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 3eaq_1_B DATA FIRST_RESID 211 DATA SEQUENCE VTYEEEAVPA PVRGRLEVLS DLLYVASPDR AMVFTRTKAE TEEIAQGLLR DATA SEQUENCE LGHPAQALHG DLSQGERERV LGAFRQGEVR VLVATDVAAR GLDIPQVDLV DATA SEQUENCE VHYRLPDRAE AYQHRSGRTG RAGRGGRVVL LYGPRERRDV EALERAVGRR DATA SEQUENCE FKRVNPPTPE EVLEAKWRHL LARLARVPEK DYRLYQDFAG RLFAEGRVEV DATA SEQUENCE VAALLALLL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.842 176.094 -0.421 0.000 1.182 211 V CA 0.000 62.003 62.300 -0.494 0.000 1.235 211 V CB 0.000 31.641 31.823 -0.303 0.000 1.184 212 T N 0.356 114.617 114.554 -0.489 0.000 3.019 212 T HA 0.175 4.528 4.350 0.004 0.000 0.247 212 T C 0.753 175.372 174.700 -0.135 0.000 0.992 212 T CA 0.594 62.568 62.100 -0.211 0.000 1.036 212 T CB 0.075 68.890 68.868 -0.088 0.000 1.063 212 T HN 0.672 nan 8.240 nan 0.000 0.476 213 Y N 2.626 122.959 120.300 0.055 0.000 2.452 213 Y HA 0.491 5.044 4.550 0.004 0.000 0.355 213 Y C 0.429 176.372 175.900 0.072 0.000 1.266 213 Y CA -1.781 56.353 58.100 0.057 0.000 1.514 213 Y CB -0.134 38.359 38.460 0.054 0.000 1.363 213 Y HN 0.047 nan 8.280 nan 0.000 0.677 214 E N 0.082 120.525 120.200 0.405 0.000 2.277 214 E HA 0.302 4.654 4.350 0.004 0.000 0.274 214 E C -1.424 175.355 176.600 0.298 0.000 1.022 214 E CA -0.591 55.981 56.400 0.288 0.000 0.853 214 E CB 0.768 30.571 29.700 0.171 0.000 1.086 214 E HN 0.700 nan 8.360 nan 0.000 0.397 215 E N 2.628 122.989 120.200 0.268 0.000 2.222 215 E HA 0.357 4.709 4.350 0.004 0.000 0.267 215 E C -1.090 175.611 176.600 0.169 0.000 0.884 215 E CA -0.616 55.903 56.400 0.199 0.000 0.764 215 E CB 2.023 31.887 29.700 0.273 0.000 1.169 215 E HN 0.403 nan 8.360 nan 0.000 0.413 216 E N 0.775 121.033 120.200 0.096 0.000 2.356 216 E HA 0.608 4.961 4.350 0.004 0.000 0.275 216 E C -1.485 175.202 176.600 0.144 0.000 0.904 216 E CA -1.018 55.469 56.400 0.145 0.000 0.757 216 E CB 2.195 31.968 29.700 0.123 0.000 1.232 216 E HN 0.466 nan 8.360 nan 0.000 0.442 217 A N 1.863 124.837 122.820 0.257 0.000 2.303 217 A HA 0.643 4.965 4.320 0.004 0.000 0.320 217 A C -0.843 176.945 177.584 0.340 0.000 1.192 217 A CA -0.548 51.722 52.037 0.388 0.000 0.821 217 A CB 0.743 20.049 19.000 0.510 0.000 1.188 217 A HN 0.287 nan 8.150 nan 0.000 0.492 218 V N 4.731 124.713 119.914 0.112 0.000 2.588 218 V HA 0.478 4.600 4.120 0.004 0.000 0.304 218 V C -2.487 173.298 176.094 -0.515 0.000 1.042 218 V CA -1.722 60.508 62.300 -0.116 0.000 0.877 218 V CB 2.151 33.953 31.823 -0.034 0.000 0.996 218 V HN 0.820 nan 8.190 nan 0.000 0.425 219 P HA 0.477 nan 4.420 nan 0.000 0.280 219 P C -0.897 176.195 177.300 -0.346 0.000 1.244 219 P CA -0.080 62.566 63.100 -0.756 0.000 0.784 219 P CB 1.504 32.942 31.700 -0.436 0.000 0.913 220 A N 5.075 127.726 122.820 -0.282 0.000 2.386 220 A HA 0.782 5.104 4.320 0.004 0.000 0.311 220 A C -2.551 174.973 177.584 -0.101 0.000 1.068 220 A CA -1.803 50.143 52.037 -0.151 0.000 0.743 220 A CB 0.896 19.808 19.000 -0.147 0.000 1.258 220 A HN 0.337 nan 8.150 nan 0.000 0.429 221 P HA 0.194 nan 4.420 nan 0.000 0.275 221 P C -0.069 177.208 177.300 -0.037 0.000 1.266 221 P CA -0.346 62.730 63.100 -0.040 0.000 0.793 221 P CB 0.598 32.286 31.700 -0.020 0.000 1.074 222 V N 3.288 123.189 119.914 -0.021 0.000 2.434 222 V HA -0.068 4.055 4.120 0.004 0.000 0.281 222 V C 1.318 177.404 176.094 -0.012 0.000 1.005 222 V CA 0.608 62.899 62.300 -0.016 0.000 1.089 222 V CB -1.411 30.410 31.823 -0.003 0.000 0.978 222 V HN 0.608 nan 8.190 nan 0.000 0.474 223 R N 3.158 123.646 120.500 -0.020 0.000 3.919 223 R HA -0.143 4.200 4.340 0.004 0.000 0.412 223 R C 0.935 177.245 176.300 0.016 0.000 1.102 223 R CA 0.806 56.907 56.100 0.002 0.000 1.082 223 R CB -2.094 28.214 30.300 0.014 0.000 1.671 223 R HN 0.827 nan 8.270 nan 0.000 0.540 224 G N 0.078 108.878 108.800 0.000 0.000 3.993 224 G HA2 0.187 4.149 3.960 0.004 0.000 0.294 224 G HA3 0.187 4.149 3.960 0.004 0.000 0.294 224 G C 0.901 175.811 174.900 0.017 0.000 1.043 224 G CA -0.471 44.640 45.100 0.019 0.000 0.839 224 G HN 0.096 nan 8.290 nan 0.000 0.516 225 R N -0.486 120.010 120.500 -0.006 0.000 2.148 225 R HA 0.059 4.402 4.340 0.004 0.000 0.227 225 R C 2.200 178.609 176.300 0.180 0.000 1.103 225 R CA 0.370 56.450 56.100 -0.033 0.000 0.983 225 R CB -0.015 30.061 30.300 -0.374 0.000 0.874 225 R HN 0.325 nan 8.270 nan 0.000 0.451 226 L N 1.380 122.736 121.223 0.221 0.000 2.005 226 L HA -0.142 4.201 4.340 0.004 0.000 0.207 226 L C 1.986 178.938 176.870 0.137 0.000 1.072 226 L CA 1.882 56.846 54.840 0.207 0.000 0.744 226 L CB -0.782 41.367 42.059 0.150 0.000 0.895 226 L HN 0.156 nan 8.230 nan 0.000 0.433 227 E N -0.884 119.384 120.200 0.112 0.000 2.153 227 E HA -0.151 4.202 4.350 0.004 0.000 0.194 227 E C 2.056 178.719 176.600 0.104 0.000 0.988 227 E CA 1.347 57.814 56.400 0.110 0.000 0.811 227 E CB 0.195 29.946 29.700 0.085 0.000 0.746 227 E HN 0.399 nan 8.360 nan 0.000 0.466 228 V N 1.320 121.281 119.914 0.077 0.000 2.453 228 V HA -0.227 3.895 4.120 0.004 0.000 0.247 228 V C 2.355 178.488 176.094 0.065 0.000 1.048 228 V CA 1.080 63.413 62.300 0.055 0.000 1.049 228 V CB -0.454 31.377 31.823 0.014 0.000 0.672 228 V HN 0.253 nan 8.190 nan 0.000 0.457 229 L N 0.634 121.907 121.223 0.084 0.000 1.988 229 L HA -0.109 4.234 4.340 0.004 0.000 0.207 229 L C 2.704 179.564 176.870 -0.017 0.000 1.071 229 L CA 2.476 57.346 54.840 0.051 0.000 0.744 229 L CB -1.135 40.980 42.059 0.093 0.000 0.893 229 L HN 0.353 nan 8.230 nan 0.000 0.433 230 S N -0.646 115.067 115.700 0.022 0.000 2.372 230 S HA -0.264 4.208 4.470 0.004 0.000 0.227 230 S C 1.806 176.549 174.600 0.239 0.000 1.044 230 S CA 1.877 60.121 58.200 0.072 0.000 1.050 230 S CB -0.641 62.761 63.200 0.336 0.000 0.901 230 S HN 0.626 nan 8.310 nan 0.000 0.447 231 D N 0.985 121.536 120.400 0.251 0.000 2.149 231 D HA -0.046 4.597 4.640 0.004 0.000 0.198 231 D C 1.936 178.354 176.300 0.196 0.000 0.990 231 D CA 1.002 55.159 54.000 0.261 0.000 0.839 231 D CB -0.452 40.437 40.800 0.148 0.000 0.948 231 D HN 0.409 nan 8.370 nan 0.000 0.460 232 L N -0.021 121.266 121.223 0.106 0.000 2.093 232 L HA -0.114 4.229 4.340 0.004 0.000 0.208 232 L C 2.416 179.318 176.870 0.054 0.000 1.085 232 L CA 0.502 55.383 54.840 0.067 0.000 0.755 232 L CB -0.146 41.931 42.059 0.030 0.000 0.904 232 L HN 0.067 nan 8.230 nan 0.000 0.435 233 L N -1.856 119.355 121.223 -0.020 0.000 1.988 233 L HA -0.250 4.093 4.340 0.004 0.000 0.207 233 L C 2.502 179.432 176.870 0.100 0.000 1.071 233 L CA 1.565 56.335 54.840 -0.116 0.000 0.744 233 L CB -0.737 40.972 42.059 -0.584 0.000 0.893 233 L HN 0.143 nan 8.230 nan 0.000 0.433 234 Y N -0.505 119.964 120.300 0.282 0.000 2.151 234 Y HA -0.279 4.274 4.550 0.005 0.000 0.284 234 Y C 2.531 178.601 175.900 0.283 0.000 1.166 234 Y CA 1.333 59.655 58.100 0.370 0.000 1.163 234 Y CB -0.363 38.239 38.460 0.237 0.000 0.974 234 Y HN -0.064 nan 8.280 nan 0.000 0.511 235 V N -0.905 119.199 119.914 0.316 0.000 2.453 235 V HA -0.249 3.874 4.120 0.004 0.000 0.247 235 V C 2.247 178.448 176.094 0.179 0.000 1.048 235 V CA 1.605 64.025 62.300 0.200 0.000 1.049 235 V CB -1.024 30.876 31.823 0.129 0.000 0.672 235 V HN 0.451 nan 8.190 nan 0.000 0.457 236 A N -1.625 121.285 122.820 0.150 0.000 1.943 236 A HA 0.049 4.371 4.320 0.004 0.000 0.213 236 A C 1.543 179.186 177.584 0.099 0.000 1.181 236 A CA 0.913 53.010 52.037 0.100 0.000 0.653 236 A CB -0.233 18.803 19.000 0.060 0.000 0.833 236 A HN 0.479 nan 8.150 nan 0.000 0.451 237 S N 0.540 116.309 115.700 0.114 0.000 3.524 237 S HA -0.086 4.387 4.470 0.004 0.000 0.377 237 S C -2.283 172.314 174.600 -0.004 0.000 0.949 237 S CA 0.519 58.746 58.200 0.045 0.000 1.264 237 S CB -1.053 62.162 63.200 0.025 0.000 0.918 237 S HN 0.643 nan 8.310 nan 0.000 0.517 238 P HA 0.339 nan 4.420 nan 0.000 0.279 238 P C 0.660 177.932 177.300 -0.047 0.000 1.239 238 P CA -0.511 62.575 63.100 -0.024 0.000 0.789 238 P CB 0.659 32.347 31.700 -0.021 0.000 0.933 239 D N 1.968 122.332 120.400 -0.059 0.000 2.116 239 D HA -0.132 4.511 4.640 0.004 0.000 0.193 239 D C 0.681 176.908 176.300 -0.122 0.000 0.998 239 D CA 1.660 55.606 54.000 -0.090 0.000 0.836 239 D CB 0.127 40.870 40.800 -0.096 0.000 0.951 239 D HN 0.534 nan 8.370 nan 0.000 0.449 240 R N -0.316 120.111 120.500 -0.122 0.000 2.621 240 R HA 0.779 5.121 4.340 0.004 0.000 0.284 240 R C -1.107 175.217 176.300 0.039 0.000 0.998 240 R CA -0.829 55.206 56.100 -0.109 0.000 0.895 240 R CB 2.361 32.363 30.300 -0.497 0.000 1.195 240 R HN -0.050 nan 8.270 nan 0.000 0.450 241 A N 3.136 126.054 122.820 0.163 0.000 2.386 241 A HA 0.727 5.049 4.320 0.004 0.000 0.311 241 A C -1.024 176.564 177.584 0.007 0.000 1.068 241 A CA -0.839 51.235 52.037 0.062 0.000 0.743 241 A CB 2.025 21.000 19.000 -0.042 0.000 1.258 241 A HN 0.777 nan 8.150 nan 0.000 0.429 242 M N 2.899 122.418 119.600 -0.135 0.000 2.197 242 M HA 0.510 4.993 4.480 0.004 0.000 0.301 242 M C -1.822 174.194 176.300 -0.473 0.000 0.987 242 M CA -0.474 54.590 55.300 -0.393 0.000 0.921 242 M CB 1.645 33.969 32.600 -0.459 0.000 1.569 242 M HN 0.412 nan 8.290 nan 0.000 0.431 243 V N 5.655 125.264 119.914 -0.507 0.000 2.370 243 V HA 0.457 4.580 4.120 0.004 0.000 0.283 243 V C -0.767 175.053 176.094 -0.457 0.000 1.023 243 V CA -0.430 61.649 62.300 -0.368 0.000 0.857 243 V CB 1.243 32.901 31.823 -0.274 0.000 0.985 243 V HN 0.656 nan 8.190 nan 0.000 0.443 244 F N 2.607 122.462 119.950 -0.157 0.000 2.394 244 F HA 0.610 5.138 4.527 0.002 0.000 0.340 244 F C 0.812 176.605 175.800 -0.012 0.000 1.105 244 F CA 0.112 58.045 58.000 -0.112 0.000 1.124 244 F CB 1.810 40.718 39.000 -0.154 0.000 1.145 244 F HN 0.399 nan 8.300 nan 0.000 0.505 245 T N 1.715 116.375 114.554 0.177 0.000 2.888 245 T HA 0.340 4.693 4.350 0.004 0.000 0.288 245 T C 0.865 175.650 174.700 0.142 0.000 1.063 245 T CA -0.560 61.624 62.100 0.141 0.000 1.010 245 T CB 2.048 70.933 68.868 0.027 0.000 1.214 245 T HN 0.674 nan 8.240 nan 0.000 0.533 246 R N 0.047 120.619 120.500 0.121 0.000 2.075 246 R HA 0.196 4.538 4.340 0.004 0.000 0.220 246 R C 0.942 177.283 176.300 0.068 0.000 1.118 246 R CA 0.906 57.063 56.100 0.095 0.000 0.986 246 R CB 0.023 30.376 30.300 0.088 0.000 0.884 246 R HN 0.588 nan 8.270 nan 0.000 0.439 247 T N -1.611 112.975 114.554 0.053 0.000 2.888 247 T HA 0.215 4.567 4.350 0.004 0.000 0.288 247 T C 0.484 175.190 174.700 0.010 0.000 1.063 247 T CA -0.711 61.407 62.100 0.030 0.000 1.010 247 T CB 1.599 70.478 68.868 0.019 0.000 1.214 247 T HN 0.272 nan 8.240 nan 0.000 0.533 248 K N 0.942 121.335 120.400 -0.011 0.000 2.103 248 K HA 0.215 4.537 4.320 0.004 0.000 0.204 248 K C 2.218 178.755 176.600 -0.105 0.000 1.052 248 K CA 1.253 57.505 56.287 -0.059 0.000 0.945 248 K CB -0.554 31.880 32.500 -0.110 0.000 0.722 248 K HN 0.437 nan 8.250 nan 0.000 0.443 249 A N 1.472 124.244 122.820 -0.080 0.000 1.972 249 A HA -0.197 4.125 4.320 0.004 0.000 0.219 249 A C 1.955 179.508 177.584 -0.052 0.000 1.169 249 A CA 1.717 53.711 52.037 -0.071 0.000 0.635 249 A CB -0.477 18.497 19.000 -0.044 0.000 0.810 249 A HN 0.476 nan 8.150 nan 0.000 0.446 250 E N -0.559 119.622 120.200 -0.031 0.000 2.007 250 E HA -0.159 4.193 4.350 0.004 0.000 0.194 250 E C 2.372 178.921 176.600 -0.084 0.000 0.999 250 E CA 2.272 58.656 56.400 -0.026 0.000 0.811 250 E CB -0.353 29.357 29.700 0.017 0.000 0.762 250 E HN 0.757 nan 8.360 nan 0.000 0.450 251 T N -1.101 113.404 114.554 -0.082 0.000 2.778 251 T HA -0.241 4.112 4.350 0.004 0.000 0.269 251 T C 1.796 176.437 174.700 -0.098 0.000 1.050 251 T CA 1.671 63.708 62.100 -0.107 0.000 1.137 251 T CB -0.228 68.603 68.868 -0.062 0.000 0.860 251 T HN 0.053 nan 8.240 nan 0.000 0.468 252 E N 1.017 121.162 120.200 -0.091 0.000 2.028 252 E HA -0.070 4.282 4.350 0.004 0.000 0.191 252 E C 2.460 179.015 176.600 -0.075 0.000 0.988 252 E CA 1.233 57.581 56.400 -0.087 0.000 0.799 252 E CB -0.186 29.446 29.700 -0.113 0.000 0.755 252 E HN 0.616 nan 8.360 nan 0.000 0.447 253 E N -0.108 120.049 120.200 -0.071 0.000 2.077 253 E HA -0.160 4.192 4.350 0.004 0.000 0.193 253 E C 2.112 178.665 176.600 -0.079 0.000 0.989 253 E CA 1.097 57.464 56.400 -0.056 0.000 0.800 253 E CB -0.079 29.601 29.700 -0.033 0.000 0.746 253 E HN 0.368 nan 8.360 nan 0.000 0.452 254 I N 0.613 121.097 120.570 -0.143 0.000 2.493 254 I HA -0.201 3.971 4.170 0.004 0.000 0.254 254 I C 2.482 178.510 176.117 -0.149 0.000 1.160 254 I CA 0.614 61.788 61.300 -0.209 0.000 1.445 254 I CB -0.313 37.432 38.000 -0.425 0.000 1.086 254 I HN 0.040 nan 8.210 nan 0.000 0.433 255 A N 0.708 123.454 122.820 -0.124 0.000 1.854 255 A HA -0.203 4.119 4.320 0.004 0.000 0.214 255 A C 2.293 179.847 177.584 -0.051 0.000 1.192 255 A CA 1.276 53.257 52.037 -0.092 0.000 0.611 255 A CB -0.543 18.408 19.000 -0.082 0.000 0.832 255 A HN 0.404 nan 8.150 nan 0.000 0.442 256 Q N -0.564 119.210 119.800 -0.042 0.000 2.050 256 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 256 Q C 2.233 178.228 176.000 -0.009 0.000 0.980 256 Q CA 1.189 56.980 55.803 -0.021 0.000 0.840 256 Q CB -0.521 28.204 28.738 -0.021 0.000 0.898 256 Q HN 0.672 nan 8.270 nan 0.000 0.424 257 G N 1.487 110.279 108.800 -0.014 0.000 2.491 257 G HA2 -0.271 3.691 3.960 0.004 0.000 0.218 257 G HA3 -0.271 3.691 3.960 0.004 0.000 0.218 257 G C 1.368 176.285 174.900 0.029 0.000 1.180 257 G CA 1.024 46.129 45.100 0.007 0.000 0.774 257 G HN 0.221 nan 8.290 nan 0.000 0.562 258 L N -0.100 121.132 121.223 0.015 0.000 2.265 258 L HA 0.004 4.347 4.340 0.004 0.000 0.215 258 L C 2.638 179.559 176.870 0.085 0.000 1.117 258 L CA -0.141 54.745 54.840 0.077 0.000 0.782 258 L CB -0.393 41.677 42.059 0.018 0.000 0.914 258 L HN 0.094 nan 8.230 nan 0.000 0.441 259 L N -0.076 121.168 121.223 0.035 0.000 1.988 259 L HA -0.171 4.172 4.340 0.004 0.000 0.207 259 L C 2.767 179.651 176.870 0.022 0.000 1.071 259 L CA 1.668 56.521 54.840 0.022 0.000 0.744 259 L CB -0.907 41.156 42.059 0.007 0.000 0.893 259 L HN 0.122 nan 8.230 nan 0.000 0.433 260 R N -0.236 120.281 120.500 0.028 0.000 2.136 260 R HA -0.198 4.145 4.340 0.004 0.000 0.242 260 R C 1.972 178.298 176.300 0.042 0.000 1.131 260 R CA 1.497 57.616 56.100 0.032 0.000 0.937 260 R CB -1.110 29.213 30.300 0.038 0.000 0.863 260 R HN 0.284 nan 8.270 nan 0.000 0.435 261 L N -0.397 120.868 121.223 0.070 0.000 2.675 261 L HA 0.173 4.516 4.340 0.004 0.000 0.238 261 L C 0.961 177.834 176.870 0.005 0.000 1.155 261 L CA 0.699 55.602 54.840 0.104 0.000 0.881 261 L CB -0.349 41.832 42.059 0.203 0.000 1.008 261 L HN 0.545 nan 8.230 nan 0.000 0.443 262 G N -0.760 107.999 108.800 -0.068 0.000 2.165 262 G HA2 -0.217 3.746 3.960 0.004 0.000 0.226 262 G HA3 -0.217 3.746 3.960 0.004 0.000 0.226 262 G C -0.100 174.554 174.900 -0.411 0.000 1.035 262 G CA -0.566 44.452 45.100 -0.136 0.000 0.744 262 G HN 0.412 nan 8.290 nan 0.000 0.501 263 H N -0.049 118.988 119.070 -0.054 0.000 2.505 263 H HA 0.365 4.924 4.556 0.004 0.000 0.338 263 H C -2.392 172.896 175.328 -0.067 0.000 1.057 263 H CA -1.975 54.003 56.048 -0.116 0.000 1.202 263 H CB 2.241 31.904 29.762 -0.165 0.000 1.466 263 H HN 0.093 nan 8.280 nan 0.000 0.499 264 P HA 0.211 nan 4.420 nan 0.000 0.256 264 P C -0.725 176.591 177.300 0.028 0.000 1.688 264 P CA -0.045 63.071 63.100 0.027 0.000 1.162 264 P CB -0.172 31.538 31.700 0.018 0.000 1.870 265 A N 3.078 125.903 122.820 0.009 0.000 2.413 265 A HA 0.703 5.026 4.320 0.004 0.000 0.307 265 A C -0.648 176.904 177.584 -0.053 0.000 1.087 265 A CA -0.571 51.446 52.037 -0.033 0.000 0.750 265 A CB 1.832 20.796 19.000 -0.061 0.000 1.296 265 A HN 0.382 nan 8.150 nan 0.000 0.423 266 Q N -0.178 119.564 119.800 -0.097 0.000 2.389 266 Q HA 0.636 4.979 4.340 0.004 0.000 0.277 266 Q C -0.676 175.244 176.000 -0.132 0.000 1.082 266 Q CA -0.807 54.940 55.803 -0.094 0.000 0.810 266 Q CB 2.536 31.229 28.738 -0.075 0.000 1.374 266 Q HN 1.099 nan 8.270 nan 0.000 0.422 267 A N 1.791 124.567 122.820 -0.074 0.000 2.363 267 A HA 0.577 4.899 4.320 0.004 0.000 0.270 267 A C -1.092 176.459 177.584 -0.055 0.000 1.121 267 A CA -0.193 51.825 52.037 -0.032 0.000 0.800 267 A CB 0.256 19.304 19.000 0.081 0.000 1.052 267 A HN 0.548 nan 8.150 nan 0.000 0.493 268 L N 3.874 125.040 121.223 -0.095 0.000 2.442 268 L HA 0.576 4.919 4.340 0.004 0.000 0.261 268 L C -0.618 176.174 176.870 -0.131 0.000 1.000 268 L CA -0.161 54.558 54.840 -0.202 0.000 0.882 268 L CB 0.666 42.586 42.059 -0.232 0.000 1.207 268 L HN 0.951 nan 8.230 nan 0.000 0.443 269 H N 1.113 120.141 119.070 -0.070 0.000 2.864 269 H HA 0.736 5.296 4.556 0.005 0.000 0.354 269 H C 0.798 176.108 175.328 -0.031 0.000 1.208 269 H CA -0.704 55.317 56.048 -0.045 0.000 1.191 269 H CB 1.187 30.925 29.762 -0.040 0.000 1.889 269 H HN 0.250 nan 8.280 nan 0.000 0.574 270 G N -0.870 107.979 108.800 0.081 0.000 2.848 270 G HA2 -0.110 3.853 3.960 0.004 0.000 0.208 270 G HA3 -0.110 3.853 3.960 0.004 0.000 0.208 270 G C 0.145 175.085 174.900 0.066 0.000 1.152 270 G CA 0.307 45.427 45.100 0.032 0.000 0.789 270 G HN 0.639 nan 8.290 nan 0.000 0.531 271 D N -0.043 120.493 120.400 0.227 0.000 2.323 271 D HA 0.081 4.724 4.640 0.004 0.000 0.209 271 D C 1.193 177.542 176.300 0.082 0.000 0.973 271 D CA -0.118 53.992 54.000 0.183 0.000 0.874 271 D CB 0.156 41.107 40.800 0.253 0.000 0.930 271 D HN 0.179 nan 8.370 nan 0.000 0.521 272 L N 1.554 122.727 121.223 -0.082 0.000 2.499 272 L HA 0.014 4.356 4.340 0.004 0.000 0.273 272 L C 0.978 177.807 176.870 -0.068 0.000 1.195 272 L CA -0.247 54.508 54.840 -0.143 0.000 0.882 272 L CB 0.486 42.351 42.059 -0.323 0.000 1.133 272 L HN 0.099 nan 8.230 nan 0.000 0.483 273 S N 3.330 119.008 115.700 -0.038 0.000 2.580 273 S HA 0.006 4.478 4.470 0.004 0.000 0.266 273 S C 0.821 175.399 174.600 -0.037 0.000 1.354 273 S CA -0.532 57.653 58.200 -0.026 0.000 1.008 273 S CB 1.066 64.257 63.200 -0.014 0.000 0.898 273 S HN 0.620 nan 8.310 nan 0.000 0.555 274 Q N 1.489 121.274 119.800 -0.026 0.000 2.437 274 Q HA 0.020 4.363 4.340 0.004 0.000 0.210 274 Q C 1.965 177.950 176.000 -0.024 0.000 0.972 274 Q CA 1.306 57.093 55.803 -0.026 0.000 0.903 274 Q CB -0.892 27.836 28.738 -0.017 0.000 0.967 274 Q HN 0.948 nan 8.270 nan 0.000 0.486 275 G N 0.738 109.525 108.800 -0.022 0.000 2.411 275 G HA2 -0.173 3.790 3.960 0.004 0.000 0.213 275 G HA3 -0.173 3.790 3.960 0.004 0.000 0.213 275 G C 1.287 176.172 174.900 -0.025 0.000 1.166 275 G CA 0.132 45.221 45.100 -0.019 0.000 0.802 275 G HN 0.346 nan 8.290 nan 0.000 0.533 276 E N 0.224 120.404 120.200 -0.033 0.000 2.047 276 E HA -0.079 4.274 4.350 0.004 0.000 0.191 276 E C 2.512 179.076 176.600 -0.060 0.000 0.987 276 E CA 0.322 56.695 56.400 -0.044 0.000 0.799 276 E CB -0.201 29.467 29.700 -0.053 0.000 0.752 276 E HN 0.163 nan 8.360 nan 0.000 0.449 277 R N 1.252 121.709 120.500 -0.072 0.000 2.134 277 R HA -0.257 4.086 4.340 0.004 0.000 0.248 277 R C 2.153 178.422 176.300 -0.051 0.000 1.143 277 R CA 1.878 57.930 56.100 -0.080 0.000 0.957 277 R CB -0.228 30.030 30.300 -0.070 0.000 0.867 277 R HN 0.266 nan 8.270 nan 0.000 0.441 278 E N -0.336 119.844 120.200 -0.033 0.000 2.072 278 E HA -0.173 4.179 4.350 0.004 0.000 0.191 278 E C 2.223 178.816 176.600 -0.011 0.000 0.985 278 E CA 0.907 57.297 56.400 -0.017 0.000 0.801 278 E CB 0.127 29.820 29.700 -0.013 0.000 0.750 278 E HN 0.319 nan 8.360 nan 0.000 0.452 279 R N -0.042 120.448 120.500 -0.017 0.000 2.075 279 R HA -0.135 4.207 4.340 0.004 0.000 0.230 279 R C 2.488 178.784 176.300 -0.007 0.000 1.140 279 R CA 1.595 57.689 56.100 -0.011 0.000 0.928 279 R CB -0.640 29.651 30.300 -0.014 0.000 0.834 279 R HN 0.076 nan 8.270 nan 0.000 0.429 280 V N 1.861 121.760 119.914 -0.024 0.000 2.313 280 V HA -0.290 3.832 4.120 0.004 0.000 0.253 280 V C 2.281 178.380 176.094 0.010 0.000 1.070 280 V CA 1.898 64.180 62.300 -0.028 0.000 1.057 280 V CB -0.592 31.184 31.823 -0.077 0.000 0.653 280 V HN 0.345 nan 8.190 nan 0.000 0.450 281 L N 0.006 121.238 121.223 0.015 0.000 2.418 281 L HA 0.086 4.429 4.340 0.004 0.000 0.218 281 L C 2.508 179.438 176.870 0.101 0.000 1.125 281 L CA 1.027 55.914 54.840 0.079 0.000 0.835 281 L CB -0.830 41.252 42.059 0.039 0.000 0.953 281 L HN 0.481 nan 8.230 nan 0.000 0.454 282 G N -0.212 108.618 108.800 0.050 0.000 2.396 282 G HA2 -0.145 3.818 3.960 0.004 0.000 0.214 282 G HA3 -0.145 3.818 3.960 0.004 0.000 0.214 282 G C 1.774 176.695 174.900 0.035 0.000 1.166 282 G CA 0.719 45.837 45.100 0.031 0.000 0.793 282 G HN 0.403 nan 8.290 nan 0.000 0.533 283 A N 0.422 123.273 122.820 0.050 0.000 1.898 283 A HA 0.115 4.438 4.320 0.004 0.000 0.216 283 A C 2.141 179.781 177.584 0.092 0.000 1.181 283 A CA 1.433 53.500 52.037 0.050 0.000 0.620 283 A CB -0.538 18.488 19.000 0.044 0.000 0.819 283 A HN 0.338 nan 8.150 nan 0.000 0.442 284 F N 1.255 121.175 119.950 -0.051 0.000 2.102 284 F HA -0.144 4.387 4.527 0.006 0.000 0.298 284 F C 2.340 178.109 175.800 -0.051 0.000 1.105 284 F CA 1.826 59.791 58.000 -0.058 0.000 1.239 284 F CB -0.264 38.693 39.000 -0.071 0.000 0.991 284 F HN 0.177 nan 8.300 nan 0.000 0.474 285 R N -0.585 119.870 120.500 -0.074 0.000 2.148 285 R HA -0.103 4.239 4.340 0.004 0.000 0.223 285 R C 1.993 178.200 176.300 -0.156 0.000 1.088 285 R CA 1.188 57.174 56.100 -0.190 0.000 0.985 285 R CB -0.514 29.733 30.300 -0.089 0.000 0.880 285 R HN 0.331 nan 8.270 nan 0.000 0.451 286 Q N -0.422 119.323 119.800 -0.093 0.000 2.354 286 Q HA 0.059 4.401 4.340 0.004 0.000 0.203 286 Q C 0.919 176.873 176.000 -0.077 0.000 0.933 286 Q CA 1.205 56.967 55.803 -0.069 0.000 0.901 286 Q CB 0.745 29.462 28.738 -0.036 0.000 1.007 286 Q HN 0.503 nan 8.270 nan 0.000 0.495 287 G N -0.180 108.564 108.800 -0.092 0.000 2.211 287 G HA2 -0.285 3.678 3.960 0.004 0.000 0.201 287 G HA3 -0.285 3.678 3.960 0.004 0.000 0.201 287 G C 0.679 175.555 174.900 -0.040 0.000 0.997 287 G CA 0.277 45.325 45.100 -0.086 0.000 0.652 287 G HN 0.401 nan 8.290 nan 0.000 0.500 288 E N 0.040 120.230 120.200 -0.017 0.000 2.204 288 E HA 0.135 4.487 4.350 0.004 0.000 0.194 288 E C 0.288 176.900 176.600 0.021 0.000 0.989 288 E CA 1.147 57.547 56.400 -0.000 0.000 0.824 288 E CB 0.051 29.753 29.700 0.002 0.000 0.756 288 E HN 0.337 nan 8.360 nan 0.000 0.477 289 V N 1.422 121.369 119.914 0.056 0.000 2.448 289 V HA 0.255 4.378 4.120 0.004 0.000 0.295 289 V C 0.728 176.922 176.094 0.166 0.000 1.025 289 V CA -0.474 61.891 62.300 0.108 0.000 0.859 289 V CB 1.624 33.530 31.823 0.139 0.000 0.988 289 V HN 0.119 nan 8.190 nan 0.000 0.431 290 R N 2.792 123.361 120.500 0.114 0.000 2.265 290 R HA 0.300 4.642 4.340 0.004 0.000 0.194 290 R C -0.430 175.982 176.300 0.187 0.000 0.931 290 R CA 0.445 56.607 56.100 0.102 0.000 1.032 290 R CB 1.067 31.379 30.300 0.021 0.000 0.980 290 R HN 0.497 nan 8.270 nan 0.000 0.497 291 V N 2.021 122.006 119.914 0.119 0.000 2.525 291 V HA 0.271 4.393 4.120 0.004 0.000 0.299 291 V C -1.059 174.921 176.094 -0.189 0.000 1.034 291 V CA -0.894 61.397 62.300 -0.015 0.000 0.863 291 V CB 2.002 33.763 31.823 -0.104 0.000 0.999 291 V HN -0.025 nan 8.190 nan 0.000 0.423 292 L N 6.258 127.204 121.223 -0.462 0.000 2.296 292 L HA 0.686 5.028 4.340 0.004 0.000 0.286 292 L C -0.448 176.113 176.870 -0.515 0.000 1.023 292 L CA -0.027 54.405 54.840 -0.680 0.000 0.812 292 L CB 1.798 43.064 42.059 -1.322 0.000 1.223 292 L HN 0.467 nan 8.230 nan 0.000 0.421 293 V N 5.520 125.200 119.914 -0.391 0.000 2.313 293 V HA 0.845 4.968 4.120 0.004 0.000 0.278 293 V C 0.192 176.111 176.094 -0.291 0.000 1.017 293 V CA -0.246 61.849 62.300 -0.340 0.000 0.823 293 V CB 0.725 32.392 31.823 -0.260 0.000 1.010 293 V HN 0.932 nan 8.190 nan 0.000 0.443 294 A N 3.815 126.426 122.820 -0.349 0.000 2.430 294 A HA 0.965 5.288 4.320 0.004 0.000 0.300 294 A C 0.192 177.747 177.584 -0.049 0.000 1.124 294 A CA -0.435 51.474 52.037 -0.213 0.000 0.766 294 A CB 1.795 20.631 19.000 -0.274 0.000 1.328 294 A HN 0.752 nan 8.150 nan 0.000 0.424 295 T N -1.573 113.009 114.554 0.047 0.000 2.897 295 T HA 0.356 4.709 4.350 0.004 0.000 0.278 295 T C 0.171 174.986 174.700 0.191 0.000 0.981 295 T CA -0.173 62.000 62.100 0.122 0.000 0.973 295 T CB 0.769 69.688 68.868 0.084 0.000 1.092 295 T HN 0.502 nan 8.240 nan 0.000 0.543 296 D N -0.011 120.485 120.400 0.160 0.000 2.149 296 D HA -0.063 4.580 4.640 0.004 0.000 0.201 296 D C 2.250 178.608 176.300 0.097 0.000 0.972 296 D CA 0.754 54.830 54.000 0.126 0.000 0.835 296 D CB -0.033 40.794 40.800 0.046 0.000 0.966 296 D HN 0.269 nan 8.370 nan 0.000 0.476 297 V N 1.785 121.741 119.914 0.070 0.000 2.358 297 V HA -0.194 3.929 4.120 0.004 0.000 0.246 297 V C 2.550 178.674 176.094 0.050 0.000 1.047 297 V CA 1.769 64.099 62.300 0.050 0.000 1.035 297 V CB -0.579 31.267 31.823 0.038 0.000 0.658 297 V HN 0.161 nan 8.190 nan 0.000 0.452 298 A N -0.215 122.636 122.820 0.052 0.000 2.066 298 A HA 0.171 4.494 4.320 0.004 0.000 0.218 298 A C 1.961 179.557 177.584 0.021 0.000 1.157 298 A CA 1.203 53.252 52.037 0.020 0.000 0.670 298 A CB -0.397 18.605 19.000 0.002 0.000 0.804 298 A HN 0.569 nan 8.150 nan 0.000 0.453 299 A N -0.431 122.435 122.820 0.076 0.000 2.648 299 A HA 0.464 4.786 4.320 0.004 0.000 0.269 299 A C 0.587 178.240 177.584 0.116 0.000 1.392 299 A CA -0.284 51.819 52.037 0.110 0.000 1.019 299 A CB -0.413 18.773 19.000 0.311 0.000 1.009 299 A HN 0.349 nan 8.150 nan 0.000 0.565 300 R N -0.397 120.148 120.500 0.075 0.000 2.514 300 R HA 0.634 4.976 4.340 0.004 0.000 0.301 300 R C 0.129 176.460 176.300 0.052 0.000 0.962 300 R CA 0.953 57.100 56.100 0.079 0.000 0.882 300 R CB 1.704 32.043 30.300 0.064 0.000 1.143 300 R HN 0.694 nan 8.270 nan 0.000 0.452 301 G N 1.352 110.185 108.800 0.054 0.000 2.335 301 G HA2 -0.046 3.917 3.960 0.004 0.000 0.592 301 G HA3 -0.046 3.917 3.960 0.004 0.000 0.592 301 G C -0.589 174.331 174.900 0.034 0.000 1.442 301 G CA -1.004 44.118 45.100 0.036 0.000 0.976 301 G HN 0.509 nan 8.290 nan 0.000 0.652 302 L N 0.458 121.696 121.223 0.026 0.000 2.653 302 L HA 0.235 4.577 4.340 0.004 0.000 0.231 302 L C 1.750 178.633 176.870 0.022 0.000 1.153 302 L CA 0.655 55.509 54.840 0.024 0.000 0.933 302 L CB 0.121 42.192 42.059 0.020 0.000 1.175 302 L HN 0.680 nan 8.230 nan 0.000 0.473 303 D N -1.069 119.344 120.400 0.021 0.000 2.354 303 D HA 0.002 4.644 4.640 0.004 0.000 0.209 303 D C 0.758 177.079 176.300 0.036 0.000 1.015 303 D CA 0.027 54.039 54.000 0.021 0.000 0.867 303 D CB 0.226 41.033 40.800 0.011 0.000 0.933 303 D HN -0.034 nan 8.370 nan 0.000 0.520 304 I N 2.970 123.564 120.570 0.039 0.000 2.496 304 I HA 0.239 4.412 4.170 0.004 0.000 0.285 304 I C -1.891 174.275 176.117 0.081 0.000 1.080 304 I CA -3.119 58.218 61.300 0.063 0.000 1.404 304 I CB 0.020 38.049 38.000 0.049 0.000 1.403 304 I HN -0.060 nan 8.210 nan 0.000 0.539 305 P HA 0.238 nan 4.420 nan 0.000 0.281 305 P C -0.637 176.710 177.300 0.077 0.000 1.264 305 P CA -0.788 62.357 63.100 0.075 0.000 0.824 305 P CB 0.844 32.563 31.700 0.032 0.000 1.092 306 Q N 0.113 119.927 119.800 0.023 0.000 2.392 306 Q HA 0.271 4.613 4.340 0.004 0.000 0.262 306 Q C 0.288 176.288 176.000 0.001 0.000 1.003 306 Q CA -0.059 55.756 55.803 0.021 0.000 0.888 306 Q CB 0.771 29.512 28.738 0.006 0.000 1.260 306 Q HN 0.384 nan 8.270 nan 0.000 0.435 307 V N -1.351 118.576 119.914 0.021 0.000 3.181 307 V HA 0.469 4.591 4.120 0.004 0.000 0.314 307 V C 0.246 176.329 176.094 -0.018 0.000 1.173 307 V CA -0.615 61.688 62.300 0.006 0.000 1.052 307 V CB 1.925 33.815 31.823 0.111 0.000 1.123 307 V HN 0.654 nan 8.190 nan 0.000 0.454 308 D N -0.149 120.234 120.400 -0.027 0.000 2.277 308 D HA 0.222 4.865 4.640 0.004 0.000 0.209 308 D C -0.046 176.236 176.300 -0.030 0.000 0.970 308 D CA 1.114 55.097 54.000 -0.027 0.000 0.874 308 D CB 1.177 41.957 40.800 -0.033 0.000 0.982 308 D HN 0.376 nan 8.370 nan 0.000 0.504 309 L N 1.130 122.334 121.223 -0.032 0.000 2.476 309 L HA 0.311 4.653 4.340 0.004 0.000 0.269 309 L C -1.383 175.449 176.870 -0.064 0.000 0.965 309 L CA -0.613 54.199 54.840 -0.048 0.000 0.845 309 L CB 2.323 44.362 42.059 -0.034 0.000 1.259 309 L HN -0.369 nan 8.230 nan 0.000 0.403 310 V N 5.554 125.413 119.914 -0.092 0.000 2.435 310 V HA 0.628 4.750 4.120 0.004 0.000 0.290 310 V C -0.548 175.493 176.094 -0.088 0.000 1.030 310 V CA -0.563 61.679 62.300 -0.097 0.000 0.881 310 V CB 1.921 33.684 31.823 -0.100 0.000 0.983 310 V HN 0.512 nan 8.190 nan 0.000 0.445 311 V N 4.803 124.667 119.914 -0.083 0.000 2.483 311 V HA 0.399 4.522 4.120 0.004 0.000 0.297 311 V C -0.394 175.718 176.094 0.030 0.000 1.027 311 V CA -0.719 61.583 62.300 0.004 0.000 0.855 311 V CB 1.600 33.426 31.823 0.006 0.000 0.995 311 V HN 0.826 nan 8.190 nan 0.000 0.424 312 H N 5.438 124.571 119.070 0.105 0.000 2.820 312 H HA 0.111 4.669 4.556 0.003 0.000 0.278 312 H C 0.384 175.821 175.328 0.183 0.000 1.142 312 H CA -0.143 55.992 56.048 0.146 0.000 1.346 312 H CB 1.021 30.812 29.762 0.049 0.000 1.438 312 H HN 0.741 nan 8.280 nan 0.000 0.473 313 Y N 3.702 124.080 120.300 0.130 0.000 2.193 313 Y HA -0.194 4.357 4.550 0.002 0.000 0.285 313 Y C 0.443 176.402 175.900 0.098 0.000 1.166 313 Y CA 1.450 59.598 58.100 0.081 0.000 1.181 313 Y CB 0.262 38.749 38.460 0.045 0.000 0.976 313 Y HN 0.393 nan 8.280 nan 0.000 0.520 314 R N -0.653 119.946 120.500 0.164 0.000 2.771 314 R HA 0.322 4.664 4.340 0.004 0.000 0.274 314 R C -1.250 175.133 176.300 0.139 0.000 0.987 314 R CA -1.183 54.962 56.100 0.075 0.000 0.908 314 R CB 1.288 31.626 30.300 0.064 0.000 1.213 314 R HN -0.148 nan 8.270 nan 0.000 0.468 315 L N 2.877 124.164 121.223 0.107 0.000 2.559 315 L HA 0.085 4.428 4.340 0.004 0.000 0.282 315 L C -1.909 175.028 176.870 0.112 0.000 1.232 315 L CA -1.109 53.795 54.840 0.106 0.000 0.885 315 L CB -0.580 41.530 42.059 0.086 0.000 1.131 315 L HN 0.393 nan 8.230 nan 0.000 0.498 316 P HA -0.045 nan 4.420 nan 0.000 0.262 316 P C 0.650 178.000 177.300 0.084 0.000 1.182 316 P CA 0.014 63.186 63.100 0.120 0.000 0.761 316 P CB 0.471 32.254 31.700 0.138 0.000 0.795 317 D N 3.416 123.858 120.400 0.070 0.000 2.220 317 D HA -0.188 4.455 4.640 0.004 0.000 0.198 317 D C 0.243 176.569 176.300 0.043 0.000 1.001 317 D CA 1.672 55.703 54.000 0.051 0.000 0.875 317 D CB 0.324 41.149 40.800 0.042 0.000 0.921 317 D HN 0.380 nan 8.370 nan 0.000 0.454 318 R N -2.466 118.064 120.500 0.049 0.000 2.781 318 R HA 0.618 4.960 4.340 0.004 0.000 0.269 318 R C 0.292 176.632 176.300 0.067 0.000 1.025 318 R CA -0.131 55.995 56.100 0.044 0.000 0.914 318 R CB 1.242 31.559 30.300 0.028 0.000 1.236 318 R HN -0.163 nan 8.270 nan 0.000 0.465 319 A N 0.558 123.414 122.820 0.059 0.000 2.119 319 A HA -0.114 4.209 4.320 0.004 0.000 0.216 319 A C 1.684 179.334 177.584 0.110 0.000 1.152 319 A CA 1.461 53.545 52.037 0.079 0.000 0.708 319 A CB -0.191 18.830 19.000 0.035 0.000 0.805 319 A HN 0.700 nan 8.150 nan 0.000 0.460 320 E N 0.603 120.850 120.200 0.080 0.000 2.170 320 E HA 0.112 4.464 4.350 0.004 0.000 0.191 320 E C 1.809 178.471 176.600 0.102 0.000 0.981 320 E CA 1.282 57.732 56.400 0.083 0.000 0.830 320 E CB -0.498 29.223 29.700 0.034 0.000 0.775 320 E HN 0.357 nan 8.360 nan 0.000 0.470 321 A N 0.249 123.115 122.820 0.076 0.000 1.883 321 A HA -0.193 4.130 4.320 0.004 0.000 0.217 321 A C 2.261 179.894 177.584 0.082 0.000 1.186 321 A CA 1.627 53.694 52.037 0.050 0.000 0.624 321 A CB -1.296 17.723 19.000 0.032 0.000 0.822 321 A HN 0.526 nan 8.150 nan 0.000 0.444 322 Y N 0.122 120.438 120.300 0.026 0.000 2.040 322 Y HA -0.362 4.190 4.550 0.003 0.000 0.275 322 Y C 2.680 178.629 175.900 0.081 0.000 1.171 322 Y CA 2.709 60.833 58.100 0.040 0.000 1.123 322 Y CB -0.399 38.037 38.460 -0.040 0.000 0.963 322 Y HN 0.376 nan 8.280 nan 0.000 0.493 323 Q N -0.600 119.429 119.800 0.382 0.000 2.061 323 Q HA -0.252 4.091 4.340 0.004 0.000 0.204 323 Q C 2.298 178.378 176.000 0.134 0.000 0.984 323 Q CA 2.199 58.184 55.803 0.303 0.000 0.846 323 Q CB -0.552 28.342 28.738 0.260 0.000 0.902 323 Q HN 0.630 nan 8.270 nan 0.000 0.421 324 H N -0.800 118.271 119.070 0.003 0.000 2.387 324 H HA -0.049 4.511 4.556 0.006 0.000 0.299 324 H C 2.043 177.268 175.328 -0.172 0.000 1.090 324 H CA 1.512 57.526 56.048 -0.057 0.000 1.332 324 H CB 0.387 30.116 29.762 -0.054 0.000 1.386 324 H HN 0.169 nan 8.280 nan 0.000 0.516 325 R N 0.059 120.392 120.500 -0.280 0.000 2.061 325 R HA -0.068 4.275 4.340 0.004 0.000 0.230 325 R C 2.549 178.627 176.300 -0.370 0.000 1.140 325 R CA 1.505 57.163 56.100 -0.736 0.000 0.940 325 R CB -0.159 29.406 30.300 -1.224 0.000 0.839 325 R HN 0.102 nan 8.270 nan 0.000 0.429 326 S N 0.129 115.633 115.700 -0.327 0.000 2.493 326 S HA -0.111 4.362 4.470 0.004 0.000 0.243 326 S C 1.772 176.306 174.600 -0.111 0.000 0.991 326 S CA 1.074 59.120 58.200 -0.257 0.000 0.957 326 S CB -0.232 62.800 63.200 -0.279 0.000 0.756 326 S HN 0.618 nan 8.310 nan 0.000 0.521 327 G N 1.490 110.263 108.800 -0.046 0.000 2.572 327 G HA2 -0.090 3.872 3.960 0.004 0.000 0.216 327 G HA3 -0.090 3.872 3.960 0.004 0.000 0.216 327 G C 1.437 176.343 174.900 0.009 0.000 1.133 327 G CA -0.157 44.958 45.100 0.024 0.000 0.791 327 G HN 0.356 nan 8.290 nan 0.000 0.538 328 R N 0.169 120.663 120.500 -0.011 0.000 2.148 328 R HA -0.018 4.324 4.340 0.004 0.000 0.227 328 R C 1.421 177.726 176.300 0.007 0.000 1.103 328 R CA 0.659 56.776 56.100 0.029 0.000 0.983 328 R CB -0.742 29.623 30.300 0.108 0.000 0.874 328 R HN 0.343 nan 8.270 nan 0.000 0.451 329 T N -0.585 113.932 114.554 -0.061 0.000 2.849 329 T HA 0.410 4.763 4.350 0.004 0.000 0.284 329 T C 0.160 174.864 174.700 0.005 0.000 1.004 329 T CA 0.518 62.568 62.100 -0.084 0.000 1.021 329 T CB 1.064 69.790 68.868 -0.236 0.000 1.013 329 T HN 0.501 nan 8.240 nan 0.000 0.527 330 G N 3.271 112.087 108.800 0.027 0.000 3.035 330 G HA2 -0.038 3.925 3.960 0.004 0.000 0.674 330 G HA3 -0.038 3.925 3.960 0.004 0.000 0.674 330 G C -0.702 174.226 174.900 0.047 0.000 1.159 330 G CA -0.844 44.305 45.100 0.082 0.000 1.098 330 G HN 0.779 nan 8.290 nan 0.000 0.473 331 R N 1.499 122.015 120.500 0.027 0.000 2.360 331 R HA 0.685 5.028 4.340 0.004 0.000 0.318 331 R C 0.729 177.036 176.300 0.012 0.000 0.950 331 R CA -0.210 55.894 56.100 0.007 0.000 0.837 331 R CB 1.902 32.192 30.300 -0.018 0.000 1.165 331 R HN 1.375 nan 8.270 nan 0.000 0.458 332 A N 1.353 124.179 122.820 0.011 0.000 2.616 332 A HA 0.215 4.537 4.320 0.004 0.000 0.234 332 A C 1.382 178.969 177.584 0.006 0.000 1.024 332 A CA 1.348 53.392 52.037 0.011 0.000 0.758 332 A CB -0.357 18.646 19.000 0.006 0.000 0.939 332 A HN 1.037 nan 8.150 nan 0.000 0.510 333 G N 1.991 110.797 108.800 0.010 0.000 2.175 333 G HA2 -0.312 3.651 3.960 0.004 0.000 0.265 333 G HA3 -0.312 3.651 3.960 0.004 0.000 0.265 333 G C 0.790 175.695 174.900 0.008 0.000 0.979 333 G CA 1.068 46.172 45.100 0.008 0.000 0.663 333 G HN 0.969 nan 8.290 nan 0.000 0.533 334 R N -0.777 119.730 120.500 0.011 0.000 2.582 334 R HA 0.427 4.769 4.340 0.004 0.000 0.285 334 R C 1.452 177.766 176.300 0.024 0.000 0.940 334 R CA 0.511 56.617 56.100 0.010 0.000 1.072 334 R CB 0.755 31.053 30.300 -0.004 0.000 1.527 334 R HN 1.437 nan 8.270 nan 0.000 0.538 335 G N 0.364 109.185 108.800 0.036 0.000 2.907 335 G HA2 -0.110 3.852 3.960 0.004 0.000 0.242 335 G HA3 -0.110 3.852 3.960 0.004 0.000 0.242 335 G C -0.144 174.794 174.900 0.063 0.000 1.448 335 G CA -0.362 44.774 45.100 0.060 0.000 0.911 335 G HN 0.464 nan 8.290 nan 0.000 0.553 336 G N -1.193 107.666 108.800 0.098 0.000 2.692 336 G HA2 0.838 4.800 3.960 0.004 0.000 0.291 336 G HA3 0.838 4.800 3.960 0.004 0.000 0.291 336 G C -0.919 174.019 174.900 0.063 0.000 1.423 336 G CA 0.093 45.231 45.100 0.063 0.000 0.843 336 G HN 0.954 nan 8.290 nan 0.000 0.486 337 R N -0.099 120.381 120.500 -0.033 0.000 2.651 337 R HA 0.673 5.015 4.340 0.004 0.000 0.278 337 R C -1.545 174.672 176.300 -0.138 0.000 1.010 337 R CA -0.527 55.550 56.100 -0.039 0.000 0.896 337 R CB 2.434 32.742 30.300 0.013 0.000 1.211 337 R HN 0.425 nan 8.270 nan 0.000 0.456 338 V N 3.785 123.625 119.914 -0.123 0.000 2.513 338 V HA 0.542 4.665 4.120 0.004 0.000 0.299 338 V C -0.661 175.435 176.094 0.004 0.000 1.035 338 V CA -0.758 61.480 62.300 -0.103 0.000 0.889 338 V CB 1.805 33.541 31.823 -0.146 0.000 0.988 338 V HN 0.493 nan 8.190 nan 0.000 0.440 339 V N 5.930 125.874 119.914 0.051 0.000 2.483 339 V HA 0.478 4.600 4.120 0.004 0.000 0.297 339 V C -0.664 175.516 176.094 0.144 0.000 1.027 339 V CA -0.453 61.892 62.300 0.075 0.000 0.855 339 V CB 1.784 33.641 31.823 0.057 0.000 0.995 339 V HN 0.664 nan 8.190 nan 0.000 0.424 340 L N 6.070 127.353 121.223 0.099 0.000 2.272 340 L HA 0.531 4.874 4.340 0.004 0.000 0.289 340 L C -0.322 176.644 176.870 0.159 0.000 1.032 340 L CA 0.063 54.972 54.840 0.115 0.000 0.810 340 L CB 1.300 43.372 42.059 0.021 0.000 1.205 340 L HN 0.424 nan 8.230 nan 0.000 0.422 341 L N 4.983 126.287 121.223 0.134 0.000 2.272 341 L HA 0.455 4.797 4.340 0.004 0.000 0.289 341 L C -0.918 176.002 176.870 0.083 0.000 1.032 341 L CA -0.672 54.191 54.840 0.039 0.000 0.810 341 L CB 0.652 42.700 42.059 -0.019 0.000 1.205 341 L HN 0.558 nan 8.230 nan 0.000 0.422 342 Y N 1.627 121.930 120.300 0.005 0.000 2.425 342 Y HA 0.823 5.375 4.550 0.003 0.000 0.344 342 Y C 0.322 176.217 175.900 -0.009 0.000 0.969 342 Y CA -1.035 57.066 58.100 0.002 0.000 1.052 342 Y CB 1.174 39.653 38.460 0.031 0.000 1.215 342 Y HN 0.518 nan 8.280 nan 0.000 0.451 343 G N 2.192 111.079 108.800 0.145 0.000 2.489 343 G HA2 0.367 4.329 3.960 0.004 0.000 0.271 343 G HA3 0.367 4.329 3.960 0.004 0.000 0.271 343 G C -2.208 172.803 174.900 0.186 0.000 1.427 343 G CA -1.313 43.836 45.100 0.082 0.000 1.057 343 G HN 0.537 nan 8.290 nan 0.000 0.532 344 P HA 0.103 nan 4.420 nan 0.000 0.224 344 P C 1.866 179.218 177.300 0.088 0.000 1.159 344 P CA 0.285 63.452 63.100 0.113 0.000 0.824 344 P CB 0.328 32.065 31.700 0.063 0.000 0.833 345 R N 0.708 121.247 120.500 0.064 0.000 2.189 345 R HA -0.051 4.291 4.340 0.004 0.000 0.223 345 R C 1.356 177.678 176.300 0.037 0.000 1.092 345 R CA 0.980 57.104 56.100 0.041 0.000 0.989 345 R CB -1.039 29.280 30.300 0.030 0.000 0.876 345 R HN 0.479 nan 8.270 nan 0.000 0.457 346 E N 1.243 121.482 120.200 0.065 0.000 2.437 346 E HA 0.002 4.354 4.350 0.004 0.000 0.189 346 E C 1.096 177.668 176.600 -0.046 0.000 1.054 346 E CA -0.145 56.279 56.400 0.040 0.000 0.874 346 E CB -0.012 29.743 29.700 0.092 0.000 1.011 346 E HN 0.383 nan 8.360 nan 0.000 0.474 347 R N 0.837 121.308 120.500 -0.049 0.000 2.328 347 R HA 0.041 4.384 4.340 0.004 0.000 0.207 347 R C 1.712 177.921 176.300 -0.152 0.000 1.056 347 R CA 0.513 56.507 56.100 -0.177 0.000 1.016 347 R CB -0.160 30.102 30.300 -0.064 0.000 0.872 347 R HN 0.030 nan 8.270 nan 0.000 0.471 348 R N 0.948 121.394 120.500 -0.089 0.000 2.087 348 R HA 0.020 4.363 4.340 0.004 0.000 0.216 348 R C 1.163 177.416 176.300 -0.077 0.000 1.114 348 R CA 1.132 57.189 56.100 -0.072 0.000 1.002 348 R CB 0.124 30.399 30.300 -0.041 0.000 0.903 348 R HN 0.098 nan 8.270 nan 0.000 0.445 349 D N -0.186 120.179 120.400 -0.059 0.000 2.149 349 D HA -0.164 4.479 4.640 0.004 0.000 0.198 349 D C 1.711 177.979 176.300 -0.053 0.000 0.990 349 D CA 1.381 55.358 54.000 -0.040 0.000 0.839 349 D CB 0.031 40.826 40.800 -0.008 0.000 0.948 349 D HN 0.041 nan 8.370 nan 0.000 0.460 350 V N 1.390 121.243 119.914 -0.102 0.000 2.358 350 V HA -0.231 3.891 4.120 0.004 0.000 0.246 350 V C 2.187 178.202 176.094 -0.132 0.000 1.047 350 V CA 1.722 63.969 62.300 -0.088 0.000 1.035 350 V CB -0.780 30.909 31.823 -0.224 0.000 0.658 350 V HN 0.284 nan 8.190 nan 0.000 0.452 351 E N 1.785 121.889 120.200 -0.160 0.000 2.070 351 E HA -0.280 4.073 4.350 0.004 0.000 0.197 351 E C 2.358 178.866 176.600 -0.153 0.000 1.004 351 E CA 1.602 57.902 56.400 -0.167 0.000 0.805 351 E CB -0.587 29.034 29.700 -0.132 0.000 0.744 351 E HN 0.577 nan 8.360 nan 0.000 0.451 352 A N 2.384 125.140 122.820 -0.107 0.000 1.873 352 A HA -0.193 4.129 4.320 0.004 0.000 0.218 352 A C 2.316 179.844 177.584 -0.093 0.000 1.193 352 A CA 1.370 53.357 52.037 -0.085 0.000 0.629 352 A CB -0.937 18.031 19.000 -0.053 0.000 0.826 352 A HN 0.250 nan 8.150 nan 0.000 0.447 353 L N -0.383 120.796 121.223 -0.073 0.000 2.081 353 L HA -0.246 4.097 4.340 0.004 0.000 0.212 353 L C 2.584 179.355 176.870 -0.165 0.000 1.080 353 L CA 2.117 56.924 54.840 -0.054 0.000 0.754 353 L CB -0.505 41.590 42.059 0.060 0.000 0.893 353 L HN 0.587 nan 8.230 nan 0.000 0.433 354 E N -0.767 119.233 120.200 -0.334 0.000 2.150 354 E HA -0.204 4.148 4.350 0.004 0.000 0.193 354 E C 2.190 178.612 176.600 -0.296 0.000 0.985 354 E CA 0.671 56.745 56.400 -0.543 0.000 0.814 354 E CB 0.010 29.293 29.700 -0.695 0.000 0.752 354 E HN 0.526 nan 8.360 nan 0.000 0.466 355 R N 0.832 121.213 120.500 -0.197 0.000 2.055 355 R HA 0.022 4.365 4.340 0.004 0.000 0.226 355 R C 2.458 178.697 176.300 -0.101 0.000 1.135 355 R CA 1.030 57.051 56.100 -0.131 0.000 0.959 355 R CB -0.327 29.914 30.300 -0.100 0.000 0.854 355 R HN 0.084 nan 8.270 nan 0.000 0.431 356 A N 0.542 123.310 122.820 -0.087 0.000 2.024 356 A HA -0.107 4.215 4.320 0.004 0.000 0.220 356 A C 2.046 179.598 177.584 -0.054 0.000 1.164 356 A CA 1.381 53.384 52.037 -0.056 0.000 0.643 356 A CB -0.116 18.861 19.000 -0.038 0.000 0.806 356 A HN 0.154 nan 8.150 nan 0.000 0.451 357 V N -1.513 118.348 119.914 -0.087 0.000 3.661 357 V HA 0.306 4.428 4.120 0.004 0.000 0.271 357 V C 1.491 177.542 176.094 -0.072 0.000 1.315 357 V CA 0.642 62.900 62.300 -0.069 0.000 1.072 357 V CB -0.528 31.234 31.823 -0.102 0.000 0.830 357 V HN 1.031 nan 8.190 nan 0.000 0.443 358 G N 1.815 110.551 108.800 -0.106 0.000 2.333 358 G HA2 -0.262 3.701 3.960 0.004 0.000 0.296 358 G HA3 -0.262 3.701 3.960 0.004 0.000 0.296 358 G C 0.018 174.854 174.900 -0.105 0.000 1.059 358 G CA 0.560 45.601 45.100 -0.098 0.000 1.050 358 G HN 0.494 nan 8.290 nan 0.000 0.508 359 R N -1.356 119.037 120.500 -0.179 0.000 2.690 359 R HA 0.424 4.767 4.340 0.004 0.000 0.269 359 R C -0.453 175.619 176.300 -0.381 0.000 1.037 359 R CA -1.058 54.938 56.100 -0.175 0.000 0.877 359 R CB 1.397 31.666 30.300 -0.052 0.000 1.255 359 R HN 0.293 nan 8.270 nan 0.000 0.467 360 R N 1.715 122.050 120.500 -0.275 0.000 2.445 360 R HA 0.404 4.746 4.340 0.004 0.000 0.308 360 R C -0.724 175.490 176.300 -0.144 0.000 0.961 360 R CA -0.473 55.419 56.100 -0.347 0.000 0.862 360 R CB 1.200 31.399 30.300 -0.168 0.000 1.144 360 R HN 0.353 nan 8.270 nan 0.000 0.447 361 F N 1.912 121.857 119.950 -0.009 0.000 2.394 361 F HA 0.284 4.813 4.527 0.004 0.000 0.340 361 F C 1.203 177.032 175.800 0.048 0.000 1.105 361 F CA -0.846 57.176 58.000 0.036 0.000 1.124 361 F CB 0.959 39.984 39.000 0.042 0.000 1.145 361 F HN 0.161 nan 8.300 nan 0.000 0.505 362 K N 2.808 123.363 120.400 0.257 0.000 2.436 362 K HA 0.124 4.446 4.320 0.004 0.000 0.275 362 K C -0.402 176.312 176.600 0.190 0.000 0.999 362 K CA -0.273 56.116 56.287 0.169 0.000 0.980 362 K CB 0.653 33.238 32.500 0.142 0.000 0.919 362 K HN 0.640 nan 8.250 nan 0.000 0.484 363 R N 2.545 123.136 120.500 0.152 0.000 2.255 363 R HA 0.291 4.634 4.340 0.004 0.000 0.326 363 R C -1.336 175.047 176.300 0.138 0.000 0.986 363 R CA -0.422 55.785 56.100 0.178 0.000 0.847 363 R CB 1.168 31.562 30.300 0.156 0.000 1.111 363 R HN 0.271 nan 8.270 nan 0.000 0.452 364 V N 4.816 124.813 119.914 0.138 0.000 2.483 364 V HA 0.281 4.403 4.120 0.004 0.000 0.297 364 V C -0.199 175.933 176.094 0.063 0.000 1.027 364 V CA -1.050 61.306 62.300 0.092 0.000 0.855 364 V CB 1.902 33.778 31.823 0.088 0.000 0.995 364 V HN 0.889 nan 8.190 nan 0.000 0.424 365 N N 5.564 124.293 118.700 0.049 0.000 2.407 365 N HA 0.156 4.899 4.740 0.004 0.000 0.250 365 N C -2.320 173.199 175.510 0.015 0.000 1.236 365 N CA -0.858 52.208 53.050 0.026 0.000 0.879 365 N CB 0.653 39.157 38.487 0.028 0.000 1.088 365 N HN 0.458 nan 8.380 nan 0.000 0.450 366 P HA 0.150 nan 4.420 nan 0.000 0.280 366 P C -2.602 174.707 177.300 0.016 0.000 1.278 366 P CA -0.677 62.422 63.100 -0.003 0.000 0.787 366 P CB -0.068 31.621 31.700 -0.020 0.000 1.163 367 P HA 0.210 nan 4.420 nan 0.000 0.292 367 P C -0.688 176.625 177.300 0.022 0.000 1.283 367 P CA -0.409 62.710 63.100 0.031 0.000 0.835 367 P CB 0.340 32.070 31.700 0.049 0.000 1.017 368 T N 0.344 114.907 114.554 0.015 0.000 2.901 368 T HA 0.165 4.517 4.350 0.004 0.000 0.301 368 T C -1.773 172.927 174.700 0.000 0.000 1.012 368 T CA -1.523 60.580 62.100 0.005 0.000 1.135 368 T CB 0.059 68.929 68.868 0.002 0.000 0.936 368 T HN 0.178 nan 8.240 nan 0.000 0.539 369 P HA -0.212 nan 4.420 nan 0.000 0.219 369 P C 1.096 178.376 177.300 -0.033 0.000 1.151 369 P CA 1.321 64.411 63.100 -0.017 0.000 0.850 369 P CB 0.092 31.780 31.700 -0.021 0.000 0.784 370 E N -0.255 119.927 120.200 -0.031 0.000 2.006 370 E HA -0.177 4.175 4.350 0.004 0.000 0.192 370 E C 2.057 178.634 176.600 -0.037 0.000 0.993 370 E CA 1.170 57.545 56.400 -0.042 0.000 0.808 370 E CB -0.825 28.855 29.700 -0.033 0.000 0.764 370 E HN 0.336 nan 8.360 nan 0.000 0.449 371 E N 0.201 120.391 120.200 -0.016 0.000 2.086 371 E HA -0.253 4.100 4.350 0.004 0.000 0.205 371 E C 2.115 178.708 176.600 -0.012 0.000 1.027 371 E CA 1.744 58.142 56.400 -0.002 0.000 0.830 371 E CB -0.180 29.530 29.700 0.016 0.000 0.751 371 E HN 0.039 nan 8.360 nan 0.000 0.456 372 V N 1.188 121.094 119.914 -0.013 0.000 2.252 372 V HA -0.296 3.826 4.120 0.004 0.000 0.249 372 V C 2.354 178.382 176.094 -0.110 0.000 1.056 372 V CA 1.694 63.976 62.300 -0.030 0.000 1.022 372 V CB -0.495 31.319 31.823 -0.014 0.000 0.641 372 V HN 0.305 nan 8.190 nan 0.000 0.445 373 L N -0.486 120.678 121.223 -0.099 0.000 2.027 373 L HA -0.176 4.167 4.340 0.004 0.000 0.206 373 L C 2.712 179.534 176.870 -0.080 0.000 1.074 373 L CA 1.730 56.501 54.840 -0.116 0.000 0.745 373 L CB -0.522 41.468 42.059 -0.116 0.000 0.898 373 L HN 0.346 nan 8.230 nan 0.000 0.433 374 E N 0.235 120.400 120.200 -0.058 0.000 2.118 374 E HA -0.215 4.138 4.350 0.004 0.000 0.195 374 E C 2.016 178.627 176.600 0.018 0.000 0.992 374 E CA 1.513 57.917 56.400 0.008 0.000 0.804 374 E CB -0.095 29.610 29.700 0.007 0.000 0.741 374 E HN 0.428 nan 8.360 nan 0.000 0.458 375 A N 0.850 123.614 122.820 -0.092 0.000 1.855 375 A HA -0.192 4.131 4.320 0.004 0.000 0.215 375 A C 2.029 179.278 177.584 -0.558 0.000 1.191 375 A CA 1.731 53.599 52.037 -0.280 0.000 0.613 375 A CB -0.412 18.472 19.000 -0.193 0.000 0.829 375 A HN 0.161 nan 8.150 nan 0.000 0.442 376 K N -1.155 118.992 120.400 -0.422 0.000 2.074 376 K HA -0.230 4.093 4.320 0.004 0.000 0.209 376 K C 2.006 178.562 176.600 -0.074 0.000 1.048 376 K CA 1.630 57.700 56.287 -0.360 0.000 0.926 376 K CB -0.396 31.870 32.500 -0.389 0.000 0.713 376 K HN 0.818 nan 8.250 nan 0.000 0.444 377 W N 2.169 123.347 121.300 -0.202 0.000 2.315 377 W HA -0.252 4.410 4.660 0.004 0.000 0.323 377 W C 1.926 178.411 176.519 -0.056 0.000 1.233 377 W CA 1.401 58.683 57.345 -0.105 0.000 1.267 377 W CB -0.183 29.221 29.460 -0.092 0.000 1.160 377 W HN 0.065 nan 8.180 nan 0.000 0.474 378 R N -1.068 119.431 120.500 -0.002 0.000 2.120 378 R HA -0.189 4.154 4.340 0.004 0.000 0.234 378 R C 1.995 178.310 176.300 0.025 0.000 1.123 378 R CA 1.674 57.735 56.100 -0.066 0.000 0.975 378 R CB -0.657 29.669 30.300 0.043 0.000 0.866 378 R HN 0.263 nan 8.270 nan 0.000 0.446 379 H N 0.382 119.454 119.070 0.003 0.000 2.321 379 H HA -0.133 4.426 4.556 0.004 0.000 0.300 379 H C 1.894 177.198 175.328 -0.039 0.000 1.087 379 H CA 1.230 57.291 56.048 0.021 0.000 1.319 379 H CB -0.506 29.321 29.762 0.107 0.000 1.379 379 H HN 0.081 nan 8.280 nan 0.000 0.501 380 L N 0.612 121.863 121.223 0.047 0.000 2.017 380 L HA -0.106 4.237 4.340 0.004 0.000 0.208 380 L C 2.118 178.888 176.870 -0.166 0.000 1.073 380 L CA 1.424 56.233 54.840 -0.052 0.000 0.745 380 L CB -0.917 41.105 42.059 -0.063 0.000 0.894 380 L HN 0.188 nan 8.230 nan 0.000 0.432 381 L N -0.553 120.470 121.223 -0.333 0.000 2.191 381 L HA -0.185 4.158 4.340 0.004 0.000 0.212 381 L C 2.606 179.369 176.870 -0.179 0.000 1.103 381 L CA 0.955 55.580 54.840 -0.358 0.000 0.769 381 L CB -1.010 40.742 42.059 -0.511 0.000 0.908 381 L HN 0.446 nan 8.230 nan 0.000 0.438 382 A N 0.930 123.686 122.820 -0.107 0.000 1.855 382 A HA -0.207 4.115 4.320 0.004 0.000 0.215 382 A C 2.343 179.906 177.584 -0.035 0.000 1.191 382 A CA 1.456 53.466 52.037 -0.045 0.000 0.613 382 A CB -0.410 18.591 19.000 0.003 0.000 0.829 382 A HN 0.360 nan 8.150 nan 0.000 0.442 383 R N -0.084 120.399 120.500 -0.028 0.000 2.120 383 R HA 0.011 4.354 4.340 0.004 0.000 0.234 383 R C 1.894 178.180 176.300 -0.023 0.000 1.123 383 R CA 1.277 57.366 56.100 -0.019 0.000 0.975 383 R CB -0.573 29.720 30.300 -0.012 0.000 0.866 383 R HN 0.457 nan 8.270 nan 0.000 0.446 384 L N 0.591 121.784 121.223 -0.050 0.000 2.191 384 L HA -0.070 4.272 4.340 0.004 0.000 0.212 384 L C 2.199 179.057 176.870 -0.020 0.000 1.103 384 L CA 0.872 55.683 54.840 -0.048 0.000 0.769 384 L CB -0.562 41.433 42.059 -0.106 0.000 0.908 384 L HN 0.273 nan 8.230 nan 0.000 0.438 385 A N 0.778 123.583 122.820 -0.025 0.000 2.263 385 A HA -0.070 4.253 4.320 0.004 0.000 0.205 385 A C 0.809 178.407 177.584 0.024 0.000 1.226 385 A CA 0.539 52.574 52.037 -0.004 0.000 0.810 385 A CB -0.539 18.452 19.000 -0.015 0.000 0.784 385 A HN 0.522 nan 8.150 nan 0.000 0.486 386 R N -0.941 119.579 120.500 0.033 0.000 2.583 386 R HA 0.319 4.661 4.340 0.004 0.000 0.282 386 R C -0.910 175.426 176.300 0.060 0.000 1.288 386 R CA -0.066 56.059 56.100 0.041 0.000 1.415 386 R CB -0.281 30.031 30.300 0.020 0.000 1.331 386 R HN 0.136 nan 8.270 nan 0.000 0.719 387 V N -1.476 118.507 119.914 0.115 0.000 2.266 387 V HA 0.546 4.668 4.120 0.004 0.000 0.271 387 V C -2.454 173.758 176.094 0.197 0.000 1.032 387 V CA -2.755 59.643 62.300 0.163 0.000 0.806 387 V CB 0.643 32.605 31.823 0.231 0.000 1.052 387 V HN 0.052 nan 8.190 nan 0.000 0.449 388 P HA -0.008 nan 4.420 nan 0.000 0.267 388 P C 1.143 178.269 177.300 -0.291 0.000 1.195 388 P CA 0.213 63.289 63.100 -0.041 0.000 0.773 388 P CB 0.801 32.471 31.700 -0.050 0.000 0.837 389 E N 2.747 122.695 120.200 -0.419 0.000 2.187 389 E HA -0.273 4.080 4.350 0.004 0.000 0.199 389 E C 1.241 177.425 176.600 -0.693 0.000 1.004 389 E CA 1.726 57.580 56.400 -0.910 0.000 0.813 389 E CB -0.055 29.429 29.700 -0.360 0.000 0.736 389 E HN 0.395 nan 8.360 nan 0.000 0.468 390 K N 0.249 120.443 120.400 -0.342 0.000 2.074 390 K HA -0.179 4.143 4.320 0.004 0.000 0.209 390 K C 1.836 178.324 176.600 -0.187 0.000 1.048 390 K CA 1.692 57.853 56.287 -0.210 0.000 0.926 390 K CB -0.109 32.319 32.500 -0.120 0.000 0.713 390 K HN 0.157 nan 8.250 nan 0.000 0.444 391 D N -0.091 120.211 120.400 -0.164 0.000 2.194 391 D HA -0.104 4.539 4.640 0.004 0.000 0.204 391 D C 1.842 178.225 176.300 0.139 0.000 0.964 391 D CA 1.129 55.126 54.000 -0.004 0.000 0.846 391 D CB 0.028 40.863 40.800 0.059 0.000 0.962 391 D HN 0.492 nan 8.370 nan 0.000 0.490 392 Y N -0.207 120.180 120.300 0.145 0.000 2.497 392 Y HA 0.314 4.867 4.550 0.004 0.000 0.265 392 Y C 2.139 178.131 175.900 0.154 0.000 1.111 392 Y CA -0.356 57.905 58.100 0.269 0.000 1.288 392 Y CB -0.227 38.343 38.460 0.184 0.000 1.082 392 Y HN -0.274 nan 8.280 nan 0.000 0.536 393 R N 1.787 122.262 120.500 -0.041 0.000 2.159 393 R HA -0.253 4.089 4.340 0.004 0.000 0.249 393 R C 1.420 177.660 176.300 -0.100 0.000 1.136 393 R CA 2.885 58.970 56.100 -0.025 0.000 0.951 393 R CB -0.697 29.520 30.300 -0.138 0.000 0.876 393 R HN 0.476 nan 8.270 nan 0.000 0.440 394 L N -0.115 120.884 121.223 -0.373 0.000 2.357 394 L HA -0.177 4.165 4.340 0.004 0.000 0.220 394 L C 1.510 178.054 176.870 -0.542 0.000 1.123 394 L CA 1.564 56.046 54.840 -0.596 0.000 0.782 394 L CB -0.702 40.782 42.059 -0.959 0.000 0.910 394 L HN 0.328 nan 8.230 nan 0.000 0.442 395 Y N -2.298 118.051 120.300 0.080 0.000 2.481 395 Y HA 0.200 4.753 4.550 0.005 0.000 0.247 395 Y C 2.186 178.158 175.900 0.120 0.000 1.151 395 Y CA -0.470 57.684 58.100 0.090 0.000 1.238 395 Y CB -0.587 37.904 38.460 0.053 0.000 1.179 395 Y HN 0.111 nan 8.280 nan 0.000 0.524 396 Q N 0.975 120.887 119.800 0.187 0.000 2.096 396 Q HA -0.193 4.150 4.340 0.004 0.000 0.204 396 Q C 1.035 177.057 176.000 0.038 0.000 0.982 396 Q CA 1.788 57.650 55.803 0.098 0.000 0.850 396 Q CB -0.163 28.634 28.738 0.099 0.000 0.901 396 Q HN 0.466 nan 8.270 nan 0.000 0.422 397 D N 0.495 120.931 120.400 0.060 0.000 2.104 397 D HA -0.173 4.470 4.640 0.004 0.000 0.194 397 D C 1.602 177.925 176.300 0.037 0.000 0.994 397 D CA 0.951 54.973 54.000 0.036 0.000 0.830 397 D CB -0.395 40.434 40.800 0.049 0.000 0.959 397 D HN 0.158 nan 8.370 nan 0.000 0.452 398 F N 1.686 121.624 119.950 -0.019 0.000 2.126 398 F HA -0.209 4.320 4.527 0.004 0.000 0.299 398 F C 2.190 177.943 175.800 -0.078 0.000 1.096 398 F CA 1.679 59.669 58.000 -0.017 0.000 1.255 398 F CB -0.249 38.771 39.000 0.034 0.000 0.997 398 F HN -0.060 nan 8.300 nan 0.000 0.479 399 A N 0.515 123.288 122.820 -0.079 0.000 1.883 399 A HA -0.092 4.230 4.320 0.004 0.000 0.217 399 A C 2.540 179.747 177.584 -0.629 0.000 1.186 399 A CA 1.837 53.657 52.037 -0.361 0.000 0.624 399 A CB -1.867 16.951 19.000 -0.305 0.000 0.822 399 A HN 0.525 nan 8.150 nan 0.000 0.444 400 G N -0.640 107.916 108.800 -0.406 0.000 2.469 400 G HA2 -0.307 3.656 3.960 0.004 0.000 0.219 400 G HA3 -0.307 3.656 3.960 0.004 0.000 0.219 400 G C 1.755 176.560 174.900 -0.158 0.000 1.150 400 G CA 1.231 46.176 45.100 -0.257 0.000 0.763 400 G HN 0.606 nan 8.290 nan 0.000 0.561 401 R N -0.107 120.272 120.500 -0.203 0.000 2.092 401 R HA 0.136 4.479 4.340 0.004 0.000 0.231 401 R C 2.522 178.709 176.300 -0.189 0.000 1.119 401 R CA 0.746 56.744 56.100 -0.170 0.000 0.970 401 R CB -0.338 29.840 30.300 -0.203 0.000 0.864 401 R HN 0.384 nan 8.270 nan 0.000 0.440 402 L N 0.218 121.239 121.223 -0.337 0.000 2.046 402 L HA -0.190 4.152 4.340 0.004 0.000 0.208 402 L C 2.230 179.148 176.870 0.079 0.000 1.077 402 L CA 1.053 55.758 54.840 -0.226 0.000 0.747 402 L CB -0.435 41.416 42.059 -0.347 0.000 0.896 402 L HN 0.195 nan 8.230 nan 0.000 0.432 403 F N 0.184 120.070 119.950 -0.105 0.000 2.051 403 F HA -0.172 4.357 4.527 0.004 0.000 0.296 403 F C 2.697 178.464 175.800 -0.055 0.000 1.122 403 F CA 0.901 58.865 58.000 -0.060 0.000 1.201 403 F CB -1.474 37.502 39.000 -0.041 0.000 0.978 403 F HN 0.033 nan 8.300 nan 0.000 0.472 404 A N 0.089 123.003 122.820 0.158 0.000 1.873 404 A HA -0.233 4.089 4.320 0.004 0.000 0.218 404 A C 1.907 179.509 177.584 0.030 0.000 1.193 404 A CA 1.906 53.982 52.037 0.066 0.000 0.629 404 A CB -1.059 17.962 19.000 0.034 0.000 0.826 404 A HN 0.484 nan 8.150 nan 0.000 0.447 405 E N -0.553 119.651 120.200 0.008 0.000 2.485 405 E HA 0.246 4.599 4.350 0.004 0.000 0.194 405 E C 0.830 177.432 176.600 0.003 0.000 1.098 405 E CA 0.097 56.494 56.400 -0.006 0.000 0.878 405 E CB -0.511 29.171 29.700 -0.030 0.000 0.939 405 E HN 0.716 nan 8.360 nan 0.000 0.503 406 G N 2.597 111.411 108.800 0.022 0.000 2.396 406 G HA2 -0.347 3.615 3.960 0.004 0.000 0.288 406 G HA3 -0.347 3.615 3.960 0.004 0.000 0.288 406 G C 0.068 174.978 174.900 0.016 0.000 0.926 406 G CA 0.337 45.448 45.100 0.020 0.000 1.211 406 G HN 0.236 nan 8.290 nan 0.000 0.496 407 R N 0.101 120.616 120.500 0.025 0.000 3.956 407 R HA 0.349 4.691 4.340 0.004 0.000 0.237 407 R C 2.037 178.358 176.300 0.036 0.000 1.552 407 R CA 0.131 56.240 56.100 0.016 0.000 1.529 407 R CB 0.264 30.558 30.300 -0.011 0.000 1.376 407 R HN 0.507 nan 8.270 nan 0.000 0.733 408 V N -1.717 118.215 119.914 0.030 0.000 2.720 408 V HA -0.182 3.941 4.120 0.004 0.000 0.256 408 V C 1.465 177.576 176.094 0.029 0.000 1.082 408 V CA 1.372 63.691 62.300 0.031 0.000 1.101 408 V CB -0.235 31.590 31.823 0.003 0.000 0.693 408 V HN 0.502 nan 8.190 nan 0.000 0.479 409 E N 0.738 120.952 120.200 0.023 0.000 2.107 409 E HA -0.075 4.278 4.350 0.004 0.000 0.191 409 E C 2.300 178.922 176.600 0.036 0.000 0.982 409 E CA 1.329 57.742 56.400 0.022 0.000 0.809 409 E CB -0.124 29.586 29.700 0.016 0.000 0.756 409 E HN 0.597 nan 8.360 nan 0.000 0.459 410 V N 0.990 120.933 119.914 0.048 0.000 2.307 410 V HA -0.215 3.907 4.120 0.004 0.000 0.245 410 V C 2.364 178.506 176.094 0.080 0.000 1.045 410 V CA 1.257 63.599 62.300 0.070 0.000 1.024 410 V CB -0.436 31.437 31.823 0.083 0.000 0.651 410 V HN 0.116 nan 8.190 nan 0.000 0.449 411 V N 0.407 120.371 119.914 0.084 0.000 2.490 411 V HA -0.247 3.875 4.120 0.004 0.000 0.250 411 V C 2.685 178.827 176.094 0.079 0.000 1.061 411 V CA 1.949 64.309 62.300 0.100 0.000 1.064 411 V CB -1.048 30.853 31.823 0.129 0.000 0.670 411 V HN 0.559 nan 8.190 nan 0.000 0.461 412 A N -0.043 122.810 122.820 0.054 0.000 1.898 412 A HA -0.042 4.280 4.320 0.004 0.000 0.216 412 A C 2.409 180.014 177.584 0.034 0.000 1.181 412 A CA 1.787 53.844 52.037 0.033 0.000 0.620 412 A CB -0.696 18.311 19.000 0.011 0.000 0.819 412 A HN 0.555 nan 8.150 nan 0.000 0.442 413 A N -0.574 122.268 122.820 0.037 0.000 2.015 413 A HA 0.014 4.337 4.320 0.004 0.000 0.219 413 A C 2.156 179.761 177.584 0.036 0.000 1.163 413 A CA 1.324 53.380 52.037 0.032 0.000 0.646 413 A CB -0.471 18.550 19.000 0.034 0.000 0.806 413 A HN 0.509 nan 8.150 nan 0.000 0.448 414 L N -0.574 120.679 121.223 0.049 0.000 2.005 414 L HA -0.099 4.243 4.340 0.004 0.000 0.207 414 L C 2.417 179.316 176.870 0.049 0.000 1.072 414 L CA 1.273 56.142 54.840 0.048 0.000 0.744 414 L CB -0.303 41.796 42.059 0.066 0.000 0.895 414 L HN 0.401 nan 8.230 nan 0.000 0.433 415 L N -0.454 120.810 121.223 0.070 0.000 2.191 415 L HA -0.206 4.137 4.340 0.004 0.000 0.212 415 L C 2.767 179.669 176.870 0.054 0.000 1.103 415 L CA 1.004 55.897 54.840 0.088 0.000 0.769 415 L CB -0.738 41.392 42.059 0.118 0.000 0.908 415 L HN 0.318 nan 8.230 nan 0.000 0.438 416 A N 0.146 122.986 122.820 0.033 0.000 1.898 416 A HA -0.125 4.197 4.320 0.004 0.000 0.216 416 A C 2.102 179.697 177.584 0.017 0.000 1.181 416 A CA 1.151 53.199 52.037 0.018 0.000 0.620 416 A CB -0.561 18.446 19.000 0.012 0.000 0.819 416 A HN 0.388 nan 8.150 nan 0.000 0.442 417 L N -0.988 120.246 121.223 0.018 0.000 2.622 417 L HA 0.063 4.405 4.340 0.004 0.000 0.233 417 L C 1.727 178.605 176.870 0.013 0.000 1.156 417 L CA 0.307 55.154 54.840 0.012 0.000 0.866 417 L CB -0.144 41.919 42.059 0.007 0.000 0.980 417 L HN 0.381 nan 8.230 nan 0.000 0.448 418 L N -1.942 119.294 121.223 0.022 0.000 2.758 418 L HA 0.206 4.549 4.340 0.004 0.000 0.234 418 L C 0.801 177.690 176.870 0.032 0.000 1.049 418 L CA -0.073 54.781 54.840 0.024 0.000 0.908 418 L CB 0.596 42.671 42.059 0.027 0.000 1.362 418 L HN 0.064 nan 8.230 nan 0.000 0.499 419 L N 0.000 121.243 121.223 0.034 0.000 2.949 419 L HA 0.000 4.343 4.340 0.004 0.000 0.249 419 L CA 0.000 54.848 54.840 0.013 0.000 0.813 419 L CB 0.000 42.073 42.059 0.023 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502