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 2ri5_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SEXHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMAPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFXWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLG 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.473 176.519 -0.077 0.000 1.175 206 W CA 0.000 57.288 57.345 -0.094 0.000 1.226 206 W CB 0.000 29.360 29.460 -0.168 0.000 1.126 207 S N 4.122 119.311 115.700 -0.851 0.000 2.532 207 S HA 0.328 4.808 4.470 0.017 0.000 0.299 207 S C 0.050 173.998 174.600 -1.086 0.000 1.105 207 S CA -0.493 57.311 58.200 -0.660 0.000 1.018 207 S CB 0.675 63.695 63.200 -0.300 0.000 1.021 207 S HN 0.662 nan 8.310 nan 0.000 0.483 208 W N 2.628 123.547 121.300 -0.636 0.000 2.355 208 W HA -0.098 4.573 4.660 0.017 0.000 0.309 208 W C 1.949 178.362 176.519 -0.176 0.000 1.206 208 W CA 1.421 58.571 57.345 -0.325 0.000 1.284 208 W CB -0.028 29.464 29.460 0.054 0.000 1.145 208 W HN 0.762 nan 8.180 nan 0.000 0.502 209 E N -0.262 120.007 120.200 0.114 0.000 2.049 209 E HA -0.228 4.132 4.350 0.017 0.000 0.198 209 E C 2.096 178.694 176.600 -0.003 0.000 1.007 209 E CA 2.144 58.581 56.400 0.061 0.000 0.809 209 E CB -1.104 28.611 29.700 0.025 0.000 0.749 209 E HN 0.018 nan 8.360 nan 0.000 0.450 210 S N -0.395 115.244 115.700 -0.102 0.000 2.382 210 S HA -0.154 4.326 4.470 0.017 0.000 0.228 210 S C 1.756 176.317 174.600 -0.065 0.000 1.027 210 S CA 1.021 59.157 58.200 -0.106 0.000 0.991 210 S CB -0.419 62.681 63.200 -0.168 0.000 0.823 210 S HN 0.320 nan 8.310 nan 0.000 0.469 211 Y N 2.360 122.481 120.300 -0.298 0.000 2.181 211 Y HA -0.044 4.518 4.550 0.020 0.000 0.288 211 Y C 1.853 177.778 175.900 0.042 0.000 1.146 211 Y CA 1.030 59.040 58.100 -0.150 0.000 1.164 211 Y CB -0.508 37.818 38.460 -0.224 0.000 0.982 211 Y HN 0.156 nan 8.280 nan 0.000 0.515 212 L N -0.318 120.960 121.223 0.092 0.000 2.083 212 L HA -0.203 4.147 4.340 0.017 0.000 0.209 212 L C 2.433 179.287 176.870 -0.027 0.000 1.083 212 L CA 1.434 56.306 54.840 0.053 0.000 0.752 212 L CB -0.575 41.571 42.059 0.146 0.000 0.899 212 L HN 0.217 nan 8.230 nan 0.000 0.433 213 E N 0.183 120.373 120.200 -0.017 0.000 2.031 213 E HA -0.269 4.091 4.350 0.017 0.000 0.193 213 E C 1.922 178.494 176.600 -0.046 0.000 0.994 213 E CA 1.261 57.647 56.400 -0.023 0.000 0.800 213 E CB -0.258 29.433 29.700 -0.016 0.000 0.752 213 E HN 0.512 nan 8.360 nan 0.000 0.447 214 E N 0.651 120.813 120.200 -0.062 0.000 2.049 214 E HA -0.229 4.132 4.350 0.017 0.000 0.198 214 E C 1.769 178.309 176.600 -0.099 0.000 1.007 214 E CA 1.251 57.614 56.400 -0.062 0.000 0.809 214 E CB 0.159 29.840 29.700 -0.033 0.000 0.749 214 E HN 0.120 nan 8.360 nan 0.000 0.450 215 Q N -0.109 119.568 119.800 -0.205 0.000 2.425 215 Q HA 0.004 4.354 4.340 0.017 0.000 0.204 215 Q C -0.090 175.854 176.000 -0.094 0.000 0.933 215 Q CA 0.302 55.990 55.803 -0.192 0.000 0.939 215 Q CB 0.568 29.078 28.738 -0.381 0.000 1.044 215 Q HN 0.150 nan 8.270 nan 0.000 0.513 216 K N -0.306 120.054 120.400 -0.067 0.000 3.244 216 K HA -0.167 4.163 4.320 0.017 0.000 0.270 216 K C -0.421 176.172 176.600 -0.012 0.000 1.016 216 K CA 0.891 57.162 56.287 -0.026 0.000 0.754 216 K CB -2.336 30.155 32.500 -0.015 0.000 1.326 216 K HN 0.339 nan 8.250 nan 0.000 0.465 217 A N 0.328 123.144 122.820 -0.008 0.000 2.387 217 A HA 0.923 5.254 4.320 0.017 0.000 0.298 217 A C 0.211 177.833 177.584 0.064 0.000 1.165 217 A CA -0.813 51.245 52.037 0.035 0.000 0.814 217 A CB 1.295 20.323 19.000 0.047 0.000 1.357 217 A HN 0.443 nan 8.150 nan 0.000 0.443 218 I N -1.846 118.772 120.570 0.080 0.000 2.892 218 I HA 0.791 4.971 4.170 0.017 0.000 0.306 218 I C 0.040 176.205 176.117 0.080 0.000 1.078 218 I CA -0.622 60.718 61.300 0.067 0.000 1.032 218 I CB 2.303 40.329 38.000 0.044 0.000 1.229 218 I HN 0.668 nan 8.210 nan 0.000 0.435 219 T N 1.249 115.821 114.554 0.030 0.000 2.902 219 T HA 0.735 5.095 4.350 0.017 0.000 0.280 219 T C 0.172 174.892 174.700 0.034 0.000 0.992 219 T CA -0.662 61.428 62.100 -0.017 0.000 1.015 219 T CB 1.496 70.266 68.868 -0.164 0.000 1.044 219 T HN 0.926 nan 8.240 nan 0.000 0.520 220 A N 2.819 125.699 122.820 0.101 0.000 2.404 220 A HA 0.569 4.899 4.320 0.017 0.000 0.273 220 A C -2.299 175.365 177.584 0.132 0.000 1.144 220 A CA -1.542 50.570 52.037 0.124 0.000 0.806 220 A CB -0.809 18.378 19.000 0.311 0.000 1.080 220 A HN 0.686 nan 8.150 nan 0.000 0.509 221 P HA 0.034 nan 4.420 nan 0.000 0.266 221 P C 1.152 178.544 177.300 0.154 0.000 1.193 221 P CA -0.220 62.902 63.100 0.037 0.000 0.770 221 P CB 0.579 32.265 31.700 -0.025 0.000 0.836 222 V N 2.200 122.187 119.914 0.122 0.000 2.469 222 V HA -0.253 3.877 4.120 0.017 0.000 0.251 222 V C 2.184 178.411 176.094 0.222 0.000 1.064 222 V CA 2.620 65.022 62.300 0.169 0.000 1.066 222 V CB -1.384 30.465 31.823 0.042 0.000 0.667 222 V HN 0.728 nan 8.190 nan 0.000 0.461 223 S N -0.038 115.720 115.700 0.097 0.000 2.469 223 S HA -0.094 4.387 4.470 0.017 0.000 0.238 223 S C 1.731 176.332 174.600 0.001 0.000 0.998 223 S CA 1.258 59.488 58.200 0.051 0.000 0.957 223 S CB -0.571 62.635 63.200 0.009 0.000 0.764 223 S HN 0.593 nan 8.310 nan 0.000 0.514 224 L N -0.725 120.441 121.223 -0.094 0.000 2.418 224 L HA 0.294 4.644 4.340 0.017 0.000 0.218 224 L C 0.123 176.796 176.870 -0.329 0.000 1.125 224 L CA 0.144 54.739 54.840 -0.409 0.000 0.835 224 L CB -0.328 41.077 42.059 -1.090 0.000 0.953 224 L HN 0.248 nan 8.230 nan 0.000 0.454 225 F N -0.356 119.578 119.950 -0.026 0.000 2.403 225 F HA 0.309 4.846 4.527 0.016 0.000 0.326 225 F C 0.863 176.701 175.800 0.062 0.000 1.081 225 F CA -0.943 57.106 58.000 0.082 0.000 1.041 225 F CB 0.502 39.552 39.000 0.084 0.000 1.234 225 F HN -0.143 nan 8.300 nan 0.000 0.503 226 Q N 1.297 121.254 119.800 0.261 0.000 2.394 226 Q HA 0.024 4.375 4.340 0.017 0.000 0.248 226 Q C 0.652 176.755 176.000 0.172 0.000 0.992 226 Q CA 0.026 55.931 55.803 0.170 0.000 0.888 226 Q CB 0.605 29.423 28.738 0.133 0.000 1.257 226 Q HN 0.606 nan 8.270 nan 0.000 0.462 227 D N 0.622 121.099 120.400 0.129 0.000 2.149 227 D HA -0.149 4.501 4.640 0.017 0.000 0.198 227 D C 1.680 178.047 176.300 0.112 0.000 0.990 227 D CA 1.798 55.864 54.000 0.110 0.000 0.839 227 D CB 0.039 40.894 40.800 0.091 0.000 0.948 227 D HN 0.618 nan 8.370 nan 0.000 0.460 228 S N 0.125 115.900 115.700 0.124 0.000 2.423 228 S HA -0.168 4.312 4.470 0.017 0.000 0.231 228 S C 1.817 176.530 174.600 0.188 0.000 1.014 228 S CA 0.778 59.066 58.200 0.145 0.000 0.965 228 S CB -0.278 62.997 63.200 0.126 0.000 0.785 228 S HN 0.294 nan 8.310 nan 0.000 0.495 229 Q N 0.448 120.349 119.800 0.168 0.000 2.331 229 Q HA 0.317 4.667 4.340 0.017 0.000 0.203 229 Q C 2.277 178.360 176.000 0.138 0.000 0.944 229 Q CA 0.974 56.867 55.803 0.151 0.000 0.892 229 Q CB -0.187 28.649 28.738 0.163 0.000 0.983 229 Q HN 0.775 nan 8.270 nan 0.000 0.482 230 A N 0.259 123.151 122.820 0.120 0.000 2.014 230 A HA 0.093 4.423 4.320 0.017 0.000 0.210 230 A C 0.955 178.604 177.584 0.109 0.000 1.188 230 A CA -0.230 51.849 52.037 0.069 0.000 0.731 230 A CB 0.113 19.126 19.000 0.022 0.000 0.858 230 A HN 0.189 nan 8.150 nan 0.000 0.464 231 V N 2.655 122.592 119.914 0.038 0.000 2.539 231 V HA 0.115 4.245 4.120 0.017 0.000 0.300 231 V C 1.403 177.315 176.094 -0.303 0.000 1.019 231 V CA 1.649 63.836 62.300 -0.188 0.000 1.160 231 V CB 0.690 32.382 31.823 -0.219 0.000 0.901 231 V HN 0.665 nan 8.190 nan 0.000 0.481 232 T N 1.789 116.083 114.554 -0.434 0.000 2.975 232 T HA 0.097 4.457 4.350 0.017 0.000 0.257 232 T C 1.128 175.566 174.700 -0.436 0.000 1.003 232 T CA 0.659 62.460 62.100 -0.498 0.000 0.932 232 T CB -0.220 68.441 68.868 -0.344 0.000 1.087 232 T HN 0.950 nan 8.240 nan 0.000 0.512 233 H N 0.477 119.408 119.070 -0.232 0.000 2.539 233 H HA 0.415 4.981 4.556 0.017 0.000 0.267 233 H C 0.103 175.336 175.328 -0.159 0.000 0.982 233 H CA -0.856 55.091 56.048 -0.169 0.000 1.146 233 H CB -0.694 29.011 29.762 -0.095 0.000 1.382 233 H HN 0.163 nan 8.280 nan 0.000 0.577 234 N N 2.140 120.761 118.700 -0.133 0.000 2.514 234 N HA 0.083 4.834 4.740 0.017 0.000 0.277 234 N C -0.241 175.283 175.510 0.023 0.000 1.126 234 N CA -0.164 52.889 53.050 0.006 0.000 0.978 234 N CB 1.159 39.649 38.487 0.004 0.000 1.106 234 N HN 0.365 nan 8.380 nan 0.000 0.461 235 K N 1.292 121.761 120.400 0.115 0.000 2.218 235 K HA 0.126 4.456 4.320 0.017 0.000 0.276 235 K C 0.005 176.726 176.600 0.202 0.000 1.022 235 K CA -0.561 55.796 56.287 0.117 0.000 0.946 235 K CB 0.810 33.349 32.500 0.065 0.000 1.000 235 K HN 0.371 nan 8.250 nan 0.000 0.468 236 N N 1.476 120.292 118.700 0.193 0.000 2.437 236 N HA 0.080 4.831 4.740 0.017 0.000 0.243 236 N C 0.418 175.944 175.510 0.026 0.000 1.041 236 N CA -0.083 53.050 53.050 0.140 0.000 0.940 236 N CB 1.042 39.616 38.487 0.146 0.000 1.133 236 N HN 0.742 nan 8.380 nan 0.000 0.506 237 G N 2.537 111.272 108.800 -0.108 0.000 2.985 237 G HA2 0.037 4.007 3.960 0.017 0.000 0.209 237 G HA3 0.037 4.007 3.960 0.017 0.000 0.209 237 G C 0.165 174.882 174.900 -0.305 0.000 1.165 237 G CA -0.201 44.774 45.100 -0.208 0.000 0.776 237 G HN 0.455 nan 8.290 nan 0.000 0.541 238 F N 1.394 121.252 119.950 -0.154 0.000 2.429 238 F HA 0.432 4.971 4.527 0.019 0.000 0.348 238 F C 0.667 176.406 175.800 -0.102 0.000 1.109 238 F CA -0.039 57.866 58.000 -0.158 0.000 1.232 238 F CB 1.137 40.011 39.000 -0.210 0.000 1.157 238 F HN -0.234 nan 8.300 nan 0.000 0.564 239 K N 2.909 123.369 120.400 0.099 0.000 2.395 239 K HA 0.353 4.684 4.320 0.017 0.000 0.247 239 K C -0.834 175.787 176.600 0.035 0.000 0.973 239 K CA -1.051 55.263 56.287 0.044 0.000 0.828 239 K CB 2.087 34.596 32.500 0.015 0.000 1.272 239 K HN 0.406 nan 8.250 nan 0.000 0.439 240 L N 1.731 122.956 121.223 0.004 0.000 2.615 240 L HA -0.073 4.278 4.340 0.017 0.000 0.284 240 L C 1.277 178.146 176.870 -0.001 0.000 1.237 240 L CA 2.481 57.310 54.840 -0.017 0.000 0.905 240 L CB -0.697 41.348 42.059 -0.023 0.000 1.149 240 L HN 1.051 nan 8.230 nan 0.000 0.499 241 G N 3.785 112.582 108.800 -0.004 0.000 2.253 241 G HA2 -0.312 3.658 3.960 0.017 0.000 0.251 241 G HA3 -0.312 3.658 3.960 0.017 0.000 0.251 241 G C 0.618 175.552 174.900 0.057 0.000 0.998 241 G CA 0.327 45.439 45.100 0.021 0.000 0.621 241 G HN 0.515 nan 8.290 nan 0.000 0.524 242 M N 0.932 120.573 119.600 0.067 0.000 2.249 242 M HA 0.285 4.776 4.480 0.017 0.000 0.340 242 M C 0.669 177.052 176.300 0.138 0.000 1.166 242 M CA 0.901 56.264 55.300 0.106 0.000 1.115 242 M CB 0.463 33.146 32.600 0.137 0.000 1.606 242 M HN 0.138 nan 8.290 nan 0.000 0.448 243 K N 3.653 124.156 120.400 0.171 0.000 2.208 243 K HA 0.847 5.177 4.320 0.017 0.000 0.247 243 K C -0.864 175.841 176.600 0.176 0.000 0.953 243 K CA -0.718 55.718 56.287 0.248 0.000 0.837 243 K CB 1.861 34.635 32.500 0.456 0.000 1.131 243 K HN 0.608 nan 8.250 nan 0.000 0.431 244 L N -2.340 119.026 121.223 0.238 0.000 2.786 244 L HA 0.551 4.901 4.340 0.017 0.000 0.259 244 L C -1.416 175.604 176.870 0.249 0.000 1.099 244 L CA -1.192 53.732 54.840 0.140 0.000 0.995 244 L CB 1.390 43.606 42.059 0.261 0.000 1.580 244 L HN 0.449 nan 8.230 nan 0.000 0.373 245 E N -0.753 119.532 120.200 0.141 0.000 2.256 245 E HA 0.768 5.128 4.350 0.017 0.000 0.267 245 E C -0.870 175.775 176.600 0.076 0.000 0.892 245 E CA -0.871 55.651 56.400 0.203 0.000 0.775 245 E CB 2.363 32.250 29.700 0.312 0.000 1.207 245 E HN 0.951 nan 8.360 nan 0.000 0.420 246 G N 1.146 110.031 108.800 0.141 0.000 2.646 246 G HA2 0.454 4.424 3.960 0.017 0.000 0.291 246 G HA3 0.454 4.424 3.960 0.017 0.000 0.291 246 G C -0.833 174.135 174.900 0.113 0.000 1.445 246 G CA -0.967 44.164 45.100 0.052 0.000 0.814 246 G HN 0.572 nan 8.290 nan 0.000 0.495 247 I N -1.219 119.311 120.570 -0.066 0.000 2.720 247 I HA 0.535 4.716 4.170 0.017 0.000 0.287 247 I C -0.542 175.573 176.117 -0.003 0.000 1.090 247 I CA -0.641 60.560 61.300 -0.165 0.000 1.384 247 I CB 1.390 39.238 38.000 -0.254 0.000 1.420 247 I HN 0.275 nan 8.210 nan 0.000 0.575 248 D N 5.801 126.285 120.400 0.141 0.000 2.325 248 D HA 0.278 4.928 4.640 0.017 0.000 0.251 248 D C -1.801 174.460 176.300 -0.066 0.000 1.196 248 D CA -2.487 51.605 54.000 0.153 0.000 0.866 248 D CB 1.597 42.522 40.800 0.209 0.000 1.101 248 D HN 0.312 nan 8.370 nan 0.000 0.476 249 P HA -0.138 nan 4.420 nan 0.000 0.220 249 P C 0.717 177.916 177.300 -0.168 0.000 1.144 249 P CA 1.285 64.211 63.100 -0.290 0.000 0.800 249 P CB 0.233 31.626 31.700 -0.511 0.000 0.772 250 Q N -2.586 117.111 119.800 -0.172 0.000 2.408 250 Q HA 0.023 4.373 4.340 0.017 0.000 0.205 250 Q C 0.238 176.049 176.000 -0.315 0.000 0.919 250 Q CA 0.625 56.300 55.803 -0.212 0.000 0.932 250 Q CB 0.269 28.876 28.738 -0.219 0.000 1.058 250 Q HN 0.491 nan 8.270 nan 0.000 0.517 251 H N 0.460 119.501 119.070 -0.049 0.000 2.514 251 H HA 0.132 4.697 4.556 0.016 0.000 0.226 251 H C -1.923 173.437 175.328 0.054 0.000 1.421 251 H CA -1.471 54.588 56.048 0.019 0.000 1.394 251 H CB 1.238 31.032 29.762 0.054 0.000 1.701 251 H HN 0.059 nan 8.280 nan 0.000 0.515 252 P HA -0.176 nan 4.420 nan 0.000 0.223 252 P C 1.353 178.804 177.300 0.252 0.000 1.140 252 P CA 1.183 64.422 63.100 0.232 0.000 0.783 252 P CB 0.257 32.109 31.700 0.254 0.000 0.759 253 S N -2.695 113.083 115.700 0.130 0.000 2.524 253 S HA 0.143 4.623 4.470 0.017 0.000 0.216 253 S C 1.037 175.676 174.600 0.064 0.000 0.987 253 S CA -0.228 58.035 58.200 0.105 0.000 0.909 253 S CB -0.491 62.748 63.200 0.066 0.000 0.781 253 S HN 0.039 nan 8.310 nan 0.000 0.521 254 M N 1.410 121.027 119.600 0.028 0.000 2.423 254 M HA 0.477 4.967 4.480 0.017 0.000 0.335 254 M C -1.496 174.710 176.300 -0.156 0.000 1.177 254 M CA -0.632 54.668 55.300 -0.001 0.000 1.038 254 M CB 1.485 34.137 32.600 0.086 0.000 1.641 254 M HN 0.125 nan 8.290 nan 0.000 0.455 255 Y N 1.256 121.581 120.300 0.041 0.000 2.377 255 Y HA 0.632 5.193 4.550 0.018 0.000 0.339 255 Y C -0.791 174.973 175.900 -0.226 0.000 1.011 255 Y CA -0.382 57.758 58.100 0.067 0.000 1.093 255 Y CB 1.259 39.809 38.460 0.150 0.000 1.201 255 Y HN 0.451 nan 8.280 nan 0.000 0.455 256 F N 1.907 121.933 119.950 0.128 0.000 2.620 256 F HA 0.515 5.055 4.527 0.022 0.000 0.320 256 F C -0.691 175.080 175.800 -0.049 0.000 1.069 256 F CA -1.228 56.780 58.000 0.014 0.000 0.953 256 F CB 1.191 40.272 39.000 0.134 0.000 1.322 256 F HN 0.130 nan 8.300 nan 0.000 0.479 257 I N 3.444 124.052 120.570 0.064 0.000 2.416 257 I HA 0.309 4.490 4.170 0.017 0.000 0.288 257 I C -0.243 175.916 176.117 0.070 0.000 1.051 257 I CA -0.191 61.129 61.300 0.033 0.000 1.375 257 I CB 0.167 38.012 38.000 -0.259 0.000 1.407 257 I HN 0.340 nan 8.210 nan 0.000 0.516 258 L N 5.495 126.775 121.223 0.095 0.000 2.333 258 L HA 0.626 4.976 4.340 0.017 0.000 0.263 258 L C -0.052 176.854 176.870 0.059 0.000 1.014 258 L CA -0.568 54.242 54.840 -0.050 0.000 0.820 258 L CB 2.370 44.302 42.059 -0.211 0.000 1.352 258 L HN 0.455 nan 8.230 nan 0.000 0.421 259 T N 0.468 115.031 114.554 0.015 0.000 2.861 259 T HA 0.364 4.724 4.350 0.017 0.000 0.287 259 T C -0.395 174.268 174.700 -0.062 0.000 1.003 259 T CA -0.475 61.658 62.100 0.055 0.000 0.977 259 T CB 2.205 71.153 68.868 0.133 0.000 0.996 259 T HN 0.184 nan 8.240 nan 0.000 0.448 260 V N 3.204 123.077 119.914 -0.069 0.000 2.425 260 V HA 0.266 4.396 4.120 0.017 0.000 0.276 260 V C 1.209 177.217 176.094 -0.144 0.000 1.017 260 V CA 0.271 62.478 62.300 -0.155 0.000 1.062 260 V CB 0.291 32.065 31.823 -0.082 0.000 0.997 260 V HN 1.155 nan 8.190 nan 0.000 0.476 261 A N 4.518 127.205 122.820 -0.223 0.000 2.169 261 A HA 0.310 4.640 4.320 0.017 0.000 0.210 261 A C 0.762 178.213 177.584 -0.222 0.000 1.168 261 A CA 0.341 52.255 52.037 -0.205 0.000 0.813 261 A CB 0.224 19.090 19.000 -0.222 0.000 0.861 261 A HN 0.782 nan 8.150 nan 0.000 0.481 262 E N -1.393 118.633 120.200 -0.290 0.000 2.388 262 E HA 0.504 4.864 4.350 0.017 0.000 0.280 262 E C -2.197 174.273 176.600 -0.217 0.000 1.019 262 E CA -0.492 55.764 56.400 -0.240 0.000 0.806 262 E CB 2.026 31.547 29.700 -0.297 0.000 1.246 262 E HN -0.040 nan 8.360 nan 0.000 0.443 263 V N 2.068 121.940 119.914 -0.070 0.000 2.638 263 V HA 0.551 4.681 4.120 0.017 0.000 0.306 263 V C -1.016 175.129 176.094 0.085 0.000 1.052 263 V CA -0.731 61.571 62.300 0.003 0.000 0.885 263 V CB 1.587 33.415 31.823 0.007 0.000 0.999 263 V HN 0.793 nan 8.190 nan 0.000 0.424 264 C N 4.651 124.053 119.300 0.170 0.000 2.620 264 C HA 0.725 5.195 4.460 0.017 0.000 0.356 264 C C 0.961 176.045 174.990 0.157 0.000 1.082 264 C CA 0.526 59.613 59.018 0.114 0.000 1.293 264 C CB -0.037 27.753 27.740 0.084 0.000 1.836 264 C HN 1.682 nan 8.230 nan 0.000 0.453 265 G N 4.540 113.386 108.800 0.076 0.000 2.611 265 G HA2 -0.350 3.620 3.960 0.017 0.000 0.301 265 G HA3 -0.350 3.620 3.960 0.017 0.000 0.301 265 G C 0.161 175.139 174.900 0.130 0.000 1.233 265 G CA 1.118 46.266 45.100 0.081 0.000 0.993 265 G HN 1.347 nan 8.290 nan 0.000 0.553 266 Y N 3.823 124.067 120.300 -0.095 0.000 2.537 266 Y HA 0.511 5.071 4.550 0.017 0.000 0.303 266 Y C 1.470 177.436 175.900 0.110 0.000 1.176 266 Y CA 0.239 58.307 58.100 -0.053 0.000 1.273 266 Y CB -0.175 38.154 38.460 -0.218 0.000 1.110 266 Y HN 0.430 nan 8.280 nan 0.000 0.518 267 R N 0.421 121.033 120.500 0.188 0.000 2.919 267 R HA 0.792 5.142 4.340 0.017 0.000 0.260 267 R C -1.547 174.855 176.300 0.169 0.000 1.067 267 R CA -1.150 55.084 56.100 0.224 0.000 1.003 267 R CB 2.081 32.655 30.300 0.457 0.000 1.192 267 R HN 0.165 nan 8.270 nan 0.000 0.488 268 L N -2.150 119.118 121.223 0.075 0.000 2.506 268 L HA 0.655 5.005 4.340 0.017 0.000 0.257 268 L C -0.947 175.608 176.870 -0.524 0.000 0.964 268 L CA -1.160 53.550 54.840 -0.215 0.000 0.836 268 L CB 2.232 44.057 42.059 -0.389 0.000 1.384 268 L HN 0.490 nan 8.230 nan 0.000 0.410 269 R N 2.264 122.179 120.500 -0.975 0.000 2.265 269 R HA 0.771 5.121 4.340 0.017 0.000 0.319 269 R C -1.504 174.313 176.300 -0.805 0.000 1.006 269 R CA -0.451 54.870 56.100 -1.298 0.000 0.880 269 R CB 1.112 30.384 30.300 -1.713 0.000 1.077 269 R HN 0.800 nan 8.270 nan 0.000 0.454 270 L N 3.672 124.370 121.223 -0.875 0.000 2.331 270 L HA 0.431 4.781 4.340 0.017 0.000 0.275 270 L C -0.115 176.453 176.870 -0.503 0.000 1.022 270 L CA -0.836 53.550 54.840 -0.757 0.000 0.812 270 L CB 1.646 43.043 42.059 -1.103 0.000 1.257 270 L HN 0.623 nan 8.230 nan 0.000 0.435 271 H N 2.411 121.259 119.070 -0.371 0.000 2.600 271 H HA 0.329 4.894 4.556 0.016 0.000 0.357 271 H C -1.438 173.832 175.328 -0.097 0.000 1.106 271 H CA -0.733 55.230 56.048 -0.143 0.000 1.193 271 H CB 1.570 31.287 29.762 -0.076 0.000 1.594 271 H HN 0.336 nan 8.280 nan 0.000 0.526 272 F N 3.452 123.040 119.950 -0.603 0.000 2.466 272 F HA 0.035 4.569 4.527 0.012 0.000 0.363 272 F C 0.580 176.121 175.800 -0.431 0.000 1.109 272 F CA -0.144 57.599 58.000 -0.428 0.000 1.161 272 F CB 0.162 38.838 39.000 -0.540 0.000 1.117 272 F HN 0.497 nan 8.300 nan 0.000 0.539 273 D N 2.438 122.868 120.400 0.049 0.000 2.531 273 D HA 0.286 4.936 4.640 0.017 0.000 0.239 273 D C 1.181 177.607 176.300 0.209 0.000 1.144 273 D CA 1.630 55.744 54.000 0.191 0.000 0.869 273 D CB 0.708 41.651 40.800 0.238 0.000 1.160 273 D HN 0.810 nan 8.370 nan 0.000 0.484 274 G N 1.143 110.050 108.800 0.179 0.000 2.225 274 G HA2 -0.290 3.680 3.960 0.017 0.000 0.254 274 G HA3 -0.290 3.680 3.960 0.017 0.000 0.254 274 G C 0.040 174.824 174.900 -0.192 0.000 0.988 274 G CA 0.032 45.137 45.100 0.008 0.000 0.625 274 G HN 0.459 nan 8.290 nan 0.000 0.527 275 Y N 1.452 121.687 120.300 -0.109 0.000 2.519 275 Y HA 0.633 5.192 4.550 0.014 0.000 0.324 275 Y C 1.208 177.039 175.900 -0.115 0.000 1.214 275 Y CA -0.256 57.688 58.100 -0.260 0.000 1.260 275 Y CB 1.266 39.361 38.460 -0.608 0.000 1.311 275 Y HN 0.373 nan 8.280 nan 0.000 0.505 276 S N -0.158 115.555 115.700 0.022 0.000 2.593 276 S HA 0.131 4.611 4.470 0.017 0.000 0.269 276 S C 0.013 174.776 174.600 0.271 0.000 1.334 276 S CA -0.918 57.379 58.200 0.162 0.000 1.015 276 S CB 0.892 64.188 63.200 0.159 0.000 0.912 276 S HN 0.744 nan 8.310 nan 0.000 0.541 280 D N 2.531 123.162 120.400 0.385 0.000 2.449 280 D HA 0.205 4.855 4.640 0.017 0.000 0.236 280 D C 0.084 176.569 176.300 0.308 0.000 1.149 280 D CA 0.955 55.118 54.000 0.272 0.000 0.878 280 D CB 0.443 41.312 40.800 0.115 0.000 1.198 280 D HN 0.190 nan 8.370 nan 0.000 0.446 281 F N -1.142 118.796 119.950 -0.019 0.000 2.645 281 F HA 0.692 5.227 4.527 0.014 0.000 0.310 281 F C -1.696 174.055 175.800 -0.081 0.000 1.102 281 F CA -1.560 56.457 58.000 0.028 0.000 0.952 281 F CB 0.768 39.807 39.000 0.066 0.000 1.326 281 F HN 0.154 nan 8.300 nan 0.000 0.456 282 W N 2.250 123.584 121.300 0.058 0.000 2.551 282 W HA 0.746 5.398 4.660 -0.013 0.000 0.330 282 W C -0.628 175.902 176.519 0.018 0.000 1.063 282 W CA -0.751 56.565 57.345 -0.048 0.000 1.222 282 W CB 1.847 31.317 29.460 0.017 0.000 1.349 282 W HN 0.599 nan 8.180 nan 0.000 0.536 283 V N -0.401 119.599 119.914 0.145 0.000 3.181 283 V HA 0.593 4.723 4.120 0.017 0.000 0.308 283 V C -0.663 175.455 176.094 0.041 0.000 1.214 283 V CA -1.624 60.722 62.300 0.078 0.000 1.053 283 V CB 1.606 33.404 31.823 -0.043 0.000 1.069 283 V HN 0.615 nan 8.190 nan 0.000 0.441 284 N N 0.324 119.035 118.700 0.019 0.000 2.495 284 N HA 0.647 5.397 4.740 0.017 0.000 0.280 284 N C 1.102 176.455 175.510 -0.261 0.000 1.168 284 N CA -0.184 52.862 53.050 -0.008 0.000 0.978 284 N CB 1.679 40.268 38.487 0.169 0.000 1.191 284 N HN 1.009 nan 8.380 nan 0.000 0.497 285 A N 1.036 123.507 122.820 -0.581 0.000 2.125 285 A HA -0.166 4.164 4.320 0.017 0.000 0.219 285 A C 1.144 178.527 177.584 -0.335 0.000 1.156 285 A CA 1.219 52.912 52.037 -0.573 0.000 0.671 285 A CB -0.582 17.914 19.000 -0.839 0.000 0.794 285 A HN 0.811 nan 8.150 nan 0.000 0.459 286 N N -0.343 118.215 118.700 -0.236 0.000 2.279 286 N HA 0.063 4.813 4.740 0.017 0.000 0.226 286 N C 0.056 175.564 175.510 -0.004 0.000 1.126 286 N CA 0.465 53.525 53.050 0.016 0.000 0.846 286 N CB -0.483 38.149 38.487 0.243 0.000 1.050 286 N HN 0.126 nan 8.380 nan 0.000 0.502 287 S N 1.773 117.423 115.700 -0.084 0.000 2.549 287 S HA 0.163 4.643 4.470 0.017 0.000 0.286 287 S C -1.503 173.025 174.600 -0.120 0.000 1.314 287 S CA -0.855 57.285 58.200 -0.100 0.000 1.062 287 S CB 0.767 63.881 63.200 -0.143 0.000 0.865 287 S HN 0.253 nan 8.310 nan 0.000 0.498 288 P HA 0.250 nan 4.420 nan 0.000 0.267 288 P C -0.292 176.789 177.300 -0.366 0.000 1.289 288 P CA 0.057 63.053 63.100 -0.173 0.000 0.866 288 P CB 0.228 31.860 31.700 -0.113 0.000 1.309 289 D N 0.695 120.857 120.400 -0.396 0.000 2.340 289 D HA 0.155 4.805 4.640 0.017 0.000 0.217 289 D C 1.028 176.994 176.300 -0.558 0.000 1.081 289 D CA 0.240 53.934 54.000 -0.510 0.000 0.842 289 D CB 0.846 41.422 40.800 -0.373 0.000 0.934 289 D HN 0.392 nan 8.370 nan 0.000 0.511 290 I N -2.396 117.798 120.570 -0.626 0.000 2.785 290 I HA 0.499 4.679 4.170 0.017 0.000 0.302 290 I C -0.716 174.942 176.117 -0.766 0.000 1.069 290 I CA -0.787 60.222 61.300 -0.485 0.000 1.045 290 I CB 2.599 40.529 38.000 -0.117 0.000 1.236 290 I HN -0.257 nan 8.210 nan 0.000 0.429 291 H N 1.758 120.598 119.070 -0.384 0.000 2.985 291 H HA 0.540 5.107 4.556 0.018 0.000 0.360 291 H C -2.809 171.766 175.328 -1.255 0.000 1.221 291 H CA -1.700 53.803 56.048 -0.908 0.000 1.121 291 H CB 2.275 31.210 29.762 -1.377 0.000 1.854 291 H HN 0.438 nan 8.280 nan 0.000 0.551 292 P HA 0.182 nan 4.420 nan 0.000 0.277 292 P C -0.363 176.719 177.300 -0.363 0.000 1.240 292 P CA -0.435 62.085 63.100 -0.965 0.000 0.798 292 P CB 0.756 32.059 31.700 -0.662 0.000 0.979 293 A N 1.448 123.987 122.820 -0.469 0.000 2.567 293 A HA 0.359 4.689 4.320 0.017 0.000 0.240 293 A C 1.506 178.918 177.584 -0.285 0.000 1.053 293 A CA 1.067 52.652 52.037 -0.753 0.000 0.755 293 A CB -1.643 16.368 19.000 -1.649 0.000 0.978 293 A HN 0.903 nan 8.150 nan 0.000 0.507 294 G N 1.143 110.036 108.800 0.155 0.000 2.213 294 G HA2 -0.344 3.626 3.960 0.017 0.000 0.236 294 G HA3 -0.344 3.626 3.960 0.017 0.000 0.236 294 G C 0.870 175.893 174.900 0.205 0.000 0.991 294 G CA 0.984 46.245 45.100 0.268 0.000 0.629 294 G HN 1.431 nan 8.290 nan 0.000 0.517 295 W N 1.876 123.220 121.300 0.073 0.000 2.335 295 W HA -0.005 4.666 4.660 0.019 0.000 0.311 295 W C 2.345 178.852 176.519 -0.020 0.000 1.213 295 W CA 3.220 60.547 57.345 -0.030 0.000 1.274 295 W CB -0.584 28.816 29.460 -0.101 0.000 1.148 295 W HN 0.569 nan 8.180 nan 0.000 0.498 296 F N 1.265 121.305 119.950 0.149 0.000 2.120 296 F HA -0.195 4.343 4.527 0.018 0.000 0.300 296 F C 2.022 177.709 175.800 -0.188 0.000 1.095 296 F CA 2.176 60.104 58.000 -0.120 0.000 1.249 296 F CB -1.536 37.539 39.000 0.125 0.000 0.995 296 F HN 0.159 nan 8.300 nan 0.000 0.480 297 E N 1.240 120.627 120.200 -1.355 0.000 2.072 297 E HA -0.232 4.129 4.350 0.017 0.000 0.191 297 E C 2.171 178.452 176.600 -0.531 0.000 0.985 297 E CA 1.497 57.253 56.400 -1.073 0.000 0.801 297 E CB -0.195 28.922 29.700 -0.971 0.000 0.750 297 E HN 0.683 nan 8.360 nan 0.000 0.452 298 K N -0.157 119.985 120.400 -0.430 0.000 2.365 298 K HA -0.006 4.324 4.320 0.017 0.000 0.197 298 K C 1.459 177.836 176.600 -0.373 0.000 1.042 298 K CA 1.481 57.580 56.287 -0.314 0.000 0.987 298 K CB 0.153 32.530 32.500 -0.205 0.000 0.779 298 K HN 0.062 nan 8.250 nan 0.000 0.484 299 T N -3.771 110.445 114.554 -0.564 0.000 3.054 299 T HA 0.305 4.665 4.350 0.017 0.000 0.255 299 T C 1.265 175.648 174.700 -0.527 0.000 1.035 299 T CA 0.038 61.794 62.100 -0.574 0.000 0.941 299 T CB 0.554 68.856 68.868 -0.943 0.000 1.026 299 T HN 0.390 nan 8.240 nan 0.000 0.533 300 G N 1.571 110.102 108.800 -0.448 0.000 2.148 300 G HA2 -0.228 3.742 3.960 0.017 0.000 0.254 300 G HA3 -0.228 3.742 3.960 0.017 0.000 0.254 300 G C -0.001 174.672 174.900 -0.379 0.000 0.981 300 G CA 0.105 44.980 45.100 -0.374 0.000 0.670 300 G HN 0.712 nan 8.290 nan 0.000 0.528 301 H N 0.182 119.085 119.070 -0.278 0.000 2.508 301 H HA 0.480 5.047 4.556 0.018 0.000 0.358 301 H C 0.416 175.799 175.328 0.092 0.000 1.212 301 H CA 0.112 56.087 56.048 -0.122 0.000 1.356 301 H CB 0.904 30.461 29.762 -0.342 0.000 1.525 301 H HN 0.222 nan 8.280 nan 0.000 0.578 302 K N 1.055 121.627 120.400 0.287 0.000 2.138 302 K HA 0.335 4.666 4.320 0.017 0.000 0.263 302 K C -0.834 175.875 176.600 0.181 0.000 0.965 302 K CA -0.765 55.666 56.287 0.240 0.000 0.868 302 K CB 1.460 34.043 32.500 0.139 0.000 1.083 302 K HN 0.113 nan 8.250 nan 0.000 0.443 303 L N 2.558 123.757 121.223 -0.040 0.000 2.333 303 L HA 0.245 4.596 4.340 0.017 0.000 0.280 303 L C -0.944 175.659 176.870 -0.445 0.000 1.004 303 L CA -0.372 54.252 54.840 -0.360 0.000 0.820 303 L CB 1.510 42.967 42.059 -1.002 0.000 1.247 303 L HN 0.465 nan 8.230 nan 0.000 0.416 304 Q N 6.498 125.965 119.800 -0.555 0.000 2.313 304 Q HA 0.316 4.666 4.340 0.017 0.000 0.266 304 Q C -2.272 173.397 176.000 -0.551 0.000 0.989 304 Q CA -1.646 53.789 55.803 -0.613 0.000 0.890 304 Q CB 0.537 28.564 28.738 -1.185 0.000 1.200 304 Q HN 0.468 nan 8.270 nan 0.000 0.396 305 P HA 0.239 nan 4.420 nan 0.000 0.274 305 P C -2.501 174.653 177.300 -0.243 0.000 1.231 305 P CA -1.538 61.290 63.100 -0.453 0.000 0.790 305 P CB 0.032 31.598 31.700 -0.224 0.000 0.951 306 P HA 0.061 nan 4.420 nan 0.000 0.267 306 P C 0.198 177.502 177.300 0.006 0.000 1.200 306 P CA 0.054 63.064 63.100 -0.149 0.000 0.772 306 P CB 0.218 31.672 31.700 -0.409 0.000 0.855 307 K N 2.105 122.472 120.400 -0.057 0.000 1.925 307 K HA 0.127 4.458 4.320 0.017 0.000 0.216 307 K C 0.670 177.255 176.600 -0.024 0.000 1.159 307 K CA 0.643 56.808 56.287 -0.205 0.000 1.219 307 K CB -1.507 30.546 32.500 -0.745 0.000 1.143 307 K HN 0.775 nan 8.250 nan 0.000 0.258 308 G N 1.732 110.611 108.800 0.132 0.000 4.248 308 G HA2 -0.073 3.897 3.960 0.017 0.000 0.218 308 G HA3 -0.073 3.897 3.960 0.017 0.000 0.218 308 G C -0.704 174.332 174.900 0.226 0.000 0.790 308 G CA -0.454 44.756 45.100 0.184 0.000 0.844 308 G HN 0.340 nan 8.290 nan 0.000 0.588 309 Y N 0.375 120.672 120.300 -0.005 0.000 2.943 309 Y HA 0.833 5.394 4.550 0.017 0.000 0.335 309 Y C 0.359 176.251 175.900 -0.014 0.000 1.266 309 Y CA -1.444 56.662 58.100 0.010 0.000 1.123 309 Y CB 0.888 39.363 38.460 0.025 0.000 1.406 309 Y HN -0.133 nan 8.280 nan 0.000 0.707 310 K N 0.404 120.919 120.400 0.191 0.000 2.616 310 K HA 0.157 4.487 4.320 0.017 0.000 0.255 310 K C -1.414 175.234 176.600 0.081 0.000 0.995 310 K CA -0.630 55.706 56.287 0.083 0.000 0.860 310 K CB 1.553 34.087 32.500 0.057 0.000 1.264 310 K HN 0.555 nan 8.250 nan 0.000 0.451 311 E N 2.718 122.921 120.200 0.005 0.000 2.574 311 E HA -0.126 4.234 4.350 0.017 0.000 0.306 311 E C 0.356 176.996 176.600 0.067 0.000 1.166 311 E CA 0.811 57.211 56.400 -0.001 0.000 1.263 311 E CB 0.143 29.772 29.700 -0.119 0.000 1.078 311 E HN 0.679 nan 8.360 nan 0.000 0.481 312 E N 2.550 122.813 120.200 0.106 0.000 3.823 312 E HA -0.038 4.322 4.350 0.017 0.000 0.225 312 E C -0.080 176.595 176.600 0.124 0.000 1.257 312 E CA 0.103 56.561 56.400 0.097 0.000 1.684 312 E CB -0.037 29.702 29.700 0.065 0.000 1.550 312 E HN 0.378 nan 8.360 nan 0.000 0.709 313 E N 1.020 121.296 120.200 0.127 0.000 2.261 313 E HA 0.266 4.627 4.350 0.017 0.000 0.308 313 E C -0.833 175.906 176.600 0.231 0.000 1.400 313 E CA -0.410 56.068 56.400 0.130 0.000 1.542 313 E CB -0.220 29.529 29.700 0.081 0.000 1.369 313 E HN 0.159 nan 8.360 nan 0.000 0.493 314 F N 1.478 121.468 119.950 0.066 0.000 2.588 314 F HA 0.582 5.119 4.527 0.017 0.000 0.310 314 F C -1.382 174.434 175.800 0.028 0.000 1.082 314 F CA -0.478 57.542 58.000 0.034 0.000 0.929 314 F CB 2.199 41.132 39.000 -0.112 0.000 1.254 314 F HN 0.188 nan 8.300 nan 0.000 0.455 315 S N 2.769 117.711 115.700 -1.264 0.000 2.560 315 S HA 0.187 4.668 4.470 0.017 0.000 0.283 315 S C -0.429 173.627 174.600 -0.907 0.000 1.141 315 S CA -1.005 56.745 58.200 -0.750 0.000 0.902 315 S CB 0.203 63.280 63.200 -0.205 0.000 1.104 315 S HN 0.924 nan 8.310 nan 0.000 0.454 316 W N 2.336 123.399 121.300 -0.394 0.000 2.335 316 W HA -0.164 4.505 4.660 0.015 0.000 0.311 316 W C 2.986 179.493 176.519 -0.020 0.000 1.213 316 W CA 2.438 59.730 57.345 -0.089 0.000 1.274 316 W CB -0.428 29.107 29.460 0.125 0.000 1.148 316 W HN 0.982 nan 8.180 nan 0.000 0.498 317 S N 0.144 115.977 115.700 0.223 0.000 2.368 317 S HA -0.353 4.127 4.470 0.017 0.000 0.226 317 S C 1.594 176.251 174.600 0.095 0.000 1.044 317 S CA 1.895 60.181 58.200 0.144 0.000 1.062 317 S CB -0.866 62.390 63.200 0.093 0.000 0.931 317 S HN 0.346 nan 8.310 nan 0.000 0.440 318 Q N -0.474 119.347 119.800 0.036 0.000 2.187 318 Q HA 0.143 4.493 4.340 0.017 0.000 0.199 318 Q C 1.941 177.990 176.000 0.081 0.000 0.957 318 Q CA 1.254 57.080 55.803 0.038 0.000 0.857 318 Q CB -0.511 28.236 28.738 0.015 0.000 0.929 318 Q HN 0.778 nan 8.270 nan 0.000 0.453 319 Y N 0.425 120.671 120.300 -0.091 0.000 2.200 319 Y HA -0.123 4.437 4.550 0.015 0.000 0.290 319 Y C 1.506 177.457 175.900 0.085 0.000 1.137 319 Y CA 1.216 59.301 58.100 -0.025 0.000 1.163 319 Y CB -0.058 38.270 38.460 -0.220 0.000 0.988 319 Y HN 0.039 nan 8.280 nan 0.000 0.518 320 L N -0.143 121.162 121.223 0.137 0.000 2.141 320 L HA -0.190 4.160 4.340 0.017 0.000 0.209 320 L C 2.650 179.530 176.870 0.017 0.000 1.094 320 L CA 1.601 56.505 54.840 0.108 0.000 0.763 320 L CB -0.416 41.792 42.059 0.249 0.000 0.908 320 L HN 0.155 nan 8.230 nan 0.000 0.437 321 R N -0.348 120.170 120.500 0.029 0.000 2.073 321 R HA -0.150 4.200 4.340 0.017 0.000 0.229 321 R C 2.501 178.794 176.300 -0.012 0.000 1.120 321 R CA 1.521 57.631 56.100 0.017 0.000 0.967 321 R CB -0.219 30.099 30.300 0.031 0.000 0.862 321 R HN 0.185 nan 8.270 nan 0.000 0.436 322 S N -0.803 114.881 115.700 -0.027 0.000 2.481 322 S HA -0.067 4.413 4.470 0.017 0.000 0.231 322 S C 1.396 175.945 174.600 -0.086 0.000 0.996 322 S CA 1.347 59.529 58.200 -0.030 0.000 0.942 322 S CB -0.102 63.118 63.200 0.033 0.000 0.768 322 S HN 0.631 nan 8.310 nan 0.000 0.520 323 T N -1.950 112.504 114.554 -0.166 0.000 3.044 323 T HA 0.378 4.738 4.350 0.017 0.000 0.260 323 T C 0.438 175.093 174.700 -0.076 0.000 1.019 323 T CA -0.415 61.585 62.100 -0.167 0.000 0.921 323 T CB -0.374 68.289 68.868 -0.341 0.000 1.053 323 T HN 0.427 nan 8.240 nan 0.000 0.533 324 R N 0.680 121.153 120.500 -0.045 0.000 3.322 324 R HA -0.108 4.243 4.340 0.017 0.000 0.253 324 R C 0.141 176.442 176.300 0.001 0.000 0.987 324 R CA 0.384 56.477 56.100 -0.012 0.000 0.666 324 R CB -2.310 27.985 30.300 -0.009 0.000 1.072 324 R HN 0.730 nan 8.270 nan 0.000 0.447 325 A N 0.258 123.085 122.820 0.013 0.000 2.387 325 A HA 0.719 5.050 4.320 0.017 0.000 0.298 325 A C -0.603 177.023 177.584 0.071 0.000 1.165 325 A CA -0.670 51.393 52.037 0.043 0.000 0.814 325 A CB 1.456 20.492 19.000 0.058 0.000 1.357 325 A HN 0.240 nan 8.150 nan 0.000 0.443 326 Q N -0.512 119.334 119.800 0.076 0.000 2.377 326 Q HA 0.623 4.973 4.340 0.017 0.000 0.271 326 Q C -0.594 175.450 176.000 0.074 0.000 1.077 326 Q CA -0.870 54.974 55.803 0.069 0.000 0.820 326 Q CB 2.380 31.144 28.738 0.044 0.000 1.347 326 Q HN 0.955 nan 8.270 nan 0.000 0.444 327 A N 1.136 123.975 122.820 0.032 0.000 2.331 327 A HA 0.667 4.997 4.320 0.017 0.000 0.283 327 A C -0.162 177.426 177.584 0.006 0.000 1.142 327 A CA -0.308 51.704 52.037 -0.041 0.000 0.812 327 A CB 0.487 19.349 19.000 -0.231 0.000 1.074 327 A HN 0.765 nan 8.150 nan 0.000 0.497 328 A N 4.569 127.436 122.820 0.077 0.000 2.546 328 A HA 0.483 4.813 4.320 0.017 0.000 0.243 328 A C -1.818 175.828 177.584 0.103 0.000 1.063 328 A CA -0.796 51.308 52.037 0.112 0.000 0.757 328 A CB -0.617 18.582 19.000 0.332 0.000 0.991 328 A HN 0.691 nan 8.150 nan 0.000 0.503 329 P HA 0.057 nan 4.420 nan 0.000 0.269 329 P C 0.278 177.617 177.300 0.065 0.000 1.215 329 P CA -0.077 63.034 63.100 0.017 0.000 0.780 329 P CB 0.688 32.414 31.700 0.044 0.000 0.898 330 K N 0.919 121.406 120.400 0.144 0.000 2.063 330 K HA -0.176 4.154 4.320 0.017 0.000 0.208 330 K C 2.018 178.761 176.600 0.238 0.000 1.048 330 K CA 1.561 57.983 56.287 0.225 0.000 0.928 330 K CB -0.556 32.051 32.500 0.179 0.000 0.713 330 K HN 0.683 nan 8.250 nan 0.000 0.442 331 H N 0.661 119.808 119.070 0.129 0.000 2.560 331 H HA -0.046 4.521 4.556 0.018 0.000 0.283 331 H C 1.549 176.891 175.328 0.025 0.000 1.028 331 H CA 0.743 56.843 56.048 0.087 0.000 1.221 331 H CB -0.340 29.442 29.762 0.033 0.000 1.363 331 H HN 0.197 nan 8.280 nan 0.000 0.594 332 L N -0.326 120.608 121.223 -0.481 0.000 2.341 332 L HA 0.115 4.465 4.340 0.017 0.000 0.214 332 L C 0.277 176.906 176.870 -0.401 0.000 1.115 332 L CA -0.016 54.461 54.840 -0.605 0.000 0.820 332 L CB -0.131 41.203 42.059 -1.209 0.000 0.944 332 L HN -0.017 nan 8.230 nan 0.000 0.452 333 F N -0.377 119.535 119.950 -0.064 0.000 2.410 333 F HA 0.091 4.628 4.527 0.017 0.000 0.348 333 F C 1.284 177.104 175.800 0.033 0.000 1.106 333 F CA -0.429 57.581 58.000 0.017 0.000 1.163 333 F CB 0.893 39.900 39.000 0.012 0.000 1.129 333 F HN -0.277 nan 8.300 nan 0.000 0.516 334 V N -0.818 119.194 119.914 0.164 0.000 2.951 334 V HA 0.030 4.160 4.120 0.017 0.000 0.255 334 V C 0.703 176.866 176.094 0.115 0.000 1.088 334 V CA 0.849 63.224 62.300 0.125 0.000 1.109 334 V CB -0.056 31.821 31.823 0.091 0.000 0.724 334 V HN 0.601 nan 8.190 nan 0.000 0.471 335 S N 0.517 116.295 115.700 0.130 0.000 2.532 335 S HA 0.484 4.964 4.470 0.017 0.000 0.318 335 S C 0.281 174.971 174.600 0.150 0.000 1.083 335 S CA -0.493 57.782 58.200 0.124 0.000 1.131 335 S CB 0.836 64.108 63.200 0.119 0.000 0.973 335 S HN 0.653 nan 8.310 nan 0.000 0.468 336 Q N 2.125 121.919 119.800 -0.009 0.000 2.140 336 Q HA 0.296 4.646 4.340 0.017 0.000 0.227 336 Q C 0.042 175.972 176.000 -0.117 0.000 0.798 336 Q CA -0.231 55.531 55.803 -0.069 0.000 0.987 336 Q CB 0.930 29.519 28.738 -0.249 0.000 1.161 336 Q HN 0.690 nan 8.270 nan 0.000 0.480 337 S N 0.411 116.075 115.700 -0.061 0.000 3.697 337 S HA -0.207 4.273 4.470 0.017 0.000 0.388 337 S C 0.020 174.612 174.600 -0.013 0.000 0.941 337 S CA 0.844 59.059 58.200 0.025 0.000 1.247 337 S CB -1.208 62.081 63.200 0.148 0.000 0.904 337 S HN 0.734 nan 8.310 nan 0.000 0.518 338 H N -0.234 118.910 119.070 0.124 0.000 2.927 338 H HA 0.378 4.945 4.556 0.017 0.000 0.255 338 H C 1.141 176.526 175.328 0.095 0.000 0.974 338 H CA 0.244 56.344 56.048 0.087 0.000 1.199 338 H CB 0.195 30.007 29.762 0.084 0.000 1.447 338 H HN 0.399 nan 8.280 nan 0.000 0.467 339 S N 3.739 119.510 115.700 0.119 0.000 2.563 339 S HA 0.008 4.488 4.470 0.017 0.000 0.294 339 S C -2.080 172.594 174.600 0.123 0.000 1.279 339 S CA -1.262 57.009 58.200 0.118 0.000 1.069 339 S CB 0.312 63.565 63.200 0.088 0.000 0.828 339 S HN 0.168 nan 8.310 nan 0.000 0.497 340 P HA 0.251 nan 4.420 nan 0.000 0.271 340 P C -2.553 174.826 177.300 0.131 0.000 1.216 340 P CA -1.345 61.825 63.100 0.118 0.000 0.776 340 P CB -0.075 31.691 31.700 0.110 0.000 0.881 341 P HA 0.222 nan 4.420 nan 0.000 0.274 341 P C -2.354 175.049 177.300 0.172 0.000 1.256 341 P CA -1.721 61.475 63.100 0.160 0.000 0.795 341 P CB -0.918 30.871 31.700 0.147 0.000 1.038 342 P HA 0.163 nan 4.420 nan 0.000 0.271 342 P C -0.203 177.231 177.300 0.225 0.000 1.218 342 P CA 0.057 63.287 63.100 0.217 0.000 0.780 342 P CB 0.562 32.418 31.700 0.261 0.000 0.901 343 L N 2.108 123.474 121.223 0.239 0.000 2.410 343 L HA 0.274 4.625 4.340 0.017 0.000 0.273 343 L C 1.758 178.725 176.870 0.162 0.000 1.144 343 L CA 0.709 55.715 54.840 0.277 0.000 0.863 343 L CB -0.443 41.841 42.059 0.375 0.000 1.140 343 L HN 0.837 nan 8.230 nan 0.000 0.463 344 G N 2.739 111.571 108.800 0.054 0.000 2.179 344 G HA2 -0.301 3.669 3.960 0.017 0.000 0.260 344 G HA3 -0.301 3.669 3.960 0.017 0.000 0.260 344 G C -0.113 174.414 174.900 -0.623 0.000 0.977 344 G CA -0.391 44.442 45.100 -0.445 0.000 0.641 344 G HN 0.402 nan 8.290 nan 0.000 0.533 345 F N 1.542 121.283 119.950 -0.348 0.000 2.426 345 F HA 0.667 5.204 4.527 0.018 0.000 0.348 345 F C 0.488 176.143 175.800 -0.241 0.000 1.124 345 F CA -0.494 57.235 58.000 -0.452 0.000 1.008 345 F CB 1.795 40.325 39.000 -0.784 0.000 1.139 345 F HN 0.074 nan 8.300 nan 0.000 0.452 346 Q N 1.889 121.638 119.800 -0.086 0.000 2.423 346 Q HA 0.497 4.847 4.340 0.017 0.000 0.278 346 Q C -0.987 175.000 176.000 -0.020 0.000 1.097 346 Q CA -1.331 54.460 55.803 -0.020 0.000 0.809 346 Q CB 3.257 31.976 28.738 -0.032 0.000 1.391 346 Q HN 0.313 nan 8.270 nan 0.000 0.428 347 V N 1.357 121.282 119.914 0.017 0.000 2.720 347 V HA 0.059 4.189 4.120 0.017 0.000 0.307 347 V C 1.331 177.422 176.094 -0.005 0.000 1.071 347 V CA 2.259 64.569 62.300 0.017 0.000 1.199 347 V CB 0.227 32.065 31.823 0.025 0.000 0.900 347 V HN 1.164 nan 8.190 nan 0.000 0.494 348 G N 3.606 112.406 108.800 0.001 0.000 2.279 348 G HA2 -0.231 3.740 3.960 0.017 0.000 0.223 348 G HA3 -0.231 3.740 3.960 0.017 0.000 0.223 348 G C 0.200 175.095 174.900 -0.010 0.000 1.015 348 G CA 0.148 45.247 45.100 -0.000 0.000 0.621 348 G HN 0.548 nan 8.290 nan 0.000 0.506 349 M N 0.997 120.570 119.600 -0.044 0.000 2.245 349 M HA 0.425 4.915 4.480 0.017 0.000 0.330 349 M C 0.643 176.929 176.300 -0.024 0.000 1.098 349 M CA 0.577 55.831 55.300 -0.077 0.000 1.172 349 M CB 0.659 33.149 32.600 -0.184 0.000 1.467 349 M HN 0.123 nan 8.290 nan 0.000 0.454 350 K N 2.342 122.735 120.400 -0.011 0.000 2.221 350 K HA 0.891 5.221 4.320 0.017 0.000 0.243 350 K C -0.935 175.658 176.600 -0.011 0.000 0.968 350 K CA -0.782 55.558 56.287 0.089 0.000 0.846 350 K CB 1.987 34.661 32.500 0.289 0.000 1.141 350 K HN 0.659 nan 8.250 nan 0.000 0.434 351 L N -2.732 118.553 121.223 0.103 0.000 2.963 351 L HA 0.532 4.882 4.340 0.017 0.000 0.273 351 L C -1.507 175.505 176.870 0.236 0.000 1.078 351 L CA -1.182 53.705 54.840 0.079 0.000 0.970 351 L CB 1.682 43.878 42.059 0.229 0.000 1.564 351 L HN 0.455 nan 8.230 nan 0.000 0.381 352 E N 0.418 120.737 120.200 0.199 0.000 2.171 352 E HA 0.769 5.129 4.350 0.017 0.000 0.271 352 E C -1.025 175.687 176.600 0.186 0.000 0.916 352 E CA -0.831 55.737 56.400 0.280 0.000 0.774 352 E CB 2.214 32.110 29.700 0.326 0.000 1.128 352 E HN 0.783 nan 8.360 nan 0.000 0.403 353 A N 2.297 125.248 122.820 0.217 0.000 2.515 353 A HA 0.481 4.811 4.320 0.017 0.000 0.298 353 A C -0.751 177.065 177.584 0.387 0.000 1.059 353 A CA -0.694 51.485 52.037 0.236 0.000 0.698 353 A CB 1.304 20.361 19.000 0.096 0.000 1.289 353 A HN 0.386 nan 8.150 nan 0.000 0.404 354 V N 2.099 122.231 119.914 0.364 0.000 2.521 354 V HA 0.077 4.208 4.120 0.017 0.000 0.286 354 V C 0.441 176.731 176.094 0.328 0.000 1.034 354 V CA 0.096 62.571 62.300 0.292 0.000 1.045 354 V CB 1.043 33.040 31.823 0.290 0.000 0.974 354 V HN 0.874 nan 8.190 nan 0.000 0.480 355 D N 4.453 124.869 120.400 0.028 0.000 2.600 355 D HA 0.084 4.734 4.640 0.017 0.000 0.226 355 D C 1.490 177.663 176.300 -0.212 0.000 1.119 355 D CA 0.020 53.808 54.000 -0.352 0.000 1.051 355 D CB 0.059 40.414 40.800 -0.741 0.000 1.106 355 D HN 0.455 nan 8.370 nan 0.000 0.491 356 R N 1.144 121.561 120.500 -0.138 0.000 2.139 356 R HA -0.112 4.239 4.340 0.017 0.000 0.243 356 R C 1.789 177.974 176.300 -0.193 0.000 1.145 356 R CA 1.099 57.016 56.100 -0.306 0.000 0.976 356 R CB 0.013 29.887 30.300 -0.711 0.000 0.866 356 R HN 0.419 nan 8.270 nan 0.000 0.449 357 M N -0.561 118.995 119.600 -0.074 0.000 2.506 357 M HA 0.151 4.641 4.480 0.017 0.000 0.260 357 M C 1.165 177.513 176.300 0.080 0.000 1.104 357 M CA 0.494 55.806 55.300 0.021 0.000 1.112 357 M CB -0.068 32.612 32.600 0.132 0.000 1.401 357 M HN 0.136 nan 8.290 nan 0.000 0.473 358 A N 1.266 124.061 122.820 -0.041 0.000 3.981 358 A HA 0.506 4.836 4.320 0.017 0.000 0.153 358 A C -1.593 175.888 177.584 -0.172 0.000 1.090 358 A CA -0.436 51.528 52.037 -0.123 0.000 0.990 358 A CB -0.889 17.798 19.000 -0.522 0.000 1.553 358 A HN 0.150 nan 8.150 nan 0.000 0.696 359 P HA 0.073 nan 4.420 nan 0.000 0.242 359 P C -0.140 177.072 177.300 -0.148 0.000 1.197 359 P CA 1.184 64.187 63.100 -0.162 0.000 0.765 359 P CB 0.374 31.977 31.700 -0.161 0.000 0.936 360 S N -1.693 113.898 115.700 -0.181 0.000 3.593 360 S HA -0.113 4.367 4.470 0.017 0.000 0.301 360 S C 0.417 174.970 174.600 -0.077 0.000 1.209 360 S CA 0.203 58.330 58.200 -0.121 0.000 0.878 360 S CB -2.196 60.958 63.200 -0.077 0.000 1.000 360 S HN 0.263 nan 8.310 nan 0.000 0.578 361 L N 0.526 121.673 121.223 -0.127 0.000 2.454 361 L HA 0.488 4.838 4.340 0.017 0.000 0.256 361 L C 0.798 177.658 176.870 -0.018 0.000 1.136 361 L CA -0.871 53.928 54.840 -0.067 0.000 0.804 361 L CB 0.503 42.493 42.059 -0.115 0.000 1.181 361 L HN 0.033 nan 8.230 nan 0.000 0.469 362 V N 0.350 120.306 119.914 0.069 0.000 2.461 362 V HA 0.228 4.358 4.120 0.017 0.000 0.275 362 V C -0.039 176.118 176.094 0.105 0.000 1.047 362 V CA -0.364 62.029 62.300 0.156 0.000 0.955 362 V CB 0.953 32.939 31.823 0.272 0.000 0.988 362 V HN 0.788 nan 8.190 nan 0.000 0.471 363 C N 3.663 123.059 119.300 0.159 0.000 2.848 363 C HA 0.612 5.082 4.460 0.017 0.000 0.317 363 C C 0.204 175.291 174.990 0.163 0.000 1.260 363 C CA -1.021 58.059 59.018 0.103 0.000 1.656 363 C CB 1.731 29.515 27.740 0.073 0.000 2.174 363 C HN 0.574 nan 8.230 nan 0.000 0.479 364 V N 2.253 122.162 119.914 -0.009 0.000 2.529 364 V HA 0.478 4.608 4.120 0.017 0.000 0.292 364 V C 0.625 176.798 176.094 0.132 0.000 1.028 364 V CA 0.774 63.066 62.300 -0.013 0.000 1.074 364 V CB 0.216 31.693 31.823 -0.577 0.000 0.958 364 V HN 1.118 nan 8.190 nan 0.000 0.481 365 A N 4.655 127.604 122.820 0.216 0.000 2.530 365 A HA 0.951 5.281 4.320 0.017 0.000 0.288 365 A C -0.505 177.151 177.584 0.121 0.000 1.172 365 A CA -0.585 51.455 52.037 0.005 0.000 0.733 365 A CB 2.136 20.943 19.000 -0.322 0.000 1.320 365 A HN 0.675 nan 8.150 nan 0.000 0.419 366 S N -1.224 114.495 115.700 0.032 0.000 2.627 366 S HA 0.624 5.104 4.470 0.017 0.000 0.283 366 S C -1.079 173.539 174.600 0.031 0.000 1.127 366 S CA -0.515 57.739 58.200 0.090 0.000 0.863 366 S CB 1.790 65.089 63.200 0.164 0.000 1.121 366 S HN 0.776 nan 8.310 nan 0.000 0.479 367 V N 2.551 122.482 119.914 0.029 0.000 2.383 367 V HA 0.348 4.478 4.120 0.017 0.000 0.275 367 V C 1.111 177.217 176.094 0.019 0.000 1.036 367 V CA -0.164 62.149 62.300 0.021 0.000 0.889 367 V CB 0.727 32.548 31.823 -0.003 0.000 0.985 367 V HN 1.167 nan 8.190 nan 0.000 0.459 368 T N -0.755 113.792 114.554 -0.012 0.000 3.044 368 T HA 0.260 4.621 4.350 0.017 0.000 0.260 368 T C 0.090 174.802 174.700 0.020 0.000 1.019 368 T CA -0.092 61.998 62.100 -0.017 0.000 0.921 368 T CB 0.307 69.124 68.868 -0.085 0.000 1.053 368 T HN 0.555 nan 8.240 nan 0.000 0.533 369 D N -0.118 120.298 120.400 0.027 0.000 2.663 369 D HA 0.493 5.143 4.640 0.017 0.000 0.233 369 D C -1.891 174.563 176.300 0.257 0.000 1.240 369 D CA -0.448 53.662 54.000 0.183 0.000 0.774 369 D CB 2.453 43.410 40.800 0.262 0.000 1.443 369 D HN -0.013 nan 8.370 nan 0.000 0.441 370 V N 1.997 122.165 119.914 0.424 0.000 2.567 370 V HA 0.548 4.678 4.120 0.017 0.000 0.298 370 V C -0.626 175.785 176.094 0.529 0.000 1.047 370 V CA -0.648 61.927 62.300 0.457 0.000 0.880 370 V CB 1.853 33.853 31.823 0.296 0.000 1.009 370 V HN 0.445 nan 8.190 nan 0.000 0.429 371 V N 5.168 125.432 119.914 0.584 0.000 2.638 371 V HA 0.509 4.639 4.120 0.017 0.000 0.306 371 V C 0.327 176.595 176.094 0.290 0.000 1.052 371 V CA -0.207 62.355 62.300 0.437 0.000 0.885 371 V CB 1.618 33.669 31.823 0.380 0.000 0.999 371 V HN 1.121 nan 8.190 nan 0.000 0.424 372 D N 4.525 125.065 120.400 0.234 0.000 3.574 372 D HA -0.318 4.332 4.640 0.017 0.000 0.153 372 D C 1.039 177.446 176.300 0.178 0.000 0.965 372 D CA 1.755 55.857 54.000 0.170 0.000 1.047 372 D CB -0.927 39.949 40.800 0.127 0.000 0.492 372 D HN 1.022 nan 8.370 nan 0.000 0.492 373 S N 0.193 115.981 115.700 0.148 0.000 2.622 373 S HA 0.374 4.854 4.470 0.017 0.000 0.236 373 S C 0.744 175.436 174.600 0.153 0.000 0.956 373 S CA -0.381 57.909 58.200 0.151 0.000 0.971 373 S CB 0.123 63.393 63.200 0.117 0.000 0.782 373 S HN 0.496 nan 8.310 nan 0.000 0.468 374 R N 0.192 120.806 120.500 0.190 0.000 2.939 374 R HA 0.795 5.145 4.340 0.017 0.000 0.254 374 R C -1.187 175.329 176.300 0.361 0.000 1.123 374 R CA -0.949 55.236 56.100 0.142 0.000 1.020 374 R CB 1.208 31.582 30.300 0.123 0.000 1.206 374 R HN 0.427 nan 8.270 nan 0.000 0.491 375 F N -1.182 118.897 119.950 0.216 0.000 2.645 375 F HA 0.536 5.074 4.527 0.018 0.000 0.310 375 F C -1.498 174.141 175.800 -0.268 0.000 1.102 375 F CA -1.532 56.507 58.000 0.064 0.000 0.952 375 F CB 0.843 39.799 39.000 -0.073 0.000 1.326 375 F HN 0.194 nan 8.300 nan 0.000 0.456 376 L N 2.881 123.808 121.223 -0.493 0.000 2.264 376 L HA 0.688 5.038 4.340 0.017 0.000 0.289 376 L C -0.995 175.648 176.870 -0.378 0.000 1.044 376 L CA -0.613 53.688 54.840 -0.897 0.000 0.807 376 L CB 1.291 42.614 42.059 -1.227 0.000 1.192 376 L HN 0.595 nan 8.230 nan 0.000 0.425 377 V N 5.809 125.437 119.914 -0.477 0.000 2.432 377 V HA 0.310 4.440 4.120 0.017 0.000 0.275 377 V C -0.080 175.707 176.094 -0.511 0.000 1.043 377 V CA -0.492 61.516 62.300 -0.487 0.000 0.925 377 V CB 0.756 32.079 31.823 -0.833 0.000 0.985 377 V HN 0.777 nan 8.190 nan 0.000 0.466 378 H N 4.813 123.600 119.070 -0.472 0.000 2.538 378 H HA 0.451 5.017 4.556 0.017 0.000 0.353 378 H C -1.557 173.540 175.328 -0.386 0.000 1.109 378 H CA -0.874 54.979 56.048 -0.325 0.000 1.192 378 H CB 1.535 31.231 29.762 -0.109 0.000 1.555 378 H HN 0.483 nan 8.280 nan 0.000 0.518 379 F N 3.140 122.764 119.950 -0.542 0.000 2.375 379 F HA 0.079 4.615 4.527 0.016 0.000 0.362 379 F C 0.376 176.005 175.800 -0.284 0.000 1.129 379 F CA -0.618 57.186 58.000 -0.328 0.000 1.154 379 F CB 0.325 39.135 39.000 -0.317 0.000 1.205 379 F HN 0.506 nan 8.300 nan 0.000 0.513 380 D N 3.002 123.434 120.400 0.052 0.000 2.793 380 D HA -0.143 4.507 4.640 0.017 0.000 0.230 380 D C 0.999 177.411 176.300 0.186 0.000 1.139 380 D CA 1.157 55.260 54.000 0.171 0.000 0.838 380 D CB -0.022 40.913 40.800 0.225 0.000 1.149 380 D HN 0.582 nan 8.370 nan 0.000 0.526 381 N N 0.563 119.358 118.700 0.158 0.000 2.778 381 N HA -0.210 4.540 4.740 0.017 0.000 0.249 381 N C -1.060 174.379 175.510 -0.120 0.000 1.069 381 N CA 0.896 53.956 53.050 0.016 0.000 0.831 381 N CB -0.840 37.584 38.487 -0.105 0.000 1.142 381 N HN 0.498 nan 8.380 nan 0.000 0.573 382 W N 0.288 121.629 121.300 0.068 0.000 2.848 382 W HA 0.524 5.194 4.660 0.017 0.000 0.396 382 W C 0.640 177.285 176.519 0.210 0.000 1.553 382 W CA -0.545 56.856 57.345 0.093 0.000 1.488 382 W CB 0.146 29.622 29.460 0.026 0.000 1.732 382 W HN -0.171 nan 8.180 nan 0.000 0.681 383 D N 1.044 121.770 120.400 0.542 0.000 2.329 383 D HA -0.019 4.631 4.640 0.017 0.000 0.246 383 D C 1.017 177.584 176.300 0.445 0.000 1.111 383 D CA 0.098 54.349 54.000 0.419 0.000 0.941 383 D CB 0.649 41.636 40.800 0.312 0.000 1.169 383 D HN 0.444 nan 8.370 nan 0.000 0.441 384 D N -0.866 119.747 120.400 0.355 0.000 2.371 384 D HA -0.135 4.515 4.640 0.017 0.000 0.221 384 D C 1.112 177.498 176.300 0.144 0.000 0.986 384 D CA 0.592 54.783 54.000 0.318 0.000 0.899 384 D CB -0.262 40.676 40.800 0.230 0.000 0.902 384 D HN 0.378 nan 8.370 nan 0.000 0.530 385 T N -2.552 112.005 114.554 0.005 0.000 3.098 385 T HA -0.132 4.228 4.350 0.017 0.000 0.266 385 T C 1.036 175.555 174.700 -0.302 0.000 1.145 385 T CA 0.473 62.409 62.100 -0.273 0.000 1.092 385 T CB -0.640 67.978 68.868 -0.417 0.000 0.908 385 T HN 0.199 nan 8.240 nan 0.000 0.526 386 Y N 0.790 121.136 120.300 0.076 0.000 2.531 386 Y HA 0.363 4.924 4.550 0.019 0.000 0.249 386 Y C 0.356 176.433 175.900 0.296 0.000 1.168 386 Y CA -1.481 56.670 58.100 0.085 0.000 1.226 386 Y CB 0.163 38.577 38.460 -0.078 0.000 1.177 386 Y HN 0.190 nan 8.280 nan 0.000 0.527 387 D N 0.382 120.984 120.400 0.336 0.000 2.358 387 D HA 0.210 4.861 4.640 0.017 0.000 0.244 387 D C -0.514 175.900 176.300 0.190 0.000 1.163 387 D CA 0.333 54.449 54.000 0.193 0.000 0.945 387 D CB 0.727 41.578 40.800 0.085 0.000 1.152 387 D HN 0.228 nan 8.370 nan 0.000 0.451 388 Y N -3.082 117.198 120.300 -0.034 0.000 2.558 388 Y HA 0.484 5.044 4.550 0.017 0.000 0.333 388 Y C -1.519 174.278 175.900 -0.173 0.000 1.125 388 Y CA -1.657 56.414 58.100 -0.048 0.000 1.039 388 Y CB 0.207 38.664 38.460 -0.005 0.000 1.331 388 Y HN 0.251 nan 8.280 nan 0.000 0.456 389 W N 1.998 123.350 121.300 0.087 0.000 2.202 389 W HA 0.577 5.247 4.660 0.017 0.000 0.332 389 W C 0.129 176.593 176.519 -0.091 0.000 1.263 389 W CA 0.219 57.529 57.345 -0.058 0.000 1.223 389 W CB 1.411 30.835 29.460 -0.059 0.000 1.128 389 W HN 0.894 nan 8.180 nan 0.000 0.573 390 C N 2.919 122.095 119.300 -0.206 0.000 3.340 390 C HA 0.563 5.033 4.460 0.017 0.000 0.333 390 C C -1.182 173.266 174.990 -0.903 0.000 1.464 390 C CA -0.486 58.267 59.018 -0.442 0.000 1.337 390 C CB 1.327 28.781 27.740 -0.478 0.000 1.740 390 C HN 0.764 nan 8.230 nan 0.000 0.450 391 D N 0.748 120.729 120.400 -0.699 0.000 2.579 391 D HA 0.384 5.035 4.640 0.017 0.000 0.257 391 D C -2.510 173.647 176.300 -0.238 0.000 1.176 391 D CA -0.944 52.761 54.000 -0.492 0.000 0.914 391 D CB 1.545 42.241 40.800 -0.174 0.000 1.431 391 D HN 0.176 nan 8.370 nan 0.000 0.454 392 P HA -0.103 nan 4.420 nan 0.000 0.221 392 P C 1.227 178.546 177.300 0.031 0.000 1.145 392 P CA 1.475 64.540 63.100 -0.058 0.000 0.795 392 P CB 0.076 31.808 31.700 0.055 0.000 0.775 393 S N -2.947 112.759 115.700 0.010 0.000 2.575 393 S HA 0.106 4.586 4.470 0.017 0.000 0.215 393 S C 0.971 175.542 174.600 -0.049 0.000 0.966 393 S CA -0.380 57.828 58.200 0.014 0.000 0.911 393 S CB -0.820 62.392 63.200 0.021 0.000 0.780 393 S HN -0.002 nan 8.310 nan 0.000 0.514 394 S N 3.653 119.320 115.700 -0.055 0.000 2.549 394 S HA 0.198 4.678 4.470 0.017 0.000 0.286 394 S C -1.286 173.178 174.600 -0.228 0.000 1.314 394 S CA -1.012 57.128 58.200 -0.100 0.000 1.062 394 S CB 0.793 64.001 63.200 0.014 0.000 0.865 394 S HN 0.328 nan 8.310 nan 0.000 0.498 395 P HA 0.078 nan 4.420 nan 0.000 0.249 395 P C -0.082 176.820 177.300 -0.664 0.000 1.229 395 P CA 0.424 63.132 63.100 -0.652 0.000 0.788 395 P CB -0.078 30.971 31.700 -1.086 0.000 1.072 396 Y N 0.906 121.077 120.300 -0.214 0.000 2.457 396 Y HA 0.262 4.822 4.550 0.018 0.000 0.263 396 Y C 1.552 177.331 175.900 -0.203 0.000 1.164 396 Y CA -0.502 57.506 58.100 -0.154 0.000 1.274 396 Y CB -0.234 38.202 38.460 -0.040 0.000 1.097 396 Y HN -0.028 nan 8.280 nan 0.000 0.523 397 I N -2.771 117.643 120.570 -0.260 0.000 2.646 397 I HA 0.622 4.802 4.170 0.017 0.000 0.299 397 I C -0.692 175.019 176.117 -0.676 0.000 1.036 397 I CA -0.885 60.307 61.300 -0.181 0.000 1.074 397 I CB 2.359 40.522 38.000 0.271 0.000 1.258 397 I HN -0.154 nan 8.210 nan 0.000 0.430 398 H N 1.824 120.743 119.070 -0.252 0.000 2.980 398 H HA 0.490 5.056 4.556 0.017 0.000 0.367 398 H C -2.774 172.014 175.328 -0.900 0.000 1.206 398 H CA -1.758 53.814 56.048 -0.794 0.000 1.126 398 H CB 2.295 31.386 29.762 -1.118 0.000 1.838 398 H HN 0.370 nan 8.280 nan 0.000 0.552 399 P HA -0.003 nan 4.420 nan 0.000 0.272 399 P C 0.042 177.161 177.300 -0.302 0.000 1.230 399 P CA -0.415 62.247 63.100 -0.731 0.000 0.788 399 P CB 0.698 32.071 31.700 -0.545 0.000 0.949 400 V N 1.959 121.644 119.914 -0.382 0.000 2.694 400 V HA 0.212 4.342 4.120 0.017 0.000 0.306 400 V C 1.667 177.549 176.094 -0.354 0.000 1.054 400 V CA 2.307 64.204 62.300 -0.671 0.000 1.161 400 V CB -0.468 30.684 31.823 -1.120 0.000 0.916 400 V HN 1.042 nan 8.190 nan 0.000 0.490 401 G N 4.085 112.797 108.800 -0.147 0.000 2.194 401 G HA2 -0.328 3.643 3.960 0.017 0.000 0.236 401 G HA3 -0.328 3.643 3.960 0.017 0.000 0.236 401 G C 0.565 175.543 174.900 0.131 0.000 0.987 401 G CA 0.651 45.791 45.100 0.066 0.000 0.635 401 G HN 0.896 nan 8.290 nan 0.000 0.520 402 W N 0.748 122.015 121.300 -0.054 0.000 2.333 402 W HA -0.097 4.574 4.660 0.018 0.000 0.316 402 W C 2.605 179.089 176.519 -0.058 0.000 1.215 402 W CA 2.785 60.076 57.345 -0.091 0.000 1.278 402 W CB -0.693 28.678 29.460 -0.147 0.000 1.154 402 W HN 0.356 nan 8.180 nan 0.000 0.486 403 C N -0.069 119.387 119.300 0.259 0.000 2.398 403 C HA -0.281 4.189 4.460 0.017 0.000 0.276 403 C C 2.730 177.656 174.990 -0.107 0.000 1.222 403 C CA 1.794 60.836 59.018 0.040 0.000 1.746 403 C CB -1.511 26.362 27.740 0.221 0.000 2.039 403 C HN 0.567 nan 8.230 nan 0.000 0.470 404 Q N 0.659 120.461 119.800 0.004 0.000 2.050 404 Q HA -0.217 4.133 4.340 0.017 0.000 0.202 404 Q C 2.180 178.116 176.000 -0.108 0.000 0.980 404 Q CA 1.660 57.453 55.803 -0.017 0.000 0.840 404 Q CB -0.082 28.692 28.738 0.060 0.000 0.898 404 Q HN 0.630 nan 8.270 nan 0.000 0.424 405 K N -0.389 119.917 120.400 -0.158 0.000 2.148 405 K HA -0.121 4.209 4.320 0.017 0.000 0.204 405 K C 2.017 178.431 176.600 -0.310 0.000 1.050 405 K CA 1.043 57.209 56.287 -0.202 0.000 0.942 405 K CB 0.128 32.511 32.500 -0.194 0.000 0.724 405 K HN 0.248 nan 8.250 nan 0.000 0.446 406 Q N -0.624 118.868 119.800 -0.513 0.000 2.425 406 Q HA 0.043 4.393 4.340 0.017 0.000 0.204 406 Q C 0.855 176.644 176.000 -0.352 0.000 0.933 406 Q CA 0.771 56.228 55.803 -0.577 0.000 0.939 406 Q CB 0.950 29.011 28.738 -1.129 0.000 1.044 406 Q HN 0.520 nan 8.270 nan 0.000 0.513 407 G N 1.710 110.359 108.800 -0.253 0.000 2.182 407 G HA2 -0.271 3.699 3.960 0.017 0.000 0.248 407 G HA3 -0.271 3.699 3.960 0.017 0.000 0.248 407 G C -0.179 174.644 174.900 -0.129 0.000 1.042 407 G CA 0.292 45.301 45.100 -0.151 0.000 0.775 407 G HN 0.217 nan 8.290 nan 0.000 0.501 408 K N 0.606 120.919 120.400 -0.145 0.000 2.208 408 K HA 0.578 4.908 4.320 0.017 0.000 0.247 408 K C -2.127 174.466 176.600 -0.012 0.000 0.953 408 K CA -1.921 54.322 56.287 -0.073 0.000 0.837 408 K CB 2.269 34.729 32.500 -0.066 0.000 1.131 408 K HN 0.094 nan 8.250 nan 0.000 0.431 409 P HA 0.128 nan 4.420 nan 0.000 0.274 409 P C -1.252 176.069 177.300 0.035 0.000 1.231 409 P CA -0.511 62.597 63.100 0.013 0.000 0.790 409 P CB 0.748 32.448 31.700 -0.000 0.000 0.951 410 L N 1.645 122.878 121.223 0.017 0.000 2.381 410 L HA 0.427 4.777 4.340 0.017 0.000 0.274 410 L C -0.468 176.335 176.870 -0.110 0.000 0.988 410 L CA -0.109 54.730 54.840 -0.003 0.000 0.824 410 L CB 1.846 43.925 42.059 0.032 0.000 1.263 410 L HN 0.246 nan 8.230 nan 0.000 0.410 411 T N 7.265 121.744 114.554 -0.124 0.000 2.749 411 T HA 0.415 4.775 4.350 0.017 0.000 0.295 411 T C -2.466 172.052 174.700 -0.304 0.000 0.936 411 T CA -0.725 61.280 62.100 -0.158 0.000 1.060 411 T CB 0.692 69.481 68.868 -0.131 0.000 0.904 411 T HN 0.500 nan 8.240 nan 0.000 0.500 412 P HA 0.360 nan 4.420 nan 0.000 0.279 412 P C -2.814 174.278 177.300 -0.346 0.000 1.276 412 P CA -2.099 60.507 63.100 -0.823 0.000 0.801 412 P CB -0.266 30.927 31.700 -0.845 0.000 1.127 413 P HA 0.014 nan 4.420 nan 0.000 0.266 413 P C 0.123 177.298 177.300 -0.207 0.000 1.193 413 P CA 0.420 63.428 63.100 -0.153 0.000 0.770 413 P CB 0.106 31.688 31.700 -0.197 0.000 0.836 414 Q N 2.348 121.727 119.800 -0.702 0.000 2.286 414 Q HA -0.092 4.259 4.340 0.017 0.000 0.290 414 Q C 0.127 175.870 176.000 -0.429 0.000 1.049 414 Q CA 0.602 55.806 55.803 -0.998 0.000 0.923 414 Q CB -0.109 27.505 28.738 -1.874 0.000 1.183 414 Q HN 0.485 nan 8.270 nan 0.000 0.383 415 D N 1.653 121.889 120.400 -0.274 0.000 3.077 415 D HA -0.277 4.373 4.640 0.017 0.000 0.217 415 D C -0.712 175.555 176.300 -0.055 0.000 1.162 415 D CA 0.878 54.793 54.000 -0.141 0.000 0.943 415 D CB -1.347 39.362 40.800 -0.152 0.000 1.122 415 D HN 0.581 nan 8.370 nan 0.000 0.413 416 Y N 1.160 121.378 120.300 -0.136 0.000 2.610 416 Y HA 0.237 4.797 4.550 0.017 0.000 0.332 416 Y C -1.840 174.038 175.900 -0.036 0.000 1.201 416 Y CA -1.036 57.021 58.100 -0.071 0.000 1.465 416 Y CB 0.534 38.943 38.460 -0.085 0.000 1.283 416 Y HN -0.174 nan 8.280 nan 0.000 0.563 417 P HA -0.009 nan 4.420 nan 0.000 0.263 417 P C -0.812 176.372 177.300 -0.193 0.000 1.195 417 P CA 0.685 63.578 63.100 -0.346 0.000 0.762 417 P CB 0.266 31.720 31.700 -0.411 0.000 0.799 418 D N 4.073 124.435 120.400 -0.062 0.000 3.082 418 D HA -0.148 4.503 4.640 0.017 0.000 0.234 418 D C -1.558 174.805 176.300 0.105 0.000 1.159 418 D CA 0.084 54.090 54.000 0.010 0.000 0.875 418 D CB -0.654 40.145 40.800 -0.002 0.000 0.946 418 D HN 0.214 nan 8.370 nan 0.000 0.411 419 P HA -0.178 nan 4.420 nan 0.000 0.215 419 P C 1.082 178.460 177.300 0.130 0.000 1.163 419 P CA 1.478 64.666 63.100 0.147 0.000 0.894 419 P CB 0.093 31.834 31.700 0.068 0.000 0.791 420 D N -1.139 119.310 120.400 0.081 0.000 2.315 420 D HA -0.136 4.514 4.640 0.017 0.000 0.211 420 D C 0.381 176.731 176.300 0.083 0.000 0.977 420 D CA 1.163 55.203 54.000 0.066 0.000 0.894 420 D CB -0.795 40.029 40.800 0.041 0.000 0.910 420 D HN 0.365 nan 8.370 nan 0.000 0.490 421 N N -0.494 118.272 118.700 0.110 0.000 2.535 421 N HA 0.130 4.880 4.740 0.017 0.000 0.294 421 N C -0.187 175.398 175.510 0.126 0.000 1.408 421 N CA -0.386 52.722 53.050 0.096 0.000 0.927 421 N CB 0.343 38.867 38.487 0.061 0.000 1.276 421 N HN 0.017 nan 8.380 nan 0.000 0.505 425 E N 1.373 121.688 120.200 0.193 0.000 2.085 425 E HA -0.238 4.122 4.350 0.017 0.000 0.194 425 E C 1.615 178.262 176.600 0.079 0.000 0.994 425 E CA 1.797 58.266 56.400 0.115 0.000 0.801 425 E CB -0.200 29.540 29.700 0.066 0.000 0.743 425 E HN 0.067 nan 8.360 nan 0.000 0.453 426 K N 0.349 120.763 120.400 0.024 0.000 2.026 426 K HA -0.177 4.153 4.320 0.017 0.000 0.208 426 K C 2.139 178.797 176.600 0.097 0.000 1.048 426 K CA 1.090 57.396 56.287 0.032 0.000 0.929 426 K CB -0.821 31.677 32.500 -0.005 0.000 0.713 426 K HN 0.067 nan 8.250 nan 0.000 0.439 427 Y N 1.078 121.309 120.300 -0.115 0.000 2.165 427 Y HA -0.144 4.416 4.550 0.017 0.000 0.286 427 Y C 1.662 177.632 175.900 0.116 0.000 1.155 427 Y CA 1.795 59.880 58.100 -0.025 0.000 1.164 427 Y CB -0.295 38.046 38.460 -0.198 0.000 0.978 427 Y HN 0.051 nan 8.280 nan 0.000 0.513 428 L N -0.300 121.022 121.223 0.166 0.000 2.141 428 L HA -0.191 4.159 4.340 0.017 0.000 0.209 428 L C 2.499 179.372 176.870 0.006 0.000 1.094 428 L CA 1.759 56.640 54.840 0.069 0.000 0.763 428 L CB -0.533 41.607 42.059 0.135 0.000 0.908 428 L HN 0.249 nan 8.230 nan 0.000 0.437 429 E N 0.293 120.512 120.200 0.031 0.000 2.107 429 E HA -0.216 4.144 4.350 0.017 0.000 0.191 429 E C 2.009 178.612 176.600 0.006 0.000 0.982 429 E CA 0.863 57.274 56.400 0.018 0.000 0.809 429 E CB 0.188 29.906 29.700 0.030 0.000 0.756 429 E HN 0.449 nan 8.360 nan 0.000 0.459 430 E N -0.526 119.683 120.200 0.015 0.000 2.038 430 E HA -0.178 4.182 4.350 0.017 0.000 0.195 430 E C 2.040 178.620 176.600 -0.033 0.000 1.000 430 E CA 2.044 58.456 56.400 0.020 0.000 0.803 430 E CB 0.034 29.795 29.700 0.102 0.000 0.750 430 E HN 0.351 nan 8.360 nan 0.000 0.448 431 T N -3.567 110.912 114.554 -0.126 0.000 3.081 431 T HA 0.179 4.539 4.350 0.017 0.000 0.255 431 T C 1.540 176.193 174.700 -0.078 0.000 1.113 431 T CA 0.476 62.493 62.100 -0.138 0.000 1.082 431 T CB 0.471 69.161 68.868 -0.297 0.000 0.939 431 T HN 0.309 nan 8.240 nan 0.000 0.506 432 G N 1.421 110.187 108.800 -0.057 0.000 2.168 432 G HA2 -0.065 3.905 3.960 0.017 0.000 0.257 432 G HA3 -0.065 3.905 3.960 0.017 0.000 0.257 432 G C 0.240 175.120 174.900 -0.033 0.000 0.997 432 G CA 0.062 45.143 45.100 -0.032 0.000 0.708 432 G HN 1.195 nan 8.290 nan 0.000 0.520 433 A N -0.179 122.613 122.820 -0.046 0.000 2.293 433 A HA 0.859 5.189 4.320 0.017 0.000 0.302 433 A C 0.746 178.316 177.584 -0.025 0.000 1.119 433 A CA 0.725 52.742 52.037 -0.033 0.000 0.823 433 A CB 0.878 19.859 19.000 -0.032 0.000 1.097 433 A HN 1.864 nan 8.150 nan 0.000 0.491 434 S N 0.627 116.304 115.700 -0.038 0.000 2.654 434 S HA 0.744 5.225 4.470 0.017 0.000 0.283 434 S C 0.127 174.674 174.600 -0.088 0.000 1.180 434 S CA -0.110 58.057 58.200 -0.056 0.000 1.021 434 S CB 1.435 64.597 63.200 -0.063 0.000 1.018 434 S HN 1.701 nan 8.310 nan 0.000 0.532 435 A N 1.745 124.490 122.820 -0.125 0.000 2.316 435 A HA 0.590 4.921 4.320 0.017 0.000 0.284 435 A C 0.106 177.559 177.584 -0.218 0.000 1.115 435 A CA -0.777 51.144 52.037 -0.194 0.000 0.812 435 A CB 0.145 18.993 19.000 -0.253 0.000 1.064 435 A HN 0.924 nan 8.150 nan 0.000 0.489 436 V N 4.484 124.244 119.914 -0.256 0.000 2.599 436 V HA 0.118 4.248 4.120 0.017 0.000 0.300 436 V C -1.597 174.288 176.094 -0.349 0.000 1.034 436 V CA -0.589 61.435 62.300 -0.458 0.000 1.115 436 V CB 0.374 31.800 31.823 -0.662 0.000 0.934 436 V HN 0.850 nan 8.190 nan 0.000 0.485 437 P HA 0.080 nan 4.420 nan 0.000 0.268 437 P C 0.873 177.956 177.300 -0.361 0.000 1.205 437 P CA 0.012 62.864 63.100 -0.413 0.000 0.771 437 P CB 0.715 32.101 31.700 -0.524 0.000 0.858 438 T N 1.791 116.290 114.554 -0.090 0.000 2.737 438 T HA -0.140 4.220 4.350 0.017 0.000 0.269 438 T C 1.486 176.269 174.700 0.138 0.000 1.040 438 T CA 1.547 63.693 62.100 0.077 0.000 1.142 438 T CB -0.551 68.355 68.868 0.063 0.000 0.861 438 T HN 0.649 nan 8.240 nan 0.000 0.456 439 W N 1.690 123.050 121.300 0.100 0.000 2.468 439 W HA 0.180 4.850 4.660 0.017 0.000 0.262 439 W C 1.957 178.524 176.519 0.080 0.000 1.241 439 W CA 0.467 57.862 57.345 0.083 0.000 1.232 439 W CB -0.823 28.659 29.460 0.037 0.000 1.124 439 W HN 0.253 nan 8.180 nan 0.000 0.597 440 A N 0.853 123.283 122.820 -0.649 0.000 2.066 440 A HA 0.037 4.367 4.320 0.017 0.000 0.218 440 A C 0.409 177.879 177.584 -0.191 0.000 1.157 440 A CA 0.246 51.862 52.037 -0.702 0.000 0.670 440 A CB -1.106 17.049 19.000 -1.407 0.000 0.804 440 A HN 0.156 nan 8.150 nan 0.000 0.453 441 F N 0.918 120.854 119.950 -0.022 0.000 2.438 441 F HA 0.297 4.834 4.527 0.017 0.000 0.360 441 F C 0.651 176.518 175.800 0.112 0.000 1.118 441 F CA 0.269 58.330 58.000 0.101 0.000 1.164 441 F CB 0.774 39.800 39.000 0.043 0.000 1.131 441 F HN -0.028 nan 8.300 nan 0.000 0.527 442 K N 3.474 124.017 120.400 0.238 0.000 2.762 442 K HA 0.243 4.573 4.320 0.017 0.000 0.180 442 K C -0.631 176.049 176.600 0.133 0.000 1.067 442 K CA -0.538 55.858 56.287 0.183 0.000 0.973 442 K CB 1.624 34.224 32.500 0.166 0.000 1.290 442 K HN 0.417 nan 8.250 nan 0.000 0.604 443 V N 3.162 123.152 119.914 0.127 0.000 2.720 443 V HA -0.082 4.048 4.120 0.017 0.000 0.307 443 V C 0.696 176.823 176.094 0.056 0.000 1.071 443 V CA 0.234 62.566 62.300 0.054 0.000 1.199 443 V CB -0.026 31.822 31.823 0.042 0.000 0.900 443 V HN 0.637 nan 8.190 nan 0.000 0.494 444 R N 7.965 128.474 120.500 0.014 0.000 2.679 444 R HA 0.452 4.802 4.340 0.017 0.000 0.269 444 R C -2.410 173.972 176.300 0.137 0.000 1.076 444 R CA -1.302 54.836 56.100 0.063 0.000 1.160 444 R CB -0.045 30.282 30.300 0.044 0.000 1.054 444 R HN 0.559 nan 8.270 nan 0.000 0.507 445 P HA 0.237 nan 4.420 nan 0.000 0.276 445 P C -2.520 174.867 177.300 0.145 0.000 1.244 445 P CA -1.605 61.568 63.100 0.122 0.000 0.801 445 P CB 0.034 31.777 31.700 0.072 0.000 1.006 446 P HA 0.015 nan 4.420 nan 0.000 0.269 446 P C 0.345 177.595 177.300 -0.085 0.000 1.209 446 P CA 0.318 63.308 63.100 -0.184 0.000 0.776 446 P CB 0.027 31.539 31.700 -0.313 0.000 0.876 447 H N -0.698 118.392 119.070 0.034 0.000 2.639 447 H HA 0.244 4.811 4.556 0.018 0.000 0.373 447 H C -0.304 175.039 175.328 0.024 0.000 1.372 447 H CA -0.319 55.774 56.048 0.074 0.000 1.448 447 H CB 0.313 30.204 29.762 0.216 0.000 1.544 447 H HN 0.200 nan 8.280 nan 0.000 0.615 448 S N 0.996 116.806 115.700 0.184 0.000 2.651 448 S HA 0.169 4.649 4.470 0.017 0.000 0.246 448 S C -0.510 174.116 174.600 0.042 0.000 1.039 448 S CA -0.572 57.658 58.200 0.049 0.000 1.013 448 S CB -0.480 62.681 63.200 -0.065 0.000 0.861 448 S HN 0.349 nan 8.310 nan 0.000 0.485 449 F N 2.071 122.181 119.950 0.266 0.000 2.471 449 F HA 0.380 4.918 4.527 0.018 0.000 0.353 449 F C 0.394 176.247 175.800 0.088 0.000 1.113 449 F CA -0.240 57.783 58.000 0.039 0.000 1.262 449 F CB 0.487 39.367 39.000 -0.200 0.000 1.146 449 F HN 0.027 nan 8.300 nan 0.000 0.578 450 L N 3.581 124.922 121.223 0.197 0.000 2.333 450 L HA 0.578 4.928 4.340 0.017 0.000 0.269 450 L C -0.507 176.431 176.870 0.113 0.000 1.010 450 L CA -1.617 53.300 54.840 0.129 0.000 0.818 450 L CB 1.671 43.772 42.059 0.070 0.000 1.306 450 L HN 0.372 nan 8.230 nan 0.000 0.430 451 V N -0.637 119.324 119.914 0.078 0.000 2.872 451 V HA 0.174 4.304 4.120 0.017 0.000 0.307 451 V C 0.555 176.682 176.094 0.056 0.000 1.072 451 V CA 0.420 62.749 62.300 0.048 0.000 1.148 451 V CB 0.403 32.241 31.823 0.026 0.000 0.954 451 V HN 1.082 nan 8.190 nan 0.000 0.490 452 N N 0.172 118.908 118.700 0.060 0.000 2.941 452 N HA -0.181 4.569 4.740 0.017 0.000 0.201 452 N C 0.123 175.700 175.510 0.112 0.000 0.944 452 N CA 1.022 54.122 53.050 0.082 0.000 1.027 452 N CB -0.930 37.596 38.487 0.064 0.000 0.992 452 N HN 0.766 nan 8.380 nan 0.000 0.585 453 M N 1.705 121.375 119.600 0.116 0.000 2.249 453 M HA 0.114 4.604 4.480 0.017 0.000 0.340 453 M C 0.291 176.701 176.300 0.184 0.000 1.166 453 M CA 1.007 56.392 55.300 0.141 0.000 1.115 453 M CB 0.471 33.166 32.600 0.157 0.000 1.606 453 M HN 0.001 nan 8.290 nan 0.000 0.448 454 K N 3.764 124.291 120.400 0.212 0.000 2.118 454 K HA 0.824 5.154 4.320 0.017 0.000 0.254 454 K C -0.633 176.098 176.600 0.218 0.000 0.961 454 K CA -0.650 55.822 56.287 0.309 0.000 0.876 454 K CB 1.596 34.431 32.500 0.558 0.000 1.077 454 K HN 0.632 nan 8.250 nan 0.000 0.440 455 L N -2.313 119.102 121.223 0.319 0.000 2.741 455 L HA 0.565 4.915 4.340 0.017 0.000 0.256 455 L C -1.379 175.728 176.870 0.395 0.000 1.084 455 L CA -1.187 53.804 54.840 0.251 0.000 1.021 455 L CB 1.484 43.742 42.059 0.332 0.000 1.588 455 L HN 0.442 nan 8.230 nan 0.000 0.368 456 E N 0.062 120.435 120.200 0.288 0.000 2.238 456 E HA 0.794 5.154 4.350 0.017 0.000 0.267 456 E C -1.258 175.445 176.600 0.172 0.000 0.887 456 E CA -0.955 55.622 56.400 0.295 0.000 0.769 456 E CB 2.447 32.343 29.700 0.327 0.000 1.187 456 E HN 0.814 nan 8.360 nan 0.000 0.416 457 A N 1.842 124.780 122.820 0.196 0.000 2.520 457 A HA 0.466 4.797 4.320 0.017 0.000 0.298 457 A C -0.778 176.921 177.584 0.192 0.000 1.051 457 A CA -0.681 51.455 52.037 0.164 0.000 0.690 457 A CB 1.263 20.358 19.000 0.159 0.000 1.281 457 A HN 0.361 nan 8.150 nan 0.000 0.402 458 V N 2.640 122.602 119.914 0.079 0.000 2.585 458 V HA 0.046 4.176 4.120 0.017 0.000 0.296 458 V C 0.621 176.719 176.094 0.006 0.000 1.035 458 V CA 0.020 62.307 62.300 -0.022 0.000 1.084 458 V CB 0.925 32.717 31.823 -0.051 0.000 0.953 458 V HN 0.888 nan 8.190 nan 0.000 0.483 459 D N 4.688 124.960 120.400 -0.214 0.000 2.371 459 D HA 0.060 4.710 4.640 0.017 0.000 0.256 459 D C 1.172 177.303 176.300 -0.282 0.000 1.193 459 D CA -0.199 53.574 54.000 -0.378 0.000 0.881 459 D CB 0.700 41.102 40.800 -0.664 0.000 1.143 459 D HN 0.448 nan 8.370 nan 0.000 0.473 460 R N 3.036 123.358 120.500 -0.297 0.000 2.237 460 R HA -0.056 4.294 4.340 0.017 0.000 0.219 460 R C 1.819 177.967 176.300 -0.252 0.000 1.080 460 R CA 0.705 56.601 56.100 -0.340 0.000 0.995 460 R CB 0.314 30.264 30.300 -0.584 0.000 0.875 460 R HN 0.455 nan 8.270 nan 0.000 0.462 461 R N -0.213 120.121 120.500 -0.277 0.000 2.112 461 R HA 0.030 4.380 4.340 0.017 0.000 0.216 461 R C 0.677 176.867 176.300 -0.183 0.000 1.080 461 R CA 0.574 56.544 56.100 -0.218 0.000 0.996 461 R CB 0.037 30.174 30.300 -0.271 0.000 0.902 461 R HN -0.038 nan 8.270 nan 0.000 0.449 462 N N 0.496 119.052 118.700 -0.239 0.000 2.716 462 N HA 0.181 4.931 4.740 0.017 0.000 0.253 462 N C -2.401 172.967 175.510 -0.236 0.000 1.170 462 N CA -2.331 50.607 53.050 -0.186 0.000 0.807 462 N CB 1.484 39.852 38.487 -0.198 0.000 1.183 462 N HN -0.228 nan 8.380 nan 0.000 0.524 463 P HA -0.103 nan 4.420 nan 0.000 0.223 463 P C 0.764 177.635 177.300 -0.715 0.000 1.140 463 P CA 0.915 63.846 63.100 -0.282 0.000 0.783 463 P CB 0.324 32.012 31.700 -0.020 0.000 0.759 464 A N -1.898 120.519 122.820 -0.672 0.000 2.066 464 A HA 0.006 4.336 4.320 0.017 0.000 0.218 464 A C 0.827 178.092 177.584 -0.532 0.000 1.157 464 A CA 0.883 52.354 52.037 -0.944 0.000 0.670 464 A CB -0.700 18.115 19.000 -0.308 0.000 0.804 464 A HN 0.085 nan 8.150 nan 0.000 0.453 465 L N -0.323 120.686 121.223 -0.357 0.000 2.343 465 L HA 0.536 4.887 4.340 0.017 0.000 0.275 465 L C -0.279 176.450 176.870 -0.235 0.000 1.056 465 L CA -0.133 54.564 54.840 -0.238 0.000 0.804 465 L CB 1.403 43.291 42.059 -0.285 0.000 1.203 465 L HN 0.166 nan 8.230 nan 0.000 0.440 466 I N 2.622 123.104 120.570 -0.146 0.000 2.466 466 I HA 0.495 4.675 4.170 0.017 0.000 0.289 466 I C -0.255 175.773 176.117 -0.148 0.000 1.026 466 I CA -0.637 60.582 61.300 -0.135 0.000 1.078 466 I CB 1.582 39.514 38.000 -0.113 0.000 1.249 466 I HN 0.559 nan 8.210 nan 0.000 0.429 467 R N 3.975 124.371 120.500 -0.173 0.000 2.873 467 R HA 0.663 5.013 4.340 0.017 0.000 0.264 467 R C -1.006 175.296 176.300 0.004 0.000 1.026 467 R CA -1.066 54.911 56.100 -0.205 0.000 1.002 467 R CB 2.154 32.147 30.300 -0.511 0.000 1.174 467 R HN 0.238 nan 8.270 nan 0.000 0.488 468 V N 1.624 121.457 119.914 -0.134 0.000 2.585 468 V HA 0.337 4.467 4.120 0.017 0.000 0.296 468 V C 0.218 176.415 176.094 0.172 0.000 1.035 468 V CA 0.424 62.683 62.300 -0.068 0.000 1.084 468 V CB 0.838 32.332 31.823 -0.548 0.000 0.953 468 V HN 0.914 nan 8.190 nan 0.000 0.483 469 A N 4.491 127.491 122.820 0.299 0.000 2.532 469 A HA 0.928 5.259 4.320 0.017 0.000 0.290 469 A C -0.530 177.184 177.584 0.217 0.000 1.143 469 A CA -0.589 51.560 52.037 0.188 0.000 0.728 469 A CB 2.114 21.143 19.000 0.049 0.000 1.317 469 A HN 0.690 nan 8.150 nan 0.000 0.414 470 S N -0.840 114.923 115.700 0.105 0.000 2.570 470 S HA 0.557 5.037 4.470 0.017 0.000 0.286 470 S C -0.861 173.740 174.600 0.000 0.000 1.099 470 S CA -0.538 57.745 58.200 0.138 0.000 0.913 470 S CB 1.774 65.110 63.200 0.227 0.000 1.085 470 S HN 0.750 nan 8.310 nan 0.000 0.480 471 V N 2.807 122.721 119.914 -0.001 0.000 2.405 471 V HA 0.160 4.290 4.120 0.017 0.000 0.264 471 V C 1.273 177.318 176.094 -0.082 0.000 1.048 471 V CA 0.139 62.380 62.300 -0.099 0.000 0.966 471 V CB 0.628 32.431 31.823 -0.034 0.000 1.015 471 V HN 0.990 nan 8.190 nan 0.000 0.477 472 E N 3.630 123.727 120.200 -0.171 0.000 2.122 472 E HA 0.004 4.364 4.350 0.017 0.000 0.190 472 E C 0.519 177.014 176.600 -0.177 0.000 0.977 472 E CA 0.927 57.236 56.400 -0.151 0.000 0.820 472 E CB 0.341 29.934 29.700 -0.179 0.000 0.770 472 E HN 0.788 nan 8.360 nan 0.000 0.462 473 D N -1.400 118.840 120.400 -0.268 0.000 2.643 473 D HA 0.358 5.008 4.640 0.017 0.000 0.283 473 D C -1.527 174.746 176.300 -0.045 0.000 1.242 473 D CA -0.224 53.689 54.000 -0.145 0.000 0.863 473 D CB 1.968 42.662 40.800 -0.176 0.000 1.382 473 D HN -0.047 nan 8.370 nan 0.000 0.444 474 V N -2.017 118.034 119.914 0.228 0.000 3.147 474 V HA 0.850 4.981 4.120 0.017 0.000 0.306 474 V C -0.654 175.666 176.094 0.377 0.000 1.209 474 V CA -0.649 61.869 62.300 0.363 0.000 1.023 474 V CB 2.018 34.020 31.823 0.299 0.000 1.059 474 V HN 0.608 nan 8.190 nan 0.000 0.435 475 E N 0.337 120.733 120.200 0.325 0.000 2.440 475 E HA 0.399 4.759 4.350 0.017 0.000 0.263 475 E C -0.391 176.164 176.600 -0.075 0.000 0.938 475 E CA -0.672 55.770 56.400 0.069 0.000 0.831 475 E CB 1.843 31.518 29.700 -0.042 0.000 1.456 475 E HN 0.777 nan 8.360 nan 0.000 0.427 476 D N 0.175 120.437 120.400 -0.230 0.000 2.117 476 D HA -0.135 4.515 4.640 0.017 0.000 0.197 476 D C 0.961 176.867 176.300 -0.656 0.000 0.987 476 D CA 1.539 55.223 54.000 -0.527 0.000 0.829 476 D CB 0.112 40.526 40.800 -0.643 0.000 0.961 476 D HN 0.354 nan 8.370 nan 0.000 0.460 477 H N -0.993 118.093 119.070 0.027 0.000 3.058 477 H HA 0.349 4.915 4.556 0.017 0.000 0.266 477 H C 0.346 175.838 175.328 0.274 0.000 1.135 477 H CA -0.058 56.086 56.048 0.160 0.000 1.174 477 H CB 1.496 31.247 29.762 -0.018 0.000 1.581 477 H HN -0.004 nan 8.280 nan 0.000 0.553 478 R N 0.925 121.658 120.500 0.389 0.000 2.867 478 R HA 0.623 4.973 4.340 0.017 0.000 0.268 478 R C -0.483 176.024 176.300 0.346 0.000 1.014 478 R CA -0.871 55.413 56.100 0.307 0.000 0.946 478 R CB 2.954 33.438 30.300 0.307 0.000 1.208 478 R HN 0.037 nan 8.270 nan 0.000 0.477 479 I N -2.312 118.311 120.570 0.088 0.000 2.828 479 I HA 0.552 4.732 4.170 0.017 0.000 0.302 479 I C -0.990 174.911 176.117 -0.360 0.000 1.101 479 I CA -1.070 60.150 61.300 -0.134 0.000 1.031 479 I CB 2.434 40.106 38.000 -0.547 0.000 1.231 479 I HN 0.324 nan 8.210 nan 0.000 0.427 480 K N 4.839 124.785 120.400 -0.756 0.000 2.263 480 K HA 0.505 4.835 4.320 0.017 0.000 0.272 480 K C -0.972 175.148 176.600 -0.801 0.000 1.033 480 K CA -0.708 54.897 56.287 -1.138 0.000 0.884 480 K CB 1.049 32.543 32.500 -1.677 0.000 1.107 480 K HN 0.529 nan 8.250 nan 0.000 0.460 481 I N 4.418 124.393 120.570 -0.992 0.000 2.395 481 I HA 0.112 4.292 4.170 0.017 0.000 0.289 481 I C 0.200 175.864 176.117 -0.754 0.000 1.023 481 I CA -0.168 60.552 61.300 -0.967 0.000 1.350 481 I CB 0.981 38.067 38.000 -1.522 0.000 1.409 481 I HN 0.693 nan 8.210 nan 0.000 0.507 482 H N 6.907 125.644 119.070 -0.555 0.000 2.609 482 H HA 0.329 4.897 4.556 0.019 0.000 0.344 482 H C -1.542 173.624 175.328 -0.270 0.000 1.040 482 H CA -0.648 55.193 56.048 -0.345 0.000 1.216 482 H CB 1.391 31.069 29.762 -0.139 0.000 1.529 482 H HN 0.220 nan 8.280 nan 0.000 0.519 483 F N 3.501 123.096 119.950 -0.592 0.000 2.404 483 F HA 0.089 4.632 4.527 0.026 0.000 0.359 483 F C 0.425 175.911 175.800 -0.524 0.000 1.134 483 F CA -0.520 57.219 58.000 -0.434 0.000 1.160 483 F CB 0.198 38.955 39.000 -0.405 0.000 1.186 483 F HN 0.527 nan 8.300 nan 0.000 0.526 484 D N 2.181 122.521 120.400 -0.099 0.000 2.586 484 D HA 0.292 4.942 4.640 0.017 0.000 0.234 484 D C 1.264 177.641 176.300 0.128 0.000 1.132 484 D CA 1.808 55.840 54.000 0.054 0.000 0.860 484 D CB 0.496 41.402 40.800 0.178 0.000 1.159 484 D HN 0.834 nan 8.370 nan 0.000 0.490 485 G N 0.787 109.664 108.800 0.129 0.000 2.225 485 G HA2 -0.275 3.695 3.960 0.017 0.000 0.254 485 G HA3 -0.275 3.695 3.960 0.017 0.000 0.254 485 G C -0.029 174.828 174.900 -0.072 0.000 0.988 485 G CA -0.092 45.016 45.100 0.014 0.000 0.625 485 G HN 0.437 nan 8.290 nan 0.000 0.527 486 W N 0.672 121.962 121.300 -0.017 0.000 2.481 486 W HA 0.752 5.416 4.660 0.006 0.000 0.369 486 W C 0.947 177.566 176.519 0.166 0.000 1.235 486 W CA -0.165 57.225 57.345 0.074 0.000 1.344 486 W CB 0.867 30.374 29.460 0.078 0.000 1.360 486 W HN 0.248 nan 8.180 nan 0.000 0.658 487 S N 0.449 116.485 115.700 0.559 0.000 2.568 487 S HA -0.044 4.437 4.470 0.017 0.000 0.282 487 S C 1.028 175.812 174.600 0.306 0.000 1.338 487 S CA -0.164 58.236 58.200 0.333 0.000 1.045 487 S CB 0.287 63.606 63.200 0.199 0.000 0.873 487 S HN 0.508 nan 8.310 nan 0.000 0.516 488 H N 3.304 122.516 119.070 0.237 0.000 2.546 488 H HA 0.019 4.586 4.556 0.019 0.000 0.277 488 H C 2.022 177.402 175.328 0.087 0.000 1.004 488 H CA 1.024 57.177 56.048 0.174 0.000 1.231 488 H CB -0.455 29.310 29.762 0.005 0.000 1.382 488 H HN 0.809 nan 8.280 nan 0.000 0.580 489 G N -0.663 108.185 108.800 0.081 0.000 2.559 489 G HA2 -0.212 3.759 3.960 0.017 0.000 0.216 489 G HA3 -0.212 3.759 3.960 0.017 0.000 0.216 489 G C 0.797 175.614 174.900 -0.138 0.000 1.126 489 G CA 0.157 45.205 45.100 -0.086 0.000 0.778 489 G HN 0.352 nan 8.290 nan 0.000 0.543 490 Y N 0.969 121.373 120.300 0.174 0.000 2.466 490 Y HA 0.203 4.767 4.550 0.023 0.000 0.272 490 Y C 0.441 176.455 175.900 0.191 0.000 1.169 490 Y CA -1.323 56.873 58.100 0.160 0.000 1.285 490 Y CB 0.099 38.661 38.460 0.170 0.000 1.078 490 Y HN 0.041 nan 8.280 nan 0.000 0.523 491 D N 1.118 121.665 120.400 0.245 0.000 2.423 491 D HA 0.213 4.864 4.640 0.017 0.000 0.238 491 D C -0.366 175.996 176.300 0.102 0.000 1.142 491 D CA 0.655 54.701 54.000 0.076 0.000 0.884 491 D CB 0.438 41.246 40.800 0.013 0.000 1.199 491 D HN 0.119 nan 8.370 nan 0.000 0.438 492 F N -1.714 118.080 119.950 -0.259 0.000 2.641 492 F HA 0.553 5.094 4.527 0.022 0.000 0.308 492 F C -1.471 174.155 175.800 -0.289 0.000 1.105 492 F CA -1.671 56.207 58.000 -0.204 0.000 0.964 492 F CB 0.475 39.401 39.000 -0.123 0.000 1.294 492 F HN 0.164 nan 8.300 nan 0.000 0.442 493 W N 3.828 125.113 121.300 -0.025 0.000 2.261 493 W HA 0.698 5.369 4.660 0.017 0.000 0.323 493 W C -0.402 176.087 176.519 -0.050 0.000 1.243 493 W CA -0.423 56.860 57.345 -0.104 0.000 1.210 493 W CB 1.330 30.770 29.460 -0.032 0.000 1.149 493 W HN 0.686 nan 8.180 nan 0.000 0.562 494 I N 2.308 122.947 120.570 0.114 0.000 2.775 494 I HA 0.133 4.313 4.170 0.017 0.000 0.295 494 I C -0.732 175.412 176.117 0.045 0.000 1.287 494 I CA -0.816 60.509 61.300 0.042 0.000 1.029 494 I CB 1.465 39.411 38.000 -0.091 0.000 1.282 494 I HN 0.241 nan 8.210 nan 0.000 0.426 495 D N 5.126 125.590 120.400 0.106 0.000 2.399 495 D HA 0.130 4.780 4.640 0.017 0.000 0.241 495 D C 0.804 177.121 176.300 0.029 0.000 1.133 495 D CA 0.367 54.447 54.000 0.133 0.000 0.890 495 D CB 1.842 42.760 40.800 0.197 0.000 1.201 495 D HN 0.682 nan 8.370 nan 0.000 0.432 496 A N 2.353 125.174 122.820 0.002 0.000 2.070 496 A HA -0.186 4.144 4.320 0.017 0.000 0.220 496 A C 1.269 178.844 177.584 -0.016 0.000 1.159 496 A CA 1.316 53.278 52.037 -0.126 0.000 0.656 496 A CB -0.076 18.913 19.000 -0.017 0.000 0.800 496 A HN 0.592 nan 8.150 nan 0.000 0.453 497 D N -1.889 118.546 120.400 0.059 0.000 2.368 497 D HA 0.046 4.696 4.640 0.017 0.000 0.218 497 D C 0.331 176.656 176.300 0.042 0.000 1.112 497 D CA -0.469 53.568 54.000 0.063 0.000 0.834 497 D CB -1.139 39.699 40.800 0.063 0.000 0.953 497 D HN 0.551 nan 8.370 nan 0.000 0.505 498 H N 1.197 120.247 119.070 -0.034 0.000 2.964 498 H HA 0.118 4.684 4.556 0.016 0.000 0.328 498 H C -1.525 173.749 175.328 -0.090 0.000 1.030 498 H CA -0.866 55.155 56.048 -0.046 0.000 1.445 498 H CB 1.370 31.103 29.762 -0.048 0.000 1.449 498 H HN -0.193 nan 8.280 nan 0.000 0.581 499 P HA -0.114 nan 4.420 nan 0.000 0.223 499 P C 0.091 177.311 177.300 -0.134 0.000 1.144 499 P CA 1.106 64.122 63.100 -0.141 0.000 0.783 499 P CB 0.326 31.937 31.700 -0.147 0.000 0.771 500 D N -0.626 119.848 120.400 0.123 0.000 2.358 500 D HA 0.135 4.786 4.640 0.017 0.000 0.224 500 D C 0.765 176.875 176.300 -0.315 0.000 1.123 500 D CA 0.112 54.086 54.000 -0.045 0.000 0.833 500 D CB -0.007 40.884 40.800 0.151 0.000 0.946 500 D HN 0.318 nan 8.370 nan 0.000 0.505 501 I N -2.377 117.894 120.570 -0.499 0.000 2.603 501 I HA 0.513 4.693 4.170 0.017 0.000 0.300 501 I C -0.446 175.238 176.117 -0.721 0.000 1.017 501 I CA -0.693 60.377 61.300 -0.383 0.000 1.098 501 I CB 2.261 40.176 38.000 -0.142 0.000 1.279 501 I HN -0.234 nan 8.210 nan 0.000 0.437 502 H N 2.652 121.611 119.070 -0.184 0.000 3.016 502 H HA 0.496 5.061 4.556 0.015 0.000 0.362 502 H C -2.806 172.140 175.328 -0.636 0.000 1.233 502 H CA -1.489 54.206 56.048 -0.590 0.000 1.124 502 H CB 2.397 31.564 29.762 -0.992 0.000 1.850 502 H HN 0.447 nan 8.280 nan 0.000 0.549 503 P HA 0.166 nan 4.420 nan 0.000 0.274 503 P C -0.310 176.848 177.300 -0.237 0.000 1.237 503 P CA -0.418 62.270 63.100 -0.686 0.000 0.793 503 P CB 0.704 31.949 31.700 -0.758 0.000 0.977 504 A N 0.952 123.582 122.820 -0.317 0.000 2.531 504 A HA 0.389 4.719 4.320 0.017 0.000 0.236 504 A C 1.484 178.898 177.584 -0.283 0.000 1.062 504 A CA 1.004 52.691 52.037 -0.583 0.000 0.760 504 A CB -1.564 16.543 19.000 -1.489 0.000 0.995 504 A HN 0.891 nan 8.150 nan 0.000 0.501 505 G N 0.703 109.498 108.800 -0.008 0.000 2.234 505 G HA2 -0.330 3.640 3.960 0.017 0.000 0.235 505 G HA3 -0.330 3.640 3.960 0.017 0.000 0.235 505 G C 0.897 175.883 174.900 0.144 0.000 0.997 505 G CA 0.931 46.096 45.100 0.110 0.000 0.623 505 G HN 1.219 nan 8.290 nan 0.000 0.514 506 W N 0.836 122.107 121.300 -0.048 0.000 2.335 506 W HA -0.081 4.586 4.660 0.012 0.000 0.311 506 W C 2.627 179.100 176.519 -0.076 0.000 1.213 506 W CA 2.732 60.008 57.345 -0.114 0.000 1.274 506 W CB -0.613 28.734 29.460 -0.189 0.000 1.148 506 W HN 0.358 nan 8.180 nan 0.000 0.498 507 C N -0.905 118.548 119.300 0.255 0.000 2.432 507 C HA -0.185 4.285 4.460 0.017 0.000 0.277 507 C C 3.109 178.113 174.990 0.023 0.000 1.249 507 C CA 1.726 60.811 59.018 0.113 0.000 1.725 507 C CB -1.500 26.383 27.740 0.238 0.000 2.028 507 C HN 0.492 nan 8.230 nan 0.000 0.477 508 S N 0.314 116.075 115.700 0.102 0.000 2.359 508 S HA -0.191 4.289 4.470 0.017 0.000 0.224 508 S C 1.840 176.427 174.600 -0.020 0.000 1.035 508 S CA 1.615 59.859 58.200 0.073 0.000 1.018 508 S CB -0.233 63.052 63.200 0.142 0.000 0.876 508 S HN 0.664 nan 8.310 nan 0.000 0.448 509 K N 0.124 120.480 120.400 -0.074 0.000 2.288 509 K HA -0.019 4.312 4.320 0.017 0.000 0.201 509 K C 2.022 178.481 176.600 -0.235 0.000 1.048 509 K CA 1.536 57.741 56.287 -0.137 0.000 0.956 509 K CB -0.211 32.203 32.500 -0.144 0.000 0.746 509 K HN 0.655 nan 8.250 nan 0.000 0.461 510 T N -3.345 110.990 114.554 -0.364 0.000 3.060 510 T HA 0.195 4.555 4.350 0.017 0.000 0.249 510 T C 1.218 175.794 174.700 -0.206 0.000 1.079 510 T CA 0.266 62.116 62.100 -0.416 0.000 1.013 510 T CB 0.625 68.990 68.868 -0.837 0.000 0.975 510 T HN 0.262 nan 8.240 nan 0.000 0.518 511 G N 1.033 109.758 108.800 -0.126 0.000 2.165 511 G HA2 -0.221 3.749 3.960 0.017 0.000 0.226 511 G HA3 -0.221 3.749 3.960 0.017 0.000 0.226 511 G C -0.230 174.667 174.900 -0.006 0.000 1.035 511 G CA 0.097 45.168 45.100 -0.048 0.000 0.744 511 G HN 0.962 nan 8.290 nan 0.000 0.501 512 H N 0.368 119.380 119.070 -0.098 0.000 2.469 512 H HA 0.610 5.175 4.556 0.016 0.000 0.342 512 H C -2.351 172.963 175.328 -0.023 0.000 1.115 512 H CA -1.976 54.041 56.048 -0.052 0.000 1.204 512 H CB 1.989 31.719 29.762 -0.052 0.000 1.492 512 H HN 0.116 nan 8.280 nan 0.000 0.499 513 P HA 0.006 nan 4.420 nan 0.000 0.269 513 P C -1.361 176.041 177.300 0.170 0.000 1.209 513 P CA -0.330 62.798 63.100 0.047 0.000 0.776 513 P CB 0.619 32.274 31.700 -0.075 0.000 0.876 514 L N 3.022 124.277 121.223 0.053 0.000 2.333 514 L HA 0.338 4.688 4.340 0.017 0.000 0.280 514 L C -0.706 176.052 176.870 -0.186 0.000 1.004 514 L CA -0.455 54.370 54.840 -0.024 0.000 0.820 514 L CB 1.379 43.436 42.059 -0.004 0.000 1.247 514 L HN 0.183 nan 8.230 nan 0.000 0.416 515 Q N 6.795 126.456 119.800 -0.232 0.000 2.295 515 Q HA 0.400 4.751 4.340 0.017 0.000 0.259 515 Q C -2.308 173.386 176.000 -0.510 0.000 0.976 515 Q CA -1.851 53.773 55.803 -0.298 0.000 0.923 515 Q CB 0.872 29.469 28.738 -0.235 0.000 1.185 515 Q HN 0.485 nan 8.270 nan 0.000 0.410 516 P HA 0.261 nan 4.420 nan 0.000 0.277 516 P C -2.475 174.443 177.300 -0.637 0.000 1.271 516 P CA -1.677 60.746 63.100 -1.129 0.000 0.795 516 P CB -0.290 30.653 31.700 -1.262 0.000 1.101 517 P HA 0.022 nan 4.420 nan 0.000 0.264 517 P C -0.040 177.132 177.300 -0.213 0.000 1.183 517 P CA 0.112 63.052 63.100 -0.267 0.000 0.763 517 P CB 0.019 31.611 31.700 -0.181 0.000 0.807 518 L N 3.768 124.851 121.223 -0.233 0.000 2.559 518 L HA 0.355 4.705 4.340 0.017 0.000 0.274 518 L C 0.751 177.462 176.870 -0.264 0.000 1.205 518 L CA 1.419 56.019 54.840 -0.399 0.000 0.907 518 L CB -0.713 40.772 42.059 -0.957 0.000 1.153 518 L HN 0.549 nan 8.230 nan 0.000 0.490 519 G N 0.000 108.680 108.800 -0.200 0.000 5.446 519 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 519 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 519 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925