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 2rhi_1_A DATA FIRST_RESID 205 DATA SEQUENCE CWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSECHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYKEEEF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE DRMNPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFCW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLGPREPS SAVD 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 205 C HA 0.000 nan 4.460 nan 0.000 0.325 205 C C 0.000 175.034 174.990 0.073 0.000 1.270 205 C CA 0.000 59.054 59.018 0.060 0.000 1.963 205 C CB 0.000 27.779 27.740 0.065 0.000 2.134 206 W N 4.415 125.682 121.300 -0.055 0.000 2.223 206 W HA 0.501 5.166 4.660 0.009 0.000 0.334 206 W C 0.284 176.753 176.519 -0.084 0.000 1.334 206 W CA 1.849 59.139 57.345 -0.091 0.000 1.246 206 W CB 0.812 30.179 29.460 -0.154 0.000 1.184 206 W HN 0.717 nan 8.180 nan 0.000 0.563 207 S N 3.650 118.986 115.700 -0.607 0.000 2.564 207 S HA 0.301 4.776 4.470 0.008 0.000 0.274 207 S C -0.104 174.005 174.600 -0.819 0.000 1.124 207 S CA -1.082 56.881 58.200 -0.395 0.000 0.869 207 S CB 0.626 63.740 63.200 -0.143 0.000 1.105 207 S HN 0.716 nan 8.310 nan 0.000 0.472 208 W N 1.153 122.271 121.300 -0.303 0.000 2.355 208 W HA -0.015 4.648 4.660 0.006 0.000 0.309 208 W C 2.531 178.981 176.519 -0.115 0.000 1.206 208 W CA 1.645 58.903 57.345 -0.146 0.000 1.284 208 W CB -0.135 29.395 29.460 0.117 0.000 1.145 208 W HN 0.978 nan 8.180 nan 0.000 0.502 209 E N 0.724 121.014 120.200 0.150 0.000 2.070 209 E HA -0.261 4.094 4.350 0.008 0.000 0.197 209 E C 2.156 178.754 176.600 -0.004 0.000 1.004 209 E CA 2.677 59.121 56.400 0.074 0.000 0.805 209 E CB -0.609 29.117 29.700 0.042 0.000 0.744 209 E HN 0.159 nan 8.360 nan 0.000 0.451 210 S N -1.058 114.580 115.700 -0.103 0.000 2.387 210 S HA -0.166 4.309 4.470 0.008 0.000 0.226 210 S C 2.156 176.686 174.600 -0.117 0.000 1.026 210 S CA 0.939 59.062 58.200 -0.128 0.000 0.972 210 S CB -0.822 62.264 63.200 -0.190 0.000 0.814 210 S HN 0.445 nan 8.310 nan 0.000 0.477 211 Y N 2.618 122.695 120.300 -0.372 0.000 2.181 211 Y HA 0.081 4.635 4.550 0.007 0.000 0.288 211 Y C 1.959 177.845 175.900 -0.023 0.000 1.146 211 Y CA 1.086 59.025 58.100 -0.270 0.000 1.164 211 Y CB -0.600 37.585 38.460 -0.458 0.000 0.982 211 Y HN 0.214 nan 8.280 nan 0.000 0.515 212 L N -0.211 121.038 121.223 0.044 0.000 2.131 212 L HA -0.185 4.160 4.340 0.008 0.000 0.210 212 L C 2.424 179.264 176.870 -0.051 0.000 1.092 212 L CA 1.329 56.177 54.840 0.014 0.000 0.759 212 L CB -0.517 41.627 42.059 0.142 0.000 0.903 212 L HN 0.149 nan 8.230 nan 0.000 0.435 213 E N 0.053 120.229 120.200 -0.040 0.000 2.072 213 E HA -0.243 4.112 4.350 0.008 0.000 0.191 213 E C 2.012 178.574 176.600 -0.063 0.000 0.985 213 E CA 1.094 57.470 56.400 -0.040 0.000 0.801 213 E CB -0.069 29.613 29.700 -0.030 0.000 0.750 213 E HN 0.541 nan 8.360 nan 0.000 0.452 214 E N 0.510 120.656 120.200 -0.090 0.000 2.077 214 E HA -0.182 4.173 4.350 0.008 0.000 0.193 214 E C 1.694 178.222 176.600 -0.121 0.000 0.989 214 E CA 0.884 57.232 56.400 -0.087 0.000 0.800 214 E CB 0.233 29.893 29.700 -0.066 0.000 0.746 214 E HN 0.072 nan 8.360 nan 0.000 0.452 215 Q N 0.073 119.737 119.800 -0.227 0.000 2.424 215 Q HA 0.010 4.355 4.340 0.008 0.000 0.204 215 Q C -0.094 175.840 176.000 -0.110 0.000 0.933 215 Q CA 0.311 55.984 55.803 -0.217 0.000 0.929 215 Q CB 0.567 29.045 28.738 -0.433 0.000 1.037 215 Q HN 0.123 nan 8.270 nan 0.000 0.511 216 K N -0.290 120.061 120.400 -0.082 0.000 3.244 216 K HA -0.170 4.154 4.320 0.008 0.000 0.270 216 K C -0.393 176.194 176.600 -0.022 0.000 1.016 216 K CA 0.887 57.152 56.287 -0.037 0.000 0.754 216 K CB -2.366 30.119 32.500 -0.024 0.000 1.326 216 K HN 0.314 nan 8.250 nan 0.000 0.465 217 A N 0.345 123.153 122.820 -0.020 0.000 2.387 217 A HA 0.929 5.254 4.320 0.008 0.000 0.298 217 A C 0.194 177.810 177.584 0.055 0.000 1.165 217 A CA -0.775 51.277 52.037 0.024 0.000 0.814 217 A CB 1.315 20.336 19.000 0.035 0.000 1.357 217 A HN 0.464 nan 8.150 nan 0.000 0.443 218 I N -2.033 118.582 120.570 0.074 0.000 2.892 218 I HA 0.809 4.983 4.170 0.008 0.000 0.306 218 I C -0.049 176.114 176.117 0.077 0.000 1.078 218 I CA -0.620 60.719 61.300 0.064 0.000 1.032 218 I CB 2.365 40.390 38.000 0.041 0.000 1.229 218 I HN 0.676 nan 8.210 nan 0.000 0.435 219 T N 1.182 115.756 114.554 0.034 0.000 2.934 219 T HA 0.756 5.111 4.350 0.008 0.000 0.283 219 T C 0.172 174.894 174.700 0.037 0.000 1.005 219 T CA -0.649 61.446 62.100 -0.008 0.000 1.041 219 T CB 1.517 70.300 68.868 -0.142 0.000 1.042 219 T HN 0.949 nan 8.240 nan 0.000 0.505 220 A N 2.865 125.747 122.820 0.103 0.000 2.454 220 A HA 0.553 4.878 4.320 0.008 0.000 0.260 220 A C -2.308 175.360 177.584 0.140 0.000 1.106 220 A CA -1.394 50.722 52.037 0.132 0.000 0.780 220 A CB -0.850 18.349 19.000 0.332 0.000 1.044 220 A HN 0.687 nan 8.150 nan 0.000 0.498 221 P HA 0.082 nan 4.420 nan 0.000 0.269 221 P C 1.128 178.523 177.300 0.158 0.000 1.209 221 P CA -0.328 62.797 63.100 0.041 0.000 0.776 221 P CB 0.657 32.344 31.700 -0.022 0.000 0.876 222 V N 2.066 122.053 119.914 0.122 0.000 2.469 222 V HA -0.255 3.870 4.120 0.008 0.000 0.251 222 V C 2.169 178.391 176.094 0.212 0.000 1.064 222 V CA 2.644 65.038 62.300 0.156 0.000 1.066 222 V CB -1.396 30.442 31.823 0.024 0.000 0.667 222 V HN 0.729 nan 8.190 nan 0.000 0.461 223 S N -0.187 115.568 115.700 0.091 0.000 2.469 223 S HA -0.069 4.406 4.470 0.008 0.000 0.238 223 S C 1.715 176.310 174.600 -0.008 0.000 0.998 223 S CA 1.181 59.407 58.200 0.043 0.000 0.957 223 S CB -0.533 62.669 63.200 0.002 0.000 0.764 223 S HN 0.592 nan 8.310 nan 0.000 0.514 224 L N -0.668 120.494 121.223 -0.102 0.000 2.492 224 L HA 0.313 4.658 4.340 0.008 0.000 0.223 224 L C 0.127 176.778 176.870 -0.365 0.000 1.132 224 L CA 0.091 54.668 54.840 -0.439 0.000 0.850 224 L CB -0.281 41.107 42.059 -1.118 0.000 0.966 224 L HN 0.248 nan 8.230 nan 0.000 0.454 225 F N -0.531 119.390 119.950 -0.049 0.000 2.408 225 F HA 0.324 4.856 4.527 0.009 0.000 0.325 225 F C 0.836 176.673 175.800 0.062 0.000 1.082 225 F CA -0.914 57.133 58.000 0.079 0.000 1.032 225 F CB 0.482 39.535 39.000 0.088 0.000 1.259 225 F HN -0.161 nan 8.300 nan 0.000 0.503 226 Q N 1.110 121.079 119.800 0.281 0.000 2.354 226 Q HA 0.056 4.401 4.340 0.008 0.000 0.244 226 Q C 0.621 176.725 176.000 0.174 0.000 0.969 226 Q CA -0.051 55.859 55.803 0.179 0.000 0.885 226 Q CB 0.701 29.525 28.738 0.143 0.000 1.241 226 Q HN 0.593 nan 8.270 nan 0.000 0.461 227 D N 0.715 121.191 120.400 0.128 0.000 2.133 227 D HA -0.166 4.479 4.640 0.008 0.000 0.195 227 D C 1.651 178.021 176.300 0.116 0.000 0.997 227 D CA 1.977 56.040 54.000 0.105 0.000 0.840 227 D CB -0.017 40.835 40.800 0.086 0.000 0.947 227 D HN 0.623 nan 8.370 nan 0.000 0.452 228 S N 0.109 115.888 115.700 0.131 0.000 2.419 228 S HA -0.169 4.306 4.470 0.008 0.000 0.233 228 S C 1.811 176.535 174.600 0.206 0.000 1.016 228 S CA 0.775 59.071 58.200 0.160 0.000 0.974 228 S CB -0.314 62.969 63.200 0.138 0.000 0.786 228 S HN 0.327 nan 8.310 nan 0.000 0.492 229 Q N 0.565 120.474 119.800 0.180 0.000 2.269 229 Q HA 0.314 4.659 4.340 0.008 0.000 0.201 229 Q C 2.266 178.364 176.000 0.163 0.000 0.946 229 Q CA 0.980 56.884 55.803 0.169 0.000 0.877 229 Q CB -0.199 28.635 28.738 0.160 0.000 0.963 229 Q HN 0.759 nan 8.270 nan 0.000 0.472 230 A N 0.376 123.271 122.820 0.124 0.000 2.115 230 A HA 0.103 4.428 4.320 0.008 0.000 0.211 230 A C 0.935 178.578 177.584 0.097 0.000 1.169 230 A CA -0.236 51.839 52.037 0.062 0.000 0.787 230 A CB 0.207 19.201 19.000 -0.010 0.000 0.858 230 A HN 0.191 nan 8.150 nan 0.000 0.474 231 V N 2.435 122.380 119.914 0.051 0.000 2.557 231 V HA 0.180 4.305 4.120 0.008 0.000 0.301 231 V C 1.323 177.273 176.094 -0.240 0.000 1.026 231 V CA 1.625 63.836 62.300 -0.148 0.000 1.137 231 V CB 0.892 32.635 31.823 -0.133 0.000 0.917 231 V HN 0.645 nan 8.190 nan 0.000 0.484 232 T N 1.920 116.242 114.554 -0.387 0.000 3.004 232 T HA 0.138 4.492 4.350 0.008 0.000 0.266 232 T C 1.128 175.618 174.700 -0.350 0.000 0.986 232 T CA 0.688 62.514 62.100 -0.457 0.000 0.902 232 T CB -0.342 68.314 68.868 -0.353 0.000 1.118 232 T HN 0.918 nan 8.240 nan 0.000 0.522 233 H N 0.181 119.114 119.070 -0.228 0.000 2.539 233 H HA 0.359 4.920 4.556 0.009 0.000 0.269 233 H C -0.374 174.863 175.328 -0.152 0.000 0.980 233 H CA -0.846 55.103 56.048 -0.164 0.000 1.152 233 H CB -0.069 29.638 29.762 -0.093 0.000 1.407 233 H HN 0.120 nan 8.280 nan 0.000 0.564 234 N N 2.336 121.047 118.700 0.019 0.000 2.514 234 N HA 0.099 4.844 4.740 0.008 0.000 0.277 234 N C -0.142 175.398 175.510 0.050 0.000 1.126 234 N CA -0.253 52.829 53.050 0.054 0.000 0.978 234 N CB 1.385 39.925 38.487 0.089 0.000 1.106 234 N HN 0.207 nan 8.380 nan 0.000 0.461 235 K N 1.312 121.784 120.400 0.119 0.000 2.218 235 K HA 0.129 4.454 4.320 0.008 0.000 0.276 235 K C -0.032 176.702 176.600 0.223 0.000 1.022 235 K CA -0.407 55.956 56.287 0.126 0.000 0.946 235 K CB 0.619 33.156 32.500 0.063 0.000 1.000 235 K HN 0.432 nan 8.250 nan 0.000 0.468 236 N N 1.326 120.156 118.700 0.216 0.000 2.469 236 N HA 0.111 4.855 4.740 0.008 0.000 0.239 236 N C 0.586 176.133 175.510 0.061 0.000 1.053 236 N CA -0.076 53.077 53.050 0.171 0.000 0.937 236 N CB 0.735 39.324 38.487 0.170 0.000 1.163 236 N HN 0.666 nan 8.380 nan 0.000 0.509 237 G N 2.396 111.161 108.800 -0.059 0.000 2.985 237 G HA2 0.015 3.980 3.960 0.008 0.000 0.209 237 G HA3 0.015 3.980 3.960 0.008 0.000 0.209 237 G C 0.211 174.958 174.900 -0.255 0.000 1.165 237 G CA -0.200 44.802 45.100 -0.162 0.000 0.776 237 G HN 0.467 nan 8.290 nan 0.000 0.541 238 F N 1.417 121.284 119.950 -0.139 0.000 2.529 238 F HA 0.373 4.906 4.527 0.009 0.000 0.365 238 F C 0.716 176.461 175.800 -0.092 0.000 1.102 238 F CA 0.080 57.993 58.000 -0.145 0.000 1.271 238 F CB 1.013 39.897 39.000 -0.193 0.000 1.120 238 F HN -0.237 nan 8.300 nan 0.000 0.579 239 K N 2.995 123.453 120.400 0.096 0.000 2.375 239 K HA 0.375 4.700 4.320 0.008 0.000 0.249 239 K C -1.148 175.477 176.600 0.041 0.000 0.942 239 K CA -1.305 55.009 56.287 0.046 0.000 0.806 239 K CB 2.339 34.847 32.500 0.013 0.000 1.227 239 K HN 0.429 nan 8.250 nan 0.000 0.430 240 L N 1.603 122.833 121.223 0.012 0.000 2.640 240 L HA 0.046 4.391 4.340 0.008 0.000 0.280 240 L C 1.186 178.060 176.870 0.007 0.000 1.229 240 L CA 2.348 57.184 54.840 -0.007 0.000 0.919 240 L CB -0.510 41.538 42.059 -0.017 0.000 1.168 240 L HN 1.011 nan 8.230 nan 0.000 0.496 241 G N 3.211 112.016 108.800 0.009 0.000 2.241 241 G HA2 -0.288 3.677 3.960 0.008 0.000 0.244 241 G HA3 -0.288 3.677 3.960 0.008 0.000 0.244 241 G C 0.535 175.477 174.900 0.070 0.000 0.998 241 G CA 0.222 45.341 45.100 0.032 0.000 0.621 241 G HN 0.584 nan 8.290 nan 0.000 0.519 242 M N 0.991 120.639 119.600 0.081 0.000 2.249 242 M HA 0.317 4.802 4.480 0.008 0.000 0.340 242 M C 0.664 177.064 176.300 0.168 0.000 1.166 242 M CA 0.801 56.172 55.300 0.119 0.000 1.115 242 M CB 0.520 33.203 32.600 0.137 0.000 1.606 242 M HN 0.116 nan 8.290 nan 0.000 0.448 243 K N 3.465 123.993 120.400 0.214 0.000 2.156 243 K HA 0.853 5.178 4.320 0.008 0.000 0.250 243 K C -0.836 175.934 176.600 0.283 0.000 0.955 243 K CA -0.706 55.774 56.287 0.322 0.000 0.855 243 K CB 1.772 34.596 32.500 0.539 0.000 1.101 243 K HN 0.614 nan 8.250 nan 0.000 0.434 244 L N -2.383 119.055 121.223 0.358 0.000 2.786 244 L HA 0.553 4.898 4.340 0.008 0.000 0.259 244 L C -1.350 175.745 176.870 0.374 0.000 1.099 244 L CA -1.206 53.794 54.840 0.267 0.000 0.995 244 L CB 1.388 43.646 42.059 0.331 0.000 1.580 244 L HN 0.453 nan 8.230 nan 0.000 0.373 245 E N -0.902 119.450 120.200 0.253 0.000 2.277 245 E HA 0.798 5.152 4.350 0.008 0.000 0.266 245 E C -0.880 175.828 176.600 0.178 0.000 0.901 245 E CA -0.880 55.711 56.400 0.317 0.000 0.782 245 E CB 2.379 32.342 29.700 0.437 0.000 1.228 245 E HN 0.965 nan 8.360 nan 0.000 0.424 246 G N 0.839 109.788 108.800 0.249 0.000 2.547 246 G HA2 0.415 4.379 3.960 0.008 0.000 0.291 246 G HA3 0.415 4.379 3.960 0.008 0.000 0.291 246 G C -0.952 174.115 174.900 0.278 0.000 1.471 246 G CA -0.960 44.239 45.100 0.165 0.000 0.798 246 G HN 0.577 nan 8.290 nan 0.000 0.504 247 I N -1.166 119.489 120.570 0.143 0.000 2.720 247 I HA 0.546 4.720 4.170 0.008 0.000 0.287 247 I C -0.548 175.616 176.117 0.079 0.000 1.090 247 I CA -0.626 60.705 61.300 0.053 0.000 1.384 247 I CB 1.438 39.413 38.000 -0.041 0.000 1.420 247 I HN 0.287 nan 8.210 nan 0.000 0.575 248 D N 5.922 126.405 120.400 0.138 0.000 2.325 248 D HA 0.262 4.907 4.640 0.008 0.000 0.251 248 D C -1.791 174.471 176.300 -0.063 0.000 1.196 248 D CA -2.408 51.643 54.000 0.084 0.000 0.866 248 D CB 1.620 42.471 40.800 0.085 0.000 1.101 248 D HN 0.326 nan 8.370 nan 0.000 0.476 249 P HA -0.141 nan 4.420 nan 0.000 0.217 249 P C 0.542 177.787 177.300 -0.092 0.000 1.148 249 P CA 1.178 64.144 63.100 -0.224 0.000 0.828 249 P CB 0.335 31.776 31.700 -0.432 0.000 0.783 250 Q N -2.923 116.817 119.800 -0.100 0.000 2.246 250 Q HA 0.113 4.458 4.340 0.008 0.000 0.202 250 Q C -0.048 175.938 176.000 -0.025 0.000 0.883 250 Q CA 0.280 56.041 55.803 -0.069 0.000 0.952 250 Q CB -0.308 28.372 28.738 -0.096 0.000 1.078 250 Q HN 0.393 nan 8.270 nan 0.000 0.493 251 H N -1.653 117.377 119.070 -0.067 0.000 2.927 251 H HA 0.175 4.737 4.556 0.010 0.000 0.213 251 H C -2.188 173.146 175.328 0.009 0.000 1.363 251 H CA -1.514 54.514 56.048 -0.033 0.000 1.369 251 H CB 0.926 30.663 29.762 -0.040 0.000 2.040 251 H HN -0.021 nan 8.280 nan 0.000 0.544 252 P HA -0.225 nan 4.420 nan 0.000 0.219 252 P C 1.409 178.831 177.300 0.203 0.000 1.145 252 P CA 1.803 65.039 63.100 0.227 0.000 0.813 252 P CB 0.212 32.041 31.700 0.214 0.000 0.771 253 S N -3.675 112.094 115.700 0.115 0.000 2.528 253 S HA 0.107 4.582 4.470 0.008 0.000 0.219 253 S C 0.930 175.468 174.600 -0.104 0.000 0.985 253 S CA 0.159 58.376 58.200 0.027 0.000 0.914 253 S CB -0.491 62.741 63.200 0.053 0.000 0.776 253 S HN -0.102 nan 8.310 nan 0.000 0.526 254 M N 1.796 121.318 119.600 -0.129 0.000 2.363 254 M HA 0.462 4.947 4.480 0.008 0.000 0.343 254 M C -1.444 174.693 176.300 -0.272 0.000 1.165 254 M CA -0.688 54.484 55.300 -0.215 0.000 1.046 254 M CB 0.869 33.345 32.600 -0.206 0.000 1.648 254 M HN 0.142 nan 8.290 nan 0.000 0.452 255 Y N 1.698 122.010 120.300 0.020 0.000 2.364 255 Y HA 0.629 5.185 4.550 0.010 0.000 0.340 255 Y C -0.663 175.167 175.900 -0.117 0.000 0.975 255 Y CA -0.412 57.745 58.100 0.095 0.000 1.089 255 Y CB 1.438 39.978 38.460 0.134 0.000 1.192 255 Y HN 0.462 nan 8.280 nan 0.000 0.454 256 F N 2.180 122.241 119.950 0.185 0.000 2.611 256 F HA 0.545 5.077 4.527 0.008 0.000 0.324 256 F C -0.526 175.318 175.800 0.073 0.000 1.061 256 F CA -1.251 56.809 58.000 0.101 0.000 0.954 256 F CB 1.196 40.369 39.000 0.288 0.000 1.301 256 F HN 0.142 nan 8.300 nan 0.000 0.482 257 I N 3.437 124.109 120.570 0.171 0.000 2.371 257 I HA 0.305 4.480 4.170 0.008 0.000 0.290 257 I C -0.279 175.936 176.117 0.163 0.000 1.028 257 I CA -0.171 61.191 61.300 0.104 0.000 1.345 257 I CB 0.269 38.112 38.000 -0.261 0.000 1.407 257 I HN 0.332 nan 8.210 nan 0.000 0.501 258 L N 5.523 126.849 121.223 0.171 0.000 2.341 258 L HA 0.611 4.956 4.340 0.008 0.000 0.267 258 L C 0.007 176.946 176.870 0.115 0.000 1.009 258 L CA -0.554 54.304 54.840 0.029 0.000 0.819 258 L CB 2.340 44.323 42.059 -0.126 0.000 1.323 258 L HN 0.464 nan 8.230 nan 0.000 0.425 259 T N 0.557 115.150 114.554 0.066 0.000 2.863 259 T HA 0.380 4.735 4.350 0.008 0.000 0.285 259 T C -0.398 174.285 174.700 -0.027 0.000 1.009 259 T CA -0.463 61.695 62.100 0.097 0.000 0.989 259 T CB 2.252 71.221 68.868 0.169 0.000 1.004 259 T HN 0.182 nan 8.240 nan 0.000 0.455 260 V N 3.188 123.081 119.914 -0.034 0.000 2.415 260 V HA 0.300 4.425 4.120 0.008 0.000 0.267 260 V C 1.177 177.197 176.094 -0.123 0.000 1.042 260 V CA 0.144 62.369 62.300 -0.125 0.000 1.000 260 V CB 0.343 32.130 31.823 -0.059 0.000 1.015 260 V HN 1.151 nan 8.190 nan 0.000 0.478 261 A N 4.487 127.184 122.820 -0.204 0.000 2.095 261 A HA 0.282 4.607 4.320 0.008 0.000 0.212 261 A C 0.781 178.242 177.584 -0.205 0.000 1.162 261 A CA 0.377 52.298 52.037 -0.192 0.000 0.753 261 A CB 0.220 19.092 19.000 -0.213 0.000 0.840 261 A HN 0.762 nan 8.150 nan 0.000 0.468 262 E N -1.273 118.764 120.200 -0.272 0.000 2.380 262 E HA 0.496 4.850 4.350 0.008 0.000 0.281 262 E C -2.175 174.312 176.600 -0.189 0.000 0.999 262 E CA -0.478 55.794 56.400 -0.212 0.000 0.800 262 E CB 2.134 31.689 29.700 -0.243 0.000 1.228 262 E HN -0.040 nan 8.360 nan 0.000 0.436 263 V N 2.196 122.084 119.914 -0.045 0.000 2.588 263 V HA 0.526 4.651 4.120 0.008 0.000 0.304 263 V C -0.888 175.266 176.094 0.100 0.000 1.042 263 V CA -0.737 61.577 62.300 0.023 0.000 0.877 263 V CB 1.519 33.354 31.823 0.020 0.000 0.996 263 V HN 0.786 nan 8.190 nan 0.000 0.425 264 C N 4.886 124.295 119.300 0.183 0.000 2.679 264 C HA 0.726 5.191 4.460 0.008 0.000 0.354 264 C C 0.995 176.059 174.990 0.123 0.000 1.067 264 C CA 0.524 59.597 59.018 0.092 0.000 1.317 264 C CB -0.223 27.533 27.740 0.027 0.000 1.843 264 C HN 1.641 nan 8.230 nan 0.000 0.459 265 G N 4.668 113.502 108.800 0.056 0.000 2.591 265 G HA2 -0.356 3.608 3.960 0.008 0.000 0.298 265 G HA3 -0.356 3.608 3.960 0.008 0.000 0.298 265 G C 0.205 175.185 174.900 0.133 0.000 1.195 265 G CA 1.149 46.292 45.100 0.071 0.000 0.989 265 G HN 1.303 nan 8.290 nan 0.000 0.551 266 Y N 3.896 124.152 120.300 -0.073 0.000 2.532 266 Y HA 0.508 5.062 4.550 0.007 0.000 0.283 266 Y C 1.513 177.489 175.900 0.127 0.000 1.181 266 Y CA 0.225 58.304 58.100 -0.034 0.000 1.256 266 Y CB -0.081 38.258 38.460 -0.201 0.000 1.112 266 Y HN 0.424 nan 8.280 nan 0.000 0.521 267 R N 0.501 121.128 120.500 0.212 0.000 2.873 267 R HA 0.778 5.123 4.340 0.008 0.000 0.264 267 R C -1.466 174.958 176.300 0.208 0.000 1.026 267 R CA -1.108 55.147 56.100 0.257 0.000 1.002 267 R CB 2.014 32.613 30.300 0.498 0.000 1.174 267 R HN 0.150 nan 8.270 nan 0.000 0.488 268 L N -2.046 119.240 121.223 0.105 0.000 2.466 268 L HA 0.664 5.009 4.340 0.008 0.000 0.258 268 L C -0.889 175.653 176.870 -0.547 0.000 0.973 268 L CA -1.184 53.535 54.840 -0.201 0.000 0.826 268 L CB 2.234 44.071 42.059 -0.370 0.000 1.372 268 L HN 0.493 nan 8.230 nan 0.000 0.409 269 R N 2.301 122.189 120.500 -1.019 0.000 2.265 269 R HA 0.769 5.114 4.340 0.008 0.000 0.319 269 R C -1.526 174.288 176.300 -0.811 0.000 1.006 269 R CA -0.465 54.829 56.100 -1.343 0.000 0.880 269 R CB 1.148 30.429 30.300 -1.698 0.000 1.077 269 R HN 0.793 nan 8.270 nan 0.000 0.454 270 L N 3.493 124.186 121.223 -0.884 0.000 2.325 270 L HA 0.423 4.768 4.340 0.008 0.000 0.278 270 L C -0.486 176.066 176.870 -0.530 0.000 1.023 270 L CA -1.031 53.352 54.840 -0.762 0.000 0.811 270 L CB 1.661 43.054 42.059 -1.110 0.000 1.249 270 L HN 0.692 nan 8.230 nan 0.000 0.431 271 H N 1.708 120.556 119.070 -0.370 0.000 2.489 271 H HA 0.417 4.978 4.556 0.008 0.000 0.343 271 H C -1.239 174.050 175.328 -0.066 0.000 1.086 271 H CA -0.586 55.382 56.048 -0.133 0.000 1.198 271 H CB 1.151 30.882 29.762 -0.052 0.000 1.490 271 H HN 0.272 nan 8.280 nan 0.000 0.504 272 F N 3.511 123.183 119.950 -0.463 0.000 2.462 272 F HA 0.095 4.626 4.527 0.006 0.000 0.360 272 F C 0.395 176.018 175.800 -0.295 0.000 1.134 272 F CA -0.312 57.536 58.000 -0.252 0.000 1.148 272 F CB -0.004 38.853 39.000 -0.238 0.000 1.147 272 F HN 0.617 nan 8.300 nan 0.000 0.550 273 D N 2.535 123.002 120.400 0.112 0.000 2.658 273 D HA 0.237 4.882 4.640 0.008 0.000 0.230 273 D C 1.176 177.543 176.300 0.112 0.000 1.118 273 D CA 1.899 56.016 54.000 0.195 0.000 0.848 273 D CB 0.524 41.471 40.800 0.244 0.000 1.160 273 D HN 0.820 nan 8.370 nan 0.000 0.497 274 G N 1.125 110.000 108.800 0.125 0.000 2.253 274 G HA2 -0.313 3.652 3.960 0.008 0.000 0.251 274 G HA3 -0.313 3.652 3.960 0.008 0.000 0.251 274 G C 0.104 174.878 174.900 -0.210 0.000 0.998 274 G CA 0.145 45.208 45.100 -0.061 0.000 0.621 274 G HN 0.461 nan 8.290 nan 0.000 0.524 275 Y N 0.911 121.271 120.300 0.101 0.000 2.480 275 Y HA 0.718 5.274 4.550 0.010 0.000 0.323 275 Y C 1.178 177.199 175.900 0.200 0.000 1.267 275 Y CA -0.279 57.875 58.100 0.090 0.000 1.336 275 Y CB 0.914 39.344 38.460 -0.050 0.000 1.361 275 Y HN 0.166 nan 8.280 nan 0.000 0.518 276 S N 0.588 116.556 115.700 0.446 0.000 2.560 276 S HA -0.036 4.439 4.470 0.008 0.000 0.284 276 S C 1.059 175.869 174.600 0.350 0.000 1.327 276 S CA -0.213 58.180 58.200 0.321 0.000 1.055 276 S CB 0.194 63.497 63.200 0.171 0.000 0.868 276 S HN 0.769 nan 8.310 nan 0.000 0.506 277 E N 2.217 122.593 120.200 0.293 0.000 2.478 277 E HA -0.099 4.256 4.350 0.008 0.000 0.198 277 E C 1.833 178.525 176.600 0.154 0.000 1.046 277 E CA 1.068 57.644 56.400 0.294 0.000 0.870 277 E CB -0.779 29.016 29.700 0.158 0.000 0.818 277 E HN 0.796 nan 8.360 nan 0.000 0.527 278 C N 0.115 119.423 119.300 0.013 0.000 2.437 278 C HA 0.039 4.504 4.460 0.008 0.000 0.283 278 C C 1.947 176.861 174.990 -0.127 0.000 1.424 278 C CA 0.078 59.034 59.018 -0.103 0.000 1.782 278 C CB -1.234 26.373 27.740 -0.222 0.000 1.833 278 C HN 0.377 nan 8.230 nan 0.000 0.532 279 H N 0.281 119.419 119.070 0.113 0.000 2.539 279 H HA 0.188 4.748 4.556 0.007 0.000 0.269 279 H C -0.174 175.375 175.328 0.369 0.000 0.980 279 H CA 0.378 56.504 56.048 0.131 0.000 1.152 279 H CB -0.284 29.437 29.762 -0.067 0.000 1.407 279 H HN 0.514 nan 8.280 nan 0.000 0.564 280 D N 1.537 122.164 120.400 0.378 0.000 2.478 280 D HA 0.082 4.727 4.640 0.008 0.000 0.234 280 D C 0.263 176.744 176.300 0.301 0.000 1.154 280 D CA 0.660 54.816 54.000 0.260 0.000 0.874 280 D CB 0.357 41.216 40.800 0.097 0.000 1.198 280 D HN 0.175 nan 8.370 nan 0.000 0.455 281 F N -1.216 118.708 119.950 -0.043 0.000 2.645 281 F HA 0.684 5.216 4.527 0.010 0.000 0.310 281 F C -1.647 174.087 175.800 -0.110 0.000 1.102 281 F CA -1.547 56.460 58.000 0.011 0.000 0.952 281 F CB 0.754 39.792 39.000 0.065 0.000 1.326 281 F HN 0.153 nan 8.300 nan 0.000 0.456 282 W N 2.318 123.664 121.300 0.077 0.000 2.496 282 W HA 0.735 5.399 4.660 0.007 0.000 0.327 282 W C -0.619 175.920 176.519 0.032 0.000 1.086 282 W CA -0.733 56.593 57.345 -0.032 0.000 1.222 282 W CB 1.883 31.364 29.460 0.034 0.000 1.304 282 W HN 0.596 nan 8.180 nan 0.000 0.547 283 V N -0.222 119.784 119.914 0.154 0.000 3.181 283 V HA 0.592 4.716 4.120 0.008 0.000 0.308 283 V C -0.678 175.447 176.094 0.053 0.000 1.214 283 V CA -1.580 60.772 62.300 0.088 0.000 1.053 283 V CB 1.645 33.443 31.823 -0.042 0.000 1.069 283 V HN 0.619 nan 8.190 nan 0.000 0.441 284 N N 0.579 119.299 118.700 0.032 0.000 2.495 284 N HA 0.644 5.389 4.740 0.008 0.000 0.280 284 N C 1.109 176.458 175.510 -0.268 0.000 1.168 284 N CA -0.162 52.886 53.050 -0.003 0.000 0.978 284 N CB 1.695 40.291 38.487 0.182 0.000 1.191 284 N HN 1.015 nan 8.380 nan 0.000 0.497 285 A N 1.108 123.561 122.820 -0.611 0.000 2.125 285 A HA -0.164 4.161 4.320 0.008 0.000 0.219 285 A C 1.127 178.515 177.584 -0.328 0.000 1.156 285 A CA 1.188 52.867 52.037 -0.597 0.000 0.671 285 A CB -0.570 17.950 19.000 -0.799 0.000 0.794 285 A HN 0.811 nan 8.150 nan 0.000 0.459 286 N N -0.390 118.186 118.700 -0.206 0.000 2.279 286 N HA 0.062 4.807 4.740 0.008 0.000 0.226 286 N C 0.066 175.579 175.510 0.006 0.000 1.126 286 N CA 0.461 53.533 53.050 0.037 0.000 0.846 286 N CB -0.486 38.158 38.487 0.262 0.000 1.050 286 N HN 0.122 nan 8.380 nan 0.000 0.502 287 S N 1.805 117.459 115.700 -0.076 0.000 2.549 287 S HA 0.159 4.634 4.470 0.008 0.000 0.283 287 S C -1.404 173.125 174.600 -0.118 0.000 1.320 287 S CA -0.879 57.269 58.200 -0.088 0.000 1.058 287 S CB 0.771 63.898 63.200 -0.122 0.000 0.882 287 S HN 0.234 nan 8.310 nan 0.000 0.498 288 P HA 0.200 nan 4.420 nan 0.000 0.261 288 P C -0.199 176.877 177.300 -0.374 0.000 1.268 288 P CA 0.173 63.159 63.100 -0.191 0.000 0.833 288 P CB 0.179 31.801 31.700 -0.131 0.000 1.231 289 D N 0.684 120.872 120.400 -0.354 0.000 2.342 289 D HA 0.144 4.789 4.640 0.008 0.000 0.221 289 D C 1.046 177.066 176.300 -0.467 0.000 1.101 289 D CA 0.249 53.997 54.000 -0.420 0.000 0.837 289 D CB 0.751 41.402 40.800 -0.248 0.000 0.938 289 D HN 0.393 nan 8.370 nan 0.000 0.508 290 I N -2.273 117.962 120.570 -0.559 0.000 2.785 290 I HA 0.580 4.755 4.170 0.008 0.000 0.302 290 I C -0.970 174.727 176.117 -0.700 0.000 1.069 290 I CA -0.932 60.121 61.300 -0.412 0.000 1.045 290 I CB 2.105 40.062 38.000 -0.072 0.000 1.236 290 I HN -0.275 nan 8.210 nan 0.000 0.429 291 H N 1.903 120.780 119.070 -0.322 0.000 2.980 291 H HA 0.532 5.093 4.556 0.008 0.000 0.367 291 H C -2.770 171.818 175.328 -1.234 0.000 1.206 291 H CA -1.593 53.934 56.048 -0.868 0.000 1.126 291 H CB 2.189 31.236 29.762 -1.191 0.000 1.838 291 H HN 0.469 nan 8.280 nan 0.000 0.552 292 P HA 0.143 nan 4.420 nan 0.000 0.274 292 P C -0.533 176.488 177.300 -0.465 0.000 1.237 292 P CA -0.434 62.029 63.100 -1.060 0.000 0.793 292 P CB 0.687 31.923 31.700 -0.773 0.000 0.977 293 A N 1.209 123.696 122.820 -0.555 0.000 2.567 293 A HA 0.380 4.705 4.320 0.008 0.000 0.240 293 A C 1.473 178.674 177.584 -0.638 0.000 1.053 293 A CA 0.976 52.443 52.037 -0.950 0.000 0.755 293 A CB -1.634 16.211 19.000 -1.925 0.000 0.978 293 A HN 0.899 nan 8.150 nan 0.000 0.507 294 G N 1.078 109.634 108.800 -0.408 0.000 2.195 294 G HA2 -0.318 3.647 3.960 0.008 0.000 0.224 294 G HA3 -0.318 3.647 3.960 0.008 0.000 0.224 294 G C 0.798 175.548 174.900 -0.250 0.000 0.990 294 G CA 0.887 45.809 45.100 -0.298 0.000 0.639 294 G HN 1.347 nan 8.290 nan 0.000 0.514 295 W N 1.856 122.966 121.300 -0.316 0.000 2.355 295 W HA 0.058 4.723 4.660 0.008 0.000 0.309 295 W C 2.320 178.713 176.519 -0.211 0.000 1.206 295 W CA 2.943 60.129 57.345 -0.266 0.000 1.284 295 W CB -0.511 28.782 29.460 -0.280 0.000 1.145 295 W HN 0.510 nan 8.180 nan 0.000 0.502 296 F N 0.675 120.599 119.950 -0.043 0.000 2.171 296 F HA -0.035 4.497 4.527 0.008 0.000 0.300 296 F C 1.812 177.462 175.800 -0.250 0.000 1.090 296 F CA 1.847 59.659 58.000 -0.314 0.000 1.293 296 F CB -1.355 37.639 39.000 -0.010 0.000 1.013 296 F HN -0.008 nan 8.300 nan 0.000 0.486 297 E N 0.915 120.794 120.200 -0.535 0.000 2.072 297 E HA -0.203 4.152 4.350 0.008 0.000 0.191 297 E C 2.104 178.570 176.600 -0.223 0.000 0.985 297 E CA 1.313 57.555 56.400 -0.263 0.000 0.801 297 E CB -0.263 29.235 29.700 -0.336 0.000 0.750 297 E HN 0.510 nan 8.360 nan 0.000 0.452 298 K N 0.671 120.891 120.400 -0.299 0.000 2.148 298 K HA -0.096 4.229 4.320 0.008 0.000 0.204 298 K C 1.729 178.155 176.600 -0.289 0.000 1.050 298 K CA 1.663 57.801 56.287 -0.247 0.000 0.942 298 K CB 0.116 32.484 32.500 -0.219 0.000 0.724 298 K HN 0.171 nan 8.250 nan 0.000 0.446 299 T N -3.872 110.404 114.554 -0.463 0.000 3.069 299 T HA 0.256 4.610 4.350 0.008 0.000 0.252 299 T C 1.044 175.517 174.700 -0.378 0.000 1.053 299 T CA 0.211 62.043 62.100 -0.446 0.000 0.964 299 T CB 0.715 69.131 68.868 -0.752 0.000 1.005 299 T HN 0.310 nan 8.240 nan 0.000 0.532 300 G N 1.131 109.760 108.800 -0.285 0.000 2.136 300 G HA2 -0.226 3.738 3.960 0.008 0.000 0.242 300 G HA3 -0.226 3.738 3.960 0.008 0.000 0.242 300 G C -0.162 174.569 174.900 -0.282 0.000 0.989 300 G CA 0.116 45.072 45.100 -0.240 0.000 0.682 300 G HN 0.747 nan 8.290 nan 0.000 0.522 301 H N -0.274 118.696 119.070 -0.167 0.000 2.495 301 H HA 0.648 5.209 4.556 0.008 0.000 0.350 301 H C 0.563 175.899 175.328 0.012 0.000 1.202 301 H CA 0.180 56.180 56.048 -0.080 0.000 1.322 301 H CB 1.028 30.628 29.762 -0.270 0.000 1.544 301 H HN 0.260 nan 8.280 nan 0.000 0.565 302 K N 1.321 121.808 120.400 0.144 0.000 2.110 302 K HA 0.439 4.764 4.320 0.008 0.000 0.263 302 K C -1.344 175.109 176.600 -0.244 0.000 0.975 302 K CA -0.820 55.436 56.287 -0.051 0.000 0.895 302 K CB 0.960 33.445 32.500 -0.024 0.000 1.060 302 K HN 0.411 nan 8.250 nan 0.000 0.448 303 L N 2.608 123.468 121.223 -0.605 0.000 2.346 303 L HA 0.326 4.671 4.340 0.008 0.000 0.276 303 L C -1.151 175.358 176.870 -0.603 0.000 1.006 303 L CA -0.352 54.011 54.840 -0.795 0.000 0.817 303 L CB 1.913 43.059 42.059 -1.521 0.000 1.272 303 L HN 0.562 nan 8.230 nan 0.000 0.421 304 Q N 6.374 125.759 119.800 -0.692 0.000 2.377 304 Q HA 0.377 4.721 4.340 0.008 0.000 0.249 304 Q C -2.330 173.293 176.000 -0.629 0.000 1.005 304 Q CA -2.020 53.329 55.803 -0.756 0.000 0.912 304 Q CB 0.893 28.755 28.738 -1.461 0.000 1.223 304 Q HN 0.468 nan 8.270 nan 0.000 0.459 305 P HA 0.104 nan 4.420 nan 0.000 0.270 305 P C -2.453 174.711 177.300 -0.228 0.000 1.227 305 P CA -1.076 61.746 63.100 -0.462 0.000 0.788 305 P CB -0.122 31.432 31.700 -0.243 0.000 0.926 306 P HA 0.104 nan 4.420 nan 0.000 0.270 306 P C 0.039 177.329 177.300 -0.016 0.000 1.223 306 P CA -0.040 62.972 63.100 -0.147 0.000 0.785 306 P CB 0.261 31.762 31.700 -0.332 0.000 0.923 307 K N 1.305 121.501 120.400 -0.339 0.000 2.524 307 K HA 0.152 4.477 4.320 0.008 0.000 0.279 307 K C 1.137 177.737 176.600 0.001 0.000 0.993 307 K CA 1.171 57.222 56.287 -0.394 0.000 1.030 307 K CB -0.725 31.241 32.500 -0.890 0.000 0.891 307 K HN 0.758 nan 8.250 nan 0.000 0.488 308 G N 2.547 111.366 108.800 0.031 0.000 2.217 308 G HA2 -0.275 3.690 3.960 0.008 0.000 0.246 308 G HA3 -0.275 3.690 3.960 0.008 0.000 0.246 308 G C -0.634 174.259 174.900 -0.013 0.000 0.990 308 G CA 0.155 45.262 45.100 0.012 0.000 0.627 308 G HN 0.573 nan 8.290 nan 0.000 0.522 309 Y N 1.029 121.326 120.300 -0.006 0.000 2.387 309 Y HA 0.647 5.202 4.550 0.008 0.000 0.330 309 Y C 0.869 176.767 175.900 -0.003 0.000 1.133 309 Y CA -0.649 57.460 58.100 0.014 0.000 1.152 309 Y CB 1.254 39.729 38.460 0.025 0.000 1.215 309 Y HN -0.019 nan 8.280 nan 0.000 0.466 310 K N 1.334 121.828 120.400 0.157 0.000 2.110 310 K HA 0.114 4.439 4.320 0.008 0.000 0.263 310 K C 0.867 177.526 176.600 0.099 0.000 0.975 310 K CA -0.603 55.736 56.287 0.086 0.000 0.895 310 K CB 1.384 33.914 32.500 0.052 0.000 1.060 310 K HN 0.789 nan 8.250 nan 0.000 0.448 311 E N 2.024 122.242 120.200 0.031 0.000 2.233 311 E HA -0.249 4.106 4.350 0.008 0.000 0.199 311 E C 1.196 177.841 176.600 0.076 0.000 1.004 311 E CA 1.537 57.940 56.400 0.004 0.000 0.819 311 E CB 0.347 30.020 29.700 -0.046 0.000 0.738 311 E HN 0.549 nan 8.360 nan 0.000 0.478 312 E N -0.080 120.168 120.200 0.080 0.000 2.371 312 E HA -0.129 4.226 4.350 0.008 0.000 0.194 312 E C 0.996 177.666 176.600 0.117 0.000 1.012 312 E CA 0.572 57.025 56.400 0.088 0.000 0.860 312 E CB -0.065 29.669 29.700 0.056 0.000 0.811 312 E HN 0.387 nan 8.360 nan 0.000 0.502 313 E N 0.165 120.459 120.200 0.156 0.000 2.502 313 E HA 0.079 4.434 4.350 0.008 0.000 0.194 313 E C -0.465 176.318 176.600 0.305 0.000 1.062 313 E CA -0.200 56.316 56.400 0.192 0.000 0.867 313 E CB -0.042 29.758 29.700 0.168 0.000 0.888 313 E HN 0.114 nan 8.360 nan 0.000 0.510 314 F N 1.931 121.937 119.950 0.094 0.000 2.443 314 F HA 0.282 4.815 4.527 0.009 0.000 0.335 314 F C -0.376 175.410 175.800 -0.024 0.000 1.104 314 F CA -0.728 57.256 58.000 -0.027 0.000 1.013 314 F CB 1.314 40.174 39.000 -0.232 0.000 1.136 314 F HN -0.239 nan 8.300 nan 0.000 0.470 315 S N 3.812 118.928 115.700 -0.974 0.000 2.603 315 S HA 0.180 4.654 4.470 0.008 0.000 0.274 315 S C -0.098 174.013 174.600 -0.815 0.000 1.168 315 S CA -0.994 56.845 58.200 -0.602 0.000 0.963 315 S CB 0.229 63.316 63.200 -0.189 0.000 1.078 315 S HN 0.908 nan 8.310 nan 0.000 0.477 316 W N 2.442 123.445 121.300 -0.496 0.000 2.321 316 W HA -0.197 4.467 4.660 0.007 0.000 0.306 316 W C 2.893 179.357 176.519 -0.092 0.000 1.217 316 W CA 2.158 59.373 57.345 -0.216 0.000 1.257 316 W CB -0.240 29.213 29.460 -0.013 0.000 1.145 316 W HN 0.958 nan 8.180 nan 0.000 0.509 317 S N -0.337 115.455 115.700 0.154 0.000 2.359 317 S HA -0.339 4.136 4.470 0.008 0.000 0.224 317 S C 1.742 176.382 174.600 0.068 0.000 1.035 317 S CA 1.606 59.867 58.200 0.103 0.000 1.018 317 S CB -0.879 62.355 63.200 0.058 0.000 0.876 317 S HN 0.312 nan 8.310 nan 0.000 0.448 318 Q N 0.248 120.057 119.800 0.015 0.000 2.083 318 Q HA -0.046 4.299 4.340 0.008 0.000 0.198 318 Q C 1.902 177.936 176.000 0.057 0.000 0.969 318 Q CA 1.520 57.339 55.803 0.025 0.000 0.838 318 Q CB -0.937 27.810 28.738 0.014 0.000 0.900 318 Q HN 0.687 nan 8.270 nan 0.000 0.436 319 Y N 0.292 120.506 120.300 -0.144 0.000 2.128 319 Y HA -0.175 4.380 4.550 0.008 0.000 0.284 319 Y C 1.700 177.633 175.900 0.056 0.000 1.154 319 Y CA 1.738 59.778 58.100 -0.100 0.000 1.149 319 Y CB -0.217 38.037 38.460 -0.343 0.000 0.976 319 Y HN 0.157 nan 8.280 nan 0.000 0.505 320 L N -0.616 120.692 121.223 0.142 0.000 2.131 320 L HA -0.223 4.122 4.340 0.008 0.000 0.210 320 L C 2.673 179.550 176.870 0.013 0.000 1.092 320 L CA 1.263 56.166 54.840 0.106 0.000 0.759 320 L CB -0.475 41.707 42.059 0.206 0.000 0.903 320 L HN 0.138 nan 8.230 nan 0.000 0.435 321 R N -0.558 119.954 120.500 0.020 0.000 2.066 321 R HA -0.090 4.255 4.340 0.008 0.000 0.232 321 R C 2.517 178.805 176.300 -0.020 0.000 1.131 321 R CA 1.567 57.672 56.100 0.007 0.000 0.955 321 R CB -0.240 30.072 30.300 0.020 0.000 0.851 321 R HN 0.256 nan 8.270 nan 0.000 0.432 322 S N -0.060 115.620 115.700 -0.034 0.000 2.382 322 S HA -0.121 4.354 4.470 0.008 0.000 0.228 322 S C 1.885 176.431 174.600 -0.090 0.000 1.027 322 S CA 1.944 60.121 58.200 -0.038 0.000 0.991 322 S CB -0.173 63.036 63.200 0.014 0.000 0.823 322 S HN 0.574 nan 8.310 nan 0.000 0.469 323 T N -1.207 113.232 114.554 -0.192 0.000 3.107 323 T HA 0.249 4.604 4.350 0.008 0.000 0.249 323 T C 0.481 175.132 174.700 -0.082 0.000 1.096 323 T CA -0.275 61.716 62.100 -0.182 0.000 1.012 323 T CB -0.265 68.388 68.868 -0.358 0.000 0.977 323 T HN 0.292 nan 8.240 nan 0.000 0.527 324 R N 0.538 121.007 120.500 -0.052 0.000 3.416 324 R HA -0.121 4.224 4.340 0.008 0.000 0.263 324 R C 0.125 176.424 176.300 -0.001 0.000 1.053 324 R CA 0.305 56.396 56.100 -0.016 0.000 0.705 324 R CB -2.346 27.947 30.300 -0.012 0.000 1.124 324 R HN 0.717 nan 8.270 nan 0.000 0.444 325 A N 0.342 123.167 122.820 0.009 0.000 2.387 325 A HA 0.701 5.026 4.320 0.008 0.000 0.298 325 A C -0.466 177.160 177.584 0.069 0.000 1.165 325 A CA -0.667 51.395 52.037 0.042 0.000 0.814 325 A CB 1.362 20.399 19.000 0.063 0.000 1.357 325 A HN 0.241 nan 8.150 nan 0.000 0.443 326 Q N -0.491 119.355 119.800 0.075 0.000 2.387 326 Q HA 0.627 4.972 4.340 0.008 0.000 0.273 326 Q C -0.565 175.482 176.000 0.079 0.000 1.089 326 Q CA -0.904 54.938 55.803 0.065 0.000 0.824 326 Q CB 2.335 31.094 28.738 0.036 0.000 1.367 326 Q HN 0.922 nan 8.270 nan 0.000 0.443 327 A N 1.037 123.876 122.820 0.032 0.000 2.327 327 A HA 0.667 4.992 4.320 0.008 0.000 0.283 327 A C -0.191 177.391 177.584 -0.004 0.000 1.127 327 A CA -0.350 51.671 52.037 -0.028 0.000 0.810 327 A CB 0.523 19.387 19.000 -0.226 0.000 1.066 327 A HN 0.761 nan 8.150 nan 0.000 0.492 328 A N 3.818 126.677 122.820 0.066 0.000 2.520 328 A HA 0.490 4.815 4.320 0.008 0.000 0.245 328 A C -2.232 175.374 177.584 0.036 0.000 1.072 328 A CA -0.803 51.276 52.037 0.069 0.000 0.761 328 A CB -0.767 18.401 19.000 0.280 0.000 1.004 328 A HN 0.620 nan 8.150 nan 0.000 0.499 329 P HA 0.027 nan 4.420 nan 0.000 0.265 329 P C 0.556 177.819 177.300 -0.061 0.000 1.187 329 P CA 0.041 63.073 63.100 -0.114 0.000 0.766 329 P CB 0.515 32.096 31.700 -0.198 0.000 0.820 330 K N 1.911 122.335 120.400 0.040 0.000 2.103 330 K HA -0.214 4.111 4.320 0.008 0.000 0.207 330 K C 1.816 178.525 176.600 0.181 0.000 1.048 330 K CA 1.425 57.795 56.287 0.139 0.000 0.930 330 K CB -0.457 32.102 32.500 0.098 0.000 0.716 330 K HN 0.724 nan 8.250 nan 0.000 0.444 331 H N 0.540 119.668 119.070 0.097 0.000 2.560 331 H HA -0.045 4.516 4.556 0.008 0.000 0.283 331 H C 1.502 176.829 175.328 -0.001 0.000 1.028 331 H CA 0.675 56.757 56.048 0.057 0.000 1.221 331 H CB -0.266 29.504 29.762 0.013 0.000 1.363 331 H HN 0.203 nan 8.280 nan 0.000 0.594 332 L N -0.273 120.717 121.223 -0.389 0.000 2.375 332 L HA 0.130 4.475 4.340 0.008 0.000 0.215 332 L C 0.200 176.849 176.870 -0.367 0.000 1.108 332 L CA -0.054 54.468 54.840 -0.529 0.000 0.830 332 L CB -0.119 41.233 42.059 -1.178 0.000 0.959 332 L HN -0.013 nan 8.230 nan 0.000 0.457 333 F N -0.112 119.809 119.950 -0.049 0.000 2.420 333 F HA 0.101 4.632 4.527 0.007 0.000 0.352 333 F C 1.311 177.116 175.800 0.010 0.000 1.108 333 F CA -0.516 57.484 58.000 0.002 0.000 1.162 333 F CB 0.838 39.818 39.000 -0.033 0.000 1.118 333 F HN -0.275 nan 8.300 nan 0.000 0.510 334 V N -0.625 119.376 119.914 0.144 0.000 2.871 334 V HA 0.017 4.142 4.120 0.008 0.000 0.256 334 V C 0.650 176.805 176.094 0.103 0.000 1.082 334 V CA 0.969 63.337 62.300 0.112 0.000 1.105 334 V CB -0.102 31.770 31.823 0.083 0.000 0.713 334 V HN 0.595 nan 8.190 nan 0.000 0.473 335 S N 0.249 116.006 115.700 0.095 0.000 2.640 335 S HA 0.543 5.018 4.470 0.008 0.000 0.320 335 S C -0.001 174.662 174.600 0.105 0.000 1.097 335 S CA -0.504 57.746 58.200 0.083 0.000 1.092 335 S CB 1.215 64.433 63.200 0.030 0.000 0.988 335 S HN 0.622 nan 8.310 nan 0.000 0.470 336 Q N 2.340 122.145 119.800 0.007 0.000 2.057 336 Q HA 0.285 4.630 4.340 0.008 0.000 0.216 336 Q C -0.182 175.764 176.000 -0.089 0.000 0.788 336 Q CA -0.239 55.488 55.803 -0.126 0.000 1.053 336 Q CB 0.907 29.349 28.738 -0.493 0.000 1.210 336 Q HN 0.755 nan 8.270 nan 0.000 0.455 337 S N 0.875 116.655 115.700 0.134 0.000 3.749 337 S HA -0.156 4.319 4.470 0.008 0.000 0.348 337 S C 0.135 174.879 174.600 0.241 0.000 1.045 337 S CA 0.697 59.021 58.200 0.207 0.000 1.051 337 S CB -1.083 62.247 63.200 0.218 0.000 0.898 337 S HN 0.526 nan 8.310 nan 0.000 0.472 338 H N -0.354 118.804 119.070 0.145 0.000 2.986 338 H HA 0.315 4.876 4.556 0.008 0.000 0.267 338 H C 1.139 176.528 175.328 0.102 0.000 1.072 338 H CA 0.554 56.666 56.048 0.107 0.000 1.202 338 H CB 0.429 30.252 29.762 0.102 0.000 1.535 338 H HN 0.633 nan 8.280 nan 0.000 0.522 339 S N 1.630 117.468 115.700 0.230 0.000 2.690 339 S HA 0.494 4.969 4.470 0.008 0.000 0.291 339 S C -2.561 172.131 174.600 0.154 0.000 1.138 339 S CA -1.520 56.784 58.200 0.173 0.000 1.013 339 S CB 2.299 65.592 63.200 0.154 0.000 1.053 339 S HN -0.050 nan 8.310 nan 0.000 0.539 340 P HA 0.247 nan 4.420 nan 0.000 0.267 340 P C -2.479 174.911 177.300 0.149 0.000 1.205 340 P CA -0.867 62.312 63.100 0.131 0.000 0.765 340 P CB -0.434 31.337 31.700 0.117 0.000 0.828 341 P HA 0.160 nan 4.420 nan 0.000 0.272 341 P C -2.344 175.072 177.300 0.192 0.000 1.240 341 P CA -1.686 61.523 63.100 0.182 0.000 0.791 341 P CB -0.898 30.905 31.700 0.171 0.000 0.978 342 P HA 0.114 nan 4.420 nan 0.000 0.266 342 P C 0.018 177.468 177.300 0.250 0.000 1.215 342 P CA 0.207 63.451 63.100 0.241 0.000 0.763 342 P CB 0.328 32.211 31.700 0.305 0.000 0.806 343 L N 3.250 124.624 121.223 0.252 0.000 2.584 343 L HA 0.116 4.460 4.340 0.008 0.000 0.272 343 L C 1.814 178.788 176.870 0.173 0.000 1.195 343 L CA 1.052 56.063 54.840 0.286 0.000 0.920 343 L CB -0.798 41.481 42.059 0.367 0.000 1.173 343 L HN 0.818 nan 8.230 nan 0.000 0.489 344 G N 2.850 111.691 108.800 0.067 0.000 2.199 344 G HA2 -0.306 3.659 3.960 0.008 0.000 0.254 344 G HA3 -0.306 3.659 3.960 0.008 0.000 0.254 344 G C -0.066 174.458 174.900 -0.626 0.000 0.982 344 G CA -0.430 44.398 45.100 -0.453 0.000 0.632 344 G HN 0.406 nan 8.290 nan 0.000 0.529 345 F N 1.800 121.536 119.950 -0.357 0.000 2.402 345 F HA 0.647 5.179 4.527 0.008 0.000 0.355 345 F C 0.532 176.190 175.800 -0.237 0.000 1.123 345 F CA -0.476 57.247 58.000 -0.462 0.000 1.021 345 F CB 1.661 40.159 39.000 -0.837 0.000 1.160 345 F HN 0.069 nan 8.300 nan 0.000 0.451 346 Q N 1.820 121.572 119.800 -0.080 0.000 2.413 346 Q HA 0.505 4.850 4.340 0.008 0.000 0.276 346 Q C -0.905 175.092 176.000 -0.006 0.000 1.099 346 Q CA -1.337 54.461 55.803 -0.008 0.000 0.814 346 Q CB 3.270 31.997 28.738 -0.018 0.000 1.379 346 Q HN 0.305 nan 8.270 nan 0.000 0.436 347 V N 1.463 121.398 119.914 0.034 0.000 2.644 347 V HA 0.076 4.201 4.120 0.008 0.000 0.305 347 V C 1.284 177.382 176.094 0.007 0.000 1.053 347 V CA 2.242 64.561 62.300 0.032 0.000 1.186 347 V CB 0.226 32.075 31.823 0.043 0.000 0.895 347 V HN 1.162 nan 8.190 nan 0.000 0.490 348 G N 3.869 112.673 108.800 0.008 0.000 2.254 348 G HA2 -0.217 3.748 3.960 0.008 0.000 0.225 348 G HA3 -0.217 3.748 3.960 0.008 0.000 0.225 348 G C 0.188 175.087 174.900 -0.003 0.000 1.003 348 G CA 0.085 45.188 45.100 0.005 0.000 0.622 348 G HN 0.536 nan 8.290 nan 0.000 0.507 349 M N 0.959 120.538 119.600 -0.034 0.000 2.240 349 M HA 0.428 4.912 4.480 0.008 0.000 0.333 349 M C 0.615 176.905 176.300 -0.017 0.000 1.110 349 M CA 0.530 55.790 55.300 -0.067 0.000 1.173 349 M CB 0.697 33.196 32.600 -0.169 0.000 1.458 349 M HN 0.088 nan 8.290 nan 0.000 0.458 350 K N 2.408 122.802 120.400 -0.009 0.000 2.221 350 K HA 0.883 5.207 4.320 0.008 0.000 0.243 350 K C -0.939 175.659 176.600 -0.003 0.000 0.968 350 K CA -0.776 55.563 56.287 0.087 0.000 0.846 350 K CB 2.105 34.766 32.500 0.268 0.000 1.141 350 K HN 0.663 nan 8.250 nan 0.000 0.434 351 L N -2.657 118.638 121.223 0.120 0.000 2.963 351 L HA 0.545 4.889 4.340 0.008 0.000 0.273 351 L C -1.453 175.582 176.870 0.274 0.000 1.078 351 L CA -1.175 53.731 54.840 0.110 0.000 0.970 351 L CB 1.680 43.891 42.059 0.253 0.000 1.564 351 L HN 0.453 nan 8.230 nan 0.000 0.381 352 E N 0.356 120.703 120.200 0.245 0.000 2.171 352 E HA 0.774 5.129 4.350 0.008 0.000 0.271 352 E C -1.062 175.682 176.600 0.240 0.000 0.916 352 E CA -0.862 55.736 56.400 0.329 0.000 0.774 352 E CB 2.253 32.181 29.700 0.381 0.000 1.128 352 E HN 0.791 nan 8.360 nan 0.000 0.403 353 A N 2.234 125.214 122.820 0.268 0.000 2.515 353 A HA 0.511 4.836 4.320 0.008 0.000 0.298 353 A C -0.838 177.005 177.584 0.431 0.000 1.059 353 A CA -0.664 51.547 52.037 0.292 0.000 0.698 353 A CB 1.361 20.462 19.000 0.169 0.000 1.289 353 A HN 0.378 nan 8.150 nan 0.000 0.404 354 V N 2.095 122.238 119.914 0.382 0.000 2.555 354 V HA 0.155 4.280 4.120 0.008 0.000 0.286 354 V C 0.152 176.403 176.094 0.260 0.000 1.044 354 V CA -0.143 62.323 62.300 0.277 0.000 1.026 354 V CB 1.275 33.265 31.823 0.279 0.000 0.981 354 V HN 0.876 nan 8.190 nan 0.000 0.480 355 D N 4.306 124.667 120.400 -0.064 0.000 2.344 355 D HA 0.117 4.761 4.640 0.008 0.000 0.253 355 D C 1.230 177.393 176.300 -0.230 0.000 1.255 355 D CA -0.091 53.685 54.000 -0.374 0.000 0.894 355 D CB 0.582 40.939 40.800 -0.738 0.000 1.067 355 D HN 0.417 nan 8.370 nan 0.000 0.492 356 R N 2.961 123.322 120.500 -0.231 0.000 2.293 356 R HA -0.001 4.344 4.340 0.008 0.000 0.219 356 R C 1.598 177.752 176.300 -0.243 0.000 1.091 356 R CA 0.915 56.775 56.100 -0.400 0.000 1.004 356 R CB 0.148 30.016 30.300 -0.720 0.000 0.865 356 R HN 0.525 nan 8.270 nan 0.000 0.469 357 M N -0.486 119.014 119.600 -0.166 0.000 2.492 357 M HA 0.054 4.539 4.480 0.008 0.000 0.255 357 M C -0.045 176.183 176.300 -0.120 0.000 1.139 357 M CA 0.660 55.899 55.300 -0.102 0.000 1.096 357 M CB 0.642 33.234 32.600 -0.013 0.000 1.360 357 M HN -0.024 nan 8.290 nan 0.000 0.480 358 N N 0.581 119.171 118.700 -0.184 0.000 2.697 358 N HA 0.171 4.916 4.740 0.008 0.000 0.253 358 N C -2.309 173.095 175.510 -0.177 0.000 1.604 358 N CA -0.634 52.305 53.050 -0.185 0.000 0.772 358 N CB 0.832 39.161 38.487 -0.262 0.000 1.267 358 N HN 0.023 nan 8.380 nan 0.000 0.510 359 P HA -0.165 nan 4.420 nan 0.000 0.224 359 P C 1.161 178.442 177.300 -0.032 0.000 1.142 359 P CA 1.207 64.262 63.100 -0.075 0.000 0.778 359 P CB 0.244 31.905 31.700 -0.064 0.000 0.764 360 S N -1.582 114.085 115.700 -0.055 0.000 2.562 360 S HA 0.066 4.541 4.470 0.008 0.000 0.221 360 S C 0.849 175.433 174.600 -0.027 0.000 0.975 360 S CA -0.212 57.971 58.200 -0.028 0.000 0.918 360 S CB -0.765 62.411 63.200 -0.041 0.000 0.772 360 S HN 0.075 nan 8.310 nan 0.000 0.531 361 L N 2.351 123.531 121.223 -0.072 0.000 2.282 361 L HA 0.582 4.927 4.340 0.008 0.000 0.288 361 L C -0.943 175.913 176.870 -0.023 0.000 1.033 361 L CA -0.853 53.933 54.840 -0.091 0.000 0.807 361 L CB 1.792 43.713 42.059 -0.230 0.000 1.209 361 L HN -0.016 nan 8.230 nan 0.000 0.423 362 V N 2.447 122.397 119.914 0.060 0.000 2.417 362 V HA 0.461 4.586 4.120 0.008 0.000 0.291 362 V C -0.095 176.078 176.094 0.132 0.000 1.024 362 V CA -0.410 61.992 62.300 0.170 0.000 0.861 362 V CB 1.512 33.511 31.823 0.292 0.000 0.985 362 V HN 0.910 nan 8.190 nan 0.000 0.436 363 C N 3.354 122.770 119.300 0.193 0.000 2.848 363 C HA 0.651 5.116 4.460 0.008 0.000 0.317 363 C C 0.165 175.273 174.990 0.196 0.000 1.260 363 C CA -1.098 58.007 59.018 0.145 0.000 1.656 363 C CB 1.642 29.453 27.740 0.119 0.000 2.174 363 C HN 0.544 nan 8.230 nan 0.000 0.479 364 V N 2.175 122.097 119.914 0.014 0.000 2.485 364 V HA 0.471 4.596 4.120 0.008 0.000 0.287 364 V C 0.639 176.810 176.094 0.127 0.000 1.022 364 V CA 0.877 63.169 62.300 -0.014 0.000 1.067 364 V CB 0.080 31.536 31.823 -0.611 0.000 0.967 364 V HN 1.139 nan 8.190 nan 0.000 0.479 365 A N 4.721 127.674 122.820 0.222 0.000 2.532 365 A HA 0.947 5.271 4.320 0.008 0.000 0.290 365 A C -0.503 177.156 177.584 0.125 0.000 1.143 365 A CA -0.593 51.448 52.037 0.006 0.000 0.728 365 A CB 2.151 20.968 19.000 -0.305 0.000 1.317 365 A HN 0.662 nan 8.150 nan 0.000 0.414 366 S N -1.034 114.686 115.700 0.033 0.000 2.595 366 S HA 0.597 5.072 4.470 0.008 0.000 0.281 366 S C -0.992 173.629 174.600 0.034 0.000 1.117 366 S CA -0.511 57.745 58.200 0.092 0.000 0.873 366 S CB 1.791 65.089 63.200 0.163 0.000 1.108 366 S HN 0.753 nan 8.310 nan 0.000 0.477 367 V N 2.691 122.626 119.914 0.034 0.000 2.406 367 V HA 0.324 4.449 4.120 0.008 0.000 0.272 367 V C 1.185 177.293 176.094 0.024 0.000 1.043 367 V CA -0.032 62.288 62.300 0.034 0.000 0.915 367 V CB 0.734 32.566 31.823 0.015 0.000 0.988 367 V HN 1.169 nan 8.190 nan 0.000 0.466 368 T N -0.736 113.811 114.554 -0.012 0.000 3.010 368 T HA 0.259 4.614 4.350 0.008 0.000 0.257 368 T C 0.098 174.804 174.700 0.010 0.000 1.020 368 T CA -0.104 61.980 62.100 -0.026 0.000 0.938 368 T CB 0.361 69.168 68.868 -0.102 0.000 1.049 368 T HN 0.556 nan 8.240 nan 0.000 0.522 369 D N -0.078 120.336 120.400 0.024 0.000 2.654 369 D HA 0.518 5.163 4.640 0.008 0.000 0.231 369 D C -1.867 174.611 176.300 0.297 0.000 1.239 369 D CA -0.432 53.678 54.000 0.184 0.000 0.790 369 D CB 2.546 43.471 40.800 0.209 0.000 1.480 369 D HN -0.002 nan 8.370 nan 0.000 0.442 370 V N 1.825 122.025 119.914 0.477 0.000 2.612 370 V HA 0.543 4.668 4.120 0.008 0.000 0.301 370 V C -0.682 175.752 176.094 0.566 0.000 1.059 370 V CA -0.681 61.927 62.300 0.513 0.000 0.886 370 V CB 1.988 34.014 31.823 0.337 0.000 1.007 370 V HN 0.434 nan 8.190 nan 0.000 0.426 371 V N 4.205 124.463 119.914 0.574 0.000 2.488 371 V HA 0.492 4.616 4.120 0.008 0.000 0.293 371 V C 0.210 176.470 176.094 0.276 0.000 1.027 371 V CA -0.352 62.196 62.300 0.413 0.000 0.862 371 V CB 1.215 33.219 31.823 0.301 0.000 1.008 371 V HN 1.033 nan 8.190 nan 0.000 0.428 372 D N 2.983 123.534 120.400 0.253 0.000 3.771 372 D HA -0.250 4.395 4.640 0.008 0.000 0.145 372 D C 1.396 177.811 176.300 0.192 0.000 0.892 372 D CA 1.978 56.096 54.000 0.197 0.000 1.080 372 D CB -0.577 40.317 40.800 0.156 0.000 0.498 372 D HN 0.603 nan 8.370 nan 0.000 0.499 373 S N 1.125 116.917 115.700 0.152 0.000 2.603 373 S HA 0.070 4.544 4.470 0.008 0.000 0.220 373 S C 0.849 175.536 174.600 0.145 0.000 0.967 373 S CA 0.412 58.698 58.200 0.144 0.000 0.920 373 S CB 0.306 63.570 63.200 0.107 0.000 0.773 373 S HN 0.155 nan 8.310 nan 0.000 0.529 374 R N 0.210 120.815 120.500 0.174 0.000 2.919 374 R HA 0.673 5.018 4.340 0.008 0.000 0.260 374 R C -1.154 175.379 176.300 0.389 0.000 1.067 374 R CA -0.812 55.376 56.100 0.147 0.000 1.003 374 R CB 1.282 31.643 30.300 0.101 0.000 1.192 374 R HN 0.253 nan 8.270 nan 0.000 0.488 375 F N -1.002 119.112 119.950 0.273 0.000 2.613 375 F HA 0.591 5.123 4.527 0.008 0.000 0.314 375 F C -1.266 174.489 175.800 -0.076 0.000 1.075 375 F CA -1.571 56.532 58.000 0.172 0.000 0.945 375 F CB 0.881 39.875 39.000 -0.010 0.000 1.310 375 F HN 0.191 nan 8.300 nan 0.000 0.467 376 L N 2.785 123.817 121.223 -0.318 0.000 2.272 376 L HA 0.671 5.015 4.340 0.008 0.000 0.289 376 L C -1.007 175.656 176.870 -0.345 0.000 1.032 376 L CA -0.605 53.757 54.840 -0.796 0.000 0.810 376 L CB 1.332 42.631 42.059 -1.267 0.000 1.205 376 L HN 0.607 nan 8.230 nan 0.000 0.422 377 V N 5.253 124.893 119.914 -0.457 0.000 2.432 377 V HA 0.289 4.414 4.120 0.008 0.000 0.275 377 V C -0.548 175.216 176.094 -0.550 0.000 1.043 377 V CA -0.455 61.546 62.300 -0.499 0.000 0.925 377 V CB 0.870 32.187 31.823 -0.843 0.000 0.985 377 V HN 0.851 nan 8.190 nan 0.000 0.466 378 H N 4.471 123.236 119.070 -0.508 0.000 2.538 378 H HA 0.573 5.135 4.556 0.009 0.000 0.353 378 H C -1.279 173.786 175.328 -0.438 0.000 1.109 378 H CA -0.989 54.849 56.048 -0.351 0.000 1.192 378 H CB 1.292 30.975 29.762 -0.131 0.000 1.555 378 H HN 0.440 nan 8.280 nan 0.000 0.518 379 F N 2.923 122.524 119.950 -0.582 0.000 2.390 379 F HA 0.172 4.710 4.527 0.018 0.000 0.361 379 F C 0.201 175.804 175.800 -0.328 0.000 1.124 379 F CA -0.767 57.038 58.000 -0.324 0.000 1.149 379 F CB 0.452 39.279 39.000 -0.287 0.000 1.160 379 F HN 0.565 nan 8.300 nan 0.000 0.501 380 D N 2.955 123.373 120.400 0.031 0.000 2.581 380 D HA -0.103 4.542 4.640 0.008 0.000 0.238 380 D C 0.959 177.318 176.300 0.099 0.000 1.145 380 D CA 1.105 55.181 54.000 0.127 0.000 0.866 380 D CB 0.007 40.917 40.800 0.182 0.000 1.151 380 D HN 0.578 nan 8.370 nan 0.000 0.500 381 N N 0.615 119.390 118.700 0.125 0.000 2.778 381 N HA -0.210 4.535 4.740 0.008 0.000 0.249 381 N C -1.186 174.245 175.510 -0.131 0.000 1.069 381 N CA 0.758 53.807 53.050 -0.002 0.000 0.831 381 N CB -0.899 37.519 38.487 -0.115 0.000 1.142 381 N HN 0.513 nan 8.380 nan 0.000 0.573 382 W N 0.404 121.727 121.300 0.039 0.000 2.485 382 W HA 0.415 5.089 4.660 0.023 0.000 0.364 382 W C 0.794 177.435 176.519 0.203 0.000 1.171 382 W CA -0.641 56.741 57.345 0.062 0.000 1.304 382 W CB 0.334 29.767 29.460 -0.044 0.000 1.335 382 W HN -0.007 nan 8.180 nan 0.000 0.643 383 D N 0.785 121.531 120.400 0.576 0.000 2.472 383 D HA -0.089 4.555 4.640 0.008 0.000 0.237 383 D C 0.968 177.485 176.300 0.363 0.000 1.141 383 D CA 0.601 54.828 54.000 0.378 0.000 0.875 383 D CB 0.812 41.756 40.800 0.240 0.000 1.192 383 D HN 0.261 nan 8.370 nan 0.000 0.450 384 D N 1.394 121.921 120.400 0.211 0.000 2.310 384 D HA -0.118 4.527 4.640 0.008 0.000 0.212 384 D C 1.614 177.878 176.300 -0.060 0.000 0.965 384 D CA 0.933 55.036 54.000 0.172 0.000 0.879 384 D CB -0.244 40.633 40.800 0.129 0.000 0.921 384 D HN 0.566 nan 8.370 nan 0.000 0.510 385 T N -2.318 112.058 114.554 -0.296 0.000 3.163 385 T HA -0.102 4.252 4.350 0.008 0.000 0.260 385 T C 1.368 175.887 174.700 -0.301 0.000 1.156 385 T CA 0.291 62.149 62.100 -0.403 0.000 1.072 385 T CB -0.430 68.133 68.868 -0.509 0.000 0.937 385 T HN 0.116 nan 8.240 nan 0.000 0.528 386 Y N 1.104 121.420 120.300 0.027 0.000 2.462 386 Y HA 0.305 4.855 4.550 -0.001 0.000 0.261 386 Y C 0.690 176.739 175.900 0.248 0.000 1.146 386 Y CA -1.394 56.743 58.100 0.061 0.000 1.283 386 Y CB -0.128 38.302 38.460 -0.050 0.000 1.090 386 Y HN 0.221 nan 8.280 nan 0.000 0.526 387 D N 0.330 120.899 120.400 0.280 0.000 2.378 387 D HA 0.122 4.767 4.640 0.008 0.000 0.238 387 D C -0.566 175.816 176.300 0.136 0.000 1.180 387 D CA 0.704 54.777 54.000 0.122 0.000 0.895 387 D CB 0.393 41.201 40.800 0.014 0.000 1.192 387 D HN 0.234 nan 8.370 nan 0.000 0.438 388 Y N -2.749 117.528 120.300 -0.038 0.000 2.521 388 Y HA 0.468 5.026 4.550 0.015 0.000 0.328 388 Y C -1.642 174.167 175.900 -0.152 0.000 1.151 388 Y CA -1.664 56.413 58.100 -0.038 0.000 1.054 388 Y CB 0.007 38.480 38.460 0.020 0.000 1.338 388 Y HN 0.269 nan 8.280 nan 0.000 0.453 389 W N 2.138 123.510 121.300 0.120 0.000 2.202 389 W HA 0.597 5.261 4.660 0.006 0.000 0.332 389 W C 0.005 176.476 176.519 -0.080 0.000 1.263 389 W CA 0.148 57.471 57.345 -0.037 0.000 1.223 389 W CB 1.415 30.852 29.460 -0.038 0.000 1.128 389 W HN 0.879 nan 8.180 nan 0.000 0.573 390 C N 2.450 121.624 119.300 -0.211 0.000 3.291 390 C HA 0.563 5.028 4.460 0.008 0.000 0.316 390 C C -0.968 173.457 174.990 -0.941 0.000 1.391 390 C CA -0.532 58.203 59.018 -0.472 0.000 1.394 390 C CB 1.056 28.506 27.740 -0.482 0.000 1.744 390 C HN 0.777 nan 8.230 nan 0.000 0.461 391 D N 0.660 120.702 120.400 -0.597 0.000 2.493 391 D HA 0.574 5.218 4.640 0.008 0.000 0.239 391 D C -2.404 173.776 176.300 -0.200 0.000 1.049 391 D CA -1.248 52.516 54.000 -0.392 0.000 1.008 391 D CB 1.255 41.977 40.800 -0.130 0.000 1.398 391 D HN 0.170 nan 8.370 nan 0.000 0.513 392 P HA -0.119 nan 4.420 nan 0.000 0.222 392 P C 0.802 178.133 177.300 0.051 0.000 1.142 392 P CA 1.326 64.404 63.100 -0.037 0.000 0.788 392 P CB 0.028 31.778 31.700 0.083 0.000 0.767 393 S N -3.167 112.549 115.700 0.026 0.000 2.556 393 S HA 0.122 4.597 4.470 0.008 0.000 0.216 393 S C 0.934 175.516 174.600 -0.031 0.000 0.970 393 S CA -0.399 57.819 58.200 0.030 0.000 0.912 393 S CB -0.766 62.456 63.200 0.037 0.000 0.790 393 S HN -0.001 nan 8.310 nan 0.000 0.504 394 S N 3.736 119.411 115.700 -0.042 0.000 2.552 394 S HA 0.187 4.662 4.470 0.008 0.000 0.289 394 S C -1.309 173.157 174.600 -0.223 0.000 1.304 394 S CA -0.957 57.188 58.200 -0.092 0.000 1.063 394 S CB 0.754 63.959 63.200 0.008 0.000 0.848 394 S HN 0.334 nan 8.310 nan 0.000 0.499 395 P HA 0.074 nan 4.420 nan 0.000 0.249 395 P C -0.143 176.724 177.300 -0.721 0.000 1.229 395 P CA 0.437 63.112 63.100 -0.707 0.000 0.788 395 P CB -0.096 30.848 31.700 -1.261 0.000 1.072 396 Y N 0.755 120.905 120.300 -0.250 0.000 2.458 396 Y HA 0.280 4.832 4.550 0.004 0.000 0.256 396 Y C 1.520 177.288 175.900 -0.220 0.000 1.159 396 Y CA -0.585 57.401 58.100 -0.190 0.000 1.261 396 Y CB -0.105 38.300 38.460 -0.091 0.000 1.119 396 Y HN -0.037 nan 8.280 nan 0.000 0.524 397 I N -2.673 117.745 120.570 -0.253 0.000 2.646 397 I HA 0.622 4.797 4.170 0.008 0.000 0.299 397 I C -0.695 175.042 176.117 -0.632 0.000 1.036 397 I CA -0.847 60.361 61.300 -0.153 0.000 1.074 397 I CB 2.354 40.530 38.000 0.293 0.000 1.258 397 I HN -0.146 nan 8.210 nan 0.000 0.430 398 H N 2.167 121.127 119.070 -0.183 0.000 3.016 398 H HA 0.498 5.057 4.556 0.004 0.000 0.362 398 H C -2.806 172.036 175.328 -0.809 0.000 1.233 398 H CA -1.511 54.116 56.048 -0.703 0.000 1.124 398 H CB 2.410 31.608 29.762 -0.940 0.000 1.850 398 H HN 0.451 nan 8.280 nan 0.000 0.549 399 P HA 0.039 nan 4.420 nan 0.000 0.274 399 P C 0.136 177.276 177.300 -0.266 0.000 1.237 399 P CA -0.440 62.237 63.100 -0.705 0.000 0.793 399 P CB 1.137 32.446 31.700 -0.650 0.000 0.977 400 V N 1.587 121.295 119.914 -0.344 0.000 2.644 400 V HA 0.169 4.294 4.120 0.008 0.000 0.305 400 V C 1.832 177.742 176.094 -0.307 0.000 1.053 400 V CA 2.274 64.215 62.300 -0.598 0.000 1.186 400 V CB -0.668 30.535 31.823 -1.033 0.000 0.895 400 V HN 1.108 nan 8.190 nan 0.000 0.490 401 G N 4.170 112.908 108.800 -0.102 0.000 2.194 401 G HA2 -0.316 3.649 3.960 0.008 0.000 0.236 401 G HA3 -0.316 3.649 3.960 0.008 0.000 0.236 401 G C 0.512 175.478 174.900 0.110 0.000 0.987 401 G CA 0.579 45.715 45.100 0.059 0.000 0.635 401 G HN 0.892 nan 8.290 nan 0.000 0.520 402 W N 0.747 122.015 121.300 -0.053 0.000 2.335 402 W HA -0.096 4.566 4.660 0.003 0.000 0.311 402 W C 2.567 179.046 176.519 -0.066 0.000 1.213 402 W CA 2.751 60.038 57.345 -0.096 0.000 1.274 402 W CB -0.704 28.662 29.460 -0.157 0.000 1.148 402 W HN 0.353 nan 8.180 nan 0.000 0.498 403 C N 0.034 119.434 119.300 0.168 0.000 2.413 403 C HA -0.244 4.221 4.460 0.008 0.000 0.276 403 C C 2.788 177.701 174.990 -0.128 0.000 1.248 403 C CA 1.581 60.584 59.018 -0.025 0.000 1.742 403 C CB -1.394 26.456 27.740 0.184 0.000 2.017 403 C HN 0.495 nan 8.230 nan 0.000 0.481 404 Q N 1.233 121.023 119.800 -0.017 0.000 2.084 404 Q HA -0.175 4.169 4.340 0.008 0.000 0.202 404 Q C 2.058 177.989 176.000 -0.114 0.000 0.978 404 Q CA 1.676 57.462 55.803 -0.029 0.000 0.844 404 Q CB -0.253 28.512 28.738 0.044 0.000 0.898 404 Q HN 0.648 nan 8.270 nan 0.000 0.426 405 K N -0.281 120.015 120.400 -0.173 0.000 2.217 405 K HA -0.074 4.250 4.320 0.008 0.000 0.202 405 K C 1.919 178.328 176.600 -0.318 0.000 1.051 405 K CA 0.769 56.929 56.287 -0.212 0.000 0.952 405 K CB 0.208 32.587 32.500 -0.202 0.000 0.736 405 K HN 0.177 nan 8.250 nan 0.000 0.453 406 Q N -0.660 118.840 119.800 -0.501 0.000 2.408 406 Q HA 0.066 4.411 4.340 0.008 0.000 0.205 406 Q C 0.932 176.731 176.000 -0.336 0.000 0.919 406 Q CA 0.703 56.171 55.803 -0.559 0.000 0.932 406 Q CB 1.025 29.115 28.738 -1.080 0.000 1.058 406 Q HN 0.486 nan 8.270 nan 0.000 0.517 407 G N 1.800 110.456 108.800 -0.241 0.000 2.176 407 G HA2 -0.284 3.681 3.960 0.008 0.000 0.252 407 G HA3 -0.284 3.681 3.960 0.008 0.000 0.252 407 G C -0.179 174.644 174.900 -0.128 0.000 1.024 407 G CA 0.341 45.353 45.100 -0.146 0.000 0.755 407 G HN 0.234 nan 8.290 nan 0.000 0.507 408 K N 0.906 121.213 120.400 -0.156 0.000 2.164 408 K HA 0.518 4.843 4.320 0.008 0.000 0.258 408 K C -2.218 174.368 176.600 -0.024 0.000 0.951 408 K CA -1.926 54.307 56.287 -0.089 0.000 0.844 408 K CB 2.115 34.553 32.500 -0.102 0.000 1.099 408 K HN 0.072 nan 8.250 nan 0.000 0.435 409 P HA 0.037 nan 4.420 nan 0.000 0.271 409 P C -1.079 176.240 177.300 0.032 0.000 1.216 409 P CA -0.459 62.646 63.100 0.010 0.000 0.771 409 P CB 0.657 32.356 31.700 -0.001 0.000 0.864 410 L N 3.629 124.869 121.223 0.027 0.000 2.282 410 L HA 0.381 4.726 4.340 0.008 0.000 0.288 410 L C -0.106 176.715 176.870 -0.081 0.000 1.033 410 L CA 0.098 54.949 54.840 0.018 0.000 0.807 410 L CB 1.215 43.305 42.059 0.052 0.000 1.209 410 L HN 0.253 nan 8.230 nan 0.000 0.423 411 T N 7.746 122.244 114.554 -0.093 0.000 2.723 411 T HA 0.353 4.708 4.350 0.008 0.000 0.297 411 T C -2.390 172.150 174.700 -0.267 0.000 0.925 411 T CA -0.795 61.228 62.100 -0.129 0.000 1.030 411 T CB 0.473 69.278 68.868 -0.104 0.000 0.905 411 T HN 0.521 nan 8.240 nan 0.000 0.502 412 P HA 0.288 nan 4.420 nan 0.000 0.275 412 P C -2.767 174.262 177.300 -0.451 0.000 1.266 412 P CA -1.821 60.753 63.100 -0.877 0.000 0.793 412 P CB -0.339 30.815 31.700 -0.910 0.000 1.074 413 P HA 0.029 nan 4.420 nan 0.000 0.268 413 P C 0.056 177.164 177.300 -0.319 0.000 1.208 413 P CA 0.318 63.244 63.100 -0.289 0.000 0.777 413 P CB 0.096 31.627 31.700 -0.281 0.000 0.875 414 Q N 2.348 121.675 119.800 -0.790 0.000 2.286 414 Q HA -0.086 4.258 4.340 0.008 0.000 0.290 414 Q C -0.073 175.641 176.000 -0.477 0.000 1.049 414 Q CA 0.481 55.635 55.803 -1.082 0.000 0.923 414 Q CB -0.226 27.411 28.738 -1.836 0.000 1.183 414 Q HN 0.456 nan 8.270 nan 0.000 0.383 415 D N 2.013 122.217 120.400 -0.327 0.000 2.911 415 D HA -0.275 4.369 4.640 0.008 0.000 0.227 415 D C -0.936 175.313 176.300 -0.085 0.000 1.164 415 D CA 0.814 54.710 54.000 -0.172 0.000 0.782 415 D CB -1.604 39.090 40.800 -0.178 0.000 1.094 415 D HN 0.546 nan 8.370 nan 0.000 0.425 416 Y N 0.836 121.033 120.300 -0.172 0.000 2.544 416 Y HA 0.263 4.818 4.550 0.008 0.000 0.330 416 Y C -1.835 174.033 175.900 -0.053 0.000 1.136 416 Y CA -1.447 56.590 58.100 -0.105 0.000 1.417 416 Y CB 0.610 38.990 38.460 -0.132 0.000 1.229 416 Y HN -0.161 nan 8.280 nan 0.000 0.532 417 P HA -0.026 nan 4.420 nan 0.000 0.263 417 P C -0.621 176.569 177.300 -0.183 0.000 1.195 417 P CA 0.680 63.595 63.100 -0.309 0.000 0.762 417 P CB 0.288 31.774 31.700 -0.356 0.000 0.799 418 D N 4.277 124.645 120.400 -0.054 0.000 2.812 418 D HA -0.140 4.505 4.640 0.008 0.000 0.237 418 D C -1.111 175.263 176.300 0.124 0.000 1.162 418 D CA 0.345 54.356 54.000 0.018 0.000 0.740 418 D CB -0.412 40.390 40.800 0.004 0.000 1.000 418 D HN 0.277 nan 8.370 nan 0.000 0.416 419 P HA -0.174 nan 4.420 nan 0.000 0.219 419 P C 0.974 178.360 177.300 0.144 0.000 1.146 419 P CA 1.001 64.220 63.100 0.199 0.000 0.808 419 P CB 0.221 31.977 31.700 0.092 0.000 0.779 420 D N -0.415 120.041 120.400 0.093 0.000 2.264 420 D HA -0.063 4.582 4.640 0.008 0.000 0.208 420 D C 1.039 177.389 176.300 0.084 0.000 0.966 420 D CA 0.814 54.855 54.000 0.069 0.000 0.864 420 D CB -0.303 40.522 40.800 0.042 0.000 0.933 420 D HN 0.239 nan 8.370 nan 0.000 0.499 421 N N 0.280 119.047 118.700 0.111 0.000 2.321 421 N HA 0.007 4.751 4.740 0.008 0.000 0.242 421 N C -0.186 175.396 175.510 0.120 0.000 1.141 421 N CA -0.302 52.804 53.050 0.094 0.000 0.864 421 N CB 0.167 38.694 38.487 0.067 0.000 1.100 421 N HN 0.081 nan 8.380 nan 0.000 0.510 422 F N 1.867 121.820 119.950 0.005 0.000 2.572 422 F HA 0.050 4.584 4.527 0.012 0.000 0.370 422 F C 0.353 176.078 175.800 -0.125 0.000 1.103 422 F CA -0.395 57.531 58.000 -0.123 0.000 1.286 422 F CB 0.492 39.262 39.000 -0.384 0.000 1.105 422 F HN 0.010 nan 8.300 nan 0.000 0.583 423 C N 7.892 126.568 119.300 -1.041 0.000 2.397 423 C HA 0.279 4.743 4.460 0.008 0.000 0.325 423 C C 0.949 175.455 174.990 -0.806 0.000 1.201 423 C CA -1.117 57.521 59.018 -0.634 0.000 1.377 423 C CB -0.649 26.946 27.740 -0.242 0.000 2.038 423 C HN 1.132 nan 8.230 nan 0.000 0.457 424 W N 2.175 123.185 121.300 -0.482 0.000 2.335 424 W HA -0.108 4.556 4.660 0.005 0.000 0.311 424 W C 2.262 178.736 176.519 -0.075 0.000 1.213 424 W CA 2.004 59.249 57.345 -0.166 0.000 1.274 424 W CB 0.084 29.576 29.460 0.053 0.000 1.148 424 W HN 0.883 nan 8.180 nan 0.000 0.498 425 E N 0.828 121.141 120.200 0.189 0.000 2.085 425 E HA -0.333 4.022 4.350 0.008 0.000 0.194 425 E C 2.067 178.715 176.600 0.079 0.000 0.994 425 E CA 1.766 58.234 56.400 0.113 0.000 0.801 425 E CB -0.131 29.607 29.700 0.063 0.000 0.743 425 E HN -0.040 nan 8.360 nan 0.000 0.453 426 K N -0.159 120.256 120.400 0.026 0.000 2.057 426 K HA -0.189 4.136 4.320 0.008 0.000 0.206 426 K C 1.991 178.653 176.600 0.102 0.000 1.050 426 K CA 1.453 57.761 56.287 0.035 0.000 0.935 426 K CB -0.776 31.725 32.500 0.001 0.000 0.715 426 K HN 0.243 nan 8.250 nan 0.000 0.439 427 Y N 0.928 121.178 120.300 -0.083 0.000 2.181 427 Y HA -0.080 4.476 4.550 0.009 0.000 0.288 427 Y C 1.582 177.567 175.900 0.142 0.000 1.146 427 Y CA 1.582 59.696 58.100 0.022 0.000 1.164 427 Y CB -0.168 38.233 38.460 -0.098 0.000 0.982 427 Y HN 0.023 nan 8.280 nan 0.000 0.515 428 L N -0.176 121.150 121.223 0.170 0.000 2.141 428 L HA -0.179 4.166 4.340 0.008 0.000 0.209 428 L C 2.461 179.334 176.870 0.005 0.000 1.094 428 L CA 1.791 56.675 54.840 0.073 0.000 0.763 428 L CB -0.482 41.658 42.059 0.137 0.000 0.908 428 L HN 0.265 nan 8.230 nan 0.000 0.437 429 E N 0.478 120.695 120.200 0.029 0.000 2.107 429 E HA -0.196 4.158 4.350 0.008 0.000 0.191 429 E C 1.930 178.531 176.600 0.001 0.000 0.982 429 E CA 0.836 57.246 56.400 0.016 0.000 0.809 429 E CB 0.172 29.888 29.700 0.027 0.000 0.756 429 E HN 0.482 nan 8.360 nan 0.000 0.459 430 E N -0.306 119.899 120.200 0.008 0.000 2.110 430 E HA -0.156 4.199 4.350 0.008 0.000 0.193 430 E C 2.048 178.623 176.600 -0.042 0.000 0.988 430 E CA 1.718 58.126 56.400 0.012 0.000 0.804 430 E CB -0.007 29.746 29.700 0.089 0.000 0.745 430 E HN 0.399 nan 8.360 nan 0.000 0.458 431 T N -3.433 111.042 114.554 -0.131 0.000 3.037 431 T HA 0.233 4.588 4.350 0.008 0.000 0.251 431 T C 1.613 176.267 174.700 -0.077 0.000 1.079 431 T CA 0.400 62.414 62.100 -0.144 0.000 1.067 431 T CB 0.567 69.253 68.868 -0.303 0.000 0.948 431 T HN 0.267 nan 8.240 nan 0.000 0.496 432 G N 1.507 110.273 108.800 -0.056 0.000 2.153 432 G HA2 -0.042 3.923 3.960 0.008 0.000 0.252 432 G HA3 -0.042 3.923 3.960 0.008 0.000 0.252 432 G C 0.243 175.125 174.900 -0.030 0.000 0.994 432 G CA 0.060 45.142 45.100 -0.030 0.000 0.698 432 G HN 1.184 nan 8.290 nan 0.000 0.521 433 A N -0.441 122.355 122.820 -0.041 0.000 2.279 433 A HA 0.860 5.185 4.320 0.008 0.000 0.303 433 A C 0.632 178.205 177.584 -0.018 0.000 1.108 433 A CA 0.569 52.590 52.037 -0.026 0.000 0.830 433 A CB 1.027 20.014 19.000 -0.022 0.000 1.106 433 A HN 0.882 nan 8.150 nan 0.000 0.493 434 S N -0.273 115.408 115.700 -0.031 0.000 2.617 434 S HA 0.651 5.126 4.470 0.008 0.000 0.283 434 S C 0.282 174.832 174.600 -0.084 0.000 1.189 434 S CA -0.084 58.085 58.200 -0.052 0.000 1.036 434 S CB 1.527 64.692 63.200 -0.059 0.000 1.014 434 S HN 1.199 nan 8.310 nan 0.000 0.522 435 A N 1.674 124.420 122.820 -0.124 0.000 2.327 435 A HA 0.581 4.906 4.320 0.008 0.000 0.283 435 A C -0.067 177.393 177.584 -0.207 0.000 1.127 435 A CA -0.572 51.351 52.037 -0.190 0.000 0.810 435 A CB 0.172 19.020 19.000 -0.252 0.000 1.066 435 A HN 0.631 nan 8.150 nan 0.000 0.492 436 V N 4.599 124.365 119.914 -0.246 0.000 2.617 436 V HA 0.107 4.231 4.120 0.008 0.000 0.304 436 V C -1.593 174.296 176.094 -0.341 0.000 1.040 436 V CA -0.550 61.479 62.300 -0.451 0.000 1.149 436 V CB 0.299 31.710 31.823 -0.688 0.000 0.914 436 V HN 0.855 nan 8.190 nan 0.000 0.487 437 P HA 0.088 nan 4.420 nan 0.000 0.268 437 P C 0.861 177.952 177.300 -0.348 0.000 1.205 437 P CA -0.010 62.847 63.100 -0.406 0.000 0.771 437 P CB 0.724 32.105 31.700 -0.531 0.000 0.858 438 T N 1.804 116.319 114.554 -0.066 0.000 2.737 438 T HA -0.144 4.211 4.350 0.008 0.000 0.269 438 T C 1.503 176.298 174.700 0.159 0.000 1.040 438 T CA 1.579 63.740 62.100 0.103 0.000 1.142 438 T CB -0.574 68.338 68.868 0.074 0.000 0.861 438 T HN 0.650 nan 8.240 nan 0.000 0.456 439 W N 1.781 123.145 121.300 0.108 0.000 2.421 439 W HA 0.118 4.784 4.660 0.010 0.000 0.270 439 W C 1.984 178.549 176.519 0.077 0.000 1.233 439 W CA 0.523 57.919 57.345 0.085 0.000 1.226 439 W CB -0.857 28.625 29.460 0.038 0.000 1.121 439 W HN 0.259 nan 8.180 nan 0.000 0.579 440 A N 0.865 123.269 122.820 -0.694 0.000 2.066 440 A HA 0.037 4.362 4.320 0.008 0.000 0.218 440 A C 0.426 177.880 177.584 -0.217 0.000 1.157 440 A CA 0.265 51.848 52.037 -0.756 0.000 0.670 440 A CB -1.112 16.989 19.000 -1.498 0.000 0.804 440 A HN 0.155 nan 8.150 nan 0.000 0.453 441 F N 0.624 120.556 119.950 -0.031 0.000 2.471 441 F HA 0.347 4.878 4.527 0.006 0.000 0.365 441 F C 0.645 176.516 175.800 0.118 0.000 1.095 441 F CA 0.276 58.342 58.000 0.109 0.000 1.174 441 F CB 0.834 39.864 39.000 0.049 0.000 1.105 441 F HN -0.045 nan 8.300 nan 0.000 0.535 442 K N 3.234 123.784 120.400 0.249 0.000 2.954 442 K HA 0.246 4.571 4.320 0.008 0.000 0.171 442 K C -0.700 175.984 176.600 0.140 0.000 1.079 442 K CA -0.475 55.925 56.287 0.189 0.000 0.908 442 K CB 1.571 34.175 32.500 0.173 0.000 1.142 442 K HN 0.448 nan 8.250 nan 0.000 0.613 443 V N 2.764 122.757 119.914 0.132 0.000 2.720 443 V HA -0.053 4.072 4.120 0.008 0.000 0.307 443 V C 0.549 176.684 176.094 0.068 0.000 1.071 443 V CA 0.188 62.526 62.300 0.062 0.000 1.199 443 V CB 0.074 31.920 31.823 0.037 0.000 0.900 443 V HN 0.623 nan 8.190 nan 0.000 0.494 444 R N 7.818 128.343 120.500 0.041 0.000 2.582 444 R HA 0.504 4.849 4.340 0.008 0.000 0.271 444 R C -2.424 173.970 176.300 0.157 0.000 1.078 444 R CA -1.383 54.769 56.100 0.087 0.000 1.127 444 R CB 0.154 30.501 30.300 0.077 0.000 1.038 444 R HN 0.583 nan 8.270 nan 0.000 0.500 445 P HA 0.240 nan 4.420 nan 0.000 0.274 445 P C -2.527 174.839 177.300 0.109 0.000 1.246 445 P CA -1.568 61.599 63.100 0.113 0.000 0.795 445 P CB -0.068 31.669 31.700 0.062 0.000 1.006 446 P HA 0.048 nan 4.420 nan 0.000 0.269 446 P C -0.048 177.165 177.300 -0.146 0.000 1.215 446 P CA 0.346 63.276 63.100 -0.285 0.000 0.780 446 P CB -0.055 31.428 31.700 -0.361 0.000 0.898 447 H N -1.582 117.470 119.070 -0.030 0.000 2.660 447 H HA 0.374 4.932 4.556 0.004 0.000 0.374 447 H C 0.112 175.440 175.328 -0.001 0.000 1.291 447 H CA -0.345 55.727 56.048 0.039 0.000 1.437 447 H CB 0.119 29.994 29.762 0.190 0.000 1.509 447 H HN 0.107 nan 8.280 nan 0.000 0.614 448 S N 0.293 116.086 115.700 0.154 0.000 2.664 448 S HA 0.196 4.670 4.470 0.008 0.000 0.245 448 S C -0.697 173.935 174.600 0.053 0.000 1.019 448 S CA -0.542 57.677 58.200 0.033 0.000 0.996 448 S CB -0.521 62.634 63.200 -0.076 0.000 0.878 448 S HN 0.385 nan 8.310 nan 0.000 0.493 449 F N 2.041 122.159 119.950 0.280 0.000 2.529 449 F HA 0.311 4.846 4.527 0.014 0.000 0.365 449 F C 0.418 176.270 175.800 0.087 0.000 1.102 449 F CA -0.100 57.926 58.000 0.044 0.000 1.271 449 F CB 0.417 39.301 39.000 -0.193 0.000 1.120 449 F HN 0.025 nan 8.300 nan 0.000 0.579 450 L N 3.352 124.692 121.223 0.196 0.000 2.342 450 L HA 0.474 4.818 4.340 0.008 0.000 0.271 450 L C -0.513 176.422 176.870 0.109 0.000 1.008 450 L CA -1.379 53.536 54.840 0.126 0.000 0.818 450 L CB 1.715 43.814 42.059 0.066 0.000 1.296 450 L HN 0.196 nan 8.230 nan 0.000 0.427 451 V N 3.079 123.039 119.914 0.076 0.000 2.788 451 V HA -0.060 4.064 4.120 0.008 0.000 0.307 451 V C 0.701 176.825 176.094 0.051 0.000 1.069 451 V CA 0.669 62.996 62.300 0.045 0.000 1.173 451 V CB 0.374 32.211 31.823 0.024 0.000 0.925 451 V HN 1.033 nan 8.190 nan 0.000 0.492 452 N N 0.836 119.568 118.700 0.054 0.000 2.962 452 N HA -0.177 4.568 4.740 0.008 0.000 0.206 452 N C 0.065 175.639 175.510 0.106 0.000 0.907 452 N CA 1.128 54.224 53.050 0.077 0.000 1.029 452 N CB -0.982 37.541 38.487 0.061 0.000 1.009 452 N HN 0.668 nan 8.380 nan 0.000 0.587 453 M N 1.434 121.099 119.600 0.109 0.000 2.245 453 M HA 0.084 4.568 4.480 0.008 0.000 0.344 453 M C 0.682 177.083 176.300 0.168 0.000 1.170 453 M CA 0.903 56.282 55.300 0.132 0.000 1.135 453 M CB 0.616 33.306 32.600 0.149 0.000 1.574 453 M HN -0.105 nan 8.290 nan 0.000 0.452 454 K N 3.662 124.174 120.400 0.186 0.000 2.118 454 K HA 0.837 5.162 4.320 0.008 0.000 0.254 454 K C -0.668 176.022 176.600 0.151 0.000 0.961 454 K CA -0.668 55.774 56.287 0.257 0.000 0.876 454 K CB 1.642 34.423 32.500 0.469 0.000 1.077 454 K HN 0.644 nan 8.250 nan 0.000 0.440 455 L N -2.409 118.955 121.223 0.235 0.000 2.910 455 L HA 0.548 4.893 4.340 0.008 0.000 0.271 455 L C -1.452 175.618 176.870 0.333 0.000 1.056 455 L CA -1.180 53.769 54.840 0.182 0.000 1.006 455 L CB 1.558 43.804 42.059 0.310 0.000 1.589 455 L HN 0.454 nan 8.230 nan 0.000 0.365 456 E N 0.109 120.468 120.200 0.265 0.000 2.238 456 E HA 0.802 5.157 4.350 0.008 0.000 0.267 456 E C -1.203 175.507 176.600 0.184 0.000 0.887 456 E CA -0.917 55.663 56.400 0.299 0.000 0.769 456 E CB 2.396 32.291 29.700 0.325 0.000 1.187 456 E HN 0.814 nan 8.360 nan 0.000 0.416 457 A N 1.854 124.806 122.820 0.220 0.000 2.520 457 A HA 0.471 4.795 4.320 0.008 0.000 0.298 457 A C -0.804 176.907 177.584 0.212 0.000 1.051 457 A CA -0.676 51.472 52.037 0.185 0.000 0.690 457 A CB 1.220 20.333 19.000 0.188 0.000 1.281 457 A HN 0.368 nan 8.150 nan 0.000 0.402 458 V N 2.542 122.512 119.914 0.094 0.000 2.655 458 V HA 0.046 4.171 4.120 0.008 0.000 0.300 458 V C 0.740 176.861 176.094 0.045 0.000 1.044 458 V CA -0.022 62.275 62.300 -0.004 0.000 1.095 458 V CB 0.975 32.773 31.823 -0.041 0.000 0.952 458 V HN 0.910 nan 8.190 nan 0.000 0.485 459 D N 4.205 124.510 120.400 -0.158 0.000 2.390 459 D HA 0.051 4.696 4.640 0.008 0.000 0.249 459 D C 0.864 177.029 176.300 -0.226 0.000 1.144 459 D CA -0.512 53.326 54.000 -0.270 0.000 0.880 459 D CB 0.782 41.273 40.800 -0.516 0.000 1.182 459 D HN 0.374 nan 8.370 nan 0.000 0.451 460 R N 3.311 123.644 120.500 -0.278 0.000 2.240 460 R HA 0.020 4.364 4.340 0.008 0.000 0.203 460 R C 1.810 177.965 176.300 -0.241 0.000 1.011 460 R CA 0.481 56.370 56.100 -0.352 0.000 1.007 460 R CB 0.000 29.907 30.300 -0.655 0.000 0.911 460 R HN 0.512 nan 8.270 nan 0.000 0.468 461 R N 0.076 120.428 120.500 -0.246 0.000 2.112 461 R HA 0.063 4.408 4.340 0.008 0.000 0.216 461 R C 0.477 176.680 176.300 -0.163 0.000 1.080 461 R CA 0.492 56.475 56.100 -0.194 0.000 0.996 461 R CB 0.079 30.236 30.300 -0.239 0.000 0.902 461 R HN -0.039 nan 8.270 nan 0.000 0.449 462 N N 0.762 119.338 118.700 -0.207 0.000 2.690 462 N HA 0.121 4.866 4.740 0.008 0.000 0.255 462 N C -2.238 173.156 175.510 -0.195 0.000 1.195 462 N CA -2.227 50.728 53.050 -0.158 0.000 0.790 462 N CB 1.418 39.798 38.487 -0.178 0.000 1.216 462 N HN -0.165 nan 8.380 nan 0.000 0.528 463 P HA -0.105 nan 4.420 nan 0.000 0.226 463 P C 0.831 177.775 177.300 -0.594 0.000 1.146 463 P CA 0.611 63.580 63.100 -0.219 0.000 0.773 463 P CB 0.313 32.022 31.700 0.014 0.000 0.772 464 A N -0.442 122.055 122.820 -0.539 0.000 2.066 464 A HA 0.031 4.356 4.320 0.008 0.000 0.218 464 A C 1.450 178.730 177.584 -0.507 0.000 1.157 464 A CA 0.572 52.117 52.037 -0.820 0.000 0.670 464 A CB -0.736 18.133 19.000 -0.219 0.000 0.804 464 A HN 0.192 nan 8.150 nan 0.000 0.453 465 L N -0.148 120.874 121.223 -0.335 0.000 2.360 465 L HA 0.559 4.904 4.340 0.008 0.000 0.271 465 L C -0.557 176.172 176.870 -0.235 0.000 1.057 465 L CA -0.440 54.261 54.840 -0.231 0.000 0.803 465 L CB 1.438 43.333 42.059 -0.274 0.000 1.207 465 L HN 0.107 nan 8.230 nan 0.000 0.445 466 I N 1.803 122.274 120.570 -0.165 0.000 2.498 466 I HA 0.474 4.649 4.170 0.008 0.000 0.290 466 I C -0.455 175.559 176.117 -0.172 0.000 1.032 466 I CA -0.566 60.639 61.300 -0.159 0.000 1.073 466 I CB 2.132 40.040 38.000 -0.152 0.000 1.251 466 I HN 0.620 nan 8.210 nan 0.000 0.426 467 R N 3.764 124.152 120.500 -0.186 0.000 2.892 467 R HA 0.650 4.995 4.340 0.008 0.000 0.265 467 R C -1.142 175.180 176.300 0.036 0.000 1.025 467 R CA -1.071 54.899 56.100 -0.216 0.000 0.982 467 R CB 2.269 32.216 30.300 -0.589 0.000 1.185 467 R HN 0.232 nan 8.270 nan 0.000 0.484 468 V N 1.648 121.526 119.914 -0.060 0.000 2.585 468 V HA 0.320 4.445 4.120 0.008 0.000 0.296 468 V C 0.203 176.470 176.094 0.289 0.000 1.035 468 V CA 0.413 62.751 62.300 0.063 0.000 1.084 468 V CB 0.836 32.448 31.823 -0.352 0.000 0.953 468 V HN 0.901 nan 8.190 nan 0.000 0.483 469 A N 4.518 127.576 122.820 0.396 0.000 2.527 469 A HA 0.911 5.236 4.320 0.008 0.000 0.293 469 A C -0.489 177.248 177.584 0.256 0.000 1.117 469 A CA -0.577 51.619 52.037 0.265 0.000 0.723 469 A CB 2.100 21.177 19.000 0.128 0.000 1.313 469 A HN 0.680 nan 8.150 nan 0.000 0.411 470 S N -0.669 115.113 115.700 0.136 0.000 2.570 470 S HA 0.551 5.026 4.470 0.008 0.000 0.286 470 S C -0.773 173.833 174.600 0.010 0.000 1.099 470 S CA -0.513 57.778 58.200 0.152 0.000 0.913 470 S CB 1.777 65.122 63.200 0.243 0.000 1.085 470 S HN 0.708 nan 8.310 nan 0.000 0.480 471 V N 2.850 122.765 119.914 0.002 0.000 2.427 471 V HA 0.157 4.282 4.120 0.008 0.000 0.268 471 V C 1.226 177.272 176.094 -0.080 0.000 1.046 471 V CA 0.181 62.424 62.300 -0.095 0.000 0.970 471 V CB 0.812 32.614 31.823 -0.035 0.000 1.001 471 V HN 0.981 nan 8.190 nan 0.000 0.476 472 E N 3.473 123.569 120.200 -0.172 0.000 2.190 472 E HA 0.035 4.390 4.350 0.008 0.000 0.191 472 E C 0.396 176.885 176.600 -0.185 0.000 0.978 472 E CA 0.755 57.056 56.400 -0.164 0.000 0.839 472 E CB 0.366 29.940 29.700 -0.209 0.000 0.787 472 E HN 0.824 nan 8.360 nan 0.000 0.473 473 D N -1.464 118.785 120.400 -0.252 0.000 2.671 473 D HA 0.309 4.954 4.640 0.008 0.000 0.273 473 D C -1.615 174.669 176.300 -0.026 0.000 1.264 473 D CA -0.207 53.713 54.000 -0.133 0.000 0.788 473 D CB 1.729 42.426 40.800 -0.172 0.000 1.324 473 D HN -0.050 nan 8.370 nan 0.000 0.424 474 V N -1.851 118.198 119.914 0.224 0.000 3.114 474 V HA 0.892 5.016 4.120 0.008 0.000 0.308 474 V C -0.649 175.665 176.094 0.368 0.000 1.168 474 V CA -0.603 61.912 62.300 0.359 0.000 1.015 474 V CB 1.969 33.965 31.823 0.288 0.000 1.050 474 V HN 0.618 nan 8.190 nan 0.000 0.433 475 E N 0.376 120.766 120.200 0.317 0.000 2.431 475 E HA 0.387 4.742 4.350 0.008 0.000 0.268 475 E C -0.417 176.143 176.600 -0.066 0.000 0.953 475 E CA -0.712 55.726 56.400 0.063 0.000 0.810 475 E CB 1.903 31.557 29.700 -0.076 0.000 1.369 475 E HN 0.770 nan 8.360 nan 0.000 0.440 476 D N 0.133 120.409 120.400 -0.206 0.000 2.144 476 D HA -0.129 4.516 4.640 0.008 0.000 0.199 476 D C 0.926 176.819 176.300 -0.679 0.000 0.984 476 D CA 1.512 55.215 54.000 -0.495 0.000 0.834 476 D CB 0.149 40.633 40.800 -0.526 0.000 0.955 476 D HN 0.348 nan 8.370 nan 0.000 0.465 477 H N -1.065 118.025 119.070 0.032 0.000 3.058 477 H HA 0.333 4.891 4.556 0.003 0.000 0.266 477 H C 0.295 175.765 175.328 0.238 0.000 1.135 477 H CA -0.054 56.081 56.048 0.146 0.000 1.174 477 H CB 1.506 31.242 29.762 -0.044 0.000 1.581 477 H HN -0.004 nan 8.280 nan 0.000 0.553 478 R N 0.968 121.668 120.500 0.333 0.000 2.837 478 R HA 0.619 4.963 4.340 0.008 0.000 0.271 478 R C -0.462 176.051 176.300 0.355 0.000 0.993 478 R CA -0.878 55.393 56.100 0.284 0.000 0.931 478 R CB 2.946 33.402 30.300 0.260 0.000 1.206 478 R HN 0.040 nan 8.270 nan 0.000 0.474 479 I N -2.271 118.387 120.570 0.147 0.000 2.828 479 I HA 0.554 4.729 4.170 0.008 0.000 0.302 479 I C -1.006 174.953 176.117 -0.262 0.000 1.101 479 I CA -1.058 60.203 61.300 -0.065 0.000 1.031 479 I CB 2.425 40.125 38.000 -0.501 0.000 1.231 479 I HN 0.352 nan 8.210 nan 0.000 0.427 480 K N 5.109 125.097 120.400 -0.687 0.000 2.213 480 K HA 0.522 4.847 4.320 0.008 0.000 0.270 480 K C -1.025 175.105 176.600 -0.785 0.000 1.002 480 K CA -0.698 54.935 56.287 -1.090 0.000 0.868 480 K CB 1.105 32.638 32.500 -1.612 0.000 1.093 480 K HN 0.543 nan 8.250 nan 0.000 0.454 481 I N 4.102 124.075 120.570 -0.996 0.000 2.365 481 I HA 0.138 4.312 4.170 0.008 0.000 0.291 481 I C -0.170 175.486 176.117 -0.768 0.000 1.004 481 I CA -0.425 60.289 61.300 -0.977 0.000 1.311 481 I CB 0.965 38.048 38.000 -1.528 0.000 1.401 481 I HN 0.715 nan 8.210 nan 0.000 0.491 482 H N 6.329 125.073 119.070 -0.542 0.000 2.529 482 H HA 0.471 5.030 4.556 0.005 0.000 0.348 482 H C -1.463 173.731 175.328 -0.223 0.000 1.079 482 H CA -0.564 55.301 56.048 -0.304 0.000 1.198 482 H CB 1.024 30.736 29.762 -0.083 0.000 1.521 482 H HN 0.216 nan 8.280 nan 0.000 0.514 483 F N 3.248 122.878 119.950 -0.533 0.000 2.421 483 F HA 0.167 4.701 4.527 0.012 0.000 0.358 483 F C 0.259 175.802 175.800 -0.429 0.000 1.115 483 F CA -0.728 57.068 58.000 -0.340 0.000 1.160 483 F CB 0.248 39.084 39.000 -0.274 0.000 1.123 483 F HN 0.599 nan 8.300 nan 0.000 0.508 484 D N 2.259 122.676 120.400 0.028 0.000 2.586 484 D HA 0.300 4.945 4.640 0.008 0.000 0.234 484 D C 1.243 177.630 176.300 0.146 0.000 1.132 484 D CA 1.830 55.906 54.000 0.127 0.000 0.860 484 D CB 0.445 41.392 40.800 0.245 0.000 1.159 484 D HN 0.830 nan 8.370 nan 0.000 0.490 485 G N 0.998 109.877 108.800 0.133 0.000 2.241 485 G HA2 -0.279 3.686 3.960 0.008 0.000 0.244 485 G HA3 -0.279 3.686 3.960 0.008 0.000 0.244 485 G C -0.010 174.831 174.900 -0.099 0.000 0.998 485 G CA -0.185 44.907 45.100 -0.013 0.000 0.621 485 G HN 0.445 nan 8.290 nan 0.000 0.519 486 W N 1.204 122.504 121.300 -0.001 0.000 2.332 486 W HA 0.716 5.382 4.660 0.010 0.000 0.351 486 W C 1.058 177.668 176.519 0.151 0.000 1.195 486 W CA -0.043 57.358 57.345 0.093 0.000 1.334 486 W CB 0.920 30.454 29.460 0.124 0.000 1.206 486 W HN 0.259 nan 8.180 nan 0.000 0.637 487 S N 0.999 116.997 115.700 0.497 0.000 2.563 487 S HA -0.099 4.376 4.470 0.008 0.000 0.284 487 S C 1.094 175.811 174.600 0.195 0.000 1.331 487 S CA -0.136 58.203 58.200 0.232 0.000 1.047 487 S CB 0.271 63.517 63.200 0.077 0.000 0.859 487 S HN 0.518 nan 8.310 nan 0.000 0.514 488 H N 3.465 122.649 119.070 0.191 0.000 2.559 488 H HA 0.018 4.578 4.556 0.005 0.000 0.273 488 H C 2.042 177.398 175.328 0.046 0.000 1.000 488 H CA 0.956 57.090 56.048 0.143 0.000 1.195 488 H CB -0.544 29.225 29.762 0.012 0.000 1.368 488 H HN 0.807 nan 8.280 nan 0.000 0.592 489 G N -0.400 108.402 108.800 0.003 0.000 2.509 489 G HA2 -0.217 3.748 3.960 0.008 0.000 0.218 489 G HA3 -0.217 3.748 3.960 0.008 0.000 0.218 489 G C 0.767 175.575 174.900 -0.154 0.000 1.124 489 G CA 0.245 45.258 45.100 -0.145 0.000 0.776 489 G HN 0.367 nan 8.290 nan 0.000 0.547 490 Y N 0.736 121.132 120.300 0.160 0.000 2.457 490 Y HA 0.228 4.781 4.550 0.006 0.000 0.263 490 Y C 0.393 176.404 175.900 0.185 0.000 1.164 490 Y CA -1.447 56.743 58.100 0.150 0.000 1.274 490 Y CB 0.053 38.601 38.460 0.146 0.000 1.097 490 Y HN 0.010 nan 8.280 nan 0.000 0.523 491 D N 1.454 122.001 120.400 0.245 0.000 2.443 491 D HA 0.189 4.834 4.640 0.008 0.000 0.239 491 D C -0.340 176.001 176.300 0.068 0.000 1.136 491 D CA 0.700 54.738 54.000 0.064 0.000 0.879 491 D CB 0.344 41.157 40.800 0.021 0.000 1.195 491 D HN 0.150 nan 8.370 nan 0.000 0.443 492 F N -1.356 118.449 119.950 -0.242 0.000 2.631 492 F HA 0.594 5.115 4.527 -0.010 0.000 0.308 492 F C -1.335 174.305 175.800 -0.267 0.000 1.097 492 F CA -1.653 56.231 58.000 -0.193 0.000 0.952 492 F CB 0.585 39.517 39.000 -0.113 0.000 1.307 492 F HN 0.171 nan 8.300 nan 0.000 0.450 493 W N 3.667 124.979 121.300 0.020 0.000 2.261 493 W HA 0.705 5.362 4.660 -0.005 0.000 0.323 493 W C -0.450 176.076 176.519 0.012 0.000 1.243 493 W CA -0.462 56.846 57.345 -0.061 0.000 1.210 493 W CB 1.411 30.866 29.460 -0.008 0.000 1.149 493 W HN 0.665 nan 8.180 nan 0.000 0.562 494 I N 2.172 122.864 120.570 0.205 0.000 2.841 494 I HA 0.138 4.312 4.170 0.008 0.000 0.298 494 I C -0.787 175.387 176.117 0.095 0.000 1.304 494 I CA -0.835 60.531 61.300 0.110 0.000 1.019 494 I CB 1.545 39.542 38.000 -0.005 0.000 1.282 494 I HN 0.217 nan 8.210 nan 0.000 0.432 495 D N 4.958 125.439 120.400 0.134 0.000 2.414 495 D HA 0.143 4.788 4.640 0.008 0.000 0.242 495 D C 0.789 177.121 176.300 0.054 0.000 1.129 495 D CA 0.371 54.462 54.000 0.151 0.000 0.885 495 D CB 1.912 42.835 40.800 0.206 0.000 1.198 495 D HN 0.676 nan 8.370 nan 0.000 0.437 496 A N 2.659 125.488 122.820 0.015 0.000 2.070 496 A HA -0.184 4.140 4.320 0.008 0.000 0.220 496 A C 1.287 178.863 177.584 -0.013 0.000 1.159 496 A CA 1.280 53.239 52.037 -0.130 0.000 0.656 496 A CB -0.068 18.889 19.000 -0.072 0.000 0.800 496 A HN 0.600 nan 8.150 nan 0.000 0.453 497 D N -1.789 118.653 120.400 0.069 0.000 2.368 497 D HA 0.032 4.677 4.640 0.008 0.000 0.218 497 D C 0.332 176.664 176.300 0.053 0.000 1.112 497 D CA -0.471 53.573 54.000 0.073 0.000 0.834 497 D CB -1.077 39.768 40.800 0.075 0.000 0.953 497 D HN 0.559 nan 8.370 nan 0.000 0.505 498 H N 2.065 121.120 119.070 -0.024 0.000 2.928 498 H HA 0.069 4.631 4.556 0.009 0.000 0.338 498 H C -1.200 174.083 175.328 -0.075 0.000 1.047 498 H CA -0.728 55.300 56.048 -0.034 0.000 1.435 498 H CB 1.299 31.040 29.762 -0.035 0.000 1.428 498 H HN -0.158 nan 8.280 nan 0.000 0.590 499 P HA -0.107 nan 4.420 nan 0.000 0.230 499 P C -0.140 177.099 177.300 -0.102 0.000 1.158 499 P CA 0.892 63.916 63.100 -0.126 0.000 0.769 499 P CB 0.460 32.083 31.700 -0.128 0.000 0.807 500 D N 0.328 120.825 120.400 0.162 0.000 2.427 500 D HA 0.178 4.823 4.640 0.008 0.000 0.224 500 D C 0.838 176.955 176.300 -0.305 0.000 1.157 500 D CA 0.020 54.011 54.000 -0.014 0.000 0.828 500 D CB 0.059 40.968 40.800 0.182 0.000 0.974 500 D HN 0.392 nan 8.370 nan 0.000 0.498 501 I N -2.481 117.774 120.570 -0.525 0.000 2.569 501 I HA 0.523 4.698 4.170 0.008 0.000 0.296 501 I C -0.561 175.111 176.117 -0.742 0.000 1.028 501 I CA -0.677 60.380 61.300 -0.406 0.000 1.082 501 I CB 2.316 40.220 38.000 -0.160 0.000 1.264 501 I HN -0.232 nan 8.210 nan 0.000 0.429 502 H N 2.965 121.937 119.070 -0.165 0.000 3.008 502 H HA 0.518 5.080 4.556 0.010 0.000 0.354 502 H C -2.826 172.144 175.328 -0.597 0.000 1.252 502 H CA -1.560 54.156 56.048 -0.552 0.000 1.117 502 H CB 2.316 31.482 29.762 -0.994 0.000 1.857 502 H HN 0.447 nan 8.280 nan 0.000 0.547 503 P HA 0.172 nan 4.420 nan 0.000 0.276 503 P C -0.355 176.799 177.300 -0.244 0.000 1.244 503 P CA -0.423 62.272 63.100 -0.675 0.000 0.801 503 P CB 0.728 31.970 31.700 -0.764 0.000 1.006 504 A N 1.199 123.811 122.820 -0.347 0.000 2.567 504 A HA 0.380 4.705 4.320 0.008 0.000 0.240 504 A C 1.474 178.876 177.584 -0.303 0.000 1.053 504 A CA 1.036 52.674 52.037 -0.666 0.000 0.755 504 A CB -1.597 16.486 19.000 -1.529 0.000 0.978 504 A HN 0.892 nan 8.150 nan 0.000 0.507 505 G N 1.033 109.844 108.800 0.018 0.000 2.232 505 G HA2 -0.319 3.646 3.960 0.008 0.000 0.226 505 G HA3 -0.319 3.646 3.960 0.008 0.000 0.226 505 G C 0.872 175.869 174.900 0.162 0.000 0.996 505 G CA 0.858 46.049 45.100 0.151 0.000 0.626 505 G HN 1.173 nan 8.290 nan 0.000 0.509 506 W N 0.883 122.161 121.300 -0.038 0.000 2.335 506 W HA -0.102 4.566 4.660 0.013 0.000 0.311 506 W C 2.631 179.111 176.519 -0.065 0.000 1.213 506 W CA 2.794 60.075 57.345 -0.106 0.000 1.274 506 W CB -0.644 28.709 29.460 -0.177 0.000 1.148 506 W HN 0.362 nan 8.180 nan 0.000 0.498 507 C N -0.876 118.583 119.300 0.264 0.000 2.432 507 C HA -0.203 4.261 4.460 0.008 0.000 0.277 507 C C 3.111 178.117 174.990 0.028 0.000 1.249 507 C CA 1.754 60.847 59.018 0.126 0.000 1.725 507 C CB -1.539 26.341 27.740 0.233 0.000 2.028 507 C HN 0.498 nan 8.230 nan 0.000 0.477 508 S N 0.223 115.982 115.700 0.099 0.000 2.359 508 S HA -0.187 4.287 4.470 0.008 0.000 0.224 508 S C 1.853 176.441 174.600 -0.021 0.000 1.035 508 S CA 1.612 59.853 58.200 0.069 0.000 1.018 508 S CB -0.226 63.058 63.200 0.140 0.000 0.876 508 S HN 0.662 nan 8.310 nan 0.000 0.448 509 K N 0.120 120.476 120.400 -0.073 0.000 2.211 509 K HA -0.030 4.295 4.320 0.008 0.000 0.203 509 K C 2.093 178.556 176.600 -0.229 0.000 1.050 509 K CA 1.583 57.789 56.287 -0.136 0.000 0.945 509 K CB -0.246 32.163 32.500 -0.151 0.000 0.732 509 K HN 0.655 nan 8.250 nan 0.000 0.451 510 T N -3.392 110.947 114.554 -0.357 0.000 3.044 510 T HA 0.191 4.546 4.350 0.008 0.000 0.250 510 T C 1.267 175.848 174.700 -0.198 0.000 1.081 510 T CA 0.319 62.175 62.100 -0.407 0.000 1.040 510 T CB 0.601 68.968 68.868 -0.834 0.000 0.962 510 T HN 0.280 nan 8.240 nan 0.000 0.506 511 G N 0.901 109.629 108.800 -0.121 0.000 2.132 511 G HA2 -0.224 3.740 3.960 0.008 0.000 0.228 511 G HA3 -0.224 3.740 3.960 0.008 0.000 0.228 511 G C -0.206 174.687 174.900 -0.012 0.000 1.000 511 G CA 0.086 45.157 45.100 -0.048 0.000 0.693 511 G HN 0.931 nan 8.290 nan 0.000 0.515 512 H N 0.683 119.695 119.070 -0.097 0.000 2.458 512 H HA 0.583 5.144 4.556 0.009 0.000 0.330 512 H C -2.276 173.034 175.328 -0.031 0.000 1.111 512 H CA -1.823 54.193 56.048 -0.053 0.000 1.245 512 H CB 1.732 31.470 29.762 -0.040 0.000 1.456 512 H HN 0.118 nan 8.280 nan 0.000 0.488 513 P HA 0.005 nan 4.420 nan 0.000 0.268 513 P C -1.342 176.040 177.300 0.137 0.000 1.205 513 P CA -0.297 62.822 63.100 0.031 0.000 0.771 513 P CB 0.630 32.283 31.700 -0.079 0.000 0.858 514 L N 3.157 124.388 121.223 0.014 0.000 2.333 514 L HA 0.328 4.673 4.340 0.008 0.000 0.280 514 L C -0.604 176.125 176.870 -0.235 0.000 1.004 514 L CA -0.423 54.377 54.840 -0.068 0.000 0.820 514 L CB 1.357 43.377 42.059 -0.065 0.000 1.247 514 L HN 0.201 nan 8.230 nan 0.000 0.416 515 Q N 6.636 126.280 119.800 -0.260 0.000 2.288 515 Q HA 0.385 4.730 4.340 0.008 0.000 0.258 515 Q C -2.307 173.382 176.000 -0.517 0.000 0.957 515 Q CA -1.726 53.886 55.803 -0.318 0.000 0.919 515 Q CB 0.918 29.508 28.738 -0.247 0.000 1.185 515 Q HN 0.483 nan 8.270 nan 0.000 0.408 516 P HA 0.283 nan 4.420 nan 0.000 0.276 516 P C -2.488 174.490 177.300 -0.536 0.000 1.261 516 P CA -1.630 60.858 63.100 -1.021 0.000 0.800 516 P CB -0.225 30.838 31.700 -1.061 0.000 1.066 517 P HA 0.048 nan 4.420 nan 0.000 0.266 517 P C -0.082 177.092 177.300 -0.210 0.000 1.193 517 P CA 0.008 62.988 63.100 -0.199 0.000 0.770 517 P CB 0.095 31.737 31.700 -0.096 0.000 0.836 518 L N 2.736 123.763 121.223 -0.327 0.000 2.456 518 L HA 0.354 4.699 4.340 0.008 0.000 0.272 518 L C 0.891 177.563 176.870 -0.330 0.000 1.189 518 L CA 0.425 54.930 54.840 -0.558 0.000 0.846 518 L CB -0.300 40.971 42.059 -1.313 0.000 1.111 518 L HN 0.473 nan 8.230 nan 0.000 0.475 519 G N 4.739 113.380 108.800 -0.265 0.000 2.614 519 G HA2 0.302 4.267 3.960 0.008 0.000 0.239 519 G HA3 0.302 4.267 3.960 0.008 0.000 0.239 519 G C -2.481 172.334 174.900 -0.142 0.000 1.240 519 G CA -0.787 44.220 45.100 -0.154 0.000 0.842 519 G HN 0.700 nan 8.290 nan 0.000 0.584 520 P HA 0.117 nan 4.420 nan 0.000 0.271 520 P C 0.109 177.373 177.300 -0.060 0.000 1.216 520 P CA -0.072 62.995 63.100 -0.055 0.000 0.776 520 P CB 0.759 32.447 31.700 -0.020 0.000 0.881 521 R N -1.156 119.313 120.500 -0.051 0.000 4.000 521 R HA -0.158 4.187 4.340 0.008 0.000 0.362 521 R C 0.379 176.644 176.300 -0.058 0.000 1.183 521 R CA 0.946 57.021 56.100 -0.042 0.000 1.011 521 R CB -1.557 28.727 30.300 -0.027 0.000 1.501 521 R HN 0.639 nan 8.270 nan 0.000 0.553 522 E N 0.871 121.012 120.200 -0.099 0.000 2.369 522 E HA 0.202 4.557 4.350 0.008 0.000 0.255 522 E C -2.171 174.371 176.600 -0.095 0.000 1.172 522 E CA -1.821 54.510 56.400 -0.115 0.000 0.932 522 E CB 0.478 30.062 29.700 -0.193 0.000 1.040 522 E HN -0.095 nan 8.360 nan 0.000 0.454 523 P HA 0.000 nan 4.420 nan 0.000 0.269 523 P C -0.523 176.776 177.300 -0.002 0.000 1.209 523 P CA 0.401 63.493 63.100 -0.013 0.000 0.776 523 P CB 0.547 32.254 31.700 0.011 0.000 0.876 524 S N -1.349 114.408 115.700 0.095 0.000 3.382 524 S HA -0.163 4.312 4.470 0.008 0.000 0.293 524 S C 0.544 175.264 174.600 0.201 0.000 1.262 524 S CA 1.242 59.598 58.200 0.261 0.000 0.969 524 S CB -2.485 61.026 63.200 0.517 0.000 1.136 524 S HN 0.793 nan 8.310 nan 0.000 0.635 525 S N 0.396 116.104 115.700 0.013 0.000 2.730 525 S HA 0.898 5.373 4.470 0.008 0.000 0.284 525 S C -0.197 174.425 174.600 0.037 0.000 1.153 525 S CA -0.178 57.992 58.200 -0.050 0.000 0.995 525 S CB 2.154 65.266 63.200 -0.145 0.000 1.058 525 S HN 1.416 nan 8.310 nan 0.000 0.552 526 A N 0.437 123.279 122.820 0.036 0.000 2.449 526 A HA 0.636 4.961 4.320 0.008 0.000 0.302 526 A C -0.670 176.949 177.584 0.057 0.000 1.048 526 A CA -0.824 51.252 52.037 0.064 0.000 0.708 526 A CB 1.528 20.560 19.000 0.054 0.000 1.274 526 A HN 0.927 nan 8.150 nan 0.000 0.410 527 V N 4.089 124.041 119.914 0.063 0.000 2.054 527 V HA 0.128 4.253 4.120 0.008 0.000 0.243 527 V C 0.009 176.152 176.094 0.081 0.000 1.480 527 V CA 0.228 62.562 62.300 0.056 0.000 1.440 527 V CB -1.397 30.453 31.823 0.044 0.000 1.489 527 V HN 0.937 nan 8.190 nan 0.000 0.502 528 D N 0.000 120.461 120.400 0.102 0.000 6.856 528 D HA 0.000 4.645 4.640 0.008 0.000 0.175 528 D CA 0.000 54.077 54.000 0.128 0.000 0.868 528 D CB 0.000 40.910 40.800 0.183 0.000 0.688 528 D HN 0.000 nan 8.370 nan 0.000 0.683