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_B DATA FIRST_RESID 159 DATA SEQUENCE SDLcLKFAML cTLNDKcDRL RKAYGEAcSG PHcQRHVcLR QLLTFFEKAA DATA SEQUENCE EPHAQGLLLc PcAPNDRGcG ERRRNTIAPN cALPPVAPNc LELRRLcFSD DATA SEQUENCE PLcRSRLVDF QTHcHPMDIL GTcATEQSRc LRAYLGLIGT AMTPNFVSNV DATA SEQUENCE NTSVALScTc RGSGNLQEEc EMLEGFFSHN PcLTEAIAAK MRFHSQLFS 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.544 174.600 -0.093 0.000 1.055 159 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 159 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 160 D N 0.921 121.270 120.400 -0.085 0.000 2.360 160 D HA 0.326 4.968 4.640 0.004 0.000 0.242 160 D C 1.284 177.493 176.300 -0.151 0.000 1.184 160 D CA -0.747 53.194 54.000 -0.098 0.000 0.930 160 D CB 0.268 41.029 40.800 -0.064 0.000 1.161 160 D HN 0.487 nan 8.370 nan 0.000 0.447 161 L N 0.285 121.410 121.223 -0.163 0.000 2.291 161 L HA -0.061 4.282 4.340 0.004 0.000 0.214 161 L C 2.114 178.990 176.870 0.010 0.000 1.120 161 L CA 0.247 54.948 54.840 -0.232 0.000 0.799 161 L CB -0.345 41.612 42.059 -0.169 0.000 0.925 161 L HN 0.613 nan 8.230 nan 0.000 0.446 162 c N -0.122 118.494 118.600 0.027 0.000 2.429 162 c HA -0.178 4.394 4.570 0.004 0.000 0.277 162 c C 2.723 176.851 174.090 0.063 0.000 1.262 162 c CA 0.574 56.945 56.329 0.071 0.000 1.733 162 c CB -0.651 41.865 42.510 0.010 0.000 2.010 162 c HN 0.483 nan 8.230 nan 0.000 0.483 163 L N 1.401 122.622 121.223 -0.003 0.000 2.056 163 L HA -0.095 4.248 4.340 0.004 0.000 0.207 163 L C 2.387 179.242 176.870 -0.025 0.000 1.078 163 L CA 1.884 56.716 54.840 -0.013 0.000 0.749 163 L CB -0.748 41.290 42.059 -0.035 0.000 0.901 163 L HN 0.266 nan 8.230 nan 0.000 0.433 164 K N -1.141 119.194 120.400 -0.109 0.000 2.026 164 K HA -0.170 4.152 4.320 0.004 0.000 0.208 164 K C 2.061 178.597 176.600 -0.107 0.000 1.048 164 K CA 1.907 58.087 56.287 -0.180 0.000 0.929 164 K CB -0.392 31.812 32.500 -0.493 0.000 0.713 164 K HN 0.261 nan 8.250 nan 0.000 0.439 165 F N 0.860 120.807 119.950 -0.006 0.000 2.234 165 F HA -0.120 4.409 4.527 0.003 0.000 0.299 165 F C 2.447 178.293 175.800 0.077 0.000 1.087 165 F CA 0.845 58.894 58.000 0.081 0.000 1.340 165 F CB -0.263 38.751 39.000 0.023 0.000 1.031 165 F HN 0.043 nan 8.300 nan 0.000 0.500 166 A N -0.172 122.768 122.820 0.201 0.000 1.933 166 A HA -0.194 4.128 4.320 0.004 0.000 0.218 166 A C 2.175 179.798 177.584 0.065 0.000 1.175 166 A CA 1.484 53.590 52.037 0.115 0.000 0.628 166 A CB -0.469 18.568 19.000 0.062 0.000 0.814 166 A HN 0.205 nan 8.150 nan 0.000 0.444 167 M N -0.567 119.060 119.600 0.044 0.000 2.349 167 M HA 0.086 4.568 4.480 0.004 0.000 0.266 167 M C 2.025 178.336 176.300 0.018 0.000 1.076 167 M CA 0.856 56.165 55.300 0.016 0.000 1.126 167 M CB -1.243 31.358 32.600 0.002 0.000 1.392 167 M HN 0.381 nan 8.290 nan 0.000 0.440 168 L N -0.791 120.463 121.223 0.051 0.000 2.046 168 L HA -0.269 4.073 4.340 0.004 0.000 0.208 168 L C 2.845 179.683 176.870 -0.054 0.000 1.077 168 L CA 1.052 55.928 54.840 0.060 0.000 0.747 168 L CB -0.788 41.370 42.059 0.165 0.000 0.896 168 L HN 0.419 nan 8.230 nan 0.000 0.432 169 c N -0.166 118.404 118.600 -0.050 0.000 2.429 169 c HA -0.174 4.399 4.570 0.004 0.000 0.277 169 c C 2.965 176.985 174.090 -0.117 0.000 1.262 169 c CA 1.714 57.938 56.329 -0.176 0.000 1.733 169 c CB -0.693 41.836 42.510 0.032 0.000 2.010 169 c HN 0.522 nan 8.230 nan 0.000 0.483 170 T N 1.192 115.716 114.554 -0.050 0.000 2.788 170 T HA -0.130 4.222 4.350 0.004 0.000 0.268 170 T C 1.665 176.339 174.700 -0.043 0.000 1.044 170 T CA 1.635 63.710 62.100 -0.040 0.000 1.139 170 T CB -0.335 68.516 68.868 -0.028 0.000 0.867 170 T HN 0.558 nan 8.240 nan 0.000 0.454 171 L N 0.851 122.049 121.223 -0.041 0.000 2.265 171 L HA -0.001 4.341 4.340 0.004 0.000 0.215 171 L C 1.354 178.203 176.870 -0.034 0.000 1.117 171 L CA 0.575 55.398 54.840 -0.028 0.000 0.782 171 L CB -0.249 41.804 42.059 -0.010 0.000 0.914 171 L HN 0.270 nan 8.230 nan 0.000 0.441 172 N N 0.204 118.856 118.700 -0.079 0.000 2.414 172 N HA -0.063 4.679 4.740 0.004 0.000 0.256 172 N C 0.348 175.831 175.510 -0.044 0.000 1.029 172 N CA 0.017 53.028 53.050 -0.065 0.000 0.948 172 N CB 1.572 39.954 38.487 -0.175 0.000 1.102 172 N HN 0.073 nan 8.380 nan 0.000 0.496 173 D N 3.529 123.922 120.400 -0.012 0.000 2.116 173 D HA -0.221 4.421 4.640 0.004 0.000 0.193 173 D C 1.822 178.120 176.300 -0.004 0.000 0.998 173 D CA 1.592 55.588 54.000 -0.007 0.000 0.836 173 D CB 0.311 41.112 40.800 0.001 0.000 0.951 173 D HN 0.608 nan 8.370 nan 0.000 0.449 174 K N -0.339 120.063 120.400 0.004 0.000 2.057 174 K HA -0.154 4.169 4.320 0.004 0.000 0.207 174 K C 2.202 178.805 176.600 0.004 0.000 1.049 174 K CA 1.329 57.620 56.287 0.007 0.000 0.931 174 K CB -0.507 32.002 32.500 0.016 0.000 0.714 174 K HN 0.313 nan 8.250 nan 0.000 0.440 175 c N 1.535 120.127 118.600 -0.013 0.000 2.446 175 c HA -0.100 4.472 4.570 0.004 0.000 0.277 175 c C 2.402 176.529 174.090 0.062 0.000 1.275 175 c CA 1.436 57.766 56.329 0.003 0.000 1.727 175 c CB -0.907 41.530 42.510 -0.121 0.000 2.010 175 c HN 0.707 nan 8.230 nan 0.000 0.486 176 D N -0.021 120.380 120.400 0.001 0.000 2.123 176 D HA -0.167 4.475 4.640 0.004 0.000 0.196 176 D C 2.417 178.722 176.300 0.009 0.000 0.992 176 D CA 1.546 55.544 54.000 -0.003 0.000 0.833 176 D CB -0.249 40.537 40.800 -0.024 0.000 0.954 176 D HN 0.501 nan 8.370 nan 0.000 0.455 177 R N -0.544 119.966 120.500 0.017 0.000 2.081 177 R HA -0.025 4.317 4.340 0.004 0.000 0.235 177 R C 2.555 178.886 176.300 0.052 0.000 1.131 177 R CA 1.031 57.143 56.100 0.020 0.000 0.960 177 R CB -0.313 29.996 30.300 0.015 0.000 0.856 177 R HN 0.297 nan 8.270 nan 0.000 0.436 178 L N -0.035 121.253 121.223 0.107 0.000 2.093 178 L HA -0.117 4.225 4.340 0.004 0.000 0.208 178 L C 2.751 179.824 176.870 0.339 0.000 1.085 178 L CA 1.188 56.164 54.840 0.228 0.000 0.755 178 L CB -0.355 41.828 42.059 0.206 0.000 0.904 178 L HN 0.153 nan 8.230 nan 0.000 0.435 179 R N 0.606 121.246 120.500 0.233 0.000 2.073 179 R HA -0.145 4.197 4.340 0.004 0.000 0.229 179 R C 2.284 178.327 176.300 -0.429 0.000 1.120 179 R CA 1.272 57.255 56.100 -0.194 0.000 0.967 179 R CB 0.015 30.231 30.300 -0.139 0.000 0.862 179 R HN 0.214 nan 8.270 nan 0.000 0.436 180 K N -0.079 120.204 120.400 -0.195 0.000 2.097 180 K HA -0.094 4.229 4.320 0.004 0.000 0.206 180 K C 2.030 178.534 176.600 -0.160 0.000 1.049 180 K CA 1.315 57.493 56.287 -0.182 0.000 0.933 180 K CB -0.082 32.365 32.500 -0.088 0.000 0.717 180 K HN 0.244 nan 8.250 nan 0.000 0.442 181 A N 1.062 123.836 122.820 -0.077 0.000 1.877 181 A HA -0.201 4.122 4.320 0.004 0.000 0.216 181 A C 2.125 179.718 177.584 0.014 0.000 1.186 181 A CA 1.590 53.623 52.037 -0.008 0.000 0.620 181 A CB -0.854 18.178 19.000 0.054 0.000 0.822 181 A HN 0.569 nan 8.150 nan 0.000 0.443 182 Y N -0.841 119.445 120.300 -0.022 0.000 2.263 182 Y HA 0.178 4.729 4.550 0.003 0.000 0.292 182 Y C 2.207 178.074 175.900 -0.056 0.000 1.130 182 Y CA 0.743 58.817 58.100 -0.044 0.000 1.179 182 Y CB -1.029 37.386 38.460 -0.074 0.000 0.998 182 Y HN 0.122 nan 8.280 nan 0.000 0.532 183 G N 0.820 109.287 108.800 -0.556 0.000 2.476 183 G HA2 -0.409 3.553 3.960 0.004 0.000 0.218 183 G HA3 -0.409 3.553 3.960 0.004 0.000 0.218 183 G C 1.520 176.348 174.900 -0.119 0.000 1.164 183 G CA 1.288 46.168 45.100 -0.366 0.000 0.768 183 G HN 0.617 nan 8.290 nan 0.000 0.560 184 E N 0.483 120.626 120.200 -0.096 0.000 2.077 184 E HA -0.019 4.333 4.350 0.004 0.000 0.193 184 E C 2.710 179.312 176.600 0.004 0.000 0.989 184 E CA 1.090 57.469 56.400 -0.035 0.000 0.800 184 E CB -0.304 29.374 29.700 -0.035 0.000 0.746 184 E HN 0.350 nan 8.360 nan 0.000 0.452 185 A N -0.081 122.751 122.820 0.019 0.000 2.015 185 A HA -0.103 4.219 4.320 0.004 0.000 0.219 185 A C 2.044 179.653 177.584 0.042 0.000 1.163 185 A CA 1.106 53.161 52.037 0.029 0.000 0.646 185 A CB -0.250 18.776 19.000 0.042 0.000 0.806 185 A HN 0.500 nan 8.150 nan 0.000 0.448 186 c N -0.083 118.559 118.600 0.070 0.000 2.855 186 c HA 0.362 4.934 4.570 0.004 0.000 0.279 186 c C 1.146 175.267 174.090 0.052 0.000 1.270 186 c CA -0.652 55.723 56.329 0.076 0.000 1.702 186 c CB -1.515 41.082 42.510 0.145 0.000 1.949 186 c HN 0.387 nan 8.230 nan 0.000 0.618 187 S N 0.354 116.082 115.700 0.046 0.000 2.652 187 S HA 0.667 5.139 4.470 0.004 0.000 0.270 187 S C 0.502 175.123 174.600 0.036 0.000 1.243 187 S CA 0.789 59.011 58.200 0.036 0.000 0.999 187 S CB 0.919 64.143 63.200 0.040 0.000 0.973 187 S HN 0.971 nan 8.310 nan 0.000 0.544 188 G N 2.121 110.889 108.800 -0.052 0.000 2.781 188 G HA2 -0.126 3.836 3.960 0.004 0.000 0.683 188 G HA3 -0.126 3.836 3.960 0.004 0.000 0.683 188 G C -2.269 172.412 174.900 -0.365 0.000 1.390 188 G CA -0.372 44.550 45.100 -0.297 0.000 0.850 188 G HN 0.482 nan 8.290 nan 0.000 0.557 189 P HA -0.005 nan 4.420 nan 0.000 0.227 189 P C 1.101 178.270 177.300 -0.217 0.000 1.161 189 P CA 1.607 64.532 63.100 -0.291 0.000 0.788 189 P CB -0.204 31.358 31.700 -0.229 0.000 0.822 190 H N -1.901 117.169 119.070 -0.001 0.000 2.574 190 H HA 0.094 4.653 4.556 0.005 0.000 0.277 190 H C 0.446 175.772 175.328 -0.003 0.000 1.058 190 H CA -0.553 55.495 56.048 -0.000 0.000 1.171 190 H CB -1.294 28.467 29.762 -0.002 0.000 1.304 190 H HN 0.058 nan 8.280 nan 0.000 0.620 191 c N 2.520 121.167 118.600 0.079 0.000 2.563 191 c HA -0.039 4.533 4.570 0.004 0.000 0.411 191 c C 0.753 174.868 174.090 0.041 0.000 1.386 191 c CA 0.238 56.605 56.329 0.065 0.000 1.703 191 c CB -0.280 42.244 42.510 0.023 0.000 2.596 191 c HN 0.614 nan 8.230 nan 0.000 0.605 192 Q N 4.561 124.362 119.800 0.001 0.000 2.431 192 Q HA 0.177 4.520 4.340 0.004 0.000 0.249 192 Q C 1.054 176.986 176.000 -0.114 0.000 1.025 192 Q CA -0.267 55.498 55.803 -0.063 0.000 0.835 192 Q CB 1.067 29.705 28.738 -0.166 0.000 1.207 192 Q HN 0.783 nan 8.270 nan 0.000 0.490 193 R N 1.970 122.464 120.500 -0.010 0.000 2.083 193 R HA -0.198 4.144 4.340 0.004 0.000 0.237 193 R C 2.122 178.421 176.300 -0.002 0.000 1.137 193 R CA 2.133 58.242 56.100 0.015 0.000 0.951 193 R CB 0.004 30.340 30.300 0.061 0.000 0.851 193 R HN 0.717 nan 8.270 nan 0.000 0.434 194 H N -1.103 117.977 119.070 0.017 0.000 2.423 194 H HA -0.036 4.522 4.556 0.003 0.000 0.297 194 H C 1.892 177.235 175.328 0.024 0.000 1.075 194 H CA 1.365 57.422 56.048 0.016 0.000 1.342 194 H CB -0.508 29.261 29.762 0.013 0.000 1.395 194 H HN 0.120 nan 8.280 nan 0.000 0.530 195 V N 1.186 120.827 119.914 -0.454 0.000 2.379 195 V HA -0.228 3.895 4.120 0.004 0.000 0.245 195 V C 3.208 179.257 176.094 -0.076 0.000 1.044 195 V CA 1.352 63.508 62.300 -0.240 0.000 1.036 195 V CB -0.892 30.759 31.823 -0.288 0.000 0.664 195 V HN 0.644 nan 8.190 nan 0.000 0.453 196 c N 0.086 118.649 118.600 -0.061 0.000 2.413 196 c HA -0.169 4.404 4.570 0.004 0.000 0.276 196 c C 2.621 176.723 174.090 0.020 0.000 1.248 196 c CA 1.278 57.612 56.329 0.009 0.000 1.742 196 c CB -1.122 41.397 42.510 0.014 0.000 2.017 196 c HN 0.560 nan 8.230 nan 0.000 0.481 197 L N 0.250 121.480 121.223 0.011 0.000 2.046 197 L HA -0.087 4.256 4.340 0.004 0.000 0.208 197 L C 2.963 179.855 176.870 0.038 0.000 1.077 197 L CA 1.569 56.421 54.840 0.019 0.000 0.747 197 L CB -0.763 41.311 42.059 0.026 0.000 0.896 197 L HN 0.228 nan 8.230 nan 0.000 0.432 198 R N 0.074 120.601 120.500 0.045 0.000 2.103 198 R HA -0.176 4.167 4.340 0.004 0.000 0.242 198 R C 2.312 178.654 176.300 0.070 0.000 1.142 198 R CA 1.465 57.600 56.100 0.057 0.000 0.960 198 R CB -0.395 29.939 30.300 0.057 0.000 0.858 198 R HN 0.311 nan 8.270 nan 0.000 0.439 199 Q N -0.258 119.587 119.800 0.075 0.000 2.172 199 Q HA -0.014 4.328 4.340 0.004 0.000 0.200 199 Q C 2.221 178.300 176.000 0.132 0.000 0.964 199 Q CA 0.981 56.855 55.803 0.118 0.000 0.855 199 Q CB -0.101 28.724 28.738 0.145 0.000 0.918 199 Q HN 0.371 nan 8.270 nan 0.000 0.444 200 L N -0.133 121.124 121.223 0.056 0.000 2.056 200 L HA -0.151 4.192 4.340 0.004 0.000 0.207 200 L C 2.352 179.339 176.870 0.195 0.000 1.078 200 L CA 0.747 55.590 54.840 0.005 0.000 0.749 200 L CB -0.453 41.581 42.059 -0.041 0.000 0.901 200 L HN 0.166 nan 8.230 nan 0.000 0.433 201 L N -0.793 120.521 121.223 0.151 0.000 2.012 201 L HA -0.247 4.096 4.340 0.004 0.000 0.210 201 L C 2.639 179.602 176.870 0.155 0.000 1.073 201 L CA 1.713 56.649 54.840 0.159 0.000 0.748 201 L CB -0.820 41.294 42.059 0.093 0.000 0.891 201 L HN 0.286 nan 8.230 nan 0.000 0.431 202 T N -0.378 114.250 114.554 0.122 0.000 2.720 202 T HA -0.251 4.101 4.350 0.004 0.000 0.268 202 T C 1.568 176.317 174.700 0.082 0.000 1.037 202 T CA 1.639 63.796 62.100 0.096 0.000 1.144 202 T CB -0.420 68.503 68.868 0.091 0.000 0.864 202 T HN 0.232 nan 8.240 nan 0.000 0.444 203 F N 1.139 121.059 119.950 -0.050 0.000 2.069 203 F HA -0.109 4.420 4.527 0.003 0.000 0.298 203 F C 1.741 177.383 175.800 -0.263 0.000 1.113 203 F CA 1.390 59.279 58.000 -0.185 0.000 1.214 203 F CB -0.528 38.264 39.000 -0.345 0.000 0.978 203 F HN 0.136 nan 8.300 nan 0.000 0.474 204 F N 0.387 120.395 119.950 0.096 0.000 2.325 204 F HA -0.079 4.451 4.527 0.005 0.000 0.299 204 F C 2.495 178.261 175.800 -0.056 0.000 1.090 204 F CA 1.359 59.362 58.000 0.004 0.000 1.392 204 F CB -0.663 38.391 39.000 0.089 0.000 1.053 204 F HN 0.057 nan 8.300 nan 0.000 0.521 205 E N 0.560 120.817 120.200 0.095 0.000 2.051 205 E HA -0.193 4.159 4.350 0.004 0.000 0.192 205 E C 1.883 178.467 176.600 -0.026 0.000 0.991 205 E CA 1.247 57.673 56.400 0.043 0.000 0.799 205 E CB 0.092 29.822 29.700 0.051 0.000 0.748 205 E HN 0.342 nan 8.360 nan 0.000 0.449 206 K N -0.437 119.908 120.400 -0.092 0.000 2.308 206 K HA 0.202 4.524 4.320 0.004 0.000 0.197 206 K C 0.501 176.997 176.600 -0.173 0.000 1.049 206 K CA 0.189 56.415 56.287 -0.102 0.000 0.991 206 K CB 0.747 33.206 32.500 -0.068 0.000 0.836 206 K HN -0.002 nan 8.250 nan 0.000 0.500 207 A N 1.743 124.341 122.820 -0.370 0.000 2.386 207 A HA 0.462 4.784 4.320 0.004 0.000 0.248 207 A C 0.038 177.519 177.584 -0.171 0.000 1.082 207 A CA -0.240 51.556 52.037 -0.402 0.000 0.789 207 A CB 0.220 18.635 19.000 -0.974 0.000 1.025 207 A HN 0.289 nan 8.150 nan 0.000 0.490 208 A N 1.067 123.865 122.820 -0.037 0.000 2.520 208 A HA 0.238 4.560 4.320 0.004 0.000 0.245 208 A C 0.988 178.583 177.584 0.018 0.000 1.072 208 A CA 0.350 52.394 52.037 0.010 0.000 0.761 208 A CB -0.221 18.806 19.000 0.045 0.000 1.004 208 A HN 0.950 nan 8.150 nan 0.000 0.499 209 E N 2.253 122.467 120.200 0.023 0.000 2.070 209 E HA -0.194 4.158 4.350 0.004 0.000 0.197 209 E C -0.706 175.952 176.600 0.098 0.000 1.004 209 E CA 1.880 58.320 56.400 0.066 0.000 0.805 209 E CB -0.891 28.839 29.700 0.051 0.000 0.744 209 E HN 0.616 nan 8.360 nan 0.000 0.451 210 P HA -0.145 nan 4.420 nan 0.000 0.218 210 P C 0.683 178.063 177.300 0.134 0.000 1.148 210 P CA 1.350 64.504 63.100 0.091 0.000 0.822 210 P CB 0.005 31.707 31.700 0.003 0.000 0.784 211 H N -1.109 118.067 119.070 0.177 0.000 2.333 211 H HA 0.036 4.595 4.556 0.004 0.000 0.302 211 H C 2.051 177.528 175.328 0.247 0.000 1.075 211 H CA 0.982 57.154 56.048 0.205 0.000 1.348 211 H CB -0.334 29.518 29.762 0.150 0.000 1.393 211 H HN 0.028 nan 8.280 nan 0.000 0.509 212 A N 0.928 123.946 122.820 0.331 0.000 1.902 212 A HA -0.239 4.083 4.320 0.004 0.000 0.217 212 A C 2.147 180.008 177.584 0.462 0.000 1.181 212 A CA 1.730 54.025 52.037 0.430 0.000 0.623 212 A CB -0.440 18.727 19.000 0.277 0.000 0.818 212 A HN 0.460 nan 8.150 nan 0.000 0.443 213 Q N -0.935 119.066 119.800 0.334 0.000 2.119 213 Q HA -0.064 4.278 4.340 0.004 0.000 0.201 213 Q C 2.236 178.361 176.000 0.207 0.000 0.972 213 Q CA 1.034 57.021 55.803 0.306 0.000 0.847 213 Q CB -0.407 28.497 28.738 0.276 0.000 0.903 213 Q HN 0.683 nan 8.270 nan 0.000 0.433 214 G N 1.231 110.032 108.800 0.002 0.000 2.418 214 G HA2 -0.263 3.700 3.960 0.004 0.000 0.217 214 G HA3 -0.263 3.700 3.960 0.004 0.000 0.217 214 G C 1.396 176.088 174.900 -0.346 0.000 1.158 214 G CA 0.644 45.274 45.100 -0.783 0.000 0.771 214 G HN 0.240 nan 8.290 nan 0.000 0.545 215 L N -0.417 120.880 121.223 0.123 0.000 2.012 215 L HA 0.068 4.411 4.340 0.004 0.000 0.210 215 L C 2.439 179.424 176.870 0.193 0.000 1.073 215 L CA 1.685 56.657 54.840 0.220 0.000 0.748 215 L CB -0.320 41.927 42.059 0.314 0.000 0.891 215 L HN 0.207 nan 8.230 nan 0.000 0.431 216 L N -1.356 120.027 121.223 0.267 0.000 2.316 216 L HA 0.184 4.526 4.340 0.004 0.000 0.207 216 L C 1.058 178.128 176.870 0.332 0.000 1.070 216 L CA 1.000 56.041 54.840 0.335 0.000 0.820 216 L CB -0.081 42.234 42.059 0.428 0.000 0.992 216 L HN 0.122 nan 8.230 nan 0.000 0.466 217 L N 1.059 122.442 121.223 0.267 0.000 2.865 217 L HA 0.238 4.581 4.340 0.004 0.000 0.233 217 L C -0.364 176.617 176.870 0.185 0.000 1.320 217 L CA -0.671 54.343 54.840 0.289 0.000 1.225 217 L CB -0.628 41.609 42.059 0.297 0.000 1.542 217 L HN 0.264 nan 8.230 nan 0.000 0.432 218 c N -1.293 117.328 118.600 0.035 0.000 2.358 218 c HA 0.760 5.332 4.570 0.004 0.000 0.342 218 c C -2.145 171.943 174.090 -0.004 0.000 1.234 218 c CA -2.281 54.023 56.329 -0.042 0.000 1.969 218 c CB 1.236 43.714 42.510 -0.053 0.000 2.346 218 c HN 0.224 nan 8.230 nan 0.000 0.525 219 P HA 0.409 nan 4.420 nan 0.000 0.282 219 P C -0.923 176.370 177.300 -0.013 0.000 1.249 219 P CA -0.168 62.949 63.100 0.029 0.000 0.806 219 P CB 0.778 32.527 31.700 0.083 0.000 0.984 220 c N 1.568 120.145 118.600 -0.038 0.000 2.535 220 c HA 0.684 5.257 4.570 0.004 0.000 0.319 220 c C 0.805 174.875 174.090 -0.033 0.000 1.171 220 c CA -0.424 55.877 56.329 -0.048 0.000 1.394 220 c CB 1.175 43.638 42.510 -0.078 0.000 1.990 220 c HN 0.737 nan 8.230 nan 0.000 0.466 221 A N 5.194 127.997 122.820 -0.028 0.000 2.455 221 A HA 0.370 4.692 4.320 0.004 0.000 0.244 221 A C -0.535 177.037 177.584 -0.021 0.000 1.099 221 A CA -0.128 51.897 52.037 -0.020 0.000 0.786 221 A CB -0.246 18.742 19.000 -0.020 0.000 1.051 221 A HN 0.755 nan 8.150 nan 0.000 0.508 222 P HA -0.143 nan 4.420 nan 0.000 0.213 222 P C 0.360 177.650 177.300 -0.015 0.000 1.170 222 P CA 1.456 64.548 63.100 -0.013 0.000 0.902 222 P CB -0.101 31.594 31.700 -0.008 0.000 0.789 223 N N -0.106 118.585 118.700 -0.014 0.000 2.327 223 N HA 0.016 4.758 4.740 0.004 0.000 0.231 223 N C -0.052 175.447 175.510 -0.018 0.000 1.130 223 N CA 0.195 53.237 53.050 -0.014 0.000 0.845 223 N CB -0.444 38.036 38.487 -0.011 0.000 1.073 223 N HN 0.144 nan 8.380 nan 0.000 0.496 224 D N 0.409 120.795 120.400 -0.023 0.000 2.564 224 D HA 0.172 4.814 4.640 0.004 0.000 0.226 224 D C 1.181 177.463 176.300 -0.030 0.000 1.149 224 D CA -0.329 53.655 54.000 -0.027 0.000 0.994 224 D CB 0.410 41.191 40.800 -0.032 0.000 1.029 224 D HN -0.164 nan 8.370 nan 0.000 0.517 225 R N 0.932 121.418 120.500 -0.024 0.000 2.105 225 R HA -0.045 4.297 4.340 0.004 0.000 0.239 225 R C 2.158 178.444 176.300 -0.025 0.000 1.135 225 R CA 1.506 57.593 56.100 -0.022 0.000 0.967 225 R CB -0.353 29.938 30.300 -0.015 0.000 0.861 225 R HN 0.442 nan 8.270 nan 0.000 0.442 226 G N -0.810 107.975 108.800 -0.024 0.000 2.402 226 G HA2 -0.285 3.678 3.960 0.004 0.000 0.216 226 G HA3 -0.285 3.678 3.960 0.004 0.000 0.216 226 G C 1.651 176.533 174.900 -0.030 0.000 1.162 226 G CA 0.859 45.945 45.100 -0.023 0.000 0.777 226 G HN 0.486 nan 8.290 nan 0.000 0.539 227 c N 0.971 119.549 118.600 -0.038 0.000 2.432 227 c HA 0.079 4.651 4.570 0.004 0.000 0.277 227 c C 3.232 177.282 174.090 -0.067 0.000 1.249 227 c CA 1.677 57.977 56.329 -0.048 0.000 1.725 227 c CB -1.117 41.361 42.510 -0.052 0.000 2.028 227 c HN 0.410 nan 8.230 nan 0.000 0.477 228 G N -0.913 107.844 108.800 -0.072 0.000 2.408 228 G HA2 -0.212 3.750 3.960 0.004 0.000 0.217 228 G HA3 -0.212 3.750 3.960 0.004 0.000 0.217 228 G C 1.629 176.487 174.900 -0.070 0.000 1.150 228 G CA 0.937 45.977 45.100 -0.100 0.000 0.776 228 G HN 0.776 nan 8.290 nan 0.000 0.542 229 E N 0.277 120.455 120.200 -0.036 0.000 2.106 229 E HA -0.140 4.213 4.350 0.004 0.000 0.192 229 E C 2.436 179.034 176.600 -0.004 0.000 0.984 229 E CA 0.823 57.215 56.400 -0.012 0.000 0.806 229 E CB -0.103 29.592 29.700 -0.008 0.000 0.750 229 E HN 0.461 nan 8.360 nan 0.000 0.458 230 R N 0.719 121.211 120.500 -0.013 0.000 2.070 230 R HA -0.162 4.181 4.340 0.004 0.000 0.233 230 R C 2.556 178.863 176.300 0.012 0.000 1.137 230 R CA 1.721 57.821 56.100 0.000 0.000 0.945 230 R CB -0.267 30.029 30.300 -0.007 0.000 0.845 230 R HN 0.020 nan 8.270 nan 0.000 0.430 231 R N 0.303 120.783 120.500 -0.033 0.000 2.083 231 R HA -0.162 4.181 4.340 0.004 0.000 0.237 231 R C 2.472 178.802 176.300 0.050 0.000 1.137 231 R CA 1.996 58.061 56.100 -0.059 0.000 0.951 231 R CB -0.252 29.871 30.300 -0.295 0.000 0.851 231 R HN 0.212 nan 8.270 nan 0.000 0.434 232 R N -0.130 120.392 120.500 0.037 0.000 2.152 232 R HA -0.037 4.305 4.340 0.004 0.000 0.232 232 R C 0.922 177.305 176.300 0.139 0.000 1.117 232 R CA 1.440 57.633 56.100 0.155 0.000 0.981 232 R CB 0.045 30.402 30.300 0.095 0.000 0.870 232 R HN 0.326 nan 8.270 nan 0.000 0.451 233 N N -0.746 118.010 118.700 0.092 0.000 2.236 233 N HA 0.001 4.743 4.740 0.004 0.000 0.196 233 N C 0.607 176.176 175.510 0.099 0.000 1.114 233 N CA 0.269 53.367 53.050 0.080 0.000 0.859 233 N CB 0.794 39.310 38.487 0.050 0.000 0.982 233 N HN 0.130 nan 8.380 nan 0.000 0.493 234 T N 1.826 116.455 114.554 0.124 0.000 2.720 234 T HA -0.109 4.243 4.350 0.004 0.000 0.268 234 T C 1.846 176.656 174.700 0.184 0.000 1.037 234 T CA 0.891 63.082 62.100 0.151 0.000 1.144 234 T CB -0.130 68.838 68.868 0.168 0.000 0.864 234 T HN 0.462 nan 8.240 nan 0.000 0.444 235 I N -0.745 119.896 120.570 0.119 0.000 3.646 235 I HA 0.553 4.726 4.170 0.004 0.000 0.301 235 I C 0.868 177.014 176.117 0.048 0.000 1.276 235 I CA -0.061 61.250 61.300 0.018 0.000 1.254 235 I CB -0.759 37.235 38.000 -0.011 0.000 1.020 235 I HN 0.105 nan 8.210 nan 0.000 0.473 236 A N 1.932 124.812 122.820 0.100 0.000 2.578 236 A HA -0.140 4.182 4.320 0.004 0.000 0.298 236 A C -0.986 176.620 177.584 0.037 0.000 1.472 236 A CA 0.638 52.722 52.037 0.078 0.000 0.734 236 A CB -2.069 16.999 19.000 0.113 0.000 1.091 236 A HN 0.573 nan 8.150 nan 0.000 0.426 237 P HA -0.162 nan 4.420 nan 0.000 0.220 237 P C 1.148 178.450 177.300 0.002 0.000 1.148 237 P CA 1.392 64.496 63.100 0.007 0.000 0.803 237 P CB -0.071 31.636 31.700 0.012 0.000 0.782 238 N N -0.447 118.258 118.700 0.008 0.000 2.289 238 N HA -0.114 4.628 4.740 0.004 0.000 0.184 238 N C 1.968 177.478 175.510 -0.001 0.000 1.016 238 N CA 0.891 53.941 53.050 0.000 0.000 0.872 238 N CB -1.256 37.229 38.487 -0.003 0.000 0.973 238 N HN 0.269 nan 8.380 nan 0.000 0.433 239 c N 0.018 118.622 118.600 0.006 0.000 2.524 239 c HA 0.403 4.975 4.570 0.004 0.000 0.284 239 c C 2.594 176.688 174.090 0.005 0.000 1.346 239 c CA 0.652 56.985 56.329 0.008 0.000 1.739 239 c CB -0.938 41.582 42.510 0.017 0.000 2.119 239 c HN 0.407 nan 8.230 nan 0.000 0.501 240 A N 0.523 123.344 122.820 0.001 0.000 2.014 240 A HA 0.281 4.603 4.320 0.004 0.000 0.218 240 A C 0.915 178.487 177.584 -0.021 0.000 1.163 240 A CA 0.788 52.819 52.037 -0.011 0.000 0.652 240 A CB -0.359 18.627 19.000 -0.023 0.000 0.808 240 A HN 0.643 nan 8.150 nan 0.000 0.449 241 L N 0.285 121.494 121.223 -0.023 0.000 2.334 241 L HA 0.379 4.722 4.340 0.004 0.000 0.275 241 L C -2.510 174.347 176.870 -0.022 0.000 1.036 241 L CA -2.364 52.456 54.840 -0.034 0.000 0.807 241 L CB 1.188 43.222 42.059 -0.042 0.000 1.231 241 L HN -0.025 nan 8.230 nan 0.000 0.438 242 P HA 0.140 nan 4.420 nan 0.000 0.272 242 P C -2.109 175.182 177.300 -0.016 0.000 1.223 242 P CA -1.041 62.050 63.100 -0.016 0.000 0.784 242 P CB 0.112 31.799 31.700 -0.021 0.000 0.923 243 P HA -0.081 nan 4.420 nan 0.000 0.218 243 P C -0.242 177.050 177.300 -0.012 0.000 1.149 243 P CA 1.168 64.263 63.100 -0.009 0.000 0.817 243 P CB 0.143 31.840 31.700 -0.005 0.000 0.785 244 V N -0.117 119.789 119.914 -0.013 0.000 2.398 244 V HA 0.554 4.676 4.120 0.004 0.000 0.286 244 V C 0.252 176.333 176.094 -0.022 0.000 1.026 244 V CA -1.501 60.790 62.300 -0.015 0.000 0.868 244 V CB 1.042 32.858 31.823 -0.012 0.000 0.982 244 V HN -0.009 nan 8.190 nan 0.000 0.443 245 A N 7.893 130.698 122.820 -0.024 0.000 2.404 245 A HA 0.677 4.999 4.320 0.004 0.000 0.273 245 A C -1.762 175.803 177.584 -0.031 0.000 1.144 245 A CA -0.898 51.119 52.037 -0.033 0.000 0.806 245 A CB -0.201 18.779 19.000 -0.034 0.000 1.080 245 A HN 0.687 nan 8.150 nan 0.000 0.509 246 P HA 0.130 nan 4.420 nan 0.000 0.279 246 P C -0.287 176.992 177.300 -0.036 0.000 1.276 246 P CA -0.934 62.146 63.100 -0.034 0.000 0.801 246 P CB 0.514 32.190 31.700 -0.040 0.000 1.127 247 N N -0.149 118.532 118.700 -0.031 0.000 2.454 247 N HA -0.051 4.691 4.740 0.004 0.000 0.254 247 N C 1.078 176.563 175.510 -0.042 0.000 1.228 247 N CA -0.082 52.951 53.050 -0.029 0.000 0.900 247 N CB 0.459 38.934 38.487 -0.021 0.000 1.089 247 N HN 0.297 nan 8.380 nan 0.000 0.449 248 c N 3.264 121.840 118.600 -0.039 0.000 2.419 248 c HA -0.035 4.537 4.570 0.004 0.000 0.281 248 c C 2.610 176.664 174.090 -0.061 0.000 1.336 248 c CA 0.323 56.621 56.329 -0.051 0.000 1.770 248 c CB -1.093 41.397 42.510 -0.033 0.000 1.929 248 c HN 0.721 nan 8.230 nan 0.000 0.509 249 L N 0.169 121.363 121.223 -0.047 0.000 2.217 249 L HA -0.053 4.289 4.340 0.004 0.000 0.211 249 L C 2.580 179.399 176.870 -0.085 0.000 1.107 249 L CA 1.188 55.991 54.840 -0.062 0.000 0.783 249 L CB -0.628 41.414 42.059 -0.028 0.000 0.919 249 L HN 0.261 nan 8.230 nan 0.000 0.442 250 E N 0.871 121.033 120.200 -0.064 0.000 2.072 250 E HA -0.222 4.131 4.350 0.004 0.000 0.191 250 E C 2.053 178.599 176.600 -0.089 0.000 0.985 250 E CA 1.211 57.574 56.400 -0.061 0.000 0.801 250 E CB -0.226 29.449 29.700 -0.042 0.000 0.750 250 E HN 0.156 nan 8.360 nan 0.000 0.452 251 L N 0.959 122.123 121.223 -0.098 0.000 2.013 251 L HA -0.142 4.200 4.340 0.004 0.000 0.212 251 L C 2.589 179.354 176.870 -0.175 0.000 1.073 251 L CA 2.061 56.830 54.840 -0.119 0.000 0.753 251 L CB -0.615 41.372 42.059 -0.119 0.000 0.890 251 L HN 0.132 nan 8.230 nan 0.000 0.432 252 R N -1.029 119.332 120.500 -0.231 0.000 2.081 252 R HA -0.179 4.163 4.340 0.004 0.000 0.235 252 R C 2.542 178.491 176.300 -0.585 0.000 1.131 252 R CA 1.399 57.238 56.100 -0.435 0.000 0.960 252 R CB -0.245 29.778 30.300 -0.462 0.000 0.856 252 R HN 0.270 nan 8.270 nan 0.000 0.436 253 R N 0.299 120.598 120.500 -0.335 0.000 2.080 253 R HA -0.170 4.172 4.340 0.004 0.000 0.236 253 R C 2.062 178.314 176.300 -0.080 0.000 1.137 253 R CA 1.607 57.610 56.100 -0.161 0.000 0.943 253 R CB -0.355 29.919 30.300 -0.044 0.000 0.846 253 R HN 0.170 nan 8.270 nan 0.000 0.431 254 L N 0.801 121.975 121.223 -0.082 0.000 2.043 254 L HA -0.250 4.092 4.340 0.004 0.000 0.212 254 L C 2.757 179.606 176.870 -0.034 0.000 1.075 254 L CA 1.517 56.332 54.840 -0.042 0.000 0.752 254 L CB -1.421 40.606 42.059 -0.053 0.000 0.891 254 L HN 0.410 nan 8.230 nan 0.000 0.432 255 c N -0.796 117.747 118.600 -0.095 0.000 2.413 255 c HA -0.234 4.338 4.570 0.004 0.000 0.276 255 c C 2.864 176.997 174.090 0.072 0.000 1.236 255 c CA 0.487 56.779 56.329 -0.061 0.000 1.735 255 c CB -1.103 41.321 42.510 -0.144 0.000 2.031 255 c HN 0.505 nan 8.230 nan 0.000 0.474 256 F N 0.756 120.706 119.950 -0.001 0.000 2.269 256 F HA -0.135 4.394 4.527 0.003 0.000 0.301 256 F C 2.604 178.403 175.800 -0.001 0.000 1.082 256 F CA 1.072 59.071 58.000 -0.001 0.000 1.360 256 F CB -0.231 38.768 39.000 -0.002 0.000 1.041 256 F HN 0.221 nan 8.300 nan 0.000 0.512 257 S N -1.437 114.371 115.700 0.181 0.000 2.481 257 S HA -0.126 4.346 4.470 0.004 0.000 0.231 257 S C 0.205 174.847 174.600 0.070 0.000 0.996 257 S CA 0.483 58.744 58.200 0.102 0.000 0.942 257 S CB -0.300 62.938 63.200 0.063 0.000 0.768 257 S HN 0.256 nan 8.310 nan 0.000 0.520 258 D N 0.195 120.638 120.400 0.072 0.000 2.408 258 D HA 0.345 4.987 4.640 0.004 0.000 0.243 258 D C -2.103 174.233 176.300 0.060 0.000 1.075 258 D CA -2.347 51.684 54.000 0.051 0.000 0.832 258 D CB 1.675 42.497 40.800 0.037 0.000 1.162 258 D HN -0.200 nan 8.370 nan 0.000 0.515 259 P HA -0.107 nan 4.420 nan 0.000 0.216 259 P C 1.399 178.727 177.300 0.047 0.000 1.153 259 P CA 0.291 63.418 63.100 0.044 0.000 0.848 259 P CB 0.214 31.932 31.700 0.031 0.000 0.787 260 L N -0.400 120.849 121.223 0.043 0.000 1.994 260 L HA -0.172 4.170 4.340 0.004 0.000 0.208 260 L C 2.514 179.413 176.870 0.048 0.000 1.071 260 L CA 1.890 56.756 54.840 0.043 0.000 0.745 260 L CB -1.541 40.541 42.059 0.038 0.000 0.892 260 L HN 0.048 nan 8.230 nan 0.000 0.431 261 c N -0.106 118.522 118.600 0.045 0.000 2.413 261 c HA -0.204 4.368 4.570 0.004 0.000 0.276 261 c C 3.049 177.185 174.090 0.077 0.000 1.236 261 c CA 1.350 57.704 56.329 0.042 0.000 1.735 261 c CB -0.901 41.623 42.510 0.023 0.000 2.031 261 c HN 0.673 nan 8.230 nan 0.000 0.474 262 R N 0.205 120.772 120.500 0.113 0.000 2.096 262 R HA -0.161 4.181 4.340 0.004 0.000 0.240 262 R C 2.575 178.949 176.300 0.123 0.000 1.139 262 R CA 2.182 58.385 56.100 0.173 0.000 0.952 262 R CB -0.654 29.737 30.300 0.152 0.000 0.854 262 R HN 0.599 nan 8.270 nan 0.000 0.436 263 S N -0.258 115.493 115.700 0.084 0.000 2.359 263 S HA -0.114 4.359 4.470 0.004 0.000 0.224 263 S C 1.933 176.586 174.600 0.089 0.000 1.035 263 S CA 1.062 59.305 58.200 0.073 0.000 1.018 263 S CB -0.113 63.122 63.200 0.058 0.000 0.876 263 S HN 0.306 nan 8.310 nan 0.000 0.448 264 R N 0.670 121.220 120.500 0.083 0.000 2.096 264 R HA -0.009 4.333 4.340 0.004 0.000 0.235 264 R C 2.248 178.625 176.300 0.129 0.000 1.127 264 R CA 0.937 57.090 56.100 0.089 0.000 0.968 264 R CB -1.500 28.826 30.300 0.043 0.000 0.861 264 R HN 0.448 nan 8.270 nan 0.000 0.440 265 L N 0.808 122.108 121.223 0.128 0.000 2.056 265 L HA -0.100 4.243 4.340 0.004 0.000 0.207 265 L C 2.179 179.161 176.870 0.187 0.000 1.078 265 L CA 1.414 56.361 54.840 0.179 0.000 0.749 265 L CB -0.497 41.652 42.059 0.151 0.000 0.901 265 L HN -0.144 nan 8.230 nan 0.000 0.433 266 V N 0.057 120.052 119.914 0.135 0.000 2.332 266 V HA -0.316 3.806 4.120 0.004 0.000 0.248 266 V C 2.324 178.452 176.094 0.056 0.000 1.055 266 V CA 1.996 64.340 62.300 0.072 0.000 1.038 266 V CB -0.915 30.934 31.823 0.042 0.000 0.651 266 V HN 0.448 nan 8.190 nan 0.000 0.450 267 D N -0.424 120.044 120.400 0.113 0.000 2.104 267 D HA -0.192 4.450 4.640 0.004 0.000 0.194 267 D C 1.882 178.311 176.300 0.215 0.000 0.994 267 D CA 1.441 55.532 54.000 0.153 0.000 0.830 267 D CB -0.366 40.575 40.800 0.234 0.000 0.959 267 D HN 0.482 nan 8.370 nan 0.000 0.452 268 F N 1.590 121.603 119.950 0.105 0.000 2.146 268 F HA -0.131 4.398 4.527 0.004 0.000 0.298 268 F C 2.251 178.138 175.800 0.145 0.000 1.096 268 F CA 1.361 59.447 58.000 0.143 0.000 1.275 268 F CB -0.273 38.799 39.000 0.119 0.000 1.008 268 F HN -0.088 nan 8.300 nan 0.000 0.480 269 Q N -0.566 119.186 119.800 -0.080 0.000 2.167 269 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 269 Q C 2.041 177.985 176.000 -0.092 0.000 0.970 269 Q CA 1.948 57.606 55.803 -0.242 0.000 0.855 269 Q CB -0.331 28.272 28.738 -0.226 0.000 0.911 269 Q HN 0.393 nan 8.270 nan 0.000 0.438 270 T N -0.408 114.056 114.554 -0.150 0.000 2.732 270 T HA -0.107 4.245 4.350 0.004 0.000 0.261 270 T C 1.257 175.801 174.700 -0.260 0.000 1.040 270 T CA 1.383 63.323 62.100 -0.267 0.000 1.145 270 T CB -0.221 68.368 68.868 -0.465 0.000 0.866 270 T HN 0.428 nan 8.240 nan 0.000 0.427 271 H N -0.929 118.153 119.070 0.020 0.000 2.482 271 H HA 0.197 4.755 4.556 0.004 0.000 0.286 271 H C 1.602 176.915 175.328 -0.025 0.000 1.017 271 H CA 0.518 56.574 56.048 0.014 0.000 1.322 271 H CB 0.062 29.849 29.762 0.041 0.000 1.426 271 H HN 0.303 nan 8.280 nan 0.000 0.546 272 c N 0.375 118.963 118.600 -0.021 0.000 2.780 272 c HA 0.107 4.679 4.570 0.004 0.000 0.287 272 c C 0.551 174.478 174.090 -0.272 0.000 1.288 272 c CA -0.484 55.730 56.329 -0.191 0.000 1.713 272 c CB -1.964 40.285 42.510 -0.435 0.000 1.955 272 c HN 0.509 nan 8.230 nan 0.000 0.613 273 H N 3.178 122.172 119.070 -0.128 0.000 2.975 273 H HA 0.176 4.734 4.556 0.004 0.000 0.303 273 H C -2.167 173.063 175.328 -0.163 0.000 1.023 273 H CA -0.560 55.428 56.048 -0.099 0.000 1.473 273 H CB 0.798 30.570 29.762 0.017 0.000 1.498 273 H HN 0.209 nan 8.280 nan 0.000 0.549 274 P HA -0.027 nan 4.420 nan 0.000 0.276 274 P C -0.082 177.128 177.300 -0.150 0.000 1.235 274 P CA -0.258 62.660 63.100 -0.304 0.000 0.772 274 P CB 1.160 32.641 31.700 -0.366 0.000 0.871 275 M N 1.041 120.615 119.600 -0.044 0.000 2.414 275 M HA 0.150 4.633 4.480 0.004 0.000 0.251 275 M C 0.207 176.499 176.300 -0.014 0.000 1.116 275 M CA 0.731 56.041 55.300 0.017 0.000 1.056 275 M CB -0.884 31.732 32.600 0.026 0.000 1.388 275 M HN 0.439 nan 8.290 nan 0.000 0.487 276 D N -0.894 119.479 120.400 -0.045 0.000 2.738 276 D HA 0.164 4.806 4.640 0.004 0.000 0.308 276 D C 0.419 176.687 176.300 -0.054 0.000 1.311 276 D CA -0.694 53.283 54.000 -0.039 0.000 0.799 276 D CB 0.316 41.101 40.800 -0.025 0.000 1.332 276 D HN 0.062 nan 8.370 nan 0.000 0.441 277 I N -1.675 118.870 120.570 -0.042 0.000 3.111 277 I HA 0.131 4.304 4.170 0.004 0.000 0.272 277 I C 1.081 177.170 176.117 -0.045 0.000 1.268 277 I CA 0.368 61.641 61.300 -0.044 0.000 1.467 277 I CB -0.333 37.648 38.000 -0.030 0.000 1.087 277 I HN 0.251 nan 8.210 nan 0.000 0.467 278 L N 1.796 122.995 121.223 -0.041 0.000 2.478 278 L HA 0.236 4.578 4.340 0.004 0.000 0.223 278 L C 1.720 178.561 176.870 -0.047 0.000 1.140 278 L CA 0.890 55.707 54.840 -0.038 0.000 0.842 278 L CB -0.552 41.489 42.059 -0.028 0.000 0.953 278 L HN 0.667 nan 8.230 nan 0.000 0.452 279 G N -0.481 108.282 108.800 -0.062 0.000 2.148 279 G HA2 -0.218 3.744 3.960 0.004 0.000 0.203 279 G HA3 -0.218 3.744 3.960 0.004 0.000 0.203 279 G C 0.271 175.129 174.900 -0.070 0.000 0.993 279 G CA -0.032 45.022 45.100 -0.076 0.000 0.661 279 G HN 0.209 nan 8.290 nan 0.000 0.518 280 T N 1.264 115.784 114.554 -0.056 0.000 2.853 280 T HA 0.392 4.744 4.350 0.004 0.000 0.298 280 T C 0.987 175.658 174.700 -0.047 0.000 0.978 280 T CA 0.460 62.535 62.100 -0.041 0.000 1.152 280 T CB 0.824 69.676 68.868 -0.026 0.000 0.914 280 T HN 0.435 nan 8.240 nan 0.000 0.539 281 c N 2.596 121.173 118.600 -0.037 0.000 2.443 281 c HA 0.559 5.131 4.570 0.004 0.000 0.369 281 c C 2.303 176.402 174.090 0.014 0.000 1.241 281 c CA -0.561 55.752 56.329 -0.027 0.000 2.413 281 c CB 0.429 42.926 42.510 -0.023 0.000 2.451 281 c HN 1.080 nan 8.230 nan 0.000 0.595 282 A N 1.357 124.204 122.820 0.046 0.000 1.940 282 A HA -0.110 4.212 4.320 0.004 0.000 0.219 282 A C 1.795 179.407 177.584 0.047 0.000 1.176 282 A CA 2.699 54.768 52.037 0.053 0.000 0.631 282 A CB -0.733 18.298 19.000 0.052 0.000 0.814 282 A HN 1.008 nan 8.150 nan 0.000 0.446 283 T N -3.391 111.210 114.554 0.078 0.000 3.166 283 T HA 0.433 4.786 4.350 0.004 0.000 0.182 283 T C 0.272 175.001 174.700 0.049 0.000 0.810 283 T CA 0.051 62.209 62.100 0.097 0.000 1.441 283 T CB 0.158 69.173 68.868 0.246 0.000 2.201 283 T HN 0.370 nan 8.240 nan 0.000 0.414 284 E N 0.205 120.427 120.200 0.037 0.000 2.369 284 E HA 0.376 4.729 4.350 0.004 0.000 0.270 284 E C 0.666 177.256 176.600 -0.016 0.000 0.909 284 E CA -0.772 55.625 56.400 -0.006 0.000 0.775 284 E CB 2.330 32.014 29.700 -0.027 0.000 1.270 284 E HN 0.388 nan 8.360 nan 0.000 0.445 285 Q N 0.479 120.258 119.800 -0.035 0.000 2.096 285 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 285 Q C 2.075 178.049 176.000 -0.045 0.000 0.982 285 Q CA 2.306 58.083 55.803 -0.045 0.000 0.850 285 Q CB -0.067 28.634 28.738 -0.063 0.000 0.901 285 Q HN 0.604 nan 8.270 nan 0.000 0.422 286 S N 0.154 115.818 115.700 -0.060 0.000 2.402 286 S HA -0.086 4.386 4.470 0.004 0.000 0.229 286 S C 1.737 176.303 174.600 -0.057 0.000 1.021 286 S CA 0.592 58.755 58.200 -0.062 0.000 0.974 286 S CB -0.150 63.002 63.200 -0.079 0.000 0.800 286 S HN 0.276 nan 8.310 nan 0.000 0.484 287 R N 0.098 120.545 120.500 -0.087 0.000 2.115 287 R HA 0.072 4.414 4.340 0.004 0.000 0.226 287 R C 2.750 179.008 176.300 -0.070 0.000 1.100 287 R CA 1.032 57.021 56.100 -0.186 0.000 0.980 287 R CB -0.973 29.095 30.300 -0.387 0.000 0.875 287 R HN 0.576 nan 8.270 nan 0.000 0.445 288 c N 1.141 119.762 118.600 0.036 0.000 2.413 288 c HA -0.082 4.490 4.570 0.004 0.000 0.276 288 c C 2.474 176.662 174.090 0.163 0.000 1.236 288 c CA 0.826 57.228 56.329 0.122 0.000 1.735 288 c CB -0.966 41.575 42.510 0.050 0.000 2.031 288 c HN 0.448 nan 8.230 nan 0.000 0.474 289 L N 0.358 121.637 121.223 0.093 0.000 2.017 289 L HA -0.147 4.195 4.340 0.004 0.000 0.208 289 L C 3.001 179.969 176.870 0.163 0.000 1.073 289 L CA 2.042 56.960 54.840 0.130 0.000 0.745 289 L CB -0.886 41.212 42.059 0.066 0.000 0.894 289 L HN 0.411 nan 8.230 nan 0.000 0.432 290 R N 0.234 120.791 120.500 0.094 0.000 2.096 290 R HA -0.219 4.123 4.340 0.004 0.000 0.240 290 R C 2.284 178.648 176.300 0.107 0.000 1.139 290 R CA 1.719 57.865 56.100 0.078 0.000 0.952 290 R CB -0.239 30.072 30.300 0.017 0.000 0.854 290 R HN 0.372 nan 8.270 nan 0.000 0.436 291 A N -0.271 122.652 122.820 0.171 0.000 1.930 291 A HA -0.192 4.130 4.320 0.004 0.000 0.217 291 A C 1.968 179.707 177.584 0.257 0.000 1.175 291 A CA 1.172 53.365 52.037 0.260 0.000 0.627 291 A CB -0.795 18.455 19.000 0.415 0.000 0.815 291 A HN 0.609 nan 8.150 nan 0.000 0.443 292 Y N 0.719 121.137 120.300 0.196 0.000 2.097 292 Y HA -0.195 4.358 4.550 0.004 0.000 0.282 292 Y C 1.915 177.728 175.900 -0.145 0.000 1.152 292 Y CA 2.085 60.199 58.100 0.023 0.000 1.136 292 Y CB -0.340 38.180 38.460 0.100 0.000 0.975 292 Y HN 0.205 nan 8.280 nan 0.000 0.498 293 L N -0.440 120.670 121.223 -0.188 0.000 2.201 293 L HA -0.108 4.234 4.340 0.004 0.000 0.212 293 L C 2.604 179.216 176.870 -0.429 0.000 1.105 293 L CA 0.970 55.527 54.840 -0.473 0.000 0.775 293 L CB -1.106 40.785 42.059 -0.279 0.000 0.913 293 L HN 0.418 nan 8.230 nan 0.000 0.440 294 G N 0.040 108.737 108.800 -0.172 0.000 2.535 294 G HA2 -0.163 3.799 3.960 0.004 0.000 0.218 294 G HA3 -0.163 3.799 3.960 0.004 0.000 0.218 294 G C 1.524 176.343 174.900 -0.135 0.000 1.122 294 G CA 0.343 45.394 45.100 -0.081 0.000 0.769 294 G HN 0.307 nan 8.290 nan 0.000 0.549 295 L N 0.106 121.163 121.223 -0.276 0.000 2.446 295 L HA 0.306 4.648 4.340 0.004 0.000 0.219 295 L C 0.810 177.502 176.870 -0.296 0.000 1.116 295 L CA -0.214 54.455 54.840 -0.285 0.000 0.844 295 L CB 0.010 41.825 42.059 -0.407 0.000 0.970 295 L HN 0.098 nan 8.230 nan 0.000 0.457 296 I N 0.987 121.329 120.570 -0.379 0.000 2.505 296 I HA 0.092 4.265 4.170 0.004 0.000 0.287 296 I C 1.292 177.340 176.117 -0.115 0.000 1.104 296 I CA 0.652 61.760 61.300 -0.321 0.000 1.387 296 I CB 0.273 37.951 38.000 -0.537 0.000 1.404 296 I HN 0.315 nan 8.210 nan 0.000 0.528 297 G N 3.603 112.351 108.800 -0.087 0.000 2.179 297 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 297 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 297 G C 0.306 175.189 174.900 -0.028 0.000 0.990 297 G CA 0.144 45.229 45.100 -0.025 0.000 0.646 297 G HN 0.732 nan 8.290 nan 0.000 0.517 298 T N -2.373 112.143 114.554 -0.064 0.000 2.849 298 T HA 0.745 5.097 4.350 0.004 0.000 0.276 298 T C 1.787 176.446 174.700 -0.068 0.000 0.971 298 T CA 0.563 62.631 62.100 -0.054 0.000 0.949 298 T CB 1.497 70.328 68.868 -0.062 0.000 1.093 298 T HN 1.373 nan 8.240 nan 0.000 0.545 299 A N 0.078 122.863 122.820 -0.058 0.000 2.125 299 A HA 0.166 4.489 4.320 0.004 0.000 0.219 299 A C 1.656 179.176 177.584 -0.107 0.000 1.156 299 A CA 0.851 52.846 52.037 -0.070 0.000 0.671 299 A CB -0.863 18.101 19.000 -0.060 0.000 0.794 299 A HN 0.796 nan 8.150 nan 0.000 0.459 300 M N 0.889 120.413 119.600 -0.128 0.000 3.136 300 M HA 0.129 4.611 4.480 0.004 0.000 0.240 300 M C -0.789 175.371 176.300 -0.233 0.000 1.138 300 M CA -0.058 55.137 55.300 -0.175 0.000 0.866 300 M CB 0.718 33.233 32.600 -0.142 0.000 1.340 300 M HN -0.004 nan 8.290 nan 0.000 0.539 301 T N 4.178 118.600 114.554 -0.221 0.000 2.727 301 T HA 0.278 4.630 4.350 0.004 0.000 0.295 301 T C -2.201 172.315 174.700 -0.307 0.000 0.915 301 T CA -0.829 61.120 62.100 -0.252 0.000 1.066 301 T CB 0.351 69.111 68.868 -0.180 0.000 0.891 301 T HN 0.277 nan 8.240 nan 0.000 0.516 302 P HA 0.438 nan 4.420 nan 0.000 0.279 302 P C -0.570 176.568 177.300 -0.269 0.000 1.252 302 P CA -0.686 62.199 63.100 -0.358 0.000 0.811 302 P CB 1.057 32.576 31.700 -0.300 0.000 1.035 303 N N 0.072 118.657 118.700 -0.191 0.000 2.708 303 N HA 0.367 5.109 4.740 0.004 0.000 0.257 303 N C -1.306 174.102 175.510 -0.170 0.000 1.373 303 N CA -0.733 52.216 53.050 -0.167 0.000 0.843 303 N CB 0.608 39.058 38.487 -0.062 0.000 1.503 303 N HN 0.099 nan 8.380 nan 0.000 0.504 304 F N 0.817 120.806 119.950 0.066 0.000 2.607 304 F HA 0.026 4.555 4.527 0.003 0.000 0.374 304 F C 1.825 177.641 175.800 0.027 0.000 1.104 304 F CA -0.096 57.934 58.000 0.051 0.000 1.296 304 F CB 0.348 39.377 39.000 0.047 0.000 1.085 304 F HN 0.223 nan 8.300 nan 0.000 0.584 305 V N 1.185 121.215 119.914 0.193 0.000 2.788 305 V HA -0.067 4.055 4.120 0.004 0.000 0.251 305 V C 0.775 176.930 176.094 0.102 0.000 1.068 305 V CA 1.365 63.729 62.300 0.107 0.000 1.090 305 V CB 0.178 32.047 31.823 0.076 0.000 0.710 305 V HN 0.739 nan 8.190 nan 0.000 0.467 306 S N 0.156 115.932 115.700 0.125 0.000 2.595 306 S HA 0.346 4.818 4.470 0.004 0.000 0.281 306 S C 0.375 175.004 174.600 0.048 0.000 1.117 306 S CA -0.321 57.923 58.200 0.073 0.000 0.873 306 S CB 1.619 64.853 63.200 0.057 0.000 1.108 306 S HN 0.438 nan 8.310 nan 0.000 0.477 307 N N 1.597 120.308 118.700 0.019 0.000 2.336 307 N HA 0.003 4.746 4.740 0.004 0.000 0.189 307 N C 0.962 176.457 175.510 -0.025 0.000 1.113 307 N CA 0.840 53.883 53.050 -0.012 0.000 0.858 307 N CB -0.024 38.458 38.487 -0.009 0.000 0.970 307 N HN 0.478 nan 8.380 nan 0.000 0.471 308 V N -3.646 116.262 119.914 -0.010 0.000 3.528 308 V HA 0.408 4.530 4.120 0.004 0.000 0.294 308 V C -0.188 175.900 176.094 -0.010 0.000 1.404 308 V CA -0.203 62.089 62.300 -0.013 0.000 1.065 308 V CB -1.437 30.384 31.823 -0.005 0.000 0.904 308 V HN 0.367 nan 8.190 nan 0.000 0.435 309 N N -0.933 117.766 118.700 -0.001 0.000 2.853 309 N HA 0.376 5.118 4.740 0.004 0.000 0.258 309 N C 0.147 175.681 175.510 0.040 0.000 1.444 309 N CA 0.181 53.239 53.050 0.014 0.000 0.837 309 N CB 1.069 39.572 38.487 0.027 0.000 1.489 309 N HN 0.022 nan 8.380 nan 0.000 0.529 310 T N -3.245 111.356 114.554 0.079 0.000 3.176 310 T HA 0.311 4.663 4.350 0.004 0.000 0.263 310 T C -0.190 174.692 174.700 0.304 0.000 1.021 310 T CA -0.377 61.840 62.100 0.195 0.000 0.905 310 T CB -0.740 68.211 68.868 0.138 0.000 1.057 310 T HN 0.385 nan 8.240 nan 0.000 0.558 311 S N 1.177 116.991 115.700 0.190 0.000 2.572 311 S HA 0.464 4.937 4.470 0.004 0.000 0.279 311 S C -0.087 174.603 174.600 0.150 0.000 1.341 311 S CA -0.588 57.688 58.200 0.127 0.000 1.043 311 S CB 1.402 64.644 63.200 0.070 0.000 0.887 311 S HN 0.463 nan 8.310 nan 0.000 0.516 312 V N 1.142 121.089 119.914 0.055 0.000 2.962 312 V HA 0.952 5.074 4.120 0.004 0.000 0.313 312 V C -0.674 175.463 176.094 0.071 0.000 1.099 312 V CA -0.221 62.070 62.300 -0.014 0.000 0.971 312 V CB 1.752 33.486 31.823 -0.150 0.000 1.028 312 V HN 1.135 nan 8.190 nan 0.000 0.430 313 A N 4.630 127.442 122.820 -0.015 0.000 2.586 313 A HA 0.780 5.102 4.320 0.004 0.000 0.290 313 A C -1.552 175.824 177.584 -0.345 0.000 1.086 313 A CA -0.778 51.186 52.037 -0.122 0.000 0.665 313 A CB 1.128 20.100 19.000 -0.046 0.000 1.279 313 A HN 0.939 nan 8.150 nan 0.000 0.423 314 L N 0.378 121.276 121.223 -0.542 0.000 2.456 314 L HA 0.495 4.837 4.340 0.004 0.000 0.257 314 L C 1.057 177.782 176.870 -0.242 0.000 1.162 314 L CA -0.407 54.154 54.840 -0.466 0.000 0.808 314 L CB 1.250 42.983 42.059 -0.545 0.000 1.136 314 L HN 0.652 nan 8.230 nan 0.000 0.466 315 S N 1.198 116.783 115.700 -0.192 0.000 3.363 315 S HA 0.395 4.867 4.470 0.004 0.000 0.267 315 S C -0.484 174.053 174.600 -0.104 0.000 1.288 315 S CA -0.719 57.409 58.200 -0.120 0.000 0.948 315 S CB -0.872 62.270 63.200 -0.097 0.000 1.397 315 S HN 0.670 nan 8.310 nan 0.000 0.493 316 c N 1.099 119.643 118.600 -0.093 0.000 3.306 316 c HA 0.893 5.465 4.570 0.004 0.000 0.335 316 c C -0.414 173.647 174.090 -0.049 0.000 1.382 316 c CA -0.680 55.605 56.329 -0.073 0.000 1.254 316 c CB 1.049 43.505 42.510 -0.090 0.000 1.555 316 c HN 0.502 nan 8.230 nan 0.000 0.463 317 T N -1.123 113.411 114.554 -0.034 0.000 2.901 317 T HA 0.549 4.902 4.350 0.004 0.000 0.293 317 T C 0.002 174.695 174.700 -0.012 0.000 1.084 317 T CA -0.281 61.808 62.100 -0.018 0.000 1.008 317 T CB 1.391 70.251 68.868 -0.014 0.000 1.170 317 T HN 0.983 nan 8.240 nan 0.000 0.509 318 c N 2.552 121.151 118.600 -0.002 0.000 2.780 318 c HA 0.395 4.967 4.570 0.004 0.000 0.287 318 c C 1.191 175.281 174.090 0.000 0.000 1.288 318 c CA -0.506 55.824 56.329 0.001 0.000 1.713 318 c CB -1.716 40.799 42.510 0.009 0.000 1.955 318 c HN 0.628 nan 8.230 nan 0.000 0.613 319 R N 0.738 121.237 120.500 -0.002 0.000 2.694 319 R HA 0.365 4.707 4.340 0.004 0.000 0.268 319 R C 1.193 177.491 176.300 -0.003 0.000 1.061 319 R CA 1.029 57.128 56.100 -0.002 0.000 1.133 319 R CB 0.067 30.366 30.300 -0.002 0.000 1.020 319 R HN 0.463 nan 8.270 nan 0.000 0.475 320 G N 1.143 109.942 108.800 -0.002 0.000 2.314 320 G HA2 -0.276 3.686 3.960 0.004 0.000 0.292 320 G HA3 -0.276 3.686 3.960 0.004 0.000 0.292 320 G C 0.440 175.339 174.900 -0.002 0.000 1.059 320 G CA 0.586 45.685 45.100 -0.002 0.000 0.982 320 G HN 0.580 nan 8.290 nan 0.000 0.505 321 S N -1.279 114.421 115.700 0.000 0.000 2.527 321 S HA 0.459 4.931 4.470 0.004 0.000 0.227 321 S C 2.214 176.816 174.600 0.004 0.000 1.059 321 S CA 1.400 59.601 58.200 0.002 0.000 0.919 321 S CB -0.056 63.146 63.200 0.003 0.000 0.805 321 S HN 2.285 nan 8.310 nan 0.000 0.500 322 G N 2.732 111.534 108.800 0.004 0.000 2.583 322 G HA2 -0.371 3.591 3.960 0.004 0.000 0.292 322 G HA3 -0.371 3.591 3.960 0.004 0.000 0.292 322 G C 0.418 175.321 174.900 0.006 0.000 1.203 322 G CA 0.458 45.561 45.100 0.004 0.000 0.987 322 G HN 0.484 nan 8.290 nan 0.000 0.554 323 N N 0.509 119.213 118.700 0.006 0.000 2.588 323 N HA -0.048 4.695 4.740 0.004 0.000 0.190 323 N C 1.552 177.067 175.510 0.009 0.000 1.094 323 N CA 1.004 54.059 53.050 0.007 0.000 0.921 323 N CB 0.037 38.528 38.487 0.008 0.000 0.959 323 N HN 0.412 nan 8.380 nan 0.000 0.448 324 L N 0.514 121.743 121.223 0.010 0.000 2.928 324 L HA 0.131 4.473 4.340 0.004 0.000 0.246 324 L C 1.831 178.708 176.870 0.012 0.000 1.239 324 L CA -0.175 54.672 54.840 0.013 0.000 1.035 324 L CB 0.470 42.536 42.059 0.013 0.000 1.360 324 L HN -0.088 nan 8.230 nan 0.000 0.529 325 Q N 0.884 120.690 119.800 0.010 0.000 2.050 325 Q HA -0.205 4.137 4.340 0.004 0.000 0.202 325 Q C 1.849 177.857 176.000 0.013 0.000 0.980 325 Q CA 1.906 57.715 55.803 0.010 0.000 0.840 325 Q CB 0.193 28.935 28.738 0.007 0.000 0.898 325 Q HN 0.494 nan 8.270 nan 0.000 0.424 326 E N -0.378 119.830 120.200 0.013 0.000 2.046 326 E HA -0.207 4.145 4.350 0.004 0.000 0.190 326 E C 1.892 178.507 176.600 0.025 0.000 0.982 326 E CA 1.041 57.450 56.400 0.015 0.000 0.800 326 E CB -0.084 29.624 29.700 0.013 0.000 0.756 326 E HN 0.472 nan 8.360 nan 0.000 0.449 327 E N 0.726 120.943 120.200 0.027 0.000 2.097 327 E HA -0.249 4.104 4.350 0.004 0.000 0.196 327 E C 2.064 178.688 176.600 0.039 0.000 1.000 327 E CA 1.581 58.002 56.400 0.035 0.000 0.804 327 E CB -0.380 29.339 29.700 0.032 0.000 0.740 327 E HN 0.242 nan 8.360 nan 0.000 0.454 328 c N 0.642 119.261 118.600 0.030 0.000 2.432 328 c HA -0.091 4.481 4.570 0.004 0.000 0.277 328 c C 2.383 176.501 174.090 0.047 0.000 1.249 328 c CA 1.498 57.845 56.329 0.030 0.000 1.725 328 c CB -1.026 41.494 42.510 0.017 0.000 2.028 328 c HN 0.559 nan 8.230 nan 0.000 0.477 329 E N -0.289 119.935 120.200 0.040 0.000 2.208 329 E HA -0.204 4.148 4.350 0.004 0.000 0.193 329 E C 2.020 178.660 176.600 0.066 0.000 0.988 329 E CA 1.211 57.637 56.400 0.043 0.000 0.828 329 E CB -0.273 29.436 29.700 0.015 0.000 0.763 329 E HN 0.739 nan 8.360 nan 0.000 0.478 330 M N 0.703 120.344 119.600 0.069 0.000 2.117 330 M HA -0.167 4.315 4.480 0.004 0.000 0.262 330 M C 2.124 178.522 176.300 0.163 0.000 1.065 330 M CA 1.166 56.524 55.300 0.097 0.000 1.114 330 M CB 0.040 32.687 32.600 0.078 0.000 1.361 330 M HN 0.169 nan 8.290 nan 0.000 0.408 331 L N 0.565 121.878 121.223 0.149 0.000 2.027 331 L HA -0.152 4.190 4.340 0.004 0.000 0.206 331 L C 1.978 179.050 176.870 0.337 0.000 1.074 331 L CA 2.005 56.969 54.840 0.207 0.000 0.745 331 L CB -0.862 41.272 42.059 0.125 0.000 0.898 331 L HN 0.379 nan 8.230 nan 0.000 0.433 332 E N -0.525 119.818 120.200 0.239 0.000 2.097 332 E HA -0.218 4.134 4.350 0.004 0.000 0.196 332 E C 2.028 178.846 176.600 0.362 0.000 1.000 332 E CA 1.076 57.636 56.400 0.267 0.000 0.804 332 E CB -0.555 29.233 29.700 0.146 0.000 0.740 332 E HN 0.706 nan 8.360 nan 0.000 0.454 333 G N 0.497 109.462 108.800 0.274 0.000 2.462 333 G HA2 -0.263 3.699 3.960 0.004 0.000 0.220 333 G HA3 -0.263 3.699 3.960 0.004 0.000 0.220 333 G C 1.268 176.311 174.900 0.239 0.000 1.121 333 G CA 0.171 45.418 45.100 0.246 0.000 0.758 333 G HN 0.188 nan 8.290 nan 0.000 0.559 334 F N 0.005 120.028 119.950 0.121 0.000 2.408 334 F HA 0.116 4.645 4.527 0.004 0.000 0.300 334 F C 1.742 177.439 175.800 -0.172 0.000 1.090 334 F CA 0.933 58.901 58.000 -0.054 0.000 1.427 334 F CB 0.107 39.058 39.000 -0.082 0.000 1.070 334 F HN 0.158 nan 8.300 nan 0.000 0.549 335 F N -1.901 118.205 119.950 0.259 0.000 2.602 335 F HA 0.038 4.567 4.527 0.003 0.000 0.284 335 F C 2.527 178.367 175.800 0.065 0.000 1.111 335 F CA 0.762 58.873 58.000 0.185 0.000 1.405 335 F CB -0.769 38.344 39.000 0.188 0.000 1.121 335 F HN -0.116 nan 8.300 nan 0.000 0.603 336 S N -1.465 114.404 115.700 0.282 0.000 2.456 336 S HA -0.013 4.460 4.470 0.004 0.000 0.224 336 S C 0.533 175.075 174.600 -0.096 0.000 1.035 336 S CA 0.719 59.003 58.200 0.140 0.000 0.940 336 S CB -0.460 62.908 63.200 0.280 0.000 0.799 336 S HN 0.387 nan 8.310 nan 0.000 0.508 337 H N 1.115 120.187 119.070 0.003 0.000 2.591 337 H HA 0.476 5.035 4.556 0.004 0.000 0.241 337 H C -0.890 174.362 175.328 -0.126 0.000 1.292 337 H CA -0.425 55.597 56.048 -0.044 0.000 1.022 337 H CB -0.138 29.613 29.762 -0.018 0.000 1.875 337 H HN 0.482 nan 8.280 nan 0.000 0.570 338 N N 1.174 119.790 118.700 -0.141 0.000 2.626 338 N HA 0.144 4.886 4.740 0.004 0.000 0.242 338 N C -2.112 173.253 175.510 -0.243 0.000 1.005 338 N CA -2.098 50.777 53.050 -0.292 0.000 0.905 338 N CB 1.409 39.603 38.487 -0.488 0.000 1.128 338 N HN -0.015 nan 8.380 nan 0.000 0.512 339 P HA -0.138 nan 4.420 nan 0.000 0.218 339 P C 1.499 178.701 177.300 -0.162 0.000 1.148 339 P CA 0.552 63.561 63.100 -0.152 0.000 0.822 339 P CB 0.163 31.790 31.700 -0.122 0.000 0.784 340 c N -0.800 117.675 118.600 -0.209 0.000 2.436 340 c HA -0.094 4.478 4.570 0.004 0.000 0.277 340 c C 2.459 176.440 174.090 -0.181 0.000 1.241 340 c CA 0.650 56.868 56.329 -0.185 0.000 1.721 340 c CB -1.827 40.553 42.510 -0.217 0.000 2.043 340 c HN 0.110 nan 8.230 nan 0.000 0.472 341 L N 1.413 122.492 121.223 -0.240 0.000 2.017 341 L HA -0.039 4.304 4.340 0.004 0.000 0.208 341 L C 2.670 179.427 176.870 -0.189 0.000 1.073 341 L CA 2.820 57.529 54.840 -0.218 0.000 0.745 341 L CB -1.322 40.587 42.059 -0.250 0.000 0.894 341 L HN 0.429 nan 8.230 nan 0.000 0.432 342 T N -0.758 113.695 114.554 -0.168 0.000 2.684 342 T HA -0.226 4.126 4.350 0.004 0.000 0.267 342 T C 1.745 176.389 174.700 -0.094 0.000 1.036 342 T CA 1.727 63.753 62.100 -0.123 0.000 1.148 342 T CB -0.212 68.589 68.868 -0.111 0.000 0.863 342 T HN 0.402 nan 8.240 nan 0.000 0.436 343 E N 1.304 121.448 120.200 -0.094 0.000 2.152 343 E HA 0.083 4.435 4.350 0.004 0.000 0.192 343 E C 2.166 178.726 176.600 -0.067 0.000 0.983 343 E CA 1.145 57.504 56.400 -0.069 0.000 0.818 343 E CB -0.555 29.105 29.700 -0.066 0.000 0.758 343 E HN 0.408 nan 8.360 nan 0.000 0.467 344 A N 0.672 123.442 122.820 -0.085 0.000 1.902 344 A HA -0.139 4.183 4.320 0.004 0.000 0.217 344 A C 2.339 179.881 177.584 -0.070 0.000 1.181 344 A CA 1.557 53.547 52.037 -0.078 0.000 0.623 344 A CB -0.683 18.269 19.000 -0.080 0.000 0.818 344 A HN 0.366 nan 8.150 nan 0.000 0.443 345 I N -0.491 120.031 120.570 -0.081 0.000 2.252 345 I HA -0.239 3.934 4.170 0.004 0.000 0.245 345 I C 2.978 179.095 176.117 0.000 0.000 1.102 345 I CA 0.975 62.252 61.300 -0.039 0.000 1.385 345 I CB -0.342 37.623 38.000 -0.058 0.000 1.064 345 I HN 0.359 nan 8.210 nan 0.000 0.414 346 A N 0.804 123.618 122.820 -0.010 0.000 1.902 346 A HA -0.167 4.155 4.320 0.004 0.000 0.217 346 A C 2.548 180.135 177.584 0.005 0.000 1.181 346 A CA 1.834 53.874 52.037 0.005 0.000 0.623 346 A CB -0.832 18.164 19.000 -0.006 0.000 0.818 346 A HN 0.427 nan 8.150 nan 0.000 0.443 347 A N -0.105 122.707 122.820 -0.013 0.000 1.908 347 A HA -0.192 4.131 4.320 0.004 0.000 0.218 347 A C 2.087 179.668 177.584 -0.005 0.000 1.181 347 A CA 2.459 54.491 52.037 -0.009 0.000 0.627 347 A CB -0.412 18.567 19.000 -0.036 0.000 0.818 347 A HN 0.446 nan 8.150 nan 0.000 0.445 348 K N -0.277 120.091 120.400 -0.053 0.000 2.097 348 K HA 0.024 4.347 4.320 0.004 0.000 0.205 348 K C 1.919 178.417 176.600 -0.171 0.000 1.050 348 K CA 1.770 57.972 56.287 -0.141 0.000 0.938 348 K CB -0.449 31.964 32.500 -0.145 0.000 0.718 348 K HN 0.512 nan 8.250 nan 0.000 0.442 349 M N -0.110 119.478 119.600 -0.020 0.000 2.117 349 M HA -0.132 4.351 4.480 0.004 0.000 0.262 349 M C 2.231 178.588 176.300 0.095 0.000 1.065 349 M CA 1.631 56.974 55.300 0.072 0.000 1.114 349 M CB -0.264 32.382 32.600 0.077 0.000 1.361 349 M HN 0.090 nan 8.290 nan 0.000 0.408 350 R N -0.380 120.166 120.500 0.077 0.000 2.083 350 R HA -0.176 4.166 4.340 0.004 0.000 0.237 350 R C 2.136 178.514 176.300 0.130 0.000 1.137 350 R CA 1.783 57.939 56.100 0.092 0.000 0.951 350 R CB -0.653 29.691 30.300 0.073 0.000 0.851 350 R HN 0.275 nan 8.270 nan 0.000 0.434 351 F N 1.205 121.140 119.950 -0.024 0.000 2.065 351 F HA -0.298 4.231 4.527 0.003 0.000 0.298 351 F C 2.034 177.907 175.800 0.122 0.000 1.112 351 F CA 2.009 60.003 58.000 -0.009 0.000 1.212 351 F CB -0.525 38.405 39.000 -0.116 0.000 0.975 351 F HN 0.129 nan 8.300 nan 0.000 0.476 352 H N -1.224 117.902 119.070 0.093 0.000 2.352 352 H HA -0.152 4.406 4.556 0.004 0.000 0.299 352 H C 2.533 178.007 175.328 0.244 0.000 1.097 352 H CA 1.105 57.249 56.048 0.160 0.000 1.311 352 H CB -0.330 29.499 29.762 0.111 0.000 1.377 352 H HN 0.243 nan 8.280 nan 0.000 0.504 353 S N 0.577 116.442 115.700 0.275 0.000 2.359 353 S HA -0.241 4.231 4.470 0.004 0.000 0.223 353 S C 2.066 176.747 174.600 0.135 0.000 1.039 353 S CA 1.610 59.918 58.200 0.181 0.000 1.042 353 S CB -0.218 63.048 63.200 0.110 0.000 0.915 353 S HN 0.484 nan 8.310 nan 0.000 0.439 354 Q N 0.020 119.853 119.800 0.056 0.000 2.123 354 Q HA 0.011 4.354 4.340 0.004 0.000 0.199 354 Q C 2.202 178.171 176.000 -0.051 0.000 0.966 354 Q CA 0.728 56.534 55.803 0.005 0.000 0.845 354 Q CB -0.281 28.456 28.738 -0.002 0.000 0.907 354 Q HN 0.285 nan 8.270 nan 0.000 0.439 355 L N -0.123 120.999 121.223 -0.167 0.000 2.013 355 L HA -0.187 4.155 4.340 0.004 0.000 0.212 355 L C 1.844 178.657 176.870 -0.096 0.000 1.073 355 L CA 1.829 56.538 54.840 -0.218 0.000 0.753 355 L CB -0.555 41.296 42.059 -0.347 0.000 0.890 355 L HN 0.147 nan 8.230 nan 0.000 0.432 356 F N -0.594 119.318 119.950 -0.062 0.000 2.259 356 F HA -0.064 4.465 4.527 0.003 0.000 0.298 356 F C 2.023 177.792 175.800 -0.051 0.000 1.088 356 F CA 0.777 58.737 58.000 -0.068 0.000 1.358 356 F CB -0.505 38.455 39.000 -0.068 0.000 1.040 356 F HN 0.212 nan 8.300 nan 0.000 0.505 357 S N 0.000 115.780 115.700 0.133 0.000 2.498 357 S HA 0.000 4.472 4.470 0.004 0.000 0.327 357 S CA 0.000 58.246 58.200 0.078 0.000 1.107 357 S CB 0.000 63.237 63.200 0.061 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517