0.364 0.000 1.259 228 G CA 0.138 45.402 45.100 0.273 0.000 0.843 228 G HN 0.377 nan 8.290 nan 0.000 0.582 229 Y N -1.294 119.017 120.300 0.019 0.000 4.032 229 Y HA -0.220 3.929 4.550 -0.668 0.000 0.230 229 Y C 2.015 178.049 175.900 0.224 0.000 1.202 229 Y CA 0.108 58.224 58.100 0.027 0.000 1.878 229 Y CB -1.869 36.528 38.460 -0.105 0.000 1.586 229 Y HN 0.601 nan 8.280 nan 0.000 0.673 230 c N -0.642 118.143 118.600 0.308 0.000 2.485 230 c HA 0.125 4.306 4.570 -0.648 0.000 0.277 230 c C 0.922 175.029 174.090 0.028 0.000 1.376 230 c CA 0.564 57.017 56.329 0.207 0.000 1.759 230 c CB -0.603 42.061 42.510 0.257 0.000 1.970 230 c HN 0.356 nan 8.230 nan 0.000 0.509 231 Y N 0.353 120.807 120.300 0.256 0.000 2.485 231 Y HA 0.363 4.520 4.550 -0.657 0.000 0.345 231 Y C 0.993 177.019 175.900 0.210 0.000 0.998 231 Y CA -0.617 57.592 58.100 0.181 0.000 1.059 231 Y CB 1.073 39.567 38.460 0.057 0.000 1.234 231 Y HN 0.110 nan 8.280 nan 0.000 0.461 232 K N 0.292 120.858 120.400 0.276 0.000 2.355 232 K HA 0.261 4.192 4.320 -0.648 0.000 0.198 232 K C -0.517 176.139 176.600 0.092 0.000 1.039 232 K CA 0.181 56.587 56.287 0.197 0.000 1.075 232 K CB 0.761 33.062 32.500 -0.332 0.000 0.870 232 K HN 0.769 nan 8.250 nan 0.000 0.540 233 E N 0.405 120.652 120.200 0.079 0.000 2.437 233 E HA 0.164 4.125 4.350 -0.648 0.000 0.280 233 E C -1.551 175.026 176.600 -0.038 0.000 1.044 233 E CA -1.046 55.382 56.400 0.048 0.000 0.826 233 E CB 0.898 30.645 29.700 0.078 0.000 1.358 233 E HN 0.117 nan 8.360 nan 0.000 0.459 234 E N 0.706 120.859 120.200 -0.079 0.000 2.413 234 E HA 0.032 3.993 4.350 -0.648 0.000 0.263 234 E C 0.531 176.950 176.600 -0.303 0.000 1.015 234 E CA 0.073 56.356 56.400 -0.195 0.000 0.916 234 E CB 0.616 30.232 29.700 -0.140 0.000 0.947 234 E HN 0.525 nan 8.360 nan 0.000 0.440 235 I N 1.951 122.324 120.570 -0.328 0.000 2.233 235 I HA -0.140 3.641 4.170 -0.648 0.000 0.243 235 I C 1.029 176.976 176.117 -0.284 0.000 1.093 235 I CA 0.488 61.605 61.300 -0.306 0.000 1.380 235 I CB -0.078 37.727 38.000 -0.325 0.000 1.067 235 I HN 0.524 nan 8.210 nan 0.000 0.413 236 D N 1.926 122.182 120.400 -0.241 0.000 2.338 236 D HA 0.054 4.305 4.640 -0.648 0.000 0.255 236 D C 0.282 176.423 176.300 -0.264 0.000 1.237 236 D CA 0.377 54.261 54.000 -0.192 0.000 0.883 236 D CB 0.658 41.398 40.800 -0.100 0.000 1.087 236 D HN 0.132 nan 8.370 nan 0.000 0.485 237 K N 1.368 121.566 120.400 -0.336 0.000 2.455 237 K HA 0.049 3.980 4.320 -0.648 0.000 0.206 237 K C 1.523 178.081 176.600 -0.071 0.000 1.027 237 K CA -0.053 55.941 56.287 -0.488 0.000 1.113 237 K CB 0.546 32.557 32.500 -0.814 0.000 0.850 237 K HN 0.304 nan 8.250 nan 0.000 0.503 238 S N 0.239 115.950 115.700 0.019 0.000 2.436 238 S HA -0.092 3.990 4.470 -0.648 0.000 0.228 238 S C 0.680 175.454 174.600 0.290 0.000 1.014 238 S CA 0.505 58.781 58.200 0.127 0.000 0.950 238 S CB -0.102 63.124 63.200 0.042 0.000 0.784 238 S HN 0.204 nan 8.310 nan 0.000 0.504 239 D N 2.132 122.683 120.400 0.252 0.000 2.280 239 D HA 0.413 4.665 4.640 -0.648 0.000 0.236 239 D C -2.231 174.189 176.300 0.199 0.000 1.082 239 D CA -2.648 51.416 54.000 0.107 0.000 0.834 239 D CB 1.841 42.569 40.800 -0.120 0.000 1.100 239 D HN -0.068 nan 8.370 nan 0.000 0.486 240 P HA -0.024 nan 4.420 nan 0.000 0.230 240 P C -0.621 176.576 177.300 -0.172 0.000 1.158 240 P CA 0.422 63.220 63.100 -0.503 0.000 0.769 240 P CB -0.153 31.079 31.700 -0.781 0.000 0.807 241 H N -3.124 115.642 119.070 -0.505 0.000 2.592 241 H HA -0.148 4.021 4.556 -0.644 0.000 0.323 241 H C -0.510 174.503 175.328 -0.526 0.000 1.117 241 H CA -0.265 55.108 56.048 -1.125 0.000 1.120 241 H CB -2.684 26.277 29.762 -1.335 0.000 1.561 241 H HN 0.226 nan 8.280 nan 0.000 0.409 242 C N 1.292 120.567 119.300 -0.043 0.000 2.281 242 C HA 0.248 4.319 4.460 -0.648 0.000 0.323 242 C C 0.516 175.733 174.990 0.379 0.000 1.270 242 C CA -0.958 58.171 59.018 0.185 0.000 1.559 242 C CB 0.663 28.450 27.740 0.079 0.000 2.239 242 C HN 0.631 nan 8.230 nan 0.000 0.488 243 D N 1.718 122.406 120.400 0.481 0.000 2.428 243 D HA 0.139 4.391 4.640 -0.648 0.000 0.221 243 D C 1.230 177.669 176.300 0.232 0.000 1.123 243 D CA -0.029 54.204 54.000 0.389 0.000 0.869 243 D CB 1.012 42.082 40.800 0.450 0.000 1.032 243 D HN 0.627 nan 8.370 nan 0.000 0.506 244 S N 2.511 118.307 115.700 0.161 0.000 2.515 244 S HA -0.099 3.982 4.470 -0.648 0.000 0.231 244 S C 1.311 175.959 174.600 0.081 0.000 0.987 244 S CA 0.356 58.619 58.200 0.105 0.000 0.936 244 S CB -0.369 62.876 63.200 0.076 0.000 0.766 244 S HN 0.539 nan 8.310 nan 0.000 0.528 245 N N 1.801 120.549 118.700 0.080 0.000 2.331 245 N HA 0.007 4.358 4.740 -0.648 0.000 0.180 245 N C 0.410 175.945 175.510 0.042 0.000 1.019 245 N CA 0.188 53.265 53.050 0.046 0.000 0.881 245 N CB -0.158 38.345 38.487 0.027 0.000 0.972 245 N HN 0.336 nan 8.380 nan 0.000 0.435 246 N N 1.564 120.313 118.700 0.081 0.000 2.438 246 N HA -0.018 4.333 4.740 -0.648 0.000 0.267 246 N C 0.517 176.054 175.510 0.044 0.000 1.222 246 N CA 0.152 53.253 53.050 0.084 0.000 0.930 246 N CB 0.737 39.347 38.487 0.205 0.000 1.083 246 N HN 0.218 nan 8.380 nan 0.000 0.476 247 L N 2.744 123.955 121.223 -0.020 0.000 2.416 247 L HA 0.095 4.046 4.340 -0.648 0.000 0.216 247 L C 2.121 178.900 176.870 -0.151 0.000 1.098 247 L CA 0.325 55.129 54.840 -0.060 0.000 0.840 247 L CB -0.057 41.965 42.059 -0.061 0.000 0.981 247 L HN 0.575 nan 8.230 nan 0.000 0.462 248 E N 0.379 120.418 120.200 -0.269 0.000 2.158 248 E HA -0.142 3.819 4.350 -0.648 0.000 0.191 248 E C 0.020 176.141 176.600 -0.799 0.000 0.982 248 E CA 0.763 56.771 56.400 -0.653 0.000 0.823 248 E CB 0.220 29.364 29.700 -0.926 0.000 0.766 248 E HN 0.459 nan 8.360 nan 0.000 0.468 249 W N 2.242 123.563 121.300 0.036 0.000 2.148 249 W HA 0.340 4.618 4.660 -0.636 0.000 0.288 249 W C -2.369 174.149 176.519 -0.000 0.000 0.920 249 W CA -2.278 55.080 57.345 0.021 0.000 1.904 249 W CB 0.863 30.345 29.460 0.036 0.000 2.083 249 W HN -0.072 nan 8.180 nan 0.000 0.398 250 P HA 0.023 nan 4.420 nan 0.000 0.268 250 P C 0.249 177.609 177.300 0.101 0.000 1.204 250 P CA 0.056 63.215 63.100 0.099 0.000 0.768 250 P CB 0.895 32.631 31.700 0.061 0.000 0.842 251 C N 2.655 122.010 119.300 0.092 0.000 2.662 251 C HA 0.399 4.471 4.460 -0.648 0.000 0.420 251 C C 1.352 176.439 174.990 0.161 0.000 1.314 251 C CA -0.229 58.877 59.018 0.147 0.000 1.963 251 C CB -0.483 27.359 27.740 0.170 0.000 2.686 251 C HN 0.604 nan 8.230 nan 0.000 0.609 252 A N 4.942 127.899 122.820 0.227 0.000 2.328 252 A HA 0.582 4.513 4.320 -0.648 0.000 0.284 252 A C -2.235 175.381 177.584 0.052 0.000 1.160 252 A CA -1.032 51.075 52.037 0.117 0.000 0.818 252 A CB -0.210 18.853 19.000 0.105 0.000 1.087 252 A HN 0.739 nan 8.150 nan 0.000 0.504 253 P HA 0.246 nan 4.420 nan 0.000 0.264 253 P C 1.113 178.409 177.300 -0.007 0.000 1.193 253 P CA 1.779 64.883 63.100 0.007 0.000 0.763 253 P CB 0.654 32.362 31.700 0.014 0.000 0.810 254 G N 1.330 110.120 108.800 -0.016 0.000 2.212 254 G HA2 -0.229 3.343 3.960 -0.648 0.000 0.266 254 G HA3 -0.229 3.343 3.960 -0.648 0.000 0.266 254 G C 0.203 175.137 174.900 0.057 0.000 0.978 254 G CA 0.038 45.158 45.100 0.033 0.000 0.632 254 G HN 0.497 nan 8.290 nan 0.000 0.537 255 K N -0.189 120.152 120.400 -0.098 0.000 2.098 255 K HA 0.714 4.646 4.320 -0.648 0.000 0.261 255 K C -0.531 175.777 176.600 -0.487 0.000 0.987 255 K CA -0.548 55.592 56.287 -0.245 0.000 0.916 255 K CB 0.927 33.170 32.500 -0.428 0.000 1.039 255 K HN 0.151 nan 8.250 nan 0.000 0.455 256 F N 0.927 120.404 119.950 -0.787 0.000 2.507 256 F HA 0.242 4.378 4.527 -0.651 0.000 0.325 256 F C 0.180 175.248 175.800 -1.221 0.000 1.116 256 F CA -0.780 56.768 58.000 -0.754 0.000 0.930 256 F CB 1.234 39.995 39.000 -0.397 0.000 1.146 256 F HN 0.414 nan 8.300 nan 0.000 0.447 257 Y N 2.709 122.683 120.300 -0.543 0.000 2.801 257 Y HA 0.158 4.317 4.550 -0.652 0.000 0.318 257 Y C -0.055 175.444 175.900 -0.668 0.000 1.073 257 Y CA -1.348 56.285 58.100 -0.777 0.000 1.360 257 Y CB -0.997 37.085 38.460 -0.630 0.000 1.220 257 Y HN 0.409 nan 8.280 nan 0.000 0.536 258 Y N -1.288 118.762 120.300 -0.417 0.000 2.279 258 Y HA 0.528 4.686 4.550 -0.654 0.000 0.350 258 Y C 1.122 176.838 175.900 -0.308 0.000 1.288 258 Y CA -1.808 55.879 58.100 -0.688 0.000 1.547 258 Y CB -0.058 38.202 38.460 -0.333 0.000 1.381 258 Y HN 0.189 nan 8.280 nan 0.000 0.630 259 G N 1.507 110.302 108.800 -0.008 0.000 2.340 259 G HA2 0.390 3.961 3.960 -0.648 0.000 0.245 259 G HA3 0.390 3.961 3.960 -0.648 0.000 0.245 259 G C -0.470 174.514 174.900 0.140 0.000 1.294 259 G CA -0.823 44.301 45.100 0.040 0.000 0.896 259 G HN 0.670 nan 8.290 nan 0.000 0.522 260 R N 1.388 121.949 120.500 0.102 0.000 2.673 260 R HA 0.663 4.614 4.340 -0.648 0.000 0.281 260 R C 0.302 176.638 176.300 0.060 0.000 0.991 260 R CA 0.091 56.256 56.100 0.109 0.000 0.896 260 R CB 2.166 32.557 30.300 0.153 0.000 1.201 260 R HN 1.260 nan 8.270 nan 0.000 0.457 261 G N 2.656 111.522 108.800 0.110 0.000 2.760 261 G HA2 -0.191 3.381 3.960 -0.648 0.000 0.246 261 G HA3 -0.191 3.381 3.960 -0.648 0.000 0.246 261 G C -2.207 172.687 174.900 -0.010 0.000 1.359 261 G CA -0.978 44.214 45.100 0.153 0.000 0.861 261 G HN 0.434 nan 8.290 nan 0.000 0.541 262 P HA 0.022 nan 4.420 nan 0.000 0.222 262 P C 1.629 178.715 177.300 -0.358 0.000 1.147 262 P CA 1.727 64.550 63.100 -0.463 0.000 0.790 262 P CB 0.080 31.500 31.700 -0.466 0.000 0.780 263 M N -2.244 117.223 119.600 -0.221 0.000 2.356 263 M HA 0.284 4.375 4.480 -0.648 0.000 0.262 263 M C 0.041 176.207 176.300 -0.224 0.000 1.097 263 M CA 0.028 55.175 55.300 -0.256 0.000 0.991 263 M CB -0.321 32.119 32.600 -0.267 0.000 1.450 263 M HN -0.274 nan 8.290 nan 0.000 0.495 264 M N 0.749 120.260 119.600 -0.148 0.000 2.253 264 M HA -0.213 3.878 4.480 -0.648 0.000 0.195 264 M C -0.540 175.708 176.300 -0.088 0.000 0.512 264 M CA 0.266 55.509 55.300 -0.094 0.000 0.442 264 M CB -2.664 29.880 32.600 -0.093 0.000 1.189 264 M HN 0.293 nan 8.290 nan 0.000 0.923 265 L N 1.103 122.257 121.223 -0.114 0.000 2.640 265 L HA 0.057 4.008 4.340 -0.648 0.000 0.280 265 L C 0.407 177.235 176.870 -0.070 0.000 1.229 265 L CA 1.192 55.932 54.840 -0.167 0.000 0.919 265 L CB 0.432 42.256 42.059 -0.391 0.000 1.168 265 L HN 0.419 nan 8.230 nan 0.000 0.496 266 S N 3.448 119.187 115.700 0.065 0.000 2.569 266 S HA 0.751 4.832 4.470 -0.648 0.000 0.280 266 S C -1.797 172.977 174.600 0.289 0.000 1.111 266 S CA -0.501 57.795 58.200 0.160 0.000 0.887 266 S CB 1.081 64.329 63.200 0.079 0.000 1.095 266 S HN 0.675 nan 8.310 nan 0.000 0.476 267 W N 1.943 123.287 121.300 0.073 0.000 3.078 267 W HA -0.220 4.045 4.660 -0.658 0.000 0.457 267 W C 0.962 177.230 176.519 -0.419 0.000 1.789 267 W CA 0.101 57.280 57.345 -0.276 0.000 0.459 267 W CB -0.752 28.148 29.460 -0.932 0.000 2.859 267 W HN 0.916 nan 8.180 nan 0.000 0.416 268 N N 1.342 119.776 118.700 -0.443 0.000 2.137 268 N HA -0.283 4.068 4.740 -0.648 0.000 0.190 268 N C 1.287 176.658 175.510 -0.231 0.000 1.017 268 N CA 2.639 55.249 53.050 -0.734 0.000 0.859 268 N CB -0.859 37.253 38.487 -0.625 0.000 1.002 268 N HN 0.758 nan 8.380 nan 0.000 0.428 269 Y N -0.653 119.694 120.300 0.079 0.000 2.583 269 Y HA 0.336 4.496 4.550 -0.649 0.000 0.293 269 Y C 1.406 177.255 175.900 -0.084 0.000 1.157 269 Y CA -0.106 58.031 58.100 0.061 0.000 1.315 269 Y CB -0.516 38.053 38.460 0.183 0.000 1.021 269 Y HN -0.071 nan 8.280 nan 0.000 0.536 270 N N -0.767 117.909 118.700 -0.041 0.000 2.482 270 N HA -0.049 4.302 4.740 -0.648 0.000 0.179 270 N C 1.202 176.557 175.510 -0.258 0.000 1.039 270 N CA 0.687 53.727 53.050 -0.016 0.000 0.884 270 N CB -0.611 37.957 38.487 0.134 0.000 1.113 270 N HN 0.357 nan 8.380 nan 0.000 0.440 271 Y N 1.884 121.998 120.300 -0.309 0.000 2.224 271 Y HA -0.078 4.093 4.550 -0.632 0.000 0.289 271 Y C 2.511 178.130 175.900 -0.469 0.000 1.146 271 Y CA 1.426 59.333 58.100 -0.321 0.000 1.182 271 Y CB -0.742 37.621 38.460 -0.162 0.000 0.983 271 Y HN 0.068 nan 8.280 nan 0.000 0.524 272 G N 0.372 108.879 108.800 -0.489 0.000 2.511 272 G HA2 -0.232 3.339 3.960 -0.648 0.000 0.216 272 G HA3 -0.232 3.339 3.960 -0.648 0.000 0.216 272 G C -0.595 173.478 174.900 -1.378 0.000 1.218 272 G CA 1.081 45.617 45.100 -0.939 0.000 0.788 272 G HN 0.270 nan 8.290 nan 0.000 0.560 273 P HA -0.044 nan 4.420 nan 0.000 0.217 273 P C 2.147 179.060 177.300 -0.645 0.000 1.150 273 P CA 0.941 63.578 63.100 -0.772 0.000 0.832 273 P CB -0.187 31.358 31.700 -0.259 0.000 0.787 274 C N -0.316 118.333 119.300 -1.085 0.000 2.432 274 C HA -0.033 4.038 4.460 -0.648 0.000 0.277 274 C C 2.947 177.458 174.990 -0.797 0.000 1.249 274 C CA 1.827 59.868 59.018 -1.629 0.000 1.725 274 C CB -1.855 24.932 27.740 -1.587 0.000 2.028 274 C HN 0.271 nan 8.230 nan 0.000 0.477 275 G N -0.027 108.471 108.800 -0.504 0.000 2.446 275 G HA2 -0.274 3.297 3.960 -0.648 0.000 0.217 275 G HA3 -0.274 3.297 3.960 -0.648 0.000 0.217 275 G C 1.814 176.614 174.900 -0.166 0.000 1.168 275 G CA 0.968 45.919 45.100 -0.248 0.000 0.771 275 G HN 0.713 nan 8.290 nan 0.000 0.551 276 R N 0.416 120.822 120.500 -0.157 0.000 2.112 276 R HA -0.153 3.798 4.340 -0.648 0.000 0.242 276 R C 1.985 178.276 176.300 -0.016 0.000 1.137 276 R CA 2.161 58.254 56.100 -0.012 0.000 0.944 276 R CB -0.448 29.907 30.300 0.092 0.000 0.857 276 R HN 0.225 nan 8.270 nan 0.000 0.435 277 D N 0.188 120.553 120.400 -0.058 0.000 2.224 277 D HA -0.073 4.178 4.640 -0.648 0.000 0.205 277 D C 1.732 178.035 176.300 0.005 0.000 0.965 277 D CA 0.860 54.886 54.000 0.042 0.000 0.852 277 D CB 0.063 41.009 40.800 0.242 0.000 0.947 277 D HN 0.338 nan 8.370 nan 0.000 0.494 278 L N -0.709 120.467 121.223 -0.078 0.000 2.567 278 L HA 0.212 4.163 4.340 -0.648 0.000 0.225 278 L C 1.208 178.054 176.870 -0.040 0.000 1.119 278 L CA 0.221 55.033 54.840 -0.047 0.000 0.871 278 L CB -0.043 41.985 42.059 -0.051 0.000 1.036 278 L HN 0.043 nan 8.230 nan 0.000 0.459 279 G N 1.442 110.221 108.800 -0.034 0.000 2.246 279 G HA2 -0.269 3.303 3.960 -0.648 0.000 0.273 279 G HA3 -0.269 3.303 3.960 -0.648 0.000 0.273 279 G C -0.175 174.719 174.900 -0.009 0.000 1.055 279 G CA 0.147 45.239 45.100 -0.014 0.000 0.851 279 G HN 0.253 nan 8.290 nan 0.000 0.500 280 L N -1.308 119.904 121.223 -0.018 0.000 2.354 280 L HA 0.497 4.448 4.340 -0.648 0.000 0.264 280 L C 0.619 177.492 176.870 0.006 0.000 1.008 280 L CA -0.988 53.850 54.840 -0.004 0.000 0.819 280 L CB 1.844 43.898 42.059 -0.009 0.000 1.339 280 L HN 0.089 nan 8.230 nan 0.000 0.420 281 E N 2.177 122.392 120.200 0.025 0.000 2.392 281 E HA 0.113 4.074 4.350 -0.648 0.000 0.307 281 E C 0.929 177.563 176.600 0.057 0.000 1.505 281 E CA -0.100 56.325 56.400 0.042 0.000 1.716 281 E CB 0.194 29.919 29.700 0.042 0.000 1.450 281 E HN 0.514 nan 8.360 nan 0.000 0.484 282 L N 0.460 121.717 121.223 0.058 0.000 2.217 282 L HA -0.152 3.799 4.340 -0.648 0.000 0.211 282 L C 2.061 179.042 176.870 0.186 0.000 1.107 282 L CA 0.395 55.311 54.840 0.126 0.000 0.783 282 L CB -0.130 41.997 42.059 0.113 0.000 0.919 282 L HN 0.394 nan 8.230 nan 0.000 0.442 283 L N 0.003 121.311 121.223 0.142 0.000 2.072 283 L HA -0.159 3.793 4.340 -0.648 0.000 0.205 283 L C 2.369 179.360 176.870 0.201 0.000 1.079 283 L CA 1.807 56.756 54.840 0.181 0.000 0.752 283 L CB -0.353 41.792 42.059 0.143 0.000 0.906 283 L HN 0.066 nan 8.230 nan 0.000 0.436 284 K N -1.020 119.454 120.400 0.122 0.000 2.228 284 K HA -0.018 3.913 4.320 -0.648 0.000 0.202 284 K C 0.541 177.160 176.600 0.032 0.000 1.051 284 K CA 0.961 57.296 56.287 0.080 0.000 0.960 284 K CB -0.019 32.518 32.500 0.062 0.000 0.743 284 K HN 0.328 nan 8.250 nan 0.000 0.458 285 N N 0.252 118.969 118.700 0.027 0.000 2.711 285 N HA 0.118 4.469 4.740 -0.648 0.000 0.263 285 N C -2.339 173.160 175.510 -0.018 0.000 1.667 285 N CA -1.176 51.867 53.050 -0.011 0.000 0.785 285 N CB 1.047 39.540 38.487 0.011 0.000 1.231 285 N HN -0.153 nan 8.380 nan 0.000 0.503 286 P HA -0.075 nan 4.420 nan 0.000 0.223 286 P C 0.568 177.838 177.300 -0.051 0.000 1.151 286 P CA 0.970 64.003 63.100 -0.110 0.000 0.787 286 P CB 0.365 31.672 31.700 -0.654 0.000 0.788 287 D N 0.095 120.428 120.400 -0.112 0.000 2.350 287 D HA -0.101 4.150 4.640 -0.648 0.000 0.216 287 D C 1.814 178.121 176.300 0.011 0.000 0.968 287 D CA 0.498 54.456 54.000 -0.070 0.000 0.894 287 D CB -0.399 40.350 40.800 -0.085 0.000 0.909 287 D HN -0.024 nan 8.370 nan 0.000 0.520 288 V N -1.967 117.970 119.914 0.039 0.000 2.720 288 V HA -0.092 3.639 4.120 -0.648 0.000 0.256 288 V C 2.132 178.294 176.094 0.113 0.000 1.082 288 V CA 1.480 63.823 62.300 0.072 0.000 1.101 288 V CB -1.052 30.810 31.823 0.065 0.000 0.693 288 V HN 0.170 nan 8.190 nan 0.000 0.479 289 A N 1.168 124.064 122.820 0.127 0.000 2.168 289 A HA 0.034 3.965 4.320 -0.648 0.000 0.215 289 A C 2.240 179.925 177.584 0.168 0.000 1.152 289 A CA 1.526 53.652 52.037 0.148 0.000 0.716 289 A CB -0.494 18.591 19.000 0.141 0.000 0.794 289 A HN 0.975 nan 8.150 nan 0.000 0.465 290 S N -1.543 114.222 115.700 0.108 0.000 2.629 290 S HA 0.117 4.198 4.470 -0.648 0.000 0.236 290 S C 1.166 175.720 174.600 -0.077 0.000 1.010 290 S CA 0.553 58.743 58.200 -0.017 0.000 0.981 290 S CB -0.144 63.007 63.200 -0.082 0.000 0.919 290 S HN 0.688 nan 8.310 nan 0.000 0.514 291 S N 0.189 115.967 115.700 0.130 0.000 2.520 291 S HA 0.231 4.312 4.470 -0.648 0.000 0.219 291 S C -0.014 174.784 174.600 0.330 0.000 1.028 291 S CA -0.187 58.119 58.200 0.177 0.000 0.921 291 S CB 0.076 63.323 63.200 0.078 0.000 0.844 291 S HN 0.368 nan 8.310 nan 0.000 0.495 292 D N 2.337 122.920 120.400 0.305 0.000 2.471 292 D HA 0.368 4.619 4.640 -0.648 0.000 0.245 292 D C -2.120 174.235 176.300 0.092 0.000 1.116 292 D CA -2.136 51.963 54.000 0.166 0.000 0.853 292 D CB 2.450 43.318 40.800 0.115 0.000 1.123 292 D HN -0.012 nan 8.370 nan 0.000 0.540 293 P HA -0.076 nan 4.420 nan 0.000 0.225 293 P C 1.544 178.880 177.300 0.059 0.000 1.156 293 P CA 0.220 63.025 63.100 -0.493 0.000 0.787 293 P CB 0.761 31.945 31.700 -0.861 0.000 0.802 294 V N 0.686 120.657 119.914 0.095 0.000 2.307 294 V HA -0.214 3.517 4.120 -0.648 0.000 0.245 294 V C 2.701 178.918 176.094 0.204 0.000 1.045 294 V CA 1.584 63.990 62.300 0.177 0.000 1.024 294 V CB -0.997 30.880 31.823 0.089 0.000 0.651 294 V HN -0.007 nan 8.190 nan 0.000 0.449 295 I N 0.413 121.074 120.570 0.152 0.000 2.226 295 I HA -0.232 3.549 4.170 -0.648 0.000 0.245 295 I C 2.691 178.920 176.117 0.188 0.000 1.100 295 I CA 1.368 62.758 61.300 0.151 0.000 1.374 295 I CB -0.645 37.423 38.000 0.114 0.000 1.057 295 I HN 0.288 nan 8.210 nan 0.000 0.413 296 A N 0.961 123.911 122.820 0.216 0.000 1.873 296 A HA -0.247 3.685 4.320 -0.648 0.000 0.218 296 A C 2.193 179.921 177.584 0.240 0.000 1.193 296 A CA 1.736 53.917 52.037 0.241 0.000 0.629 296 A CB -1.191 18.026 19.000 0.361 0.000 0.826 296 A HN 0.366 nan 8.150 nan 0.000 0.447 297 F N -0.104 120.045 119.950 0.331 0.000 2.186 297 F HA -0.132 3.983 4.527 -0.686 0.000 0.299 297 F C 2.412 178.330 175.800 0.197 0.000 1.090 297 F CA 1.634 59.828 58.000 0.323 0.000 1.307 297 F CB -0.036 39.174 39.000 0.351 0.000 1.019 297 F HN 0.141 nan 8.300 nan 0.000 0.489 298 K N -0.220 120.398 120.400 0.364 0.000 2.097 298 K HA -0.168 3.763 4.320 -0.648 0.000 0.206 298 K C 2.131 178.893 176.600 0.270 0.000 1.049 298 K CA 1.910 58.394 56.287 0.329 0.000 0.933 298 K CB -0.532 32.154 32.500 0.309 0.000 0.717 298 K HN 0.355 nan 8.250 nan 0.000 0.442 299 T N -0.949 113.731 114.554 0.210 0.000 2.788 299 T HA -0.077 3.884 4.350 -0.648 0.000 0.268 299 T C 2.083 176.953 174.700 0.284 0.000 1.044 299 T CA 1.090 63.298 62.100 0.180 0.000 1.139 299 T CB -0.212 68.675 68.868 0.031 0.000 0.867 299 T HN 0.158 nan 8.240 nan 0.000 0.454 300 A N 1.553 124.518 122.820 0.241 0.000 1.872 300 A HA 0.215 4.147 4.320 -0.648 0.000 0.214 300 A C 2.393 180.162 177.584 0.307 0.000 1.187 300 A CA 1.182 53.384 52.037 0.274 0.000 0.614 300 A CB -0.720 18.447 19.000 0.277 0.000 0.826 300 A HN 0.582 nan 8.150 nan 0.000 0.442 301 I N -2.313 118.269 120.570 0.019 0.000 2.252 301 I HA -0.248 3.533 4.170 -0.648 0.000 0.245 301 I C 2.384 178.062 176.117 -0.732 0.000 1.102 301 I CA 1.429 62.372 61.300 -0.595 0.000 1.385 301 I CB -0.399 36.910 38.000 -1.151 0.000 1.064 301 I HN 0.704 nan 8.210 nan 0.000 0.414 302 W N 1.919 122.766 121.300 -0.754 0.000 2.317 302 W HA -0.349 3.910 4.660 -0.668 0.000 0.318 302 W C 2.394 178.840 176.519 -0.121 0.000 1.227 302 W CA 1.836 58.961 57.345 -0.366 0.000 1.269 302 W CB -0.687 28.781 29.460 0.013 0.000 1.155 302 W HN 0.145 nan 8.180 nan 0.000 0.484 303 F N 0.037 119.912 119.950 -0.126 0.000 2.134 303 F HA -0.224 3.925 4.527 -0.629 0.000 0.299 303 F C 2.319 177.948 175.800 -0.287 0.000 1.097 303 F CA 2.491 60.275 58.000 -0.360 0.000 1.264 303 F CB -1.049 37.956 39.000 0.008 0.000 1.001 303 F HN 0.105 nan 8.300 nan 0.000 0.479 304 W N 0.444 121.700 121.300 -0.074 0.000 2.374 304 W HA -0.215 4.039 4.660 -0.677 0.000 0.288 304 W C 1.520 177.901 176.519 -0.231 0.000 1.218 304 W CA 1.254 58.569 57.345 -0.050 0.000 1.245 304 W CB -0.106 29.422 29.460 0.112 0.000 1.126 304 W HN 0.065 nan 8.180 nan 0.000 0.545 305 M N -0.055 119.404 119.600 -0.234 0.000 2.509 305 M HA 0.076 4.167 4.480 -0.648 0.000 0.250 305 M C 0.149 176.241 176.300 -0.347 0.000 1.132 305 M CA 0.877 56.029 55.300 -0.246 0.000 1.080 305 M CB -0.905 31.570 32.600 -0.209 0.000 1.408 305 M HN -0.369 nan 8.290 nan 0.000 0.484 306 T N 4.101 118.295 114.554 -0.599 0.000 2.743 306 T HA 0.380 4.341 4.350 -0.648 0.000 0.292 306 T C -2.327 172.024 174.700 -0.582 0.000 0.972 306 T CA -1.161 60.562 62.100 -0.627 0.000 0.967 306 T CB 1.527 69.760 68.868 -1.058 0.000 0.926 306 T HN 0.095 nan 8.240 nan 0.000 0.459 307 P HA 0.184 nan 4.420 nan 0.000 0.271 307 P C -0.878 176.221 177.300 -0.335 0.000 1.218 307 P CA -0.429 62.460 63.100 -0.351 0.000 0.780 307 P CB 0.773 32.345 31.700 -0.214 0.000 0.901 308 Q N 0.759 120.349 119.800 -0.350 0.000 2.891 308 Q HA 0.467 4.418 4.340 -0.648 0.000 0.242 308 Q C -0.444 175.421 176.000 -0.225 0.000 0.959 308 Q CA -0.699 54.947 55.803 -0.261 0.000 0.707 308 Q CB 1.589 30.155 28.738 -0.285 0.000 1.283 308 Q HN 0.560 nan 8.270 nan 0.000 0.480 309 A N 3.046 125.778 122.820 -0.146 0.000 2.598 309 A HA 0.065 3.996 4.320 -0.648 0.000 0.239 309 A C -1.188 176.342 177.584 -0.089 0.000 1.032 309 A CA -0.382 51.594 52.037 -0.101 0.000 0.760 309 A CB -0.090 18.883 19.000 -0.046 0.000 0.946 309 A HN 0.510 nan 8.150 nan 0.000 0.512 310 P HA 0.106 nan 4.420 nan 0.000 0.257 310 P C -0.211 177.012 177.300 -0.129 0.000 1.281 310 P CA 0.226 63.315 63.100 -0.019 0.000 0.826 310 P CB 0.088 31.848 31.700 0.100 0.000 1.237 311 K N 2.302 122.453 120.400 -0.414 0.000 2.350 311 K HA 0.224 4.155 4.320 -0.648 0.000 0.279 311 K C -2.056 174.230 176.600 -0.524 0.000 1.027 311 K CA -1.627 54.180 56.287 -0.800 0.000 0.969 311 K CB 0.123 32.034 32.500 -0.981 0.000 0.954 311 K HN 0.158 nan 8.250 nan 0.000 0.474 312 P HA -0.010 nan 4.420 nan 0.000 0.275 312 P C -0.640 176.333 177.300 -0.545 0.000 1.266 312 P CA -0.555 62.248 63.100 -0.496 0.000 0.793 312 P CB 0.700 31.918 31.700 -0.803 0.000 1.074 313 S N -0.802 114.638 115.700 -0.434 0.000 2.592 313 S HA 0.073 4.155 4.470 -0.648 0.000 0.271 313 S C 1.420 175.678 174.600 -0.571 0.000 1.326 313 S CA -0.522 57.383 58.200 -0.491 0.000 1.024 313 S CB -0.415 62.579 63.200 -0.342 0.000 0.921 313 S HN 0.527 nan 8.310 nan 0.000 0.527 314 C N 1.604 120.445 119.300 -0.763 0.000 2.413 314 C HA -0.087 3.985 4.460 -0.648 0.000 0.277 314 C C 2.528 176.976 174.990 -0.903 0.000 1.265 314 C CA 1.595 59.989 59.018 -1.040 0.000 1.752 314 C CB -2.066 24.594 27.740 -1.799 0.000 1.998 314 C HN 1.146 nan 8.230 nan 0.000 0.489 315 H N 1.379 119.938 119.070 -0.851 0.000 2.319 315 H HA -0.136 4.026 4.556 -0.656 0.000 0.299 315 H C 1.704 176.963 175.328 -0.115 0.000 1.092 315 H CA 2.265 58.163 56.048 -0.251 0.000 1.302 315 H CB -0.378 29.363 29.762 -0.035 0.000 1.373 315 H HN 0.361 nan 8.280 nan 0.000 0.497 316 D N -0.432 119.843 120.400 -0.208 0.000 2.178 316 D HA -0.119 4.132 4.640 -0.648 0.000 0.201 316 D C 2.458 178.700 176.300 -0.098 0.000 0.980 316 D CA 1.147 55.053 54.000 -0.156 0.000 0.842 316 D CB -0.260 40.511 40.800 -0.048 0.000 0.948 316 D HN 0.295 nan 8.370 nan 0.000 0.472 317 V N 0.886 120.695 119.914 -0.175 0.000 2.261 317 V HA -0.206 3.525 4.120 -0.648 0.000 0.246 317 V C 2.382 178.477 176.094 0.002 0.000 1.047 317 V CA 1.045 63.304 62.300 -0.068 0.000 1.015 317 V CB -0.283 31.392 31.823 -0.245 0.000 0.642 317 V HN 0.118 nan 8.190 nan 0.000 0.446 318 I N 0.971 121.518 120.570 -0.038 0.000 2.676 318 I HA -0.133 3.648 4.170 -0.648 0.000 0.259 318 I C 2.126 178.272 176.117 0.049 0.000 1.194 318 I CA 1.814 63.163 61.300 0.081 0.000 1.473 318 I CB -0.246 37.897 38.000 0.239 0.000 1.096 318 I HN 0.531 nan 8.210 nan 0.000 0.443 319 T N -3.819 110.697 114.554 -0.064 0.000 3.145 319 T HA 0.151 4.112 4.350 -0.648 0.000 0.255 319 T C 0.405 175.088 174.700 -0.028 0.000 1.039 319 T CA 0.019 62.068 62.100 -0.086 0.000 0.928 319 T CB -0.296 68.415 68.868 -0.263 0.000 1.029 319 T HN 0.294 nan 8.240 nan 0.000 0.554 320 D N 1.386 121.800 120.400 0.024 0.000 2.800 320 D HA -0.151 4.100 4.640 -0.648 0.000 0.232 320 D C 0.492 176.823 176.300 0.051 0.000 1.137 320 D CA 0.749 54.783 54.000 0.057 0.000 0.718 320 D CB -1.487 39.341 40.800 0.046 0.000 1.084 320 D HN 0.635 nan 8.370 nan 0.000 0.432 321 Q N -1.415 118.420 119.800 0.059 0.000 2.194 321 Q HA 0.090 4.041 4.340 -0.648 0.000 0.214 321 Q C 0.387 176.474 176.000 0.145 0.000 0.838 321 Q CA -0.387 55.454 55.803 0.064 0.000 0.972 321 Q CB 0.758 29.512 28.738 0.027 0.000 1.131 321 Q HN 0.403 nan 8.270 nan 0.000 0.498 322 W N 2.248 123.524 121.300 -0.040 0.000 2.390 322 W HA 0.236 4.518 4.660 -0.631 0.000 0.312 322 W C -0.575 175.936 176.519 -0.014 0.000 1.123 322 W CA -0.951 56.375 57.345 -0.031 0.000 1.202 322 W CB 0.824 30.263 29.460 -0.036 0.000 1.251 322 W HN -0.133 nan 8.180 nan 0.000 0.511 323 E N 7.977 127.965 120.200 -0.352 0.000 2.070 323 E HA 0.304 4.265 4.350 -0.648 0.000 0.261 323 E C -2.204 173.917 176.600 -0.798 0.000 0.926 323 E CA -2.167 53.944 56.400 -0.482 0.000 0.760 323 E CB 0.749 30.331 29.700 -0.196 0.000 1.133 323 E HN 0.132 nan 8.360 nan 0.000 0.420 324 P HA -0.042 nan 4.420 nan 0.000 0.266 324 P C -0.375 176.721 177.300 -0.340 0.000 1.195 324 P CA -0.024 62.505 63.100 -0.951 0.000 0.768 324 P CB 0.901 32.035 31.700 -0.943 0.000 0.838 325 S N 1.881 117.517 115.700 -0.106 0.000 2.634 325 S HA 0.377 4.458 4.470 -0.648 0.000 0.261 325 S C 1.507 176.082 174.600 -0.042 0.000 1.271 325 S CA -0.008 58.172 58.200 -0.034 0.000 0.985 325 S CB 0.479 63.709 63.200 0.051 0.000 0.968 325 S HN 0.446 nan 8.310 nan 0.000 0.568 326 A N 1.311 124.114 122.820 -0.028 0.000 1.908 326 A HA 0.077 4.009 4.320 -0.648 0.000 0.218 326 A C 2.425 180.002 177.584 -0.013 0.000 1.181 326 A CA 2.050 54.072 52.037 -0.026 0.000 0.627 326 A CB -1.775 17.214 19.000 -0.018 0.000 0.818 326 A HN 1.389 nan 8.150 nan 0.000 0.445 327 A N -0.161 122.664 122.820 0.008 0.000 1.933 327 A HA -0.180 3.751 4.320 -0.648 0.000 0.218 327 A C 1.785 179.376 177.584 0.013 0.000 1.175 327 A CA 1.803 53.849 52.037 0.016 0.000 0.628 327 A CB -0.514 18.509 19.000 0.038 0.000 0.814 327 A HN 0.499 nan 8.150 nan 0.000 0.444 328 D N 0.117 120.541 120.400 0.040 0.000 2.117 328 D HA -0.108 4.143 4.640 -0.648 0.000 0.198 328 D C 1.890 178.189 176.300 -0.002 0.000 0.982 328 D CA 1.323 55.356 54.000 0.055 0.000 0.828 328 D CB -0.336 40.572 40.800 0.181 0.000 0.967 328 D HN 0.544 nan 8.370 nan 0.000 0.464 329 I N 1.089 121.640 120.570 -0.033 0.000 2.226 329 I HA -0.238 3.543 4.170 -0.648 0.000 0.245 329 I C 2.390 178.489 176.117 -0.030 0.000 1.100 329 I CA 0.831 62.105 61.300 -0.044 0.000 1.374 329 I CB -0.222 37.743 38.000 -0.059 0.000 1.057 329 I HN -0.130 nan 8.210 nan 0.000 0.413 330 S N 0.921 116.606 115.700 -0.026 0.000 2.382 330 S HA -0.110 3.971 4.470 -0.648 0.000 0.228 330 S C 2.113 176.696 174.600 -0.028 0.000 1.027 330 S CA 1.284 59.470 58.200 -0.023 0.000 0.991 330 S CB -0.365 62.824 63.200 -0.018 0.000 0.823 330 S HN 0.550 nan 8.310 nan 0.000 0.469 331 A N 0.415 123.212 122.820 -0.039 0.000 2.235 331 A HA 0.464 4.395 4.320 -0.648 0.000 0.208 331 A C 1.702 179.250 177.584 -0.060 0.000 1.172 331 A CA 0.816 52.816 52.037 -0.062 0.000 0.786 331 A CB -0.894 18.042 19.000 -0.106 0.000 0.804 331 A HN 0.937 nan 8.150 nan 0.000 0.479 332 G N -0.604 108.174 108.800 -0.036 0.000 2.143 332 G HA2 -0.287 3.284 3.960 -0.648 0.000 0.248 332 G HA3 -0.287 3.284 3.960 -0.648 0.000 0.248 332 G C 0.207 175.104 174.900 -0.005 0.000 0.991 332 G CA 0.254 45.343 45.100 -0.019 0.000 0.689 332 G HN 0.621 nan 8.290 nan 0.000 0.522 333 R N 0.031 120.530 120.500 -0.002 0.000 2.309 333 R HA 0.511 4.463 4.340 -0.648 0.000 0.331 333 R C 0.525 176.955 176.300 0.217 0.000 1.116 333 R CA -0.006 56.140 56.100 0.076 0.000 0.970 333 R CB 0.274 30.595 30.300 0.036 0.000 1.024 333 R HN 0.351 nan 8.270 nan 0.000 0.472 334 L N 4.513 125.851 121.223 0.191 0.000 2.334 334 L HA 0.512 4.463 4.340 -0.648 0.000 0.272 334 L C -2.093 174.975 176.870 0.331 0.000 1.020 334 L CA -2.733 52.218 54.840 0.185 0.000 0.812 334 L CB 1.559 43.677 42.059 0.098 0.000 1.264 334 L HN 0.262 nan 8.230 nan 0.000 0.439 335 P HA 0.316 nan 4.420 nan 0.000 0.267 335 P C -0.153 177.287 177.300 0.233 0.000 1.205 335 P CA 0.116 63.452 63.100 0.394 0.000 0.765 335 P CB 0.905 32.779 31.700 0.289 0.000 0.828 336 G N 1.574 110.494 108.800 0.199 0.000 2.341 336 G HA2 -0.057 3.515 3.960 -0.648 0.000 0.293 336 G HA3 -0.057 3.515 3.960 -0.648 0.000 0.293 336 G C -0.595 174.397 174.900 0.154 0.000 1.298 336 G CA -0.617 44.593 45.100 0.183 0.000 0.868 336 G HN 0.279 nan 8.290 nan 0.000 0.540 337 Y N 1.076 121.387 120.300 0.018 0.000 2.274 337 Y HA 0.052 4.208 4.550 -0.658 0.000 0.290 337 Y C 2.583 178.459 175.900 -0.041 0.000 1.145 337 Y CA 3.149 61.187 58.100 -0.102 0.000 1.203 337 Y CB -0.273 38.028 38.460 -0.265 0.000 0.984 337 Y HN 0.666 nan 8.280 nan 0.000 0.533 338 G N -0.932 107.920 108.800 0.086 0.000 2.440 338 G HA2 -0.281 3.290 3.960 -0.648 0.000 0.218 338 G HA3 -0.281 3.290 3.960 -0.648 0.000 0.218 338 G C 1.787 176.660 174.900 -0.045 0.000 1.154 338 G CA 1.126 46.236 45.100 0.018 0.000 0.767 338 G HN 0.376 nan 8.290 nan 0.000 0.552 339 V N 0.709 120.610 119.914 -0.022 0.000 2.667 339 V HA 0.004 3.735 4.120 -0.648 0.000 0.252 339 V C 2.677 178.706 176.094 -0.108 0.000 1.065 339 V CA 1.128 63.406 62.300 -0.037 0.000 1.083 339 V CB -0.224 31.582 31.823 -0.029 0.000 0.692 339 V HN 0.451 nan 8.190 nan 0.000 0.468 340 I N -0.358 120.089 120.570 -0.205 0.000 2.252 340 I HA -0.193 3.588 4.170 -0.648 0.000 0.245 340 I C 2.452 178.428 176.117 -0.235 0.000 1.102 340 I CA 1.883 63.013 61.300 -0.282 0.000 1.385 340 I CB -0.627 37.168 38.000 -0.342 0.000 1.064 340 I HN 0.269 nan 8.210 nan 0.000 0.414 341 T N 0.516 114.893 114.554 -0.295 0.000 2.720 341 T HA -0.191 3.771 4.350 -0.648 0.000 0.268 341 T C 1.831 176.495 174.700 -0.060 0.000 1.037 341 T CA 1.516 63.498 62.100 -0.197 0.000 1.144 341 T CB -0.365 68.382 68.868 -0.201 0.000 0.864 341 T HN 0.284 nan 8.240 nan 0.000 0.444 342 N N 1.126 119.817 118.700 -0.016 0.000 2.084 342 N HA -0.013 4.338 4.740 -0.648 0.000 0.190 342 N C 1.824 177.450 175.510 0.193 0.000 1.030 342 N CA 1.095 54.202 53.050 0.094 0.000 0.849 342 N CB -0.405 38.135 38.487 0.088 0.000 1.012 342 N HN 0.397 nan 8.380 nan 0.000 0.423 343 I N 0.548 121.184 120.570 0.110 0.000 2.163 343 I HA -0.270 3.511 4.170 -0.648 0.000 0.243 343 I C 2.081 178.233 176.117 0.059 0.000 1.085 343 I CA 0.949 62.208 61.300 -0.069 0.000 1.347 343 I CB -0.175 37.660 38.000 -0.276 0.000 1.044 343 I HN 0.115 nan 8.210 nan 0.000 0.408 344 I N 0.093 120.717 120.570 0.089 0.000 2.252 344 I HA -0.232 3.549 4.170 -0.648 0.000 0.245 344 I C 1.169 177.328 176.117 0.070 0.000 1.102 344 I CA 1.422 62.791 61.300 0.116 0.000 1.385 344 I CB -0.065 37.949 38.000 0.023 0.000 1.064 344 I HN 0.287 nan 8.210 nan 0.000 0.414 345 N N -0.369 118.366 118.700 0.059 0.000 2.423 345 N HA 0.116 4.468 4.740 -0.648 0.000 0.262 345 N C 0.835 176.383 175.510 0.063 0.000 1.467 345 N CA 0.398 53.485 53.050 0.063 0.000 0.847 345 N CB 0.309 38.827 38.487 0.052 0.000 1.394 345 N HN 0.101 nan 8.380 nan 0.000 0.495 346 G N -0.188 108.662 108.800 0.082 0.000 2.442 346 G HA2 -0.216 3.356 3.960 -0.648 0.000 0.219 346 G HA3 -0.216 3.356 3.960 -0.648 0.000 0.219 346 G C 1.380 176.314 174.900 0.056 0.000 1.141 346 G CA 1.053 46.195 45.100 0.070 0.000 0.763 346 G HN 0.376 nan 8.290 nan 0.000 0.554 347 G N 0.366 109.208 108.800 0.070 0.000 2.470 347 G HA2 -0.052 3.519 3.960 -0.648 0.000 0.220 347 G HA3 -0.052 3.519 3.960 -0.648 0.000 0.220 347 G C 1.551 176.480 174.900 0.048 0.000 1.121 347 G CA 0.621 45.755 45.100 0.056 0.000 0.766 347 G HN 0.463 nan 8.290 nan 0.000 0.553 348 L N -1.101 120.155 121.223 0.054 0.000 2.664 348 L HA 0.345 4.297 4.340 -0.648 0.000 0.233 348 L C 1.988 178.885 176.870 0.045 0.000 1.113 348 L CA 0.255 55.127 54.840 0.053 0.000 0.896 348 L CB 0.364 42.464 42.059 0.068 0.000 1.163 348 L HN 0.198 nan 8.230 nan 0.000 0.497 349 E N -1.565 118.657 120.200 0.036 0.000 2.502 349 E HA 0.114 4.075 4.350 -0.648 0.000 0.206 349 E C 0.473 177.082 176.600 0.016 0.000 0.821 349 E CA -0.120 56.295 56.400 0.025 0.000 1.354 349 E CB 0.704 30.413 29.700 0.016 0.000 1.336 349 E HN 0.264 nan 8.360 nan 0.000 0.675 350 c N 0.829 119.436 118.600 0.012 0.000 2.480 350 c HA 0.555 4.736 4.570 -0.648 0.000 0.344 350 c C 1.415 175.505 174.090 0.001 0.000 1.380 350 c CA 0.432 56.762 56.329 0.002 0.000 2.386 350 c CB 0.641 43.146 42.510 -0.010 0.000 2.210 350 c HN 0.632 nan 8.230 nan 0.000 0.640 351 A N -0.230 122.587 122.820 -0.006 0.000 2.826 351 A HA 0.087 4.018 4.320 -0.648 0.000 0.274 351 A C 1.427 179.013 177.584 0.004 0.000 1.443 351 A CA 1.648 53.682 52.037 -0.005 0.000 0.833 351 A CB -1.880 17.114 19.000 -0.010 0.000 1.023 351 A HN 2.938 nan 8.150 nan 0.000 0.600 352 G N -2.277 106.528 108.800 0.009 0.000 2.159 352 G HA2 -0.349 3.223 3.960 -0.648 0.000 0.256 352 G HA3 -0.349 3.223 3.960 -0.648 0.000 0.256 352 G C 0.753 175.662 174.900 0.016 0.000 0.977 352 G CA 1.250 46.359 45.100 0.014 0.000 0.652 352 G HN 1.031 nan 8.290 nan 0.000 0.531 353 R N -0.238 120.272 120.500 0.016 0.000 2.096 353 R HA 0.043 3.994 4.340 -0.648 0.000 0.235 353 R C 0.517 176.832 176.300 0.026 0.000 1.127 353 R CA 1.420 57.532 56.100 0.021 0.000 0.968 353 R CB 0.085 30.398 30.300 0.022 0.000 0.861 353 R HN 0.300 nan 8.270 nan 0.000 0.440 354 D N -0.430 119.986 120.400 0.027 0.000 2.586 354 D HA 0.074 4.325 4.640 -0.648 0.000 0.254 354 D C 0.704 177.022 176.300 0.031 0.000 1.248 354 D CA -0.120 53.900 54.000 0.033 0.000 0.843 354 D CB 1.062 41.888 40.800 0.043 0.000 1.332 354 D HN -0.237 nan 8.370 nan 0.000 0.523 355 V N 1.831 121.762 119.914 0.029 0.000 2.324 355 V HA -0.282 3.450 4.120 -0.648 0.000 0.250 355 V C 2.636 178.751 176.094 0.035 0.000 1.060 355 V CA 2.398 64.716 62.300 0.030 0.000 1.042 355 V CB -0.612 31.228 31.823 0.028 0.000 0.650 355 V HN 0.567 nan 8.190 nan 0.000 0.450 356 A N -0.324 122.522 122.820 0.043 0.000 1.883 356 A HA -0.228 3.703 4.320 -0.648 0.000 0.217 356 A C 2.303 179.929 177.584 0.069 0.000 1.186 356 A CA 1.856 53.928 52.037 0.058 0.000 0.624 356 A CB -0.420 18.620 19.000 0.066 0.000 0.822 356 A HN 0.443 nan 8.150 nan 0.000 0.444 357 K N -0.330 120.108 120.400 0.064 0.000 2.057 357 K HA -0.032 3.899 4.320 -0.648 0.000 0.206 357 K C 2.019 178.546 176.600 -0.121 0.000 1.050 357 K CA 1.287 57.593 56.287 0.032 0.000 0.935 357 K CB -0.934 31.607 32.500 0.067 0.000 0.715 357 K HN 0.365 nan 8.250 nan 0.000 0.439 358 V N 2.132 122.018 119.914 -0.048 0.000 2.343 358 V HA -0.223 3.508 4.120 -0.648 0.000 0.247 358 V C 2.450 178.561 176.094 0.029 0.000 1.051 358 V CA 1.592 63.876 62.300 -0.027 0.000 1.036 358 V CB -0.416 31.413 31.823 0.010 0.000 0.654 358 V HN 0.284 nan 8.190 nan 0.000 0.451 359 Q N -0.314 119.509 119.800 0.039 0.000 2.124 359 Q HA -0.222 3.730 4.340 -0.648 0.000 0.202 359 Q C 2.007 178.045 176.000 0.064 0.000 0.977 359 Q CA 1.916 57.753 55.803 0.056 0.000 0.850 359 Q CB -0.570 28.194 28.738 0.042 0.000 0.901 359 Q HN 0.740 nan 8.270 nan 0.000 0.429 360 D N 0.416 120.860 120.400 0.073 0.000 2.117 360 D HA -0.118 4.133 4.640 -0.648 0.000 0.197 360 D C 1.857 178.304 176.300 0.245 0.000 0.987 360 D CA 1.021 55.105 54.000 0.140 0.000 0.829 360 D CB 0.176 41.163 40.800 0.311 0.000 0.961 360 D HN 0.097 nan 8.370 nan 0.000 0.460 361 R N -0.167 120.422 120.500 0.147 0.000 2.091 361 R HA -0.080 3.872 4.340 -0.648 0.000 0.238 361 R C 2.536 179.120 176.300 0.473 0.000 1.136 361 R CA 1.222 57.509 56.100 0.312 0.000 0.959 361 R CB -0.355 30.008 30.300 0.105 0.000 0.856 361 R HN 0.337 nan 8.270 nan 0.000 0.437 362 I N -0.059 120.720 120.570 0.347 0.000 2.252 362 I HA -0.272 3.509 4.170 -0.648 0.000 0.245 362 I C 2.592 178.784 176.117 0.125 0.000 1.102 362 I CA 1.053 62.513 61.300 0.267 0.000 1.385 362 I CB -0.312 37.812 38.000 0.207 0.000 1.064 362 I HN 0.164 nan 8.210 nan 0.000 0.414 363 S N 0.614 116.348 115.700 0.057 0.000 2.370 363 S HA -0.184 3.898 4.470 -0.648 0.000 0.226 363 S C 1.976 176.481 174.600 -0.159 0.000 1.033 363 S CA 1.555 59.704 58.200 -0.085 0.000 1.011 363 S CB -0.300 62.798 63.200 -0.171 0.000 0.852 363 S HN 0.282 nan 8.310 nan 0.000 0.457 364 F N 0.476 120.387 119.950 -0.065 0.000 2.075 364 F HA -0.007 4.158 4.527 -0.604 0.000 0.297 364 F C 2.248 177.799 175.800 -0.415 0.000 1.113 364 F CA 1.489 59.306 58.000 -0.305 0.000 1.218 364 F CB -1.179 37.774 39.000 -0.078 0.000 0.984 364 F HN 0.305 nan 8.300 nan 0.000 0.472 365 Y N 1.446 121.725 120.300 -0.035 0.000 2.114 365 Y HA -0.313 3.852 4.550 -0.642 0.000 0.282 365 Y C 2.818 178.647 175.900 -0.119 0.000 1.165 365 Y CA 2.193 60.216 58.100 -0.127 0.000 1.148 365 Y CB -1.173 36.880 38.460 -0.678 0.000 0.972 365 Y HN 0.191 nan 8.280 nan 0.000 0.504 366 T N -1.495 112.915 114.554 -0.241 0.000 2.867 366 T HA -0.175 3.786 4.350 -0.648 0.000 0.268 366 T C 2.086 176.667 174.700 -0.198 0.000 1.057 366 T CA 1.306 63.234 62.100 -0.287 0.000 1.136 366 T CB -0.533 68.238 68.868 -0.162 0.000 0.874 366 T HN 0.427 nan 8.240 nan 0.000 0.466 367 R N -0.278 120.103 120.500 -0.199 0.000 2.083 367 R HA -0.138 3.814 4.340 -0.648 0.000 0.237 367 R C 2.174 178.448 176.300 -0.043 0.000 1.137 367 R CA 1.658 57.659 56.100 -0.165 0.000 0.951 367 R CB -0.493 29.657 30.300 -0.251 0.000 0.851 367 R HN 0.447 nan 8.270 nan 0.000 0.434 368 Y N 0.114 120.426 120.300 0.020 0.000 2.242 368 Y HA -0.165 3.985 4.550 -0.667 0.000 0.291 368 Y C 2.624 178.570 175.900 0.077 0.000 1.137 368 Y CA 0.256 58.380 58.100 0.040 0.000 1.181 368 Y CB -1.059 37.520 38.460 0.198 0.000 0.989 368 Y HN 0.180 nan 8.280 nan 0.000 0.527 369 C N -0.103 119.261 119.300 0.106 0.000 2.413 369 C HA -0.161 3.910 4.460 -0.648 0.000 0.276 369 C C 3.074 178.093 174.990 0.048 0.000 1.248 369 C CA 1.385 60.417 59.018 0.025 0.000 1.742 369 C CB -1.550 26.023 27.740 -0.278 0.000 2.017 369 C HN 0.740 nan 8.230 nan 0.000 0.481 370 G N 0.054 108.847 108.800 -0.013 0.000 2.440 370 G HA2 -0.237 3.334 3.960 -0.648 0.000 0.218 370 G HA3 -0.237 3.334 3.960 -0.648 0.000 0.218 370 G C 1.580 176.476 174.900 -0.007 0.000 1.154 370 G CA 0.881 45.971 45.100 -0.016 0.000 0.767 370 G HN 0.528 nan 8.290 nan 0.000 0.552 371 M N -0.670 118.914 119.600 -0.027 0.000 2.175 371 M HA 0.156 4.247 4.480 -0.648 0.000 0.264 371 M C 1.935 178.151 176.300 -0.141 0.000 1.063 371 M CA 0.951 56.177 55.300 -0.124 0.000 1.119 371 M CB -0.114 32.353 32.600 -0.221 0.000 1.377 371 M HN 0.163 nan 8.290 nan 0.000 0.415 372 F N 0.174 120.130 119.950 0.011 0.000 2.710 372 F HA 0.236 4.368 4.527 -0.658 0.000 0.298 372 F C 1.717 177.519 175.800 0.003 0.000 1.137 372 F CA 0.614 58.619 58.000 0.008 0.000 1.444 372 F CB -0.466 38.549 39.000 0.025 0.000 1.111 372 F HN 0.328 nan 8.300 nan 0.000 0.580 373 G N 1.216 110.109 108.800 0.155 0.000 2.198 373 G HA2 -0.157 3.414 3.960 -0.648 0.000 0.257 373 G HA3 -0.157 3.414 3.960 -0.648 0.000 0.257 373 G C -0.065 174.883 174.900 0.080 0.000 1.042 373 G CA 0.240 45.393 45.100 0.088 0.000 0.791 373 G HN 0.544 nan 8.290 nan 0.000 0.502 374 V N -3.300 116.666 119.914 0.086 0.000 2.815 374 V HA 0.806 4.537 4.120 -0.648 0.000 0.314 374 V C 0.179 176.281 176.094 0.014 0.000 1.064 374 V CA -1.479 60.852 62.300 0.053 0.000 0.952 374 V CB 2.243 34.101 31.823 0.058 0.000 1.020 374 V HN 0.167 nan 8.190 nan 0.000 0.439 375 D N 4.189 124.600 120.400 0.019 0.000 2.348 375 D HA 0.292 4.544 4.640 -0.648 0.000 0.253 375 D C -1.328 174.976 176.300 0.006 0.000 1.161 375 D CA -1.485 52.520 54.000 0.009 0.000 0.876 375 D CB 2.121 42.939 40.800 0.030 0.000 1.160 375 D HN 0.545 nan 8.370 nan 0.000 0.459 376 P HA 0.016 nan 4.420 nan 0.000 0.222 376 P C 0.692 178.105 177.300 0.188 0.000 1.147 376 P CA 0.670 63.723 63.100 -0.078 0.000 0.790 376 P CB 0.197 31.764 31.700 -0.222 0.000 0.780 377 G N -0.564 108.311 108.800 0.126 0.000 2.728 377 G HA2 -0.131 3.440 3.960 -0.648 0.000 0.294 377 G HA3 -0.131 3.440 3.960 -0.648 0.000 0.294 377 G C -0.413 174.575 174.900 0.146 0.000 1.342 377 G CA -0.366 44.821 45.100 0.145 0.000 0.866 377 G HN 0.255 nan 8.290 nan 0.000 0.534 378 S N 0.749 116.527 115.700 0.130 0.000 2.645 378 S HA 0.555 4.636 4.470 -0.648 0.000 0.266 378 S C 0.752 175.436 174.600 0.140 0.000 1.258 378 S CA 0.154 58.422 58.200 0.115 0.000 0.990 378 S CB 0.698 63.952 63.200 0.089 0.000 0.967 378 S HN 1.431 nan 8.310 nan 0.000 0.556 379 N N 0.022 118.795 118.700 0.120 0.000 2.714 379 N HA -0.170 4.182 4.740 -0.648 0.000 0.253 379 N C 0.157 175.766 175.510 0.164 0.000 1.024 379 N CA 0.331 53.456 53.050 0.125 0.000 0.726 379 N CB -1.275 37.284 38.487 0.120 0.000 0.908 379 N HN 0.636 nan 8.380 nan 0.000 0.542 380 I N -0.903 119.778 120.570 0.185 0.000 2.617 380 I HA -0.085 3.697 4.170 -0.648 0.000 0.256 380 I C 0.892 177.158 176.117 0.249 0.000 1.167 380 I CA 0.948 62.406 61.300 0.264 0.000 1.469 380 I CB 0.305 38.452 38.000 0.245 0.000 1.098 380 I HN 0.138 nan 8.210 nan 0.000 0.436 381 D N -1.156 119.339 120.400 0.158 0.000 2.326 381 D HA 0.223 4.474 4.640 -0.648 0.000 0.248 381 D C -0.075 176.270 176.300 0.075 0.000 1.001 381 D CA -0.474 53.596 54.000 0.116 0.000 0.961 381 D CB 1.896 42.750 40.800 0.090 0.000 1.183 381 D HN 0.270 nan 8.370 nan 0.000 0.502 382 c N 0.394 119.021 118.600 0.046 0.000 3.240 382 c HA 0.315 4.496 4.570 -0.648 0.000 0.271 382 c C 1.211 175.307 174.090 0.011 0.000 1.534 382 c CA -0.429 55.912 56.329 0.019 0.000 1.796 382 c CB -0.658 41.851 42.510 -0.002 0.000 2.892 382 c HN 0.579 nan 8.230 nan 0.000 0.566 383 D N 1.434 121.847 120.400 0.021 0.000 2.263 383 D HA -0.171 4.080 4.640 -0.648 0.000 0.208 383 D C 0.835 177.140 176.300 0.008 0.000 0.971 383 D CA 1.132 55.141 54.000 0.016 0.000 0.867 383 D CB -0.458 40.356 40.800 0.023 0.000 0.929 383 D HN 0.540 nan 8.370 nan 0.000 0.492 384 N N 0.232 118.937 118.700 0.008 0.000 2.234 384 N HA 0.076 4.427 4.740 -0.648 0.000 0.227 384 N C -0.295 175.208 175.510 -0.011 0.000 1.151 384 N CA -0.068 52.983 53.050 0.001 0.000 0.865 384 N CB 1.045 39.537 38.487 0.008 0.000 1.066 384 N HN 0.395 nan 8.380 nan 0.000 0.515 385 Q N 0.530 120.317 119.800 -0.022 0.000 2.282 385 Q HA 0.365 4.316 4.340 -0.648 0.000 0.260 385 Q C -0.090 175.867 176.000 -0.072 0.000 0.964 385 Q CA -0.707 55.065 55.803 -0.053 0.000 0.880 385 Q CB 2.048 30.747 28.738 -0.065 0.000 1.286 385 Q HN -0.121 nan 8.270 nan 0.000 0.445 386 R N 2.140 122.580 120.500 -0.100 0.000 2.438 386 R HA 0.288 4.240 4.340 -0.648 0.000 0.287 386 R C -2.346 173.855 176.300 -0.164 0.000 1.077 386 R CA -1.854 54.184 56.100 -0.103 0.000 1.034 386 R CB -0.070 30.173 30.300 -0.094 0.000 0.993 386 R HN 0.418 nan 8.270 nan 0.000 0.459 387 P HA 0.021 nan 4.420 nan 0.000 0.269 387 P C -0.328 176.913 177.300 -0.097 0.000 1.215 387 P CA -0.008 63.047 63.100 -0.075 0.000 0.780 387 P CB 0.275 31.981 31.700 0.009 0.000 0.898 388 F N 1.290 121.233 119.950 -0.011 0.000 2.553 388 F HA 0.114 4.252 4.527 -0.648 0.000 0.356 388 F C 1.415 177.208 175.800 -0.011 0.000 1.142 388 F CA 1.061 59.054 58.000 -0.013 0.000 1.322 388 F CB -0.025 38.955 39.000 -0.034 0.000 1.126 388 F HN 0.313 nan 8.300 nan 0.000 0.599 389 N N 0.000 118.811 118.700 0.185 0.000 1.763 389 N HA 0.000 4.351 4.740 -0.648 0.000 0.220 389 N CA 0.000 53.108 53.050 0.096 0.000 0.885 389 N CB 0.000 38.518 38.487 0.051 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667