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 2gh0_1_A DATA FIRST_RESID 158 DATA SEQUENCE DSDLcLKFAM LcTLNDKcDR LRKAYGEAcS GPHcQRHVcL RQLLTFFEKA DATA SEQUENCE AEPHAQGLLL cPcAPNDRGc GERRRNTIAP NcALPPVAPN cLELRRLcFS DATA SEQUENCE DPLcRSRLVD FQTHcHPMDI LGTcATEQSR cLRAYLGLIG TAMTPNFVSN DATA SEQUENCE VNTSVALScT cRGSGNLQEE cEMLEGFFSH NPcLTEAIAA KMRFHSQLFS 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 158 D HA 0.000 nan 4.640 nan 0.000 0.175 158 D C 0.000 176.270 176.300 -0.050 0.000 2.045 158 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 158 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 159 S N 1.226 116.886 115.700 -0.065 0.000 2.560 159 S HA 0.263 4.733 4.470 0.000 0.000 0.284 159 S C 0.227 174.762 174.600 -0.108 0.000 1.327 159 S CA -0.291 57.858 58.200 -0.085 0.000 1.055 159 S CB 0.549 63.688 63.200 -0.102 0.000 0.868 159 S HN 0.365 nan 8.310 nan 0.000 0.506 160 D N 1.140 121.482 120.400 -0.097 0.000 2.377 160 D HA 0.158 4.799 4.640 0.000 0.000 0.245 160 D C 0.979 177.188 176.300 -0.152 0.000 1.196 160 D CA -0.580 53.360 54.000 -0.100 0.000 0.962 160 D CB 0.353 41.113 40.800 -0.066 0.000 1.127 160 D HN 0.355 nan 8.370 nan 0.000 0.471 161 L N -0.214 120.931 121.223 -0.129 0.000 2.240 161 L HA -0.039 4.301 4.340 0.000 0.000 0.211 161 L C 2.072 178.954 176.870 0.020 0.000 1.106 161 L CA 0.244 54.984 54.840 -0.165 0.000 0.793 161 L CB -0.275 41.785 42.059 0.001 0.000 0.927 161 L HN 0.613 nan 8.230 nan 0.000 0.446 162 c N -0.238 118.372 118.600 0.017 0.000 2.429 162 c HA -0.171 4.399 4.570 0.000 0.000 0.277 162 c C 2.701 176.806 174.090 0.024 0.000 1.262 162 c CA 0.495 56.851 56.329 0.045 0.000 1.733 162 c CB -0.618 41.885 42.510 -0.012 0.000 2.010 162 c HN 0.469 nan 8.230 nan 0.000 0.483 163 L N 1.601 122.798 121.223 -0.042 0.000 1.994 163 L HA -0.120 4.220 4.340 0.000 0.000 0.208 163 L C 2.404 179.213 176.870 -0.102 0.000 1.071 163 L CA 1.919 56.723 54.840 -0.061 0.000 0.745 163 L CB -0.878 41.135 42.059 -0.076 0.000 0.892 163 L HN 0.269 nan 8.230 nan 0.000 0.431 164 K N -1.111 119.151 120.400 -0.231 0.000 2.044 164 K HA -0.208 4.112 4.320 0.000 0.000 0.210 164 K C 2.057 178.467 176.600 -0.318 0.000 1.049 164 K CA 2.051 58.097 56.287 -0.402 0.000 0.927 164 K CB -0.462 31.473 32.500 -0.942 0.000 0.713 164 K HN 0.262 nan 8.250 nan 0.000 0.443 165 F N 0.877 120.735 119.950 -0.155 0.000 2.234 165 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 165 F C 2.502 178.316 175.800 0.022 0.000 1.087 165 F CA 0.917 58.910 58.000 -0.013 0.000 1.340 165 F CB -0.377 38.586 39.000 -0.061 0.000 1.031 165 F HN 0.054 nan 8.300 nan 0.000 0.500 166 A N 0.030 122.939 122.820 0.147 0.000 1.883 166 A HA -0.221 4.099 4.320 0.000 0.000 0.217 166 A C 2.209 179.819 177.584 0.043 0.000 1.186 166 A CA 1.700 53.785 52.037 0.081 0.000 0.624 166 A CB -0.555 18.461 19.000 0.027 0.000 0.822 166 A HN 0.208 nan 8.150 nan 0.000 0.444 167 M N -0.645 118.961 119.600 0.009 0.000 2.229 167 M HA 0.042 4.522 4.480 0.000 0.000 0.264 167 M C 2.111 178.415 176.300 0.008 0.000 1.063 167 M CA 0.878 56.173 55.300 -0.008 0.000 1.114 167 M CB -1.313 31.268 32.600 -0.031 0.000 1.387 167 M HN 0.399 nan 8.290 nan 0.000 0.420 168 L N -0.701 120.545 121.223 0.039 0.000 2.079 168 L HA -0.303 4.037 4.340 0.000 0.000 0.210 168 L C 2.817 179.688 176.870 0.002 0.000 1.081 168 L CA 1.172 56.048 54.840 0.060 0.000 0.752 168 L CB -0.472 41.679 42.059 0.154 0.000 0.896 168 L HN 0.449 nan 8.230 nan 0.000 0.433 169 c N -0.349 118.272 118.600 0.034 0.000 2.432 169 c HA -0.173 4.397 4.570 0.000 0.000 0.277 169 c C 2.894 176.951 174.090 -0.056 0.000 1.249 169 c CA 1.661 57.972 56.329 -0.030 0.000 1.725 169 c CB -0.683 41.896 42.510 0.115 0.000 2.028 169 c HN 0.520 nan 8.230 nan 0.000 0.477 170 T N 1.373 115.912 114.554 -0.025 0.000 2.803 170 T HA -0.118 4.232 4.350 0.000 0.000 0.269 170 T C 1.578 176.253 174.700 -0.042 0.000 1.052 170 T CA 1.537 63.617 62.100 -0.034 0.000 1.136 170 T CB -0.313 68.536 68.868 -0.031 0.000 0.864 170 T HN 0.565 nan 8.240 nan 0.000 0.467 171 L N 0.820 122.016 121.223 -0.045 0.000 2.465 171 L HA 0.067 4.407 4.340 0.000 0.000 0.224 171 L C 1.254 178.088 176.870 -0.060 0.000 1.145 171 L CA 0.408 55.224 54.840 -0.041 0.000 0.834 171 L CB -0.234 41.811 42.059 -0.024 0.000 0.944 171 L HN 0.267 nan 8.230 nan 0.000 0.451 172 N N 0.076 118.709 118.700 -0.112 0.000 2.424 172 N HA 0.005 4.745 4.740 0.000 0.000 0.271 172 N C -0.104 175.358 175.510 -0.081 0.000 0.985 172 N CA -0.342 52.629 53.050 -0.132 0.000 0.921 172 N CB 1.521 39.795 38.487 -0.356 0.000 1.149 172 N HN -0.053 nan 8.380 nan 0.000 0.492 173 D N 3.227 123.603 120.400 -0.040 0.000 2.106 173 D HA -0.243 4.397 4.640 0.000 0.000 0.191 173 D C 1.585 177.875 176.300 -0.017 0.000 0.997 173 D CA 1.597 55.583 54.000 -0.022 0.000 0.834 173 D CB 0.167 40.961 40.800 -0.010 0.000 0.956 173 D HN 0.677 nan 8.370 nan 0.000 0.448 174 K N 0.199 120.590 120.400 -0.014 0.000 2.026 174 K HA -0.125 4.195 4.320 0.000 0.000 0.208 174 K C 2.283 178.882 176.600 -0.001 0.000 1.048 174 K CA 1.334 57.618 56.287 -0.004 0.000 0.929 174 K CB -0.465 32.037 32.500 0.004 0.000 0.713 174 K HN 0.189 nan 8.250 nan 0.000 0.439 175 c N 1.538 120.126 118.600 -0.021 0.000 2.446 175 c HA -0.095 4.475 4.570 0.000 0.000 0.277 175 c C 2.400 176.549 174.090 0.098 0.000 1.275 175 c CA 1.378 57.727 56.329 0.033 0.000 1.727 175 c CB -0.973 41.509 42.510 -0.046 0.000 2.010 175 c HN 0.726 nan 8.230 nan 0.000 0.486 176 D N 0.079 120.489 120.400 0.016 0.000 2.116 176 D HA -0.169 4.471 4.640 0.000 0.000 0.193 176 D C 2.480 178.786 176.300 0.009 0.000 0.998 176 D CA 1.568 55.569 54.000 0.002 0.000 0.836 176 D CB -0.241 40.544 40.800 -0.024 0.000 0.951 176 D HN 0.464 nan 8.370 nan 0.000 0.449 177 R N -0.454 120.057 120.500 0.018 0.000 2.092 177 R HA -0.032 4.308 4.340 0.000 0.000 0.231 177 R C 2.582 178.909 176.300 0.046 0.000 1.119 177 R CA 0.736 56.845 56.100 0.015 0.000 0.970 177 R CB -0.404 29.904 30.300 0.013 0.000 0.864 177 R HN 0.347 nan 8.270 nan 0.000 0.440 178 L N -0.104 121.188 121.223 0.115 0.000 2.109 178 L HA -0.102 4.239 4.340 0.000 0.000 0.207 178 L C 2.786 179.835 176.870 0.298 0.000 1.086 178 L CA 1.110 56.096 54.840 0.243 0.000 0.760 178 L CB -0.370 41.855 42.059 0.277 0.000 0.910 178 L HN 0.135 nan 8.230 nan 0.000 0.437 179 R N 0.525 121.130 120.500 0.175 0.000 2.075 179 R HA -0.135 4.206 4.340 0.000 0.000 0.232 179 R C 2.321 178.330 176.300 -0.485 0.000 1.126 179 R CA 1.202 57.112 56.100 -0.316 0.000 0.963 179 R CB 0.025 30.191 30.300 -0.224 0.000 0.858 179 R HN 0.191 nan 8.270 nan 0.000 0.435 180 K N 0.033 120.299 120.400 -0.223 0.000 2.063 180 K HA -0.124 4.196 4.320 0.000 0.000 0.208 180 K C 2.063 178.560 176.600 -0.173 0.000 1.048 180 K CA 1.360 57.528 56.287 -0.198 0.000 0.928 180 K CB -0.152 32.286 32.500 -0.103 0.000 0.713 180 K HN 0.253 nan 8.250 nan 0.000 0.442 181 A N 1.290 124.057 122.820 -0.088 0.000 1.883 181 A HA -0.214 4.106 4.320 0.000 0.000 0.217 181 A C 2.134 179.719 177.584 0.001 0.000 1.186 181 A CA 1.777 53.802 52.037 -0.019 0.000 0.624 181 A CB -0.918 18.113 19.000 0.051 0.000 0.822 181 A HN 0.582 nan 8.150 nan 0.000 0.444 182 Y N -1.151 119.128 120.300 -0.035 0.000 2.337 182 Y HA 0.252 4.802 4.550 0.000 0.000 0.293 182 Y C 2.162 178.021 175.900 -0.068 0.000 1.123 182 Y CA 0.647 58.716 58.100 -0.052 0.000 1.201 182 Y CB -0.922 37.494 38.460 -0.073 0.000 1.011 182 Y HN 0.108 nan 8.280 nan 0.000 0.545 183 G N 0.743 109.216 108.800 -0.545 0.000 2.440 183 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 183 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 183 G C 1.505 176.322 174.900 -0.139 0.000 1.154 183 G CA 1.042 45.920 45.100 -0.370 0.000 0.767 183 G HN 0.586 nan 8.290 nan 0.000 0.552 184 E N 0.439 120.566 120.200 -0.121 0.000 2.047 184 E HA -0.010 4.340 4.350 0.000 0.000 0.191 184 E C 2.746 179.322 176.600 -0.039 0.000 0.987 184 E CA 0.968 57.325 56.400 -0.072 0.000 0.799 184 E CB -0.274 29.387 29.700 -0.065 0.000 0.752 184 E HN 0.321 nan 8.360 nan 0.000 0.449 185 A N -0.084 122.729 122.820 -0.011 0.000 2.070 185 A HA -0.143 4.177 4.320 0.000 0.000 0.220 185 A C 2.064 179.656 177.584 0.014 0.000 1.159 185 A CA 1.284 53.322 52.037 0.001 0.000 0.656 185 A CB -0.324 18.691 19.000 0.024 0.000 0.800 185 A HN 0.499 nan 8.150 nan 0.000 0.453 186 c N -0.404 118.223 118.600 0.045 0.000 3.038 186 c HA 0.325 4.895 4.570 0.000 0.000 0.279 186 c C 1.066 175.182 174.090 0.042 0.000 1.276 186 c CA -0.630 55.736 56.329 0.062 0.000 1.697 186 c CB -1.186 41.407 42.510 0.139 0.000 2.032 186 c HN 0.389 nan 8.230 nan 0.000 0.636 187 S N 0.814 116.525 115.700 0.017 0.000 2.584 187 S HA 0.601 5.071 4.470 0.000 0.000 0.273 187 S C 0.471 175.097 174.600 0.043 0.000 1.311 187 S CA 0.826 59.035 58.200 0.015 0.000 1.034 187 S CB 0.804 63.994 63.200 -0.016 0.000 0.939 187 S HN 0.978 nan 8.310 nan 0.000 0.513 188 G N 2.957 111.795 108.800 0.064 0.000 2.612 188 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 188 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 188 G C -2.366 172.611 174.900 0.130 0.000 1.274 188 G CA -0.560 44.619 45.100 0.133 0.000 0.849 188 G HN 0.458 nan 8.290 nan 0.000 0.595 189 P HA -0.049 nan 4.420 nan 0.000 0.223 189 P C 1.228 178.516 177.300 -0.019 0.000 1.151 189 P CA 1.583 64.684 63.100 0.002 0.000 0.787 189 P CB -0.021 31.634 31.700 -0.076 0.000 0.788 190 H N 1.341 120.410 119.070 -0.003 0.000 3.849 190 H HA -0.044 4.512 4.556 -0.000 0.000 0.302 190 H C 1.130 176.454 175.328 -0.006 0.000 0.963 190 H CA 1.463 57.509 56.048 -0.004 0.000 0.913 190 H CB -1.463 28.294 29.762 -0.007 0.000 1.819 190 H HN 0.333 nan 8.280 nan 0.000 1.165 191 c N 0.761 119.456 118.600 0.159 0.000 1.305 191 c HA -0.154 4.416 4.570 0.000 0.000 0.189 191 c C -0.351 173.753 174.090 0.024 0.000 0.682 191 c CA -0.579 55.784 56.329 0.056 0.000 3.356 191 c CB -1.864 40.669 42.510 0.040 0.000 2.054 191 c HN 0.622 nan 8.230 nan 0.000 0.345 192 Q N 3.842 123.621 119.800 -0.035 0.000 2.323 192 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 192 Q C 1.440 177.348 176.000 -0.154 0.000 1.022 192 Q CA 0.610 56.348 55.803 -0.109 0.000 0.919 192 Q CB 0.666 29.247 28.738 -0.261 0.000 1.220 192 Q HN 0.809 nan 8.270 nan 0.000 0.427 193 R N 2.483 122.966 120.500 -0.029 0.000 2.096 193 R HA -0.172 4.168 4.340 0.000 0.000 0.235 193 R C 1.717 178.016 176.300 -0.002 0.000 1.127 193 R CA 1.535 57.637 56.100 0.003 0.000 0.968 193 R CB 0.026 30.354 30.300 0.048 0.000 0.861 193 R HN 0.898 nan 8.270 nan 0.000 0.440 194 H N -1.133 117.948 119.070 0.018 0.000 2.457 194 H HA -0.025 4.531 4.556 -0.000 0.000 0.294 194 H C 1.820 177.164 175.328 0.026 0.000 1.064 194 H CA 1.278 57.337 56.048 0.018 0.000 1.330 194 H CB -0.415 29.356 29.762 0.016 0.000 1.395 194 H HN 0.095 nan 8.280 nan 0.000 0.541 195 V N 1.189 120.848 119.914 -0.425 0.000 2.407 195 V HA -0.220 3.900 4.120 0.000 0.000 0.245 195 V C 3.200 179.254 176.094 -0.067 0.000 1.041 195 V CA 1.301 63.475 62.300 -0.209 0.000 1.040 195 V CB -0.850 30.818 31.823 -0.258 0.000 0.671 195 V HN 0.640 nan 8.190 nan 0.000 0.455 196 c N 0.085 118.646 118.600 -0.064 0.000 2.413 196 c HA -0.156 4.414 4.570 0.000 0.000 0.276 196 c C 2.587 176.692 174.090 0.024 0.000 1.236 196 c CA 1.001 57.336 56.329 0.009 0.000 1.735 196 c CB -1.044 41.472 42.510 0.010 0.000 2.031 196 c HN 0.475 nan 8.230 nan 0.000 0.474 197 L N 1.275 122.508 121.223 0.017 0.000 2.046 197 L HA -0.033 4.308 4.340 0.000 0.000 0.208 197 L C 2.756 179.654 176.870 0.047 0.000 1.077 197 L CA 1.950 56.806 54.840 0.026 0.000 0.747 197 L CB -1.451 40.628 42.059 0.035 0.000 0.896 197 L HN 0.387 nan 8.230 nan 0.000 0.432 198 R N -0.526 120.008 120.500 0.057 0.000 2.092 198 R HA -0.126 4.214 4.340 0.000 0.000 0.231 198 R C 2.127 178.477 176.300 0.082 0.000 1.119 198 R CA 1.254 57.396 56.100 0.070 0.000 0.970 198 R CB -0.283 30.061 30.300 0.073 0.000 0.864 198 R HN 0.342 nan 8.270 nan 0.000 0.440 199 Q N 0.151 120.003 119.800 0.085 0.000 2.167 199 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 199 Q C 2.216 178.310 176.000 0.156 0.000 0.970 199 Q CA 1.169 57.051 55.803 0.132 0.000 0.855 199 Q CB -0.172 28.656 28.738 0.150 0.000 0.911 199 Q HN 0.391 nan 8.270 nan 0.000 0.438 200 L N 0.062 121.331 121.223 0.076 0.000 2.017 200 L HA -0.194 4.146 4.340 0.000 0.000 0.208 200 L C 2.415 179.416 176.870 0.217 0.000 1.073 200 L CA 0.926 55.781 54.840 0.024 0.000 0.745 200 L CB -0.516 41.520 42.059 -0.039 0.000 0.894 200 L HN 0.177 nan 8.230 nan 0.000 0.432 201 L N -0.897 120.425 121.223 0.165 0.000 2.046 201 L HA -0.226 4.114 4.340 0.000 0.000 0.208 201 L C 2.623 179.595 176.870 0.170 0.000 1.077 201 L CA 1.616 56.560 54.840 0.173 0.000 0.747 201 L CB -0.758 41.363 42.059 0.103 0.000 0.896 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 T N -0.454 114.182 114.554 0.137 0.000 2.746 202 T HA -0.224 4.126 4.350 0.000 0.000 0.267 202 T C 1.565 176.316 174.700 0.086 0.000 1.039 202 T CA 1.450 63.613 62.100 0.104 0.000 1.142 202 T CB -0.362 68.567 68.868 0.101 0.000 0.866 202 T HN 0.241 nan 8.240 nan 0.000 0.444 203 F N 1.210 121.144 119.950 -0.025 0.000 2.069 203 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 203 F C 1.671 177.320 175.800 -0.251 0.000 1.113 203 F CA 1.278 59.186 58.000 -0.154 0.000 1.214 203 F CB -0.525 38.308 39.000 -0.278 0.000 0.978 203 F HN 0.130 nan 8.300 nan 0.000 0.474 204 F N 0.552 120.540 119.950 0.064 0.000 2.325 204 F HA -0.067 4.460 4.527 0.000 0.000 0.299 204 F C 2.491 178.244 175.800 -0.078 0.000 1.090 204 F CA 1.329 59.307 58.000 -0.036 0.000 1.392 204 F CB -0.677 38.371 39.000 0.080 0.000 1.053 204 F HN 0.087 nan 8.300 nan 0.000 0.521 205 E N 0.405 120.659 120.200 0.090 0.000 2.072 205 E HA -0.181 4.169 4.350 0.000 0.000 0.191 205 E C 1.840 178.425 176.600 -0.026 0.000 0.985 205 E CA 1.108 57.534 56.400 0.043 0.000 0.801 205 E CB 0.198 29.930 29.700 0.054 0.000 0.750 205 E HN 0.095 nan 8.360 nan 0.000 0.452 206 K N -0.157 120.187 120.400 -0.094 0.000 2.313 206 K HA 0.241 4.561 4.320 0.000 0.000 0.197 206 K C 0.468 176.971 176.600 -0.162 0.000 1.061 206 K CA 0.495 56.723 56.287 -0.098 0.000 0.980 206 K CB 0.350 32.812 32.500 -0.063 0.000 0.888 206 K HN 0.086 nan 8.250 nan 0.000 0.502 207 A N 1.690 124.299 122.820 -0.350 0.000 2.407 207 A HA 0.496 4.816 4.320 0.000 0.000 0.248 207 A C 0.091 177.583 177.584 -0.152 0.000 1.082 207 A CA -0.042 51.772 52.037 -0.373 0.000 0.785 207 A CB 0.124 18.560 19.000 -0.941 0.000 1.020 207 A HN 0.266 nan 8.150 nan 0.000 0.489 208 A N 1.320 124.141 122.820 0.002 0.000 2.540 208 A HA 0.249 4.569 4.320 0.000 0.000 0.239 208 A C 0.929 178.514 177.584 0.001 0.000 1.061 208 A CA 0.483 52.529 52.037 0.015 0.000 0.758 208 A CB -0.255 18.763 19.000 0.030 0.000 0.991 208 A HN 0.955 nan 8.150 nan 0.000 0.502 209 E N 2.047 122.251 120.200 0.006 0.000 2.097 209 E HA -0.181 4.169 4.350 0.000 0.000 0.196 209 E C -0.785 175.866 176.600 0.084 0.000 1.000 209 E CA 2.006 58.439 56.400 0.056 0.000 0.804 209 E CB -0.783 28.946 29.700 0.048 0.000 0.740 209 E HN 0.639 nan 8.360 nan 0.000 0.454 210 P HA -0.136 nan 4.420 nan 0.000 0.218 210 P C 0.531 177.904 177.300 0.121 0.000 1.149 210 P CA 1.325 64.466 63.100 0.068 0.000 0.817 210 P CB 0.024 31.715 31.700 -0.014 0.000 0.785 211 H N -0.633 118.542 119.070 0.175 0.000 2.357 211 H HA -0.008 4.548 4.556 0.000 0.000 0.301 211 H C 2.060 177.529 175.328 0.235 0.000 1.082 211 H CA 1.101 57.265 56.048 0.193 0.000 1.342 211 H CB -0.434 29.407 29.762 0.132 0.000 1.389 211 H HN 0.053 nan 8.280 nan 0.000 0.511 212 A N 0.896 123.899 122.820 0.305 0.000 1.933 212 A HA -0.218 4.102 4.320 0.000 0.000 0.218 212 A C 2.135 180.002 177.584 0.472 0.000 1.175 212 A CA 1.615 53.890 52.037 0.396 0.000 0.628 212 A CB -0.360 18.765 19.000 0.208 0.000 0.814 212 A HN 0.458 nan 8.150 nan 0.000 0.444 213 Q N -0.878 119.137 119.800 0.359 0.000 2.172 213 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 213 Q C 2.163 178.327 176.000 0.274 0.000 0.964 213 Q CA 0.854 56.864 55.803 0.345 0.000 0.855 213 Q CB -0.311 28.612 28.738 0.308 0.000 0.918 213 Q HN 0.685 nan 8.270 nan 0.000 0.444 214 G N 1.177 110.037 108.800 0.100 0.000 2.402 214 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 214 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 214 G C 1.376 176.152 174.900 -0.207 0.000 1.162 214 G CA 0.510 45.299 45.100 -0.518 0.000 0.777 214 G HN 0.241 nan 8.290 nan 0.000 0.539 215 L N -0.258 121.062 121.223 0.161 0.000 2.017 215 L HA 0.083 4.423 4.340 0.000 0.000 0.208 215 L C 2.453 179.435 176.870 0.187 0.000 1.073 215 L CA 1.708 56.680 54.840 0.219 0.000 0.745 215 L CB -0.378 41.867 42.059 0.310 0.000 0.894 215 L HN 0.210 nan 8.230 nan 0.000 0.432 216 L N -1.286 120.099 121.223 0.270 0.000 2.253 216 L HA 0.165 4.505 4.340 0.000 0.000 0.205 216 L C 1.089 178.147 176.870 0.313 0.000 1.078 216 L CA 1.061 56.097 54.840 0.327 0.000 0.805 216 L CB -0.106 42.221 42.059 0.447 0.000 0.963 216 L HN 0.133 nan 8.230 nan 0.000 0.459 217 L N 1.230 122.614 121.223 0.268 0.000 2.990 217 L HA 0.232 4.572 4.340 0.000 0.000 0.231 217 L C -0.303 176.664 176.870 0.161 0.000 1.341 217 L CA -0.699 54.311 54.840 0.282 0.000 1.208 217 L CB -0.688 41.548 42.059 0.295 0.000 1.571 217 L HN 0.287 nan 8.230 nan 0.000 0.453 218 c N -1.192 117.406 118.600 -0.003 0.000 2.365 218 c HA 0.740 5.310 4.570 0.000 0.000 0.351 218 c C -2.104 171.955 174.090 -0.051 0.000 1.240 218 c CA -2.215 54.048 56.329 -0.110 0.000 2.062 218 c CB 1.109 43.554 42.510 -0.107 0.000 2.387 218 c HN 0.231 nan 8.230 nan 0.000 0.537 219 P HA 0.404 nan 4.420 nan 0.000 0.282 219 P C -0.932 176.358 177.300 -0.016 0.000 1.249 219 P CA -0.159 62.946 63.100 0.009 0.000 0.806 219 P CB 0.832 32.571 31.700 0.064 0.000 0.984 220 c N 1.784 120.361 118.600 -0.039 0.000 2.547 220 c HA 0.695 5.265 4.570 0.000 0.000 0.313 220 c C 0.732 174.805 174.090 -0.027 0.000 1.191 220 c CA -0.447 55.855 56.329 -0.044 0.000 1.474 220 c CB 1.239 43.704 42.510 -0.075 0.000 2.081 220 c HN 0.714 nan 8.230 nan 0.000 0.476 221 A N 5.116 127.924 122.820 -0.020 0.000 2.466 221 A HA 0.384 4.704 4.320 0.000 0.000 0.238 221 A C -0.593 176.981 177.584 -0.016 0.000 1.074 221 A CA -0.331 51.698 52.037 -0.013 0.000 0.774 221 A CB -0.093 18.900 19.000 -0.011 0.000 1.015 221 A HN 0.766 nan 8.150 nan 0.000 0.498 222 P HA -0.149 nan 4.420 nan 0.000 0.215 222 P C 0.423 177.718 177.300 -0.009 0.000 1.157 222 P CA 1.396 64.492 63.100 -0.008 0.000 0.868 222 P CB -0.008 31.690 31.700 -0.003 0.000 0.788 223 N N -0.209 118.486 118.700 -0.009 0.000 2.313 223 N HA -0.002 4.738 4.740 0.000 0.000 0.207 223 N C 0.085 175.588 175.510 -0.012 0.000 1.141 223 N CA 0.309 53.354 53.050 -0.008 0.000 0.830 223 N CB -0.443 38.040 38.487 -0.006 0.000 1.008 223 N HN 0.151 nan 8.380 nan 0.000 0.481 224 D N 0.722 121.112 120.400 -0.017 0.000 2.524 224 D HA 0.174 4.814 4.640 0.000 0.000 0.222 224 D C 0.964 177.249 176.300 -0.026 0.000 1.142 224 D CA -0.255 53.732 54.000 -0.022 0.000 0.973 224 D CB 0.272 41.056 40.800 -0.026 0.000 1.025 224 D HN 0.016 nan 8.370 nan 0.000 0.519 225 R N 1.185 121.673 120.500 -0.020 0.000 2.148 225 R HA -0.009 4.331 4.340 0.000 0.000 0.223 225 R C 2.012 178.299 176.300 -0.022 0.000 1.088 225 R CA 0.927 57.016 56.100 -0.018 0.000 0.985 225 R CB 0.029 30.322 30.300 -0.011 0.000 0.880 225 R HN 0.340 nan 8.270 nan 0.000 0.451 226 G N 0.832 109.619 108.800 -0.022 0.000 2.446 226 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 226 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 226 G C 1.596 176.477 174.900 -0.031 0.000 1.168 226 G CA 0.939 46.024 45.100 -0.023 0.000 0.771 226 G HN 0.419 nan 8.290 nan 0.000 0.551 227 c N 0.955 119.532 118.600 -0.039 0.000 2.432 227 c HA 0.088 4.658 4.570 0.000 0.000 0.277 227 c C 3.244 177.293 174.090 -0.069 0.000 1.249 227 c CA 1.616 57.914 56.329 -0.051 0.000 1.725 227 c CB -1.179 41.300 42.510 -0.053 0.000 2.028 227 c HN 0.430 nan 8.230 nan 0.000 0.477 228 G N -0.774 107.984 108.800 -0.069 0.000 2.422 228 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 228 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 228 G C 1.624 176.484 174.900 -0.068 0.000 1.146 228 G CA 1.015 46.059 45.100 -0.093 0.000 0.769 228 G HN 0.781 nan 8.290 nan 0.000 0.547 229 E N 0.243 120.422 120.200 -0.035 0.000 2.072 229 E HA -0.135 4.215 4.350 0.000 0.000 0.191 229 E C 2.449 179.043 176.600 -0.009 0.000 0.985 229 E CA 0.789 57.182 56.400 -0.012 0.000 0.801 229 E CB -0.153 29.544 29.700 -0.006 0.000 0.750 229 E HN 0.437 nan 8.360 nan 0.000 0.452 230 R N 0.759 121.247 120.500 -0.020 0.000 2.080 230 R HA -0.206 4.134 4.340 0.000 0.000 0.236 230 R C 2.564 178.860 176.300 -0.006 0.000 1.137 230 R CA 1.944 58.037 56.100 -0.011 0.000 0.943 230 R CB -0.290 29.998 30.300 -0.019 0.000 0.846 230 R HN 0.051 nan 8.270 nan 0.000 0.431 231 R N 0.266 120.734 120.500 -0.055 0.000 2.091 231 R HA -0.150 4.191 4.340 0.000 0.000 0.238 231 R C 2.482 178.784 176.300 0.003 0.000 1.136 231 R CA 1.899 57.942 56.100 -0.095 0.000 0.959 231 R CB -0.243 29.856 30.300 -0.336 0.000 0.856 231 R HN 0.210 nan 8.270 nan 0.000 0.437 232 R N -0.105 120.405 120.500 0.016 0.000 2.148 232 R HA -0.029 4.311 4.340 0.000 0.000 0.227 232 R C 0.810 177.185 176.300 0.125 0.000 1.103 232 R CA 1.351 57.535 56.100 0.140 0.000 0.983 232 R CB 0.054 30.413 30.300 0.098 0.000 0.874 232 R HN 0.336 nan 8.270 nan 0.000 0.451 233 N N -0.669 118.080 118.700 0.082 0.000 2.236 233 N HA -0.002 4.738 4.740 0.000 0.000 0.196 233 N C 0.618 176.184 175.510 0.092 0.000 1.114 233 N CA 0.253 53.348 53.050 0.075 0.000 0.859 233 N CB 0.788 39.304 38.487 0.049 0.000 0.982 233 N HN 0.121 nan 8.380 nan 0.000 0.493 234 T N 1.893 116.514 114.554 0.112 0.000 2.699 234 T HA -0.106 4.244 4.350 0.000 0.000 0.268 234 T C 1.807 176.611 174.700 0.174 0.000 1.036 234 T CA 0.905 63.089 62.100 0.139 0.000 1.147 234 T CB -0.136 68.820 68.868 0.147 0.000 0.862 234 T HN 0.457 nan 8.240 nan 0.000 0.446 235 I N -0.893 119.744 120.570 0.112 0.000 3.749 235 I HA 0.587 4.757 4.170 0.000 0.000 0.314 235 I C 0.786 176.926 176.117 0.039 0.000 1.267 235 I CA -0.254 61.049 61.300 0.005 0.000 1.169 235 I CB -0.787 37.200 38.000 -0.023 0.000 1.009 235 I HN 0.091 nan 8.210 nan 0.000 0.444 236 A N 2.229 125.109 122.820 0.100 0.000 2.416 236 A HA -0.137 4.183 4.320 0.000 0.000 0.293 236 A C -1.115 176.494 177.584 0.043 0.000 1.452 236 A CA 0.580 52.666 52.037 0.082 0.000 0.738 236 A CB -1.881 17.188 19.000 0.115 0.000 1.123 236 A HN 0.559 nan 8.150 nan 0.000 0.389 237 P HA -0.148 nan 4.420 nan 0.000 0.220 237 P C 1.188 178.495 177.300 0.011 0.000 1.148 237 P CA 1.287 64.395 63.100 0.014 0.000 0.803 237 P CB -0.079 31.633 31.700 0.020 0.000 0.782 238 N N -0.663 118.049 118.700 0.019 0.000 2.364 238 N HA -0.109 4.631 4.740 0.000 0.000 0.183 238 N C 1.871 177.391 175.510 0.015 0.000 1.022 238 N CA 0.789 53.848 53.050 0.015 0.000 0.883 238 N CB -0.923 37.575 38.487 0.018 0.000 0.965 238 N HN 0.268 nan 8.380 nan 0.000 0.438 239 c N -0.083 118.529 118.600 0.021 0.000 2.520 239 c HA 0.408 4.978 4.570 0.000 0.000 0.291 239 c C 2.651 176.748 174.090 0.011 0.000 1.364 239 c CA 0.628 56.969 56.329 0.020 0.000 1.781 239 c CB -0.835 41.693 42.510 0.030 0.000 2.171 239 c HN 0.399 nan 8.230 nan 0.000 0.516 240 A N 0.599 123.422 122.820 0.005 0.000 1.968 240 A HA 0.259 4.579 4.320 0.000 0.000 0.217 240 A C 0.859 178.432 177.584 -0.019 0.000 1.169 240 A CA 0.879 52.911 52.037 -0.009 0.000 0.638 240 A CB -0.382 18.603 19.000 -0.024 0.000 0.812 240 A HN 0.647 nan 8.150 nan 0.000 0.446 241 L N 0.129 121.340 121.223 -0.020 0.000 2.325 241 L HA 0.385 4.725 4.340 0.000 0.000 0.278 241 L C -2.537 174.320 176.870 -0.020 0.000 1.023 241 L CA -2.397 52.424 54.840 -0.031 0.000 0.811 241 L CB 1.226 43.261 42.059 -0.039 0.000 1.249 241 L HN -0.068 nan 8.230 nan 0.000 0.431 242 P HA 0.006 nan 4.420 nan 0.000 0.265 242 P C -1.903 175.387 177.300 -0.016 0.000 1.187 242 P CA -0.672 62.417 63.100 -0.018 0.000 0.766 242 P CB 0.074 31.759 31.700 -0.025 0.000 0.820 243 P HA -0.019 nan 4.420 nan 0.000 0.231 243 P C -0.227 177.066 177.300 -0.011 0.000 1.168 243 P CA 0.854 63.949 63.100 -0.009 0.000 0.779 243 P CB 0.438 32.135 31.700 -0.005 0.000 0.844 244 V N 1.161 121.067 119.914 -0.014 0.000 2.370 244 V HA 0.510 4.631 4.120 0.000 0.000 0.283 244 V C 0.521 176.601 176.094 -0.022 0.000 1.023 244 V CA -1.307 60.983 62.300 -0.015 0.000 0.857 244 V CB 0.982 32.797 31.823 -0.013 0.000 0.985 244 V HN 0.062 nan 8.190 nan 0.000 0.443 245 A N 8.498 131.303 122.820 -0.024 0.000 2.444 245 A HA 0.626 4.946 4.320 0.000 0.000 0.273 245 A C -1.686 175.879 177.584 -0.032 0.000 1.136 245 A CA -0.818 51.200 52.037 -0.032 0.000 0.799 245 A CB -0.220 18.761 19.000 -0.031 0.000 1.081 245 A HN 0.680 nan 8.150 nan 0.000 0.509 246 P HA 0.139 nan 4.420 nan 0.000 0.284 246 P C -0.347 176.930 177.300 -0.037 0.000 1.292 246 P CA -0.966 62.112 63.100 -0.036 0.000 0.800 246 P CB 0.586 32.261 31.700 -0.042 0.000 1.188 247 N N -0.299 118.383 118.700 -0.031 0.000 2.454 247 N HA -0.030 4.710 4.740 0.000 0.000 0.254 247 N C 1.059 176.544 175.510 -0.042 0.000 1.228 247 N CA -0.117 52.917 53.050 -0.028 0.000 0.900 247 N CB 0.410 38.885 38.487 -0.019 0.000 1.089 247 N HN 0.277 nan 8.380 nan 0.000 0.449 248 c N 3.018 121.595 118.600 -0.038 0.000 2.425 248 c HA -0.089 4.481 4.570 0.000 0.000 0.277 248 c C 2.720 176.769 174.090 -0.068 0.000 1.280 248 c CA 0.262 56.558 56.329 -0.056 0.000 1.744 248 c CB -1.074 41.419 42.510 -0.029 0.000 1.989 248 c HN 0.709 nan 8.230 nan 0.000 0.491 249 L N 0.459 121.656 121.223 -0.044 0.000 2.056 249 L HA -0.105 4.235 4.340 0.000 0.000 0.207 249 L C 2.749 179.581 176.870 -0.064 0.000 1.078 249 L CA 1.194 56.006 54.840 -0.046 0.000 0.749 249 L CB -0.753 41.301 42.059 -0.009 0.000 0.901 249 L HN 0.266 nan 8.230 nan 0.000 0.433 250 E N 0.251 120.422 120.200 -0.050 0.000 2.058 250 E HA -0.245 4.105 4.350 0.000 0.000 0.194 250 E C 2.143 178.693 176.600 -0.083 0.000 0.997 250 E CA 1.163 57.532 56.400 -0.052 0.000 0.801 250 E CB -0.508 29.170 29.700 -0.036 0.000 0.746 250 E HN 0.238 nan 8.360 nan 0.000 0.450 251 L N 1.360 122.524 121.223 -0.099 0.000 1.989 251 L HA -0.179 4.161 4.340 0.000 0.000 0.211 251 L C 2.524 179.278 176.870 -0.194 0.000 1.071 251 L CA 1.867 56.630 54.840 -0.127 0.000 0.749 251 L CB -0.468 41.512 42.059 -0.132 0.000 0.890 251 L HN 0.010 nan 8.230 nan 0.000 0.431 252 R N -0.847 119.497 120.500 -0.261 0.000 2.105 252 R HA -0.223 4.117 4.340 0.000 0.000 0.239 252 R C 2.519 178.424 176.300 -0.657 0.000 1.135 252 R CA 1.712 57.509 56.100 -0.506 0.000 0.967 252 R CB -0.237 29.730 30.300 -0.555 0.000 0.861 252 R HN 0.340 nan 8.270 nan 0.000 0.442 253 R N 0.149 120.456 120.500 -0.322 0.000 2.115 253 R HA -0.137 4.203 4.340 0.000 0.000 0.230 253 R C 2.161 178.437 176.300 -0.040 0.000 1.111 253 R CA 1.199 57.239 56.100 -0.100 0.000 0.976 253 R CB -0.175 30.121 30.300 -0.006 0.000 0.870 253 R HN 0.226 nan 8.270 nan 0.000 0.445 254 L N 0.065 121.234 121.223 -0.089 0.000 2.068 254 L HA -0.111 4.229 4.340 0.000 0.000 0.204 254 L C 2.305 179.149 176.870 -0.043 0.000 1.076 254 L CA 1.585 56.398 54.840 -0.045 0.000 0.753 254 L CB -0.960 41.067 42.059 -0.053 0.000 0.910 254 L HN 0.286 nan 8.230 nan 0.000 0.439 255 c N -0.213 118.319 118.600 -0.114 0.000 2.376 255 c HA -0.287 4.283 4.570 0.000 0.000 0.275 255 c C 2.717 176.843 174.090 0.061 0.000 1.200 255 c CA 1.484 57.762 56.329 -0.085 0.000 1.756 255 c CB -1.397 41.001 42.510 -0.188 0.000 2.050 255 c HN 0.626 nan 8.230 nan 0.000 0.460 256 F N 1.347 121.299 119.950 0.004 0.000 2.269 256 F HA -0.143 4.384 4.527 0.000 0.000 0.301 256 F C 2.710 178.512 175.800 0.003 0.000 1.082 256 F CA 1.071 59.074 58.000 0.005 0.000 1.360 256 F CB -0.287 38.714 39.000 0.002 0.000 1.041 256 F HN 0.460 nan 8.300 nan 0.000 0.512 257 S N -1.162 114.645 115.700 0.178 0.000 2.481 257 S HA -0.156 4.314 4.470 0.000 0.000 0.231 257 S C 0.330 174.972 174.600 0.071 0.000 0.996 257 S CA 0.548 58.808 58.200 0.100 0.000 0.942 257 S CB -0.356 62.882 63.200 0.062 0.000 0.768 257 S HN 0.303 nan 8.310 nan 0.000 0.520 258 D N 1.414 121.860 120.400 0.076 0.000 2.381 258 D HA 0.468 5.108 4.640 0.000 0.000 0.235 258 D C -1.977 174.364 176.300 0.068 0.000 1.068 258 D CA -2.490 51.544 54.000 0.056 0.000 0.832 258 D CB 1.852 42.678 40.800 0.043 0.000 1.101 258 D HN -0.138 nan 8.370 nan 0.000 0.515 259 P HA -0.171 nan 4.420 nan 0.000 0.216 259 P C 1.453 178.787 177.300 0.057 0.000 1.153 259 P CA 0.467 63.597 63.100 0.051 0.000 0.858 259 P CB 0.163 31.884 31.700 0.035 0.000 0.789 260 L N -0.426 120.828 121.223 0.051 0.000 1.989 260 L HA -0.195 4.145 4.340 0.000 0.000 0.211 260 L C 2.504 179.411 176.870 0.061 0.000 1.071 260 L CA 1.896 56.767 54.840 0.052 0.000 0.749 260 L CB -1.590 40.496 42.059 0.045 0.000 0.890 260 L HN 0.068 nan 8.230 nan 0.000 0.431 261 c N 0.044 118.680 118.600 0.060 0.000 2.432 261 c HA -0.182 4.388 4.570 0.000 0.000 0.277 261 c C 3.064 177.218 174.090 0.106 0.000 1.249 261 c CA 1.264 57.629 56.329 0.061 0.000 1.725 261 c CB -0.953 41.579 42.510 0.037 0.000 2.028 261 c HN 0.686 nan 8.230 nan 0.000 0.477 262 R N 0.298 120.886 120.500 0.147 0.000 2.096 262 R HA -0.162 4.178 4.340 0.000 0.000 0.240 262 R C 2.501 178.893 176.300 0.152 0.000 1.139 262 R CA 2.191 58.420 56.100 0.215 0.000 0.952 262 R CB -0.776 29.640 30.300 0.193 0.000 0.854 262 R HN 0.608 nan 8.270 nan 0.000 0.436 263 S N -0.031 115.732 115.700 0.105 0.000 2.370 263 S HA -0.111 4.359 4.470 0.000 0.000 0.226 263 S C 1.963 176.629 174.600 0.110 0.000 1.033 263 S CA 0.980 59.234 58.200 0.090 0.000 1.011 263 S CB -0.136 63.105 63.200 0.069 0.000 0.852 263 S HN 0.352 nan 8.310 nan 0.000 0.457 264 R N 0.466 121.030 120.500 0.107 0.000 2.092 264 R HA 0.032 4.372 4.340 0.000 0.000 0.231 264 R C 2.248 178.651 176.300 0.172 0.000 1.119 264 R CA 0.919 57.088 56.100 0.116 0.000 0.970 264 R CB -1.367 28.974 30.300 0.069 0.000 0.864 264 R HN 0.446 nan 8.270 nan 0.000 0.440 265 L N 0.703 122.033 121.223 0.178 0.000 2.072 265 L HA -0.069 4.271 4.340 0.000 0.000 0.205 265 L C 2.212 179.221 176.870 0.233 0.000 1.079 265 L CA 1.233 56.221 54.840 0.247 0.000 0.752 265 L CB -0.382 41.812 42.059 0.226 0.000 0.906 265 L HN -0.168 nan 8.230 nan 0.000 0.436 266 V N 0.927 120.942 119.914 0.169 0.000 2.287 266 V HA -0.346 3.774 4.120 0.000 0.000 0.248 266 V C 2.254 178.418 176.094 0.116 0.000 1.053 266 V CA 2.128 64.490 62.300 0.104 0.000 1.027 266 V CB -1.077 30.787 31.823 0.068 0.000 0.646 266 V HN 0.712 nan 8.190 nan 0.000 0.447 267 D N -0.659 119.849 120.400 0.179 0.000 2.178 267 D HA -0.230 4.410 4.640 0.000 0.000 0.202 267 D C 1.908 178.411 176.300 0.340 0.000 0.974 267 D CA 0.992 55.145 54.000 0.256 0.000 0.841 267 D CB -0.548 40.428 40.800 0.293 0.000 0.953 267 D HN 0.426 nan 8.370 nan 0.000 0.478 268 F N 1.255 121.311 119.950 0.177 0.000 2.146 268 F HA -0.073 4.454 4.527 0.000 0.000 0.298 268 F C 2.161 178.111 175.800 0.251 0.000 1.096 268 F CA 1.400 59.519 58.000 0.198 0.000 1.275 268 F CB -0.373 38.720 39.000 0.156 0.000 1.008 268 F HN -0.118 nan 8.300 nan 0.000 0.480 269 Q N -0.588 119.203 119.800 -0.015 0.000 2.170 269 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 269 Q C 2.059 178.010 176.000 -0.082 0.000 0.976 269 Q CA 2.025 57.707 55.803 -0.202 0.000 0.858 269 Q CB -0.377 28.194 28.738 -0.277 0.000 0.907 269 Q HN 0.386 nan 8.270 nan 0.000 0.433 270 T N -0.559 113.942 114.554 -0.088 0.000 2.812 270 T HA -0.100 4.250 4.350 0.000 0.000 0.264 270 T C 1.106 175.654 174.700 -0.254 0.000 1.042 270 T CA 1.379 63.353 62.100 -0.210 0.000 1.140 270 T CB -0.118 68.555 68.868 -0.325 0.000 0.870 270 T HN 0.403 nan 8.240 nan 0.000 0.445 271 H N -1.143 117.937 119.070 0.017 0.000 2.553 271 H HA 0.263 4.819 4.556 0.000 0.000 0.276 271 H C 1.617 176.922 175.328 -0.038 0.000 0.979 271 H CA 0.368 56.422 56.048 0.010 0.000 1.268 271 H CB 0.138 29.921 29.762 0.035 0.000 1.450 271 H HN 0.290 nan 8.280 nan 0.000 0.527 272 c N 0.689 119.271 118.600 -0.030 0.000 2.780 272 c HA 0.123 4.693 4.570 0.000 0.000 0.287 272 c C 0.547 174.476 174.090 -0.268 0.000 1.288 272 c CA -0.438 55.746 56.329 -0.240 0.000 1.713 272 c CB -2.010 40.147 42.510 -0.587 0.000 1.955 272 c HN 0.491 nan 8.230 nan 0.000 0.613 273 H N 3.038 122.065 119.070 -0.073 0.000 2.767 273 H HA 0.256 4.813 4.556 0.000 0.000 0.316 273 H C -2.381 172.902 175.328 -0.075 0.000 1.059 273 H CA -1.435 54.632 56.048 0.031 0.000 1.461 273 H CB 0.799 30.626 29.762 0.107 0.000 1.475 273 H HN 0.138 nan 8.280 nan 0.000 0.531 274 P HA -0.041 nan 4.420 nan 0.000 0.276 274 P C 0.237 177.262 177.300 -0.458 0.000 1.235 274 P CA -0.269 62.578 63.100 -0.423 0.000 0.772 274 P CB 0.915 32.417 31.700 -0.331 0.000 0.871 275 M N 1.386 120.857 119.600 -0.216 0.000 2.506 275 M HA 0.057 4.537 4.480 0.000 0.000 0.260 275 M C 0.314 176.563 176.300 -0.085 0.000 1.104 275 M CA 1.114 56.350 55.300 -0.108 0.000 1.112 275 M CB -1.074 31.500 32.600 -0.043 0.000 1.401 275 M HN 0.472 nan 8.290 nan 0.000 0.473 276 D N -2.338 118.000 120.400 -0.103 0.000 2.643 276 D HA 0.181 4.821 4.640 0.000 0.000 0.283 276 D C 0.448 176.702 176.300 -0.078 0.000 1.242 276 D CA -0.722 53.236 54.000 -0.070 0.000 0.863 276 D CB 0.705 41.477 40.800 -0.047 0.000 1.382 276 D HN -0.198 nan 8.370 nan 0.000 0.444 277 I N 0.045 120.584 120.570 -0.052 0.000 2.530 277 I HA -0.095 4.075 4.170 0.000 0.000 0.257 277 I C 1.233 177.324 176.117 -0.043 0.000 1.179 277 I CA 0.973 62.249 61.300 -0.041 0.000 1.440 277 I CB -0.589 37.398 38.000 -0.022 0.000 1.087 277 I HN 0.459 nan 8.210 nan 0.000 0.440 278 L N 0.438 121.632 121.223 -0.048 0.000 2.313 278 L HA 0.235 4.576 4.340 0.000 0.000 0.214 278 L C 1.837 178.670 176.870 -0.062 0.000 1.119 278 L CA 1.250 56.062 54.840 -0.046 0.000 0.809 278 L CB -1.594 40.441 42.059 -0.040 0.000 0.933 278 L HN 0.477 nan 8.230 nan 0.000 0.449 279 G N -0.925 107.826 108.800 -0.082 0.000 2.138 279 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 279 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 279 G C 0.446 175.286 174.900 -0.100 0.000 0.998 279 G CA 0.215 45.252 45.100 -0.105 0.000 0.668 279 G HN 0.256 nan 8.290 nan 0.000 0.516 280 T N 1.045 115.549 114.554 -0.084 0.000 2.902 280 T HA 0.356 4.706 4.350 0.000 0.000 0.301 280 T C 1.117 175.764 174.700 -0.088 0.000 1.012 280 T CA 0.496 62.553 62.100 -0.072 0.000 1.151 280 T CB 0.750 69.585 68.868 -0.054 0.000 0.946 280 T HN 0.443 nan 8.240 nan 0.000 0.542 281 c N 2.742 121.300 118.600 -0.071 0.000 2.534 281 c HA 0.489 5.059 4.570 0.000 0.000 0.385 281 c C 2.229 176.301 174.090 -0.029 0.000 1.264 281 c CA -0.494 55.796 56.329 -0.065 0.000 2.342 281 c CB 0.259 42.744 42.510 -0.041 0.000 2.564 281 c HN 1.084 nan 8.230 nan 0.000 0.603 282 A N 1.588 124.404 122.820 -0.007 0.000 2.019 282 A HA -0.077 4.243 4.320 0.000 0.000 0.219 282 A C 1.851 179.447 177.584 0.020 0.000 1.164 282 A CA 2.434 54.485 52.037 0.023 0.000 0.644 282 A CB -0.575 18.466 19.000 0.069 0.000 0.805 282 A HN 0.999 nan 8.150 nan 0.000 0.449 283 T N -4.041 110.541 114.554 0.047 0.000 3.571 283 T HA 0.451 4.801 4.350 0.000 0.000 0.217 283 T C 0.375 175.107 174.700 0.053 0.000 0.925 283 T CA 0.214 62.360 62.100 0.077 0.000 1.376 283 T CB 0.329 69.319 68.868 0.203 0.000 1.375 283 T HN 0.281 nan 8.240 nan 0.000 0.404 284 E N -0.347 119.889 120.200 0.061 0.000 2.390 284 E HA 0.309 4.659 4.350 0.000 0.000 0.280 284 E C 0.324 176.928 176.600 0.007 0.000 0.992 284 E CA -0.536 55.874 56.400 0.017 0.000 0.790 284 E CB 2.272 31.977 29.700 0.008 0.000 1.248 284 E HN 0.348 nan 8.360 nan 0.000 0.447 285 Q N 0.001 119.790 119.800 -0.019 0.000 2.135 285 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 285 Q C 1.896 177.882 176.000 -0.023 0.000 0.981 285 Q CA 2.082 57.867 55.803 -0.029 0.000 0.856 285 Q CB -0.089 28.621 28.738 -0.047 0.000 0.902 285 Q HN 0.547 nan 8.270 nan 0.000 0.425 286 S N 0.675 116.356 115.700 -0.031 0.000 2.383 286 S HA -0.109 4.361 4.470 0.000 0.000 0.227 286 S C 1.828 176.406 174.600 -0.036 0.000 1.026 286 S CA 0.632 58.812 58.200 -0.033 0.000 0.981 286 S CB -0.216 62.958 63.200 -0.045 0.000 0.818 286 S HN 0.285 nan 8.310 nan 0.000 0.472 287 R N 0.211 120.679 120.500 -0.054 0.000 2.092 287 R HA -0.006 4.334 4.340 0.000 0.000 0.231 287 R C 2.788 179.019 176.300 -0.114 0.000 1.119 287 R CA 1.226 57.229 56.100 -0.161 0.000 0.970 287 R CB -1.083 29.110 30.300 -0.179 0.000 0.864 287 R HN 0.607 nan 8.270 nan 0.000 0.440 288 c N 1.055 119.671 118.600 0.026 0.000 2.429 288 c HA -0.033 4.537 4.570 0.000 0.000 0.277 288 c C 2.519 176.688 174.090 0.131 0.000 1.262 288 c CA 0.611 56.999 56.329 0.098 0.000 1.733 288 c CB -0.970 41.565 42.510 0.041 0.000 2.010 288 c HN 0.439 nan 8.230 nan 0.000 0.483 289 L N 0.591 121.859 121.223 0.075 0.000 2.083 289 L HA -0.112 4.228 4.340 0.000 0.000 0.209 289 L C 3.033 179.990 176.870 0.146 0.000 1.083 289 L CA 1.936 56.845 54.840 0.115 0.000 0.752 289 L CB -0.854 41.246 42.059 0.069 0.000 0.899 289 L HN 0.442 nan 8.230 nan 0.000 0.433 290 R N 0.506 121.052 120.500 0.076 0.000 2.092 290 R HA -0.145 4.195 4.340 0.000 0.000 0.231 290 R C 2.234 178.574 176.300 0.066 0.000 1.119 290 R CA 1.365 57.498 56.100 0.055 0.000 0.970 290 R CB -0.137 30.161 30.300 -0.003 0.000 0.864 290 R HN 0.304 nan 8.270 nan 0.000 0.440 291 A N 0.101 122.981 122.820 0.101 0.000 1.929 291 A HA -0.173 4.147 4.320 0.000 0.000 0.216 291 A C 1.951 179.682 177.584 0.245 0.000 1.176 291 A CA 0.977 53.128 52.037 0.190 0.000 0.628 291 A CB -0.780 18.395 19.000 0.292 0.000 0.816 291 A HN 0.581 nan 8.150 nan 0.000 0.444 292 Y N 0.908 121.316 120.300 0.179 0.000 2.097 292 Y HA -0.199 4.352 4.550 0.000 0.000 0.282 292 Y C 1.929 177.736 175.900 -0.155 0.000 1.152 292 Y CA 2.063 60.157 58.100 -0.009 0.000 1.136 292 Y CB -0.338 38.150 38.460 0.047 0.000 0.975 292 Y HN 0.210 nan 8.280 nan 0.000 0.498 293 L N -0.523 120.619 121.223 -0.135 0.000 2.201 293 L HA -0.122 4.218 4.340 0.000 0.000 0.212 293 L C 2.572 179.168 176.870 -0.457 0.000 1.105 293 L CA 1.012 55.581 54.840 -0.451 0.000 0.775 293 L CB -1.237 40.640 42.059 -0.303 0.000 0.913 293 L HN 0.411 nan 8.230 nan 0.000 0.440 294 G N 0.025 108.717 108.800 -0.180 0.000 2.586 294 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 294 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 294 G C 1.507 176.336 174.900 -0.118 0.000 1.128 294 G CA 0.281 45.332 45.100 -0.081 0.000 0.774 294 G HN 0.304 nan 8.290 nan 0.000 0.543 295 L N 0.013 121.088 121.223 -0.247 0.000 2.567 295 L HA 0.356 4.696 4.340 0.000 0.000 0.225 295 L C 0.691 177.400 176.870 -0.268 0.000 1.119 295 L CA -0.256 54.444 54.840 -0.232 0.000 0.871 295 L CB 0.196 42.087 42.059 -0.281 0.000 1.036 295 L HN 0.091 nan 8.230 nan 0.000 0.459 296 I N 0.520 120.877 120.570 -0.356 0.000 2.452 296 I HA 0.139 4.309 4.170 0.000 0.000 0.287 296 I C 1.282 177.336 176.117 -0.104 0.000 1.079 296 I CA 0.572 61.688 61.300 -0.307 0.000 1.387 296 I CB 0.598 38.286 38.000 -0.520 0.000 1.404 296 I HN 0.283 nan 8.210 nan 0.000 0.522 297 G N 3.581 112.333 108.800 -0.079 0.000 2.195 297 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 297 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 297 G C 0.322 175.208 174.900 -0.024 0.000 0.990 297 G CA 0.144 45.232 45.100 -0.020 0.000 0.639 297 G HN 0.705 nan 8.290 nan 0.000 0.514 298 T N -2.201 112.319 114.554 -0.057 0.000 2.849 298 T HA 0.755 5.105 4.350 0.000 0.000 0.276 298 T C 1.796 176.455 174.700 -0.068 0.000 0.971 298 T CA 0.563 62.634 62.100 -0.047 0.000 0.949 298 T CB 1.492 70.330 68.868 -0.050 0.000 1.093 298 T HN 1.358 nan 8.240 nan 0.000 0.545 299 A N 0.409 123.193 122.820 -0.061 0.000 2.019 299 A HA 0.080 4.400 4.320 0.000 0.000 0.219 299 A C 1.755 179.260 177.584 -0.131 0.000 1.164 299 A CA 0.927 52.915 52.037 -0.081 0.000 0.644 299 A CB -0.738 18.218 19.000 -0.072 0.000 0.805 299 A HN 0.737 nan 8.150 nan 0.000 0.449 300 M N 1.500 121.010 119.600 -0.149 0.000 3.443 300 M HA 0.142 4.622 4.480 0.000 0.000 0.228 300 M C -0.448 175.678 176.300 -0.290 0.000 1.227 300 M CA 0.218 55.382 55.300 -0.228 0.000 1.321 300 M CB -0.886 31.608 32.600 -0.176 0.000 1.134 300 M HN 0.028 nan 8.290 nan 0.000 0.567 301 T N 4.683 119.085 114.554 -0.253 0.000 2.779 301 T HA 0.287 4.638 4.350 0.000 0.000 0.296 301 T C -2.083 172.418 174.700 -0.332 0.000 0.938 301 T CA -0.676 61.260 62.100 -0.274 0.000 1.119 301 T CB 0.629 69.384 68.868 -0.189 0.000 0.891 301 T HN 0.303 nan 8.240 nan 0.000 0.526 302 P HA 0.477 nan 4.420 nan 0.000 0.282 302 P C -0.572 176.581 177.300 -0.245 0.000 1.259 302 P CA -0.706 62.188 63.100 -0.345 0.000 0.826 302 P CB 1.022 32.519 31.700 -0.338 0.000 1.064 303 N N -0.346 118.263 118.700 -0.152 0.000 2.961 303 N HA 0.350 5.090 4.740 0.000 0.000 0.245 303 N C -1.420 174.005 175.510 -0.142 0.000 1.404 303 N CA -0.641 52.329 53.050 -0.132 0.000 0.880 303 N CB 0.452 38.916 38.487 -0.038 0.000 1.461 303 N HN 0.075 nan 8.380 nan 0.000 0.510 304 F N 0.514 120.508 119.950 0.073 0.000 2.563 304 F HA 0.069 4.596 4.527 -0.000 0.000 0.363 304 F C 1.957 177.779 175.800 0.037 0.000 1.123 304 F CA 0.057 58.092 58.000 0.058 0.000 1.307 304 F CB 0.559 39.590 39.000 0.051 0.000 1.115 304 F HN 0.349 nan 8.300 nan 0.000 0.592 305 V N -1.371 118.666 119.914 0.204 0.000 3.565 305 V HA 0.204 4.324 4.120 0.000 0.000 0.260 305 V C 0.407 176.566 176.094 0.109 0.000 1.231 305 V CA 0.602 62.972 62.300 0.117 0.000 1.100 305 V CB 0.201 32.072 31.823 0.080 0.000 0.807 305 V HN 0.585 nan 8.190 nan 0.000 0.454 306 S N 1.391 117.171 115.700 0.134 0.000 2.599 306 S HA 0.500 4.970 4.470 0.000 0.000 0.287 306 S C 0.353 174.988 174.600 0.058 0.000 1.105 306 S CA -0.045 58.204 58.200 0.082 0.000 0.899 306 S CB 1.785 65.026 63.200 0.069 0.000 1.100 306 S HN 0.597 nan 8.310 nan 0.000 0.482 307 N N 1.545 120.261 118.700 0.027 0.000 2.336 307 N HA 0.004 4.744 4.740 0.000 0.000 0.189 307 N C 0.861 176.364 175.510 -0.012 0.000 1.113 307 N CA 0.809 53.857 53.050 -0.002 0.000 0.858 307 N CB 0.066 38.552 38.487 -0.002 0.000 0.970 307 N HN 0.465 nan 8.380 nan 0.000 0.471 308 V N -3.907 116.009 119.914 0.003 0.000 3.432 308 V HA 0.443 4.563 4.120 0.000 0.000 0.298 308 V C -0.297 175.801 176.094 0.006 0.000 1.464 308 V CA -0.228 62.072 62.300 0.000 0.000 1.046 308 V CB -1.284 30.543 31.823 0.006 0.000 0.887 308 V HN 0.346 nan 8.190 nan 0.000 0.441 309 N N -0.813 117.898 118.700 0.018 0.000 3.243 309 N HA 0.375 5.115 4.740 0.000 0.000 0.280 309 N C 0.128 175.675 175.510 0.062 0.000 1.545 309 N CA 0.217 53.286 53.050 0.030 0.000 0.854 309 N CB 0.845 39.355 38.487 0.038 0.000 1.612 309 N HN 0.017 nan 8.380 nan 0.000 0.577 310 T N -3.309 111.302 114.554 0.095 0.000 3.134 310 T HA 0.322 4.672 4.350 0.000 0.000 0.260 310 T C -0.187 174.693 174.700 0.300 0.000 1.027 310 T CA -0.399 61.828 62.100 0.212 0.000 0.913 310 T CB -0.724 68.237 68.868 0.155 0.000 1.046 310 T HN 0.402 nan 8.240 nan 0.000 0.553 311 S N 2.234 118.044 115.700 0.184 0.000 2.560 311 S HA 0.439 4.909 4.470 0.000 0.000 0.284 311 S C 0.453 175.121 174.600 0.113 0.000 1.327 311 S CA -0.631 57.636 58.200 0.111 0.000 1.055 311 S CB 0.864 64.111 63.200 0.078 0.000 0.868 311 S HN 0.645 nan 8.310 nan 0.000 0.506 312 V N -0.867 119.054 119.914 0.011 0.000 3.074 312 V HA 1.076 5.196 4.120 0.000 0.000 0.314 312 V C -0.318 175.806 176.094 0.049 0.000 1.117 312 V CA -0.959 61.309 62.300 -0.054 0.000 1.014 312 V CB 1.387 33.099 31.823 -0.185 0.000 1.057 312 V HN 1.122 nan 8.190 nan 0.000 0.438 313 A N 2.105 124.945 122.820 0.032 0.000 2.608 313 A HA 0.755 5.076 4.320 0.000 0.000 0.292 313 A C -1.104 176.404 177.584 -0.126 0.000 1.066 313 A CA -0.840 51.211 52.037 0.023 0.000 0.676 313 A CB 1.153 20.164 19.000 0.019 0.000 1.277 313 A HN 1.065 nan 8.150 nan 0.000 0.413 314 L N 1.040 122.098 121.223 -0.276 0.000 2.466 314 L HA 0.384 4.724 4.340 0.000 0.000 0.257 314 L C 1.163 177.910 176.870 -0.205 0.000 1.189 314 L CA -0.035 54.567 54.840 -0.398 0.000 0.813 314 L CB 1.301 43.028 42.059 -0.553 0.000 1.118 314 L HN 0.872 nan 8.230 nan 0.000 0.471 315 S N 0.776 116.366 115.700 -0.184 0.000 3.489 315 S HA 0.422 4.892 4.470 0.000 0.000 0.227 315 S C -0.377 174.162 174.600 -0.101 0.000 1.360 315 S CA -0.879 57.253 58.200 -0.113 0.000 0.934 315 S CB -0.416 62.726 63.200 -0.096 0.000 1.410 315 S HN 0.679 nan 8.310 nan 0.000 0.483 316 c N -0.371 118.176 118.600 -0.088 0.000 3.318 316 c HA 0.937 5.507 4.570 0.000 0.000 0.322 316 c C -0.390 173.674 174.090 -0.043 0.000 1.398 316 c CA -0.491 55.795 56.329 -0.071 0.000 1.339 316 c CB 1.006 43.460 42.510 -0.093 0.000 1.668 316 c HN 0.624 nan 8.230 nan 0.000 0.462 317 T N -1.291 113.245 114.554 -0.030 0.000 2.906 317 T HA 0.541 4.891 4.350 0.000 0.000 0.295 317 T C 0.031 174.726 174.700 -0.007 0.000 1.075 317 T CA -0.281 61.812 62.100 -0.013 0.000 1.005 317 T CB 1.465 70.327 68.868 -0.010 0.000 1.136 317 T HN 0.931 nan 8.240 nan 0.000 0.498 318 c N 1.918 120.520 118.600 0.004 0.000 2.906 318 c HA 0.428 4.998 4.570 0.000 0.000 0.274 318 c C 1.200 175.294 174.090 0.006 0.000 1.257 318 c CA -0.437 55.896 56.329 0.008 0.000 1.695 318 c CB -1.239 41.282 42.510 0.018 0.000 1.958 318 c HN 0.714 nan 8.230 nan 0.000 0.619 319 R N 0.954 121.456 120.500 0.004 0.000 2.538 319 R HA 0.317 4.657 4.340 0.000 0.000 0.282 319 R C 1.231 177.531 176.300 0.001 0.000 1.009 319 R CA 1.468 57.570 56.100 0.003 0.000 1.063 319 R CB 0.021 30.322 30.300 0.002 0.000 0.945 319 R HN 0.570 nan 8.270 nan 0.000 0.414 320 G N 2.515 111.316 108.800 0.002 0.000 2.160 320 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 320 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 320 G C 0.564 175.466 174.900 0.002 0.000 1.008 320 G CA 0.558 45.658 45.100 0.001 0.000 0.724 320 G HN 0.639 nan 8.290 nan 0.000 0.514 321 S N -0.100 115.603 115.700 0.004 0.000 2.522 321 S HA 0.354 4.824 4.470 0.000 0.000 0.227 321 S C 2.303 176.908 174.600 0.008 0.000 0.986 321 S CA 1.199 59.403 58.200 0.006 0.000 0.929 321 S CB -0.195 63.011 63.200 0.010 0.000 0.769 321 S HN 2.240 nan 8.310 nan 0.000 0.529 322 G N 2.702 111.506 108.800 0.007 0.000 2.596 322 G HA2 -0.391 3.569 3.960 0.000 0.000 0.295 322 G HA3 -0.391 3.569 3.960 0.000 0.000 0.295 322 G C 0.405 175.309 174.900 0.008 0.000 1.240 322 G CA 0.398 45.502 45.100 0.007 0.000 0.985 322 G HN 0.473 nan 8.290 nan 0.000 0.555 323 N N 0.403 119.108 118.700 0.008 0.000 2.635 323 N HA 0.068 4.808 4.740 0.000 0.000 0.191 323 N C 1.411 176.928 175.510 0.011 0.000 1.155 323 N CA 0.242 53.297 53.050 0.009 0.000 0.927 323 N CB -0.079 38.413 38.487 0.008 0.000 0.976 323 N HN 0.367 nan 8.380 nan 0.000 0.448 324 L N -0.018 121.213 121.223 0.013 0.000 3.014 324 L HA 0.096 4.436 4.340 0.000 0.000 0.263 324 L C 1.754 178.635 176.870 0.018 0.000 1.207 324 L CA -0.042 54.807 54.840 0.016 0.000 1.017 324 L CB 0.386 42.455 42.059 0.017 0.000 1.360 324 L HN 0.027 nan 8.230 nan 0.000 0.560 325 Q N 1.385 121.194 119.800 0.015 0.000 2.096 325 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 325 Q C 1.734 177.747 176.000 0.022 0.000 0.993 325 Q CA 2.322 58.135 55.803 0.017 0.000 0.862 325 Q CB 0.106 28.852 28.738 0.013 0.000 0.915 325 Q HN 0.497 nan 8.270 nan 0.000 0.416 326 E N -0.301 119.912 120.200 0.022 0.000 2.106 326 E HA -0.198 4.152 4.350 0.000 0.000 0.192 326 E C 1.968 178.589 176.600 0.035 0.000 0.984 326 E CA 1.019 57.435 56.400 0.026 0.000 0.806 326 E CB -0.158 29.556 29.700 0.022 0.000 0.750 326 E HN 0.509 nan 8.360 nan 0.000 0.458 327 E N 0.350 120.570 120.200 0.033 0.000 2.110 327 E HA -0.214 4.136 4.350 0.000 0.000 0.193 327 E C 2.082 178.710 176.600 0.047 0.000 0.988 327 E CA 0.937 57.360 56.400 0.039 0.000 0.804 327 E CB -0.062 29.659 29.700 0.035 0.000 0.745 327 E HN 0.250 nan 8.360 nan 0.000 0.458 328 c N 0.847 119.470 118.600 0.039 0.000 2.446 328 c HA -0.062 4.508 4.570 0.000 0.000 0.277 328 c C 2.374 176.500 174.090 0.060 0.000 1.275 328 c CA 1.078 57.432 56.329 0.040 0.000 1.727 328 c CB -0.784 41.742 42.510 0.026 0.000 2.010 328 c HN 0.473 nan 8.230 nan 0.000 0.486 329 E N -0.135 120.099 120.200 0.057 0.000 2.106 329 E HA -0.240 4.110 4.350 0.000 0.000 0.192 329 E C 1.992 178.653 176.600 0.101 0.000 0.984 329 E CA 1.527 57.968 56.400 0.068 0.000 0.806 329 E CB -0.301 29.427 29.700 0.046 0.000 0.750 329 E HN 0.675 nan 8.360 nan 0.000 0.458 330 M N 1.023 120.681 119.600 0.097 0.000 2.080 330 M HA -0.181 4.300 4.480 0.000 0.000 0.260 330 M C 2.051 178.466 176.300 0.191 0.000 1.068 330 M CA 1.386 56.763 55.300 0.129 0.000 1.109 330 M CB -0.299 32.357 32.600 0.093 0.000 1.342 330 M HN 0.181 nan 8.290 nan 0.000 0.405 331 L N 0.228 121.550 121.223 0.165 0.000 2.005 331 L HA -0.128 4.212 4.340 0.000 0.000 0.207 331 L C 2.356 179.437 176.870 0.353 0.000 1.072 331 L CA 2.095 57.070 54.840 0.226 0.000 0.744 331 L CB -1.269 40.871 42.059 0.135 0.000 0.895 331 L HN 0.488 nan 8.230 nan 0.000 0.433 332 E N -0.100 120.244 120.200 0.240 0.000 2.070 332 E HA -0.220 4.130 4.350 0.000 0.000 0.197 332 E C 2.040 178.840 176.600 0.333 0.000 1.004 332 E CA 1.520 58.063 56.400 0.238 0.000 0.805 332 E CB -0.605 29.170 29.700 0.125 0.000 0.744 332 E HN 0.630 nan 8.360 nan 0.000 0.451 333 G N 0.062 109.023 108.800 0.268 0.000 2.450 333 G HA2 -0.281 3.680 3.960 0.000 0.000 0.220 333 G HA3 -0.281 3.680 3.960 0.000 0.000 0.220 333 G C 1.487 176.559 174.900 0.286 0.000 1.130 333 G CA 0.578 45.825 45.100 0.245 0.000 0.760 333 G HN 0.318 nan 8.290 nan 0.000 0.557 334 F N 0.124 120.195 119.950 0.201 0.000 2.307 334 F HA 0.051 4.578 4.527 -0.000 0.000 0.301 334 F C 1.834 177.677 175.800 0.072 0.000 1.076 334 F CA 1.096 59.157 58.000 0.102 0.000 1.383 334 F CB 0.068 39.110 39.000 0.071 0.000 1.055 334 F HN 0.158 nan 8.300 nan 0.000 0.526 335 F N -1.484 118.658 119.950 0.321 0.000 2.453 335 F HA 0.022 4.550 4.527 0.000 0.000 0.284 335 F C 2.651 178.515 175.800 0.106 0.000 1.065 335 F CA 0.855 59.003 58.000 0.247 0.000 1.411 335 F CB -0.948 38.168 39.000 0.193 0.000 1.131 335 F HN -0.113 nan 8.300 nan 0.000 0.582 336 S N -1.554 114.336 115.700 0.316 0.000 2.446 336 S HA -0.084 4.386 4.470 0.000 0.000 0.225 336 S C 0.472 175.163 174.600 0.151 0.000 1.016 336 S CA 0.876 59.193 58.200 0.195 0.000 0.943 336 S CB -0.539 62.767 63.200 0.177 0.000 0.786 336 S HN 0.510 nan 8.310 nan 0.000 0.508 337 H N 0.403 119.498 119.070 0.041 0.000 2.596 337 H HA 0.480 5.036 4.556 0.000 0.000 0.240 337 H C -1.152 174.140 175.328 -0.060 0.000 1.406 337 H CA -0.423 55.623 56.048 -0.004 0.000 1.504 337 H CB -0.105 29.666 29.762 0.016 0.000 1.688 337 H HN 0.441 nan 8.280 nan 0.000 0.546 338 N N 4.294 122.943 118.700 -0.085 0.000 2.549 338 N HA 0.181 4.921 4.740 0.000 0.000 0.281 338 N C -2.144 173.237 175.510 -0.215 0.000 1.084 338 N CA -2.139 50.790 53.050 -0.202 0.000 0.862 338 N CB 1.768 40.017 38.487 -0.396 0.000 1.333 338 N HN 0.219 nan 8.380 nan 0.000 0.523 339 P HA -0.120 nan 4.420 nan 0.000 0.220 339 P C 1.598 178.797 177.300 -0.169 0.000 1.148 339 P CA 0.634 63.638 63.100 -0.159 0.000 0.803 339 P CB 0.153 31.787 31.700 -0.112 0.000 0.782 340 c N -0.133 118.342 118.600 -0.208 0.000 2.453 340 c HA -0.084 4.486 4.570 0.000 0.000 0.277 340 c C 2.689 176.667 174.090 -0.187 0.000 1.262 340 c CA 0.636 56.849 56.329 -0.193 0.000 1.718 340 c CB -2.018 40.355 42.510 -0.230 0.000 2.031 340 c HN 0.127 nan 8.230 nan 0.000 0.480 341 L N 1.444 122.524 121.223 -0.239 0.000 2.056 341 L HA -0.017 4.323 4.340 0.000 0.000 0.207 341 L C 2.616 179.363 176.870 -0.205 0.000 1.078 341 L CA 2.799 57.503 54.840 -0.227 0.000 0.749 341 L CB -1.235 40.673 42.059 -0.251 0.000 0.901 341 L HN 0.410 nan 8.230 nan 0.000 0.433 342 T N -0.476 113.966 114.554 -0.187 0.000 2.746 342 T HA -0.142 4.208 4.350 0.000 0.000 0.267 342 T C 1.744 176.376 174.700 -0.113 0.000 1.039 342 T CA 1.539 63.550 62.100 -0.149 0.000 1.142 342 T CB -0.197 68.577 68.868 -0.156 0.000 0.866 342 T HN 0.331 nan 8.240 nan 0.000 0.444 343 E N 1.075 121.209 120.200 -0.111 0.000 2.107 343 E HA 0.057 4.407 4.350 0.000 0.000 0.191 343 E C 2.533 179.087 176.600 -0.076 0.000 0.982 343 E CA 1.018 57.367 56.400 -0.084 0.000 0.809 343 E CB -0.610 29.041 29.700 -0.081 0.000 0.756 343 E HN 0.495 nan 8.360 nan 0.000 0.459 344 A N 1.222 123.988 122.820 -0.091 0.000 1.877 344 A HA -0.158 4.162 4.320 0.000 0.000 0.216 344 A C 2.368 179.909 177.584 -0.071 0.000 1.186 344 A CA 1.252 53.242 52.037 -0.079 0.000 0.620 344 A CB -0.699 18.251 19.000 -0.083 0.000 0.822 344 A HN 0.186 nan 8.150 nan 0.000 0.443 345 I N -0.313 120.203 120.570 -0.089 0.000 2.179 345 I HA -0.295 3.875 4.170 0.000 0.000 0.242 345 I C 3.024 179.130 176.117 -0.019 0.000 1.088 345 I CA 1.104 62.371 61.300 -0.054 0.000 1.357 345 I CB -0.425 37.528 38.000 -0.079 0.000 1.051 345 I HN 0.372 nan 8.210 nan 0.000 0.409 346 A N 0.798 123.601 122.820 -0.027 0.000 1.883 346 A HA -0.233 4.087 4.320 0.000 0.000 0.217 346 A C 2.533 180.109 177.584 -0.013 0.000 1.186 346 A CA 2.135 54.164 52.037 -0.013 0.000 0.624 346 A CB -0.925 18.061 19.000 -0.024 0.000 0.822 346 A HN 0.462 nan 8.150 nan 0.000 0.444 347 A N -0.534 122.270 122.820 -0.026 0.000 1.902 347 A HA -0.143 4.177 4.320 0.000 0.000 0.217 347 A C 2.083 179.655 177.584 -0.019 0.000 1.181 347 A CA 2.359 54.385 52.037 -0.019 0.000 0.623 347 A CB -0.383 18.595 19.000 -0.035 0.000 0.818 347 A HN 0.426 nan 8.150 nan 0.000 0.443 348 K N -0.187 120.178 120.400 -0.059 0.000 2.057 348 K HA 0.015 4.335 4.320 0.000 0.000 0.206 348 K C 1.934 178.389 176.600 -0.243 0.000 1.050 348 K CA 1.785 57.986 56.287 -0.144 0.000 0.935 348 K CB -0.474 31.951 32.500 -0.124 0.000 0.715 348 K HN 0.509 nan 8.250 nan 0.000 0.439 349 M N -0.078 119.471 119.600 -0.085 0.000 2.108 349 M HA -0.177 4.303 4.480 0.000 0.000 0.261 349 M C 2.162 178.476 176.300 0.023 0.000 1.066 349 M CA 1.747 57.041 55.300 -0.009 0.000 1.107 349 M CB -0.282 32.341 32.600 0.037 0.000 1.356 349 M HN 0.077 nan 8.290 nan 0.000 0.406 350 R N -0.408 120.111 120.500 0.031 0.000 2.091 350 R HA -0.188 4.152 4.340 0.000 0.000 0.238 350 R C 2.101 178.461 176.300 0.099 0.000 1.136 350 R CA 1.820 57.957 56.100 0.062 0.000 0.959 350 R CB -0.676 29.658 30.300 0.057 0.000 0.856 350 R HN 0.308 nan 8.270 nan 0.000 0.437 351 F N 1.164 121.080 119.950 -0.057 0.000 2.102 351 F HA -0.211 4.316 4.527 0.000 0.000 0.298 351 F C 1.893 177.757 175.800 0.107 0.000 1.105 351 F CA 1.714 59.698 58.000 -0.027 0.000 1.239 351 F CB -0.553 38.374 39.000 -0.121 0.000 0.991 351 F HN 0.081 nan 8.300 nan 0.000 0.474 352 H N -0.838 118.140 119.070 -0.153 0.000 2.352 352 H HA -0.158 4.398 4.556 0.000 0.000 0.299 352 H C 2.440 177.859 175.328 0.153 0.000 1.097 352 H CA 1.255 57.235 56.048 -0.114 0.000 1.311 352 H CB -0.314 29.278 29.762 -0.282 0.000 1.377 352 H HN 0.247 nan 8.280 nan 0.000 0.504 353 S N 0.595 116.426 115.700 0.218 0.000 2.383 353 S HA -0.205 4.265 4.470 0.000 0.000 0.229 353 S C 1.993 176.675 174.600 0.137 0.000 1.030 353 S CA 1.353 59.663 58.200 0.182 0.000 1.002 353 S CB -0.163 63.103 63.200 0.110 0.000 0.829 353 S HN 0.488 nan 8.310 nan 0.000 0.467 354 Q N 0.084 119.920 119.800 0.061 0.000 2.137 354 Q HA 0.095 4.435 4.340 0.000 0.000 0.198 354 Q C 2.172 178.160 176.000 -0.021 0.000 0.960 354 Q CA 0.588 56.410 55.803 0.032 0.000 0.847 354 Q CB -0.262 28.510 28.738 0.057 0.000 0.915 354 Q HN 0.321 nan 8.270 nan 0.000 0.448 355 L N -0.364 120.772 121.223 -0.145 0.000 2.079 355 L HA -0.130 4.210 4.340 0.000 0.000 0.210 355 L C 1.360 178.094 176.870 -0.226 0.000 1.081 355 L CA 1.764 56.466 54.840 -0.230 0.000 0.752 355 L CB -0.202 41.621 42.059 -0.393 0.000 0.896 355 L HN 0.135 nan 8.230 nan 0.000 0.433 356 F N -1.022 118.892 119.950 -0.060 0.000 2.765 356 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 356 F C 1.730 177.506 175.800 -0.041 0.000 1.111 356 F CA 0.189 58.145 58.000 -0.073 0.000 1.359 356 F CB -0.237 38.702 39.000 -0.101 0.000 1.097 356 F HN 0.127 nan 8.300 nan 0.000 0.577 357 S N 0.000 115.764 115.700 0.107 0.000 2.498 357 S HA 0.000 4.470 4.470 0.000 0.000 0.327 357 S CA 0.000 58.245 58.200 0.076 0.000 1.107 357 S CB 0.000 63.234 63.200 0.056 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517