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 1y19_1_H DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGFQCQIQFG PHNEQKHKAG DATA SEQUENCE FLDLKDFLPK EYVKQKGERK IFQAHKNCGQ MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.301 177.300 0.002 0.000 1.155 209 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 209 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 210 V N 1.513 121.430 119.914 0.005 0.000 2.427 210 V HA -0.183 3.938 4.120 0.002 0.000 0.248 210 V C 2.632 178.734 176.094 0.013 0.000 1.051 210 V CA 2.361 64.666 62.300 0.009 0.000 1.048 210 V CB -0.663 31.164 31.823 0.007 0.000 0.666 210 V HN 0.268 nan 8.190 nan 0.000 0.456 211 Q N -0.567 119.241 119.800 0.012 0.000 2.170 211 Q HA -0.198 4.143 4.340 0.002 0.000 0.203 211 Q C 2.255 178.270 176.000 0.025 0.000 0.976 211 Q CA 1.450 57.263 55.803 0.016 0.000 0.858 211 Q CB -0.293 28.453 28.738 0.013 0.000 0.907 211 Q HN 0.518 nan 8.270 nan 0.000 0.433 212 L N 1.174 122.410 121.223 0.021 0.000 2.083 212 L HA -0.168 4.173 4.340 0.002 0.000 0.209 212 L C 1.786 178.691 176.870 0.058 0.000 1.083 212 L CA 1.829 56.686 54.840 0.027 0.000 0.752 212 L CB -0.471 41.588 42.059 0.001 0.000 0.899 212 L HN 0.132 nan 8.230 nan 0.000 0.433 213 N N -1.019 117.712 118.700 0.051 0.000 2.270 213 N HA -0.135 4.607 4.740 0.002 0.000 0.181 213 N C 1.765 177.330 175.510 0.091 0.000 1.016 213 N CA 1.254 54.359 53.050 0.093 0.000 0.870 213 N CB -0.163 38.358 38.487 0.056 0.000 0.979 213 N HN 0.426 nan 8.380 nan 0.000 0.431 214 L N -0.137 121.115 121.223 0.048 0.000 2.093 214 L HA -0.071 4.270 4.340 0.002 0.000 0.208 214 L C 2.057 178.943 176.870 0.026 0.000 1.085 214 L CA 0.682 55.535 54.840 0.023 0.000 0.755 214 L CB -0.355 41.713 42.059 0.015 0.000 0.904 214 L HN 0.244 nan 8.230 nan 0.000 0.435 215 L N -1.580 119.677 121.223 0.056 0.000 2.093 215 L HA -0.241 4.101 4.340 0.002 0.000 0.208 215 L C 2.645 179.570 176.870 0.092 0.000 1.085 215 L CA 1.114 55.998 54.840 0.073 0.000 0.755 215 L CB -0.613 41.494 42.059 0.080 0.000 0.904 215 L HN 0.229 nan 8.230 nan 0.000 0.435 216 Y N 0.700 120.980 120.300 -0.033 0.000 2.089 216 Y HA -0.237 4.315 4.550 0.002 0.000 0.282 216 Y C 2.421 178.234 175.900 -0.144 0.000 1.139 216 Y CA 1.666 59.705 58.100 -0.101 0.000 1.123 216 Y CB -0.725 37.646 38.460 -0.148 0.000 0.980 216 Y HN -0.173 nan 8.280 nan 0.000 0.493 217 V N 0.836 120.518 119.914 -0.387 0.000 2.324 217 V HA -0.353 3.768 4.120 0.002 0.000 0.250 217 V C 2.419 178.326 176.094 -0.312 0.000 1.060 217 V CA 2.355 64.379 62.300 -0.460 0.000 1.042 217 V CB -0.934 30.765 31.823 -0.206 0.000 0.650 217 V HN 0.434 nan 8.190 nan 0.000 0.450 218 Q N 0.286 119.990 119.800 -0.160 0.000 2.079 218 Q HA -0.088 4.253 4.340 0.002 0.000 0.200 218 Q C 2.147 178.110 176.000 -0.060 0.000 0.974 218 Q CA 2.135 57.885 55.803 -0.087 0.000 0.840 218 Q CB -0.588 28.135 28.738 -0.025 0.000 0.898 218 Q HN 0.595 nan 8.270 nan 0.000 0.430 219 A N 0.459 123.269 122.820 -0.016 0.000 1.898 219 A HA -0.156 4.165 4.320 0.002 0.000 0.216 219 A C 2.158 179.769 177.584 0.045 0.000 1.181 219 A CA 1.480 53.580 52.037 0.106 0.000 0.620 219 A CB -0.610 18.542 19.000 0.253 0.000 0.819 219 A HN 0.392 nan 8.150 nan 0.000 0.442 220 R N -0.258 120.130 120.500 -0.186 0.000 2.073 220 R HA -0.172 4.170 4.340 0.002 0.000 0.234 220 R C 1.417 177.602 176.300 -0.192 0.000 1.134 220 R CA 1.981 57.910 56.100 -0.285 0.000 0.952 220 R CB -0.410 29.369 30.300 -0.869 0.000 0.850 220 R HN 0.417 nan 8.270 nan 0.000 0.433 221 D N 0.661 120.930 120.400 -0.218 0.000 2.117 221 D HA -0.140 4.501 4.640 0.002 0.000 0.197 221 D C 1.442 177.685 176.300 -0.095 0.000 0.987 221 D CA 1.284 55.192 54.000 -0.153 0.000 0.829 221 D CB -0.391 40.320 40.800 -0.148 0.000 0.961 221 D HN 0.256 nan 8.370 nan 0.000 0.460 222 D N -0.268 120.094 120.400 -0.063 0.000 2.218 222 D HA -0.064 4.578 4.640 0.002 0.000 0.204 222 D C 2.075 178.372 176.300 -0.005 0.000 0.976 222 D CA 0.443 54.432 54.000 -0.019 0.000 0.853 222 D CB -0.022 40.791 40.800 0.022 0.000 0.939 222 D HN 0.312 nan 8.370 nan 0.000 0.481 223 I N -0.152 120.387 120.570 -0.052 0.000 2.585 223 I HA -0.096 4.076 4.170 0.002 0.000 0.254 223 I C 2.169 178.241 176.117 -0.075 0.000 1.129 223 I CA 0.332 61.563 61.300 -0.115 0.000 1.455 223 I CB 0.087 37.925 38.000 -0.271 0.000 1.111 223 I HN -0.061 nan 8.210 nan 0.000 0.433 224 L N 1.113 122.296 121.223 -0.067 0.000 2.156 224 L HA -0.147 4.194 4.340 0.002 0.000 0.208 224 L C 1.941 178.771 176.870 -0.066 0.000 1.095 224 L CA 1.593 56.398 54.840 -0.057 0.000 0.770 224 L CB -0.658 41.351 42.059 -0.083 0.000 0.914 224 L HN 0.500 nan 8.230 nan 0.000 0.439 225 N N -0.944 117.713 118.700 -0.071 0.000 2.336 225 N HA 0.039 4.780 4.740 0.002 0.000 0.189 225 N C 1.293 176.759 175.510 -0.073 0.000 1.113 225 N CA 0.606 53.614 53.050 -0.070 0.000 0.858 225 N CB 0.612 39.058 38.487 -0.067 0.000 0.970 225 N HN 0.216 nan 8.380 nan 0.000 0.471 226 G N 0.226 108.980 108.800 -0.076 0.000 2.176 226 G HA2 -0.339 3.622 3.960 0.002 0.000 0.253 226 G HA3 -0.339 3.622 3.960 0.002 0.000 0.253 226 G C 0.950 175.816 174.900 -0.056 0.000 0.979 226 G CA 0.385 45.433 45.100 -0.088 0.000 0.641 226 G HN 0.367 nan 8.290 nan 0.000 0.530 227 S N -0.760 114.921 115.700 -0.032 0.000 2.383 227 S HA -0.053 4.418 4.470 0.002 0.000 0.229 227 S C 0.985 175.622 174.600 0.063 0.000 1.030 227 S CA 1.381 59.574 58.200 -0.012 0.000 1.002 227 S CB -0.129 63.054 63.200 -0.028 0.000 0.829 227 S HN 0.834 nan 8.310 nan 0.000 0.467 228 H N 1.814 120.852 119.070 -0.054 0.000 2.683 228 H HA 0.319 4.876 4.556 0.002 0.000 0.270 228 H C -3.130 172.169 175.328 -0.047 0.000 1.201 228 H CA -2.811 53.225 56.048 -0.021 0.000 1.277 228 H CB 0.556 30.307 29.762 -0.019 0.000 1.400 228 H HN 0.062 nan 8.280 nan 0.000 0.504 229 P HA -0.065 nan 4.420 nan 0.000 0.267 229 P C -0.794 176.495 177.300 -0.017 0.000 1.209 229 P CA 0.074 63.113 63.100 -0.101 0.000 0.763 229 P CB 0.901 32.377 31.700 -0.373 0.000 0.816 230 V N 0.503 120.420 119.914 0.005 0.000 3.102 230 V HA 0.765 4.886 4.120 0.002 0.000 0.312 230 V C 0.048 176.284 176.094 0.236 0.000 1.135 230 V CA -1.090 61.265 62.300 0.092 0.000 1.022 230 V CB 1.773 33.646 31.823 0.083 0.000 1.056 230 V HN 0.513 nan 8.190 nan 0.000 0.436 231 S N 1.467 117.282 115.700 0.190 0.000 2.608 231 S HA 0.324 4.795 4.470 0.002 0.000 0.261 231 S C 0.742 175.417 174.600 0.125 0.000 1.314 231 S CA 0.242 58.557 58.200 0.191 0.000 0.992 231 S CB 0.504 63.755 63.200 0.085 0.000 0.935 231 S HN 1.127 nan 8.310 nan 0.000 0.564 232 F N 1.448 121.187 119.950 -0.352 0.000 2.126 232 F HA -0.101 4.427 4.527 0.003 0.000 0.299 232 F C 1.874 177.471 175.800 -0.339 0.000 1.096 232 F CA 2.019 59.547 58.000 -0.786 0.000 1.255 232 F CB -0.797 37.749 39.000 -0.756 0.000 0.997 232 F HN 0.679 nan 8.300 nan 0.000 0.479 233 D N 0.295 120.537 120.400 -0.263 0.000 2.104 233 D HA -0.181 4.461 4.640 0.002 0.000 0.194 233 D C 2.219 178.344 176.300 -0.293 0.000 0.994 233 D CA 1.211 55.022 54.000 -0.315 0.000 0.830 233 D CB -0.227 40.475 40.800 -0.163 0.000 0.959 233 D HN 0.270 nan 8.370 nan 0.000 0.452 234 K N 0.872 121.164 120.400 -0.179 0.000 2.097 234 K HA -0.017 4.305 4.320 0.002 0.000 0.205 234 K C 2.125 178.657 176.600 -0.112 0.000 1.050 234 K CA 0.690 56.857 56.287 -0.199 0.000 0.938 234 K CB -0.367 32.096 32.500 -0.062 0.000 0.718 234 K HN 0.040 nan 8.250 nan 0.000 0.442 235 A N 0.955 123.809 122.820 0.057 0.000 1.908 235 A HA -0.207 4.114 4.320 0.002 0.000 0.218 235 A C 2.615 180.243 177.584 0.073 0.000 1.181 235 A CA 1.798 53.967 52.037 0.221 0.000 0.627 235 A CB -0.964 18.248 19.000 0.353 0.000 0.818 235 A HN 0.382 nan 8.150 nan 0.000 0.445 236 C N -0.916 118.267 119.300 -0.196 0.000 2.457 236 C HA -0.024 4.437 4.460 0.002 0.000 0.278 236 C C 2.607 177.455 174.990 -0.236 0.000 1.309 236 C CA 0.911 59.779 59.018 -0.251 0.000 1.735 236 C CB -1.208 26.254 27.740 -0.464 0.000 1.992 236 C HN 0.678 nan 8.230 nan 0.000 0.493 237 E N 0.248 120.250 120.200 -0.329 0.000 2.051 237 E HA -0.186 4.165 4.350 0.002 0.000 0.192 237 E C 1.812 178.120 176.600 -0.487 0.000 0.991 237 E CA 1.401 57.503 56.400 -0.496 0.000 0.799 237 E CB -0.276 29.095 29.700 -0.547 0.000 0.748 237 E HN 0.701 nan 8.360 nan 0.000 0.449 238 F N 0.873 120.776 119.950 -0.079 0.000 2.134 238 F HA -0.201 4.327 4.527 0.002 0.000 0.299 238 F C 2.523 178.509 175.800 0.309 0.000 1.097 238 F CA 0.676 58.765 58.000 0.149 0.000 1.264 238 F CB -0.225 38.762 39.000 -0.022 0.000 1.001 238 F HN 0.047 nan 8.300 nan 0.000 0.479 239 A N 0.384 123.404 122.820 0.333 0.000 1.978 239 A HA -0.100 4.221 4.320 0.002 0.000 0.220 239 A C 2.462 180.138 177.584 0.154 0.000 1.170 239 A CA 1.742 53.967 52.037 0.312 0.000 0.636 239 A CB -1.562 17.547 19.000 0.182 0.000 0.810 239 A HN 0.421 nan 8.150 nan 0.000 0.448 240 G N -0.823 107.948 108.800 -0.048 0.000 2.433 240 G HA2 -0.178 3.784 3.960 0.002 0.000 0.216 240 G HA3 -0.178 3.784 3.960 0.002 0.000 0.216 240 G C 1.415 176.282 174.900 -0.054 0.000 1.186 240 G CA 1.076 46.086 45.100 -0.151 0.000 0.779 240 G HN 0.514 nan 8.290 nan 0.000 0.543 241 F N 0.535 120.591 119.950 0.178 0.000 2.171 241 F HA -0.073 4.455 4.527 0.002 0.000 0.300 241 F C 2.975 178.872 175.800 0.162 0.000 1.090 241 F CA 1.363 59.487 58.000 0.207 0.000 1.293 241 F CB -0.218 39.014 39.000 0.385 0.000 1.013 241 F HN 0.135 nan 8.300 nan 0.000 0.486 242 Q N -0.130 119.940 119.800 0.450 0.000 2.096 242 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 242 Q C 2.366 178.429 176.000 0.104 0.000 0.982 242 Q CA 2.013 57.994 55.803 0.297 0.000 0.850 242 Q CB -0.358 28.620 28.738 0.400 0.000 0.901 242 Q HN 0.481 nan 8.270 nan 0.000 0.422 243 C N 0.104 119.402 119.300 -0.003 0.000 2.432 243 C HA -0.143 4.318 4.460 0.002 0.000 0.277 243 C C 2.682 177.422 174.990 -0.415 0.000 1.249 243 C CA 1.094 59.886 59.018 -0.376 0.000 1.725 243 C CB -0.872 26.459 27.740 -0.682 0.000 2.028 243 C HN 0.612 nan 8.230 nan 0.000 0.477 244 Q N 0.948 120.604 119.800 -0.240 0.000 2.061 244 Q HA -0.142 4.200 4.340 0.002 0.000 0.204 244 Q C 1.817 177.852 176.000 0.058 0.000 0.984 244 Q CA 1.930 57.784 55.803 0.085 0.000 0.846 244 Q CB -0.407 28.466 28.738 0.225 0.000 0.902 244 Q HN 0.685 nan 8.270 nan 0.000 0.421 245 I N -0.150 120.413 120.570 -0.012 0.000 2.179 245 I HA -0.303 3.868 4.170 0.002 0.000 0.242 245 I C 2.285 178.352 176.117 -0.083 0.000 1.088 245 I CA 1.561 62.818 61.300 -0.072 0.000 1.357 245 I CB -0.339 37.554 38.000 -0.179 0.000 1.051 245 I HN 0.328 nan 8.210 nan 0.000 0.409 246 Q N -0.391 119.288 119.800 -0.202 0.000 2.269 246 Q HA 0.011 4.353 4.340 0.002 0.000 0.201 246 Q C 1.611 177.546 176.000 -0.109 0.000 0.946 246 Q CA 1.172 56.803 55.803 -0.287 0.000 0.877 246 Q CB 0.229 28.615 28.738 -0.587 0.000 0.963 246 Q HN 0.543 nan 8.270 nan 0.000 0.472 247 F N -0.819 119.222 119.950 0.151 0.000 2.752 247 F HA 0.348 4.877 4.527 0.002 0.000 0.310 247 F C 1.186 177.124 175.800 0.230 0.000 1.097 247 F CA -0.143 57.977 58.000 0.201 0.000 1.238 247 F CB 1.083 40.170 39.000 0.145 0.000 1.061 247 F HN 0.084 nan 8.300 nan 0.000 0.591 248 G N 1.098 110.107 108.800 0.347 0.000 2.698 248 G HA2 -0.184 3.777 3.960 0.002 0.000 0.225 248 G HA3 -0.184 3.777 3.960 0.002 0.000 0.225 248 G C -2.884 172.272 174.900 0.428 0.000 1.345 248 G CA -1.499 43.783 45.100 0.304 0.000 0.871 248 G HN -0.083 nan 8.290 nan 0.000 0.540 249 P HA 0.104 nan 4.420 nan 0.000 0.266 249 P C 0.042 177.471 177.300 0.215 0.000 1.180 249 P CA 0.594 63.828 63.100 0.225 0.000 0.765 249 P CB 0.157 31.927 31.700 0.116 0.000 0.806 250 H N 2.954 121.903 119.070 -0.202 0.000 2.899 250 H HA 0.138 4.695 4.556 0.002 0.000 0.303 250 H C 0.079 175.328 175.328 -0.131 0.000 1.042 250 H CA 0.428 56.241 56.048 -0.391 0.000 1.479 250 H CB -0.187 29.127 29.762 -0.746 0.000 1.493 250 H HN 0.174 nan 8.280 nan 0.000 0.534 251 N N 4.449 122.783 118.700 -0.610 0.000 2.446 251 N HA 0.022 4.764 4.740 0.002 0.000 0.265 251 N C 0.456 175.412 175.510 -0.923 0.000 0.975 251 N CA -0.381 52.221 53.050 -0.746 0.000 0.928 251 N CB 0.899 38.918 38.487 -0.779 0.000 1.160 251 N HN 0.735 nan 8.380 nan 0.000 0.495 252 E N 2.396 122.219 120.200 -0.629 0.000 2.130 252 E HA -0.218 4.133 4.350 0.002 0.000 0.196 252 E C 0.618 176.976 176.600 -0.403 0.000 0.998 252 E CA 1.514 57.640 56.400 -0.457 0.000 0.806 252 E CB 0.263 29.815 29.700 -0.247 0.000 0.738 252 E HN 0.717 nan 8.360 nan 0.000 0.459 253 Q N -0.224 119.347 119.800 -0.382 0.000 2.389 253 Q HA 0.013 4.355 4.340 0.002 0.000 0.204 253 Q C 1.941 177.716 176.000 -0.374 0.000 0.944 253 Q CA 0.538 56.155 55.803 -0.309 0.000 0.908 253 Q CB 0.295 28.894 28.738 -0.232 0.000 1.002 253 Q HN 0.051 nan 8.270 nan 0.000 0.493 254 K N -0.335 119.714 120.400 -0.586 0.000 2.350 254 K HA 0.043 4.365 4.320 0.002 0.000 0.196 254 K C -0.182 175.867 176.600 -0.919 0.000 1.084 254 K CA 0.208 56.087 56.287 -0.680 0.000 0.967 254 K CB 0.575 32.609 32.500 -0.777 0.000 0.950 254 K HN 0.210 nan 8.250 nan 0.000 0.512 255 H N 1.890 120.448 119.070 -0.854 0.000 2.556 255 H HA 0.146 4.704 4.556 0.002 0.000 0.240 255 H C -0.920 173.958 175.328 -0.749 0.000 1.543 255 H CA -0.774 54.654 56.048 -1.034 0.000 1.287 255 H CB 0.468 29.714 29.762 -0.860 0.000 1.529 255 H HN 0.071 nan 8.280 nan 0.000 0.553 256 K N 0.273 120.513 120.400 -0.267 0.000 2.295 256 K HA 0.756 5.077 4.320 0.002 0.000 0.239 256 K C -0.254 176.514 176.600 0.279 0.000 0.991 256 K CA -1.304 54.947 56.287 -0.061 0.000 0.845 256 K CB 1.630 34.093 32.500 -0.062 0.000 1.197 256 K HN 0.231 nan 8.250 nan 0.000 0.441 257 A N 0.384 123.391 122.820 0.312 0.000 2.616 257 A HA 0.266 4.588 4.320 0.002 0.000 0.234 257 A C 1.323 179.069 177.584 0.270 0.000 1.024 257 A CA 1.259 53.500 52.037 0.340 0.000 0.758 257 A CB -1.453 17.670 19.000 0.205 0.000 0.939 257 A HN 1.453 nan 8.150 nan 0.000 0.510 258 G N 0.898 109.842 108.800 0.241 0.000 2.179 258 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 258 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 258 G C 0.685 175.710 174.900 0.208 0.000 0.977 258 G CA 1.018 46.221 45.100 0.171 0.000 0.641 258 G HN 1.617 nan 8.290 nan 0.000 0.533 259 F N 0.916 120.965 119.950 0.166 0.000 2.259 259 F HA 0.437 4.965 4.527 0.002 0.000 0.298 259 F C 1.209 177.074 175.800 0.108 0.000 1.088 259 F CA 0.565 58.653 58.000 0.146 0.000 1.358 259 F CB 0.120 39.257 39.000 0.229 0.000 1.040 259 F HN 0.123 nan 8.300 nan 0.000 0.505 260 L N 1.449 122.687 121.223 0.024 0.000 2.275 260 L HA 0.179 4.520 4.340 0.002 0.000 0.288 260 L C -0.473 176.369 176.870 -0.047 0.000 1.046 260 L CA -0.695 54.051 54.840 -0.157 0.000 0.805 260 L CB 0.754 42.621 42.059 -0.320 0.000 1.193 260 L HN -0.125 nan 8.230 nan 0.000 0.426 261 D N 3.975 124.406 120.400 0.052 0.000 2.470 261 D HA 0.099 4.741 4.640 0.002 0.000 0.226 261 D C 1.275 177.700 176.300 0.208 0.000 1.196 261 D CA -0.030 54.036 54.000 0.111 0.000 0.979 261 D CB 0.566 41.434 40.800 0.113 0.000 1.059 261 D HN 0.422 nan 8.370 nan 0.000 0.515 262 L N 2.386 123.687 121.223 0.131 0.000 2.283 262 L HA -0.253 4.088 4.340 0.002 0.000 0.217 262 L C 2.218 179.194 176.870 0.177 0.000 1.104 262 L CA 1.144 56.078 54.840 0.156 0.000 0.772 262 L CB -0.251 41.864 42.059 0.093 0.000 0.899 262 L HN 0.324 nan 8.230 nan 0.000 0.439 263 K N -0.376 120.101 120.400 0.128 0.000 2.211 263 K HA -0.120 4.202 4.320 0.002 0.000 0.203 263 K C 1.038 177.667 176.600 0.050 0.000 1.050 263 K CA 1.011 57.344 56.287 0.077 0.000 0.945 263 K CB -0.007 32.520 32.500 0.045 0.000 0.732 263 K HN 0.338 nan 8.250 nan 0.000 0.451 264 D N -0.861 119.578 120.400 0.065 0.000 2.328 264 D HA 0.036 4.677 4.640 0.002 0.000 0.221 264 D C 0.403 176.475 176.300 -0.381 0.000 1.072 264 D CA 0.551 54.465 54.000 -0.143 0.000 0.850 264 D CB 0.342 41.020 40.800 -0.203 0.000 0.922 264 D HN 0.140 nan 8.370 nan 0.000 0.516 265 F N -0.251 119.712 119.950 0.021 0.000 2.871 265 F HA 0.309 4.838 4.527 0.002 0.000 0.344 265 F C 0.457 176.300 175.800 0.073 0.000 1.078 265 F CA -0.050 57.974 58.000 0.039 0.000 1.149 265 F CB 1.235 40.248 39.000 0.023 0.000 1.087 265 F HN -0.258 nan 8.300 nan 0.000 0.557 266 L N -0.178 121.175 121.223 0.218 0.000 2.424 266 L HA 0.505 4.847 4.340 0.002 0.000 0.258 266 L C -2.601 174.350 176.870 0.134 0.000 0.995 266 L CA -2.145 52.825 54.840 0.217 0.000 0.821 266 L CB 2.544 44.768 42.059 0.276 0.000 1.383 266 L HN -0.328 nan 8.230 nan 0.000 0.410 267 P HA 0.125 nan 4.420 nan 0.000 0.269 267 P C -0.112 177.158 177.300 -0.050 0.000 1.215 267 P CA -0.258 62.819 63.100 -0.039 0.000 0.780 267 P CB 0.631 32.227 31.700 -0.173 0.000 0.898 268 K N 1.911 122.265 120.400 -0.076 0.000 2.032 268 K HA -0.273 4.048 4.320 0.002 0.000 0.218 268 K C 1.761 178.322 176.600 -0.065 0.000 1.054 268 K CA 2.273 58.527 56.287 -0.054 0.000 0.941 268 K CB -0.490 31.971 32.500 -0.064 0.000 0.720 268 K HN 0.650 nan 8.250 nan 0.000 0.449 269 E N 0.399 120.496 120.200 -0.171 0.000 2.394 269 E HA -0.236 4.115 4.350 0.002 0.000 0.202 269 E C 1.100 177.692 176.600 -0.013 0.000 1.029 269 E CA 1.416 57.710 56.400 -0.176 0.000 0.855 269 E CB -0.290 29.211 29.700 -0.331 0.000 0.770 269 E HN 0.626 nan 8.360 nan 0.000 0.527 270 Y N -0.187 120.135 120.300 0.037 0.000 2.481 270 Y HA 0.128 4.679 4.550 0.002 0.000 0.247 270 Y C 2.099 178.052 175.900 0.089 0.000 1.151 270 Y CA -0.564 57.579 58.100 0.073 0.000 1.238 270 Y CB 0.863 39.478 38.460 0.259 0.000 1.179 270 Y HN -0.075 nan 8.280 nan 0.000 0.524 271 V N 1.388 121.420 119.914 0.196 0.000 2.252 271 V HA -0.339 3.782 4.120 0.002 0.000 0.249 271 V C 1.721 177.875 176.094 0.101 0.000 1.056 271 V CA 2.199 64.582 62.300 0.137 0.000 1.022 271 V CB -0.619 31.254 31.823 0.082 0.000 0.641 271 V HN 0.405 nan 8.190 nan 0.000 0.445 272 K N 0.590 121.028 120.400 0.064 0.000 2.790 272 K HA 0.069 4.390 4.320 0.002 0.000 0.229 272 K C 0.828 177.429 176.600 0.000 0.000 1.040 272 K CA 0.206 56.511 56.287 0.030 0.000 1.211 272 K CB 0.091 32.600 32.500 0.014 0.000 1.002 272 K HN 0.368 nan 8.250 nan 0.000 0.479 273 Q N 1.071 120.875 119.800 0.006 0.000 2.247 273 Q HA 0.098 4.439 4.340 0.002 0.000 0.211 273 Q C -0.392 175.621 176.000 0.021 0.000 0.861 273 Q CA -0.046 55.698 55.803 -0.099 0.000 0.949 273 Q CB 0.580 29.065 28.738 -0.422 0.000 1.115 273 Q HN 0.250 nan 8.270 nan 0.000 0.507 274 K N 0.437 120.879 120.400 0.070 0.000 3.257 274 K HA -0.160 4.162 4.320 0.002 0.000 0.270 274 K C 0.569 177.247 176.600 0.129 0.000 0.984 274 K CA 0.844 57.177 56.287 0.077 0.000 0.739 274 K CB -2.048 30.481 32.500 0.047 0.000 1.351 274 K HN 0.474 nan 8.250 nan 0.000 0.463 275 G N -0.127 108.787 108.800 0.190 0.000 3.523 275 G HA2 0.004 3.966 3.960 0.002 0.000 0.270 275 G HA3 0.004 3.966 3.960 0.002 0.000 0.270 275 G C 1.057 175.931 174.900 -0.042 0.000 1.134 275 G CA 0.177 45.376 45.100 0.164 0.000 0.825 275 G HN 0.475 nan 8.290 nan 0.000 0.534 276 E N 0.588 120.745 120.200 -0.071 0.000 2.153 276 E HA -0.135 4.216 4.350 0.002 0.000 0.194 276 E C 2.310 178.755 176.600 -0.258 0.000 0.988 276 E CA 0.523 56.773 56.400 -0.250 0.000 0.811 276 E CB 0.096 29.670 29.700 -0.211 0.000 0.746 276 E HN 0.134 nan 8.360 nan 0.000 0.466 277 R N 0.782 121.246 120.500 -0.060 0.000 2.066 277 R HA -0.070 4.272 4.340 0.002 0.000 0.232 277 R C 2.235 178.522 176.300 -0.021 0.000 1.131 277 R CA 1.182 57.301 56.100 0.032 0.000 0.955 277 R CB -0.499 29.830 30.300 0.048 0.000 0.851 277 R HN 0.206 nan 8.270 nan 0.000 0.432 278 K N 0.384 120.733 120.400 -0.086 0.000 2.097 278 K HA -0.051 4.271 4.320 0.002 0.000 0.206 278 K C 2.230 178.726 176.600 -0.173 0.000 1.049 278 K CA 1.171 57.370 56.287 -0.146 0.000 0.933 278 K CB -0.194 32.159 32.500 -0.245 0.000 0.717 278 K HN 0.155 nan 8.250 nan 0.000 0.442 279 I N 0.167 120.612 120.570 -0.209 0.000 2.202 279 I HA -0.245 3.927 4.170 0.002 0.000 0.242 279 I C 2.082 178.143 176.117 -0.094 0.000 1.091 279 I CA 1.475 62.646 61.300 -0.216 0.000 1.368 279 I CB -0.308 37.503 38.000 -0.316 0.000 1.058 279 I HN 0.093 nan 8.210 nan 0.000 0.410 280 F N 0.550 120.442 119.950 -0.096 0.000 2.293 280 F HA -0.248 4.280 4.527 0.002 0.000 0.300 280 F C 2.734 178.366 175.800 -0.279 0.000 1.086 280 F CA 0.559 58.457 58.000 -0.170 0.000 1.375 280 F CB -0.065 38.859 39.000 -0.126 0.000 1.045 280 F HN 0.130 nan 8.300 nan 0.000 0.516 281 Q N 0.991 120.787 119.800 -0.007 0.000 2.119 281 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 281 Q C 2.071 178.011 176.000 -0.101 0.000 0.972 281 Q CA 1.786 57.545 55.803 -0.073 0.000 0.847 281 Q CB -0.307 28.389 28.738 -0.069 0.000 0.903 281 Q HN 0.303 nan 8.270 nan 0.000 0.433 282 A N -0.760 121.991 122.820 -0.116 0.000 1.897 282 A HA -0.165 4.156 4.320 0.002 0.000 0.215 282 A C 2.045 179.572 177.584 -0.096 0.000 1.181 282 A CA 1.439 53.371 52.037 -0.174 0.000 0.620 282 A CB -1.019 17.810 19.000 -0.284 0.000 0.821 282 A HN 0.701 nan 8.150 nan 0.000 0.443 283 H N -0.316 118.669 119.070 -0.141 0.000 2.290 283 H HA -0.172 4.385 4.556 0.002 0.000 0.298 283 H C 2.234 177.532 175.328 -0.051 0.000 1.087 283 H CA 1.792 57.808 56.048 -0.053 0.000 1.291 283 H CB -0.032 29.760 29.762 0.051 0.000 1.369 283 H HN 0.460 nan 8.280 nan 0.000 0.492 284 K N 0.194 120.486 120.400 -0.180 0.000 2.063 284 K HA -0.148 4.174 4.320 0.002 0.000 0.208 284 K C 1.777 178.341 176.600 -0.060 0.000 1.048 284 K CA 1.583 57.752 56.287 -0.197 0.000 0.928 284 K CB 0.049 32.401 32.500 -0.247 0.000 0.713 284 K HN 0.383 nan 8.250 nan 0.000 0.442 285 N N 0.498 119.167 118.700 -0.052 0.000 2.453 285 N HA -0.123 4.619 4.740 0.002 0.000 0.183 285 N C 1.490 177.010 175.510 0.017 0.000 1.041 285 N CA 0.773 53.807 53.050 -0.027 0.000 0.900 285 N CB -0.397 38.059 38.487 -0.051 0.000 0.961 285 N HN 0.284 nan 8.380 nan 0.000 0.443 286 C N 0.169 119.501 119.300 0.052 0.000 2.432 286 C HA 0.087 4.549 4.460 0.002 0.000 0.282 286 C C 1.913 176.964 174.990 0.102 0.000 1.388 286 C CA 0.515 59.604 59.018 0.119 0.000 1.777 286 C CB -1.428 26.438 27.740 0.210 0.000 1.882 286 C HN 0.637 nan 8.230 nan 0.000 0.520 287 G N 0.103 108.943 108.800 0.068 0.000 2.583 287 G HA2 -0.281 3.680 3.960 0.002 0.000 0.292 287 G HA3 -0.281 3.680 3.960 0.002 0.000 0.292 287 G C 0.271 175.213 174.900 0.070 0.000 1.203 287 G CA 0.570 45.703 45.100 0.053 0.000 0.987 287 G HN 0.382 nan 8.290 nan 0.000 0.554 288 Q N 0.215 120.052 119.800 0.061 0.000 2.201 288 Q HA 0.301 4.642 4.340 0.002 0.000 0.217 288 Q C 1.301 177.344 176.000 0.072 0.000 0.860 288 Q CA -0.180 55.661 55.803 0.063 0.000 0.984 288 Q CB 0.330 29.093 28.738 0.042 0.000 1.095 288 Q HN 0.652 nan 8.270 nan 0.000 0.477 289 M N 2.121 121.774 119.600 0.088 0.000 2.261 289 M HA -0.052 4.430 4.480 0.002 0.000 0.350 289 M C 0.405 176.754 176.300 0.081 0.000 1.343 289 M CA 0.292 55.645 55.300 0.087 0.000 1.003 289 M CB 0.535 33.208 32.600 0.121 0.000 1.848 289 M HN 0.160 nan 8.290 nan 0.000 0.456 290 S N 3.037 118.769 115.700 0.053 0.000 2.624 290 S HA 0.086 4.557 4.470 0.002 0.000 0.263 290 S C 0.796 175.411 174.600 0.024 0.000 1.287 290 S CA -0.224 57.999 58.200 0.039 0.000 0.990 290 S CB 1.230 64.443 63.200 0.021 0.000 0.950 290 S HN 0.904 nan 8.310 nan 0.000 0.561 291 E N 0.007 120.211 120.200 0.006 0.000 2.077 291 E HA -0.154 4.198 4.350 0.002 0.000 0.193 291 E C 1.640 178.190 176.600 -0.083 0.000 0.989 291 E CA 1.163 57.540 56.400 -0.039 0.000 0.800 291 E CB -0.132 29.543 29.700 -0.042 0.000 0.746 291 E HN 0.710 nan 8.360 nan 0.000 0.452 292 I N 1.446 121.982 120.570 -0.057 0.000 2.208 292 I HA -0.243 3.928 4.170 0.002 0.000 0.245 292 I C 2.439 178.517 176.117 -0.065 0.000 1.097 292 I CA 1.471 62.733 61.300 -0.064 0.000 1.363 292 I CB -1.046 36.934 38.000 -0.035 0.000 1.051 292 I HN 0.321 nan 8.210 nan 0.000 0.413 293 E N 0.727 120.904 120.200 -0.038 0.000 2.072 293 E HA -0.158 4.194 4.350 0.002 0.000 0.190 293 E C 2.319 178.887 176.600 -0.054 0.000 0.982 293 E CA 1.125 57.506 56.400 -0.032 0.000 0.803 293 E CB 0.111 29.811 29.700 -0.000 0.000 0.755 293 E HN 0.420 nan 8.360 nan 0.000 0.453 294 A N 1.511 124.311 122.820 -0.034 0.000 1.908 294 A HA -0.227 4.094 4.320 0.002 0.000 0.218 294 A C 1.992 179.487 177.584 -0.148 0.000 1.181 294 A CA 1.652 53.677 52.037 -0.020 0.000 0.627 294 A CB -0.343 18.693 19.000 0.060 0.000 0.818 294 A HN 0.127 nan 8.150 nan 0.000 0.445 295 K N -0.470 119.799 120.400 -0.218 0.000 2.097 295 K HA -0.045 4.276 4.320 0.002 0.000 0.205 295 K C 1.894 178.426 176.600 -0.114 0.000 1.050 295 K CA 1.304 57.405 56.287 -0.310 0.000 0.938 295 K CB -0.370 31.898 32.500 -0.386 0.000 0.718 295 K HN 0.333 nan 8.250 nan 0.000 0.442 296 V N 1.565 121.419 119.914 -0.100 0.000 2.261 296 V HA -0.261 3.860 4.120 0.002 0.000 0.246 296 V C 2.226 178.265 176.094 -0.092 0.000 1.047 296 V CA 1.742 64.004 62.300 -0.065 0.000 1.015 296 V CB -0.516 31.272 31.823 -0.058 0.000 0.642 296 V HN 0.282 nan 8.190 nan 0.000 0.446 297 R N -1.420 118.965 120.500 -0.192 0.000 2.120 297 R HA -0.178 4.164 4.340 0.002 0.000 0.234 297 R C 2.288 178.323 176.300 -0.442 0.000 1.123 297 R CA 1.854 57.749 56.100 -0.341 0.000 0.975 297 R CB -0.503 29.497 30.300 -0.500 0.000 0.866 297 R HN 0.638 nan 8.270 nan 0.000 0.446 298 Y N 1.001 120.990 120.300 -0.518 0.000 2.114 298 Y HA -0.279 4.272 4.550 0.002 0.000 0.284 298 Y C 2.191 178.148 175.900 0.095 0.000 1.143 298 Y CA 1.635 59.640 58.100 -0.158 0.000 1.135 298 Y CB -0.136 38.379 38.460 0.091 0.000 0.980 298 Y HN -0.229 nan 8.280 nan 0.000 0.499 299 V N 0.632 120.724 119.914 0.297 0.000 2.343 299 V HA -0.330 3.791 4.120 0.002 0.000 0.247 299 V C 2.184 178.300 176.094 0.036 0.000 1.051 299 V CA 2.315 64.731 62.300 0.192 0.000 1.036 299 V CB -0.637 31.265 31.823 0.131 0.000 0.654 299 V HN 0.340 nan 8.190 nan 0.000 0.451 300 K N -0.467 119.927 120.400 -0.011 0.000 2.097 300 K HA -0.166 4.155 4.320 0.002 0.000 0.206 300 K C 2.109 178.689 176.600 -0.034 0.000 1.049 300 K CA 1.345 57.601 56.287 -0.052 0.000 0.933 300 K CB -0.343 32.123 32.500 -0.058 0.000 0.717 300 K HN 0.278 nan 8.250 nan 0.000 0.442 301 L N 0.979 122.201 121.223 -0.001 0.000 2.027 301 L HA -0.102 4.239 4.340 0.002 0.000 0.206 301 L C 2.176 179.170 176.870 0.207 0.000 1.074 301 L CA 1.759 56.626 54.840 0.045 0.000 0.745 301 L CB -0.628 41.407 42.059 -0.040 0.000 0.898 301 L HN 0.098 nan 8.230 nan 0.000 0.433 302 A N -0.578 122.424 122.820 0.304 0.000 1.933 302 A HA -0.188 4.133 4.320 0.002 0.000 0.218 302 A C 2.396 180.052 177.584 0.120 0.000 1.175 302 A CA 1.661 53.893 52.037 0.325 0.000 0.628 302 A CB -0.505 18.575 19.000 0.134 0.000 0.814 302 A HN 0.507 nan 8.150 nan 0.000 0.444 303 R N 0.066 120.397 120.500 -0.281 0.000 2.193 303 R HA -0.044 4.297 4.340 0.002 0.000 0.213 303 R C 2.221 178.359 176.300 -0.269 0.000 1.055 303 R CA 1.205 56.845 56.100 -0.767 0.000 0.995 303 R CB -0.207 29.699 30.300 -0.656 0.000 0.893 303 R HN 0.668 nan 8.270 nan 0.000 0.459 304 S N 0.256 115.912 115.700 -0.073 0.000 2.561 304 S HA 0.078 4.550 4.470 0.002 0.000 0.225 304 S C 0.829 175.473 174.600 0.074 0.000 0.977 304 S CA -0.033 58.167 58.200 -0.001 0.000 0.926 304 S CB -0.141 63.060 63.200 0.001 0.000 0.769 304 S HN 0.079 nan 8.310 nan 0.000 0.533 305 L N 1.245 122.565 121.223 0.161 0.000 2.395 305 L HA 0.392 4.733 4.340 0.002 0.000 0.269 305 L C 1.603 178.612 176.870 0.233 0.000 1.133 305 L CA -0.701 54.281 54.840 0.237 0.000 0.812 305 L CB 0.584 42.885 42.059 0.403 0.000 1.125 305 L HN 0.066 nan 8.230 nan 0.000 0.452 306 K N 0.881 121.399 120.400 0.195 0.000 2.211 306 K HA -0.113 4.208 4.320 0.002 0.000 0.203 306 K C 1.650 178.380 176.600 0.216 0.000 1.050 306 K CA 1.686 58.072 56.287 0.165 0.000 0.945 306 K CB -0.112 32.466 32.500 0.130 0.000 0.732 306 K HN 0.813 nan 8.250 nan 0.000 0.451 307 T N -2.244 112.499 114.554 0.315 0.000 3.129 307 T HA 0.004 4.356 4.350 0.002 0.000 0.251 307 T C 0.512 175.308 174.700 0.160 0.000 1.117 307 T CA -0.427 61.920 62.100 0.411 0.000 1.034 307 T CB -0.531 68.631 68.868 0.490 0.000 0.968 307 T HN 0.131 nan 8.240 nan 0.000 0.526 308 Y N 2.488 122.752 120.300 -0.060 0.000 2.511 308 Y HA 0.392 4.943 4.550 0.002 0.000 0.332 308 Y C 1.406 177.186 175.900 -0.200 0.000 1.177 308 Y CA 0.345 58.232 58.100 -0.355 0.000 1.422 308 Y CB 0.008 38.398 38.460 -0.116 0.000 1.271 308 Y HN 0.385 nan 8.280 nan 0.000 0.550 309 G N 3.752 111.951 108.800 -1.001 0.000 2.258 309 G HA2 -0.233 3.729 3.960 0.002 0.000 0.274 309 G HA3 -0.233 3.729 3.960 0.002 0.000 0.274 309 G C -0.720 173.997 174.900 -0.305 0.000 1.021 309 G CA 0.416 45.149 45.100 -0.612 0.000 0.798 309 G HN 0.684 nan 8.290 nan 0.000 0.507 310 V N 0.575 120.324 119.914 -0.276 0.000 2.398 310 V HA 0.542 4.664 4.120 0.002 0.000 0.286 310 V C 0.681 176.540 176.094 -0.391 0.000 1.026 310 V CA -0.429 61.669 62.300 -0.337 0.000 0.868 310 V CB 1.904 33.434 31.823 -0.489 0.000 0.982 310 V HN 0.319 nan 8.190 nan 0.000 0.443 311 S N 5.406 120.919 115.700 -0.311 0.000 2.455 311 S HA 0.521 4.992 4.470 0.002 0.000 0.278 311 S C -0.515 173.861 174.600 -0.373 0.000 1.216 311 S CA -0.053 57.994 58.200 -0.255 0.000 1.055 311 S CB -0.204 62.945 63.200 -0.085 0.000 0.939 311 S HN 0.448 nan 8.310 nan 0.000 0.494 312 F N 2.405 122.211 119.950 -0.240 0.000 2.458 312 F HA 0.641 5.169 4.527 0.002 0.000 0.330 312 F C -0.228 175.309 175.800 -0.438 0.000 1.082 312 F CA -0.857 57.050 58.000 -0.156 0.000 0.995 312 F CB 1.195 40.151 39.000 -0.072 0.000 1.170 312 F HN 0.397 nan 8.300 nan 0.000 0.478 313 F N 2.697 122.778 119.950 0.218 0.000 2.547 313 F HA 0.408 4.937 4.527 0.002 0.000 0.316 313 F C -0.770 175.104 175.800 0.123 0.000 1.121 313 F CA -0.981 57.082 58.000 0.104 0.000 0.911 313 F CB 1.612 40.622 39.000 0.016 0.000 1.179 313 F HN 0.103 nan 8.300 nan 0.000 0.443 314 L N 5.871 127.229 121.223 0.224 0.000 2.325 314 L HA 0.631 4.972 4.340 0.002 0.000 0.284 314 L C -0.307 176.657 176.870 0.157 0.000 1.089 314 L CA -0.200 54.734 54.840 0.155 0.000 0.836 314 L CB -0.029 42.079 42.059 0.082 0.000 1.184 314 L HN 0.472 nan 8.230 nan 0.000 0.444 315 V N 2.424 122.436 119.914 0.164 0.000 3.240 315 V HA 0.736 4.858 4.120 0.002 0.000 0.306 315 V C -0.573 175.587 176.094 0.111 0.000 1.227 315 V CA -1.063 61.317 62.300 0.133 0.000 1.047 315 V CB 1.837 33.750 31.823 0.151 0.000 1.203 315 V HN 0.662 nan 8.190 nan 0.000 0.471 316 K N 0.256 120.708 120.400 0.087 0.000 2.482 316 K HA 0.563 4.885 4.320 0.002 0.000 0.251 316 K C -1.355 175.282 176.600 0.062 0.000 0.936 316 K CA -0.449 55.883 56.287 0.074 0.000 0.791 316 K CB 2.614 35.147 32.500 0.054 0.000 1.213 316 K HN 0.774 nan 8.250 nan 0.000 0.428 317 E N 1.998 122.247 120.200 0.082 0.000 2.166 317 E HA 0.172 4.523 4.350 0.002 0.000 0.275 317 E C -0.931 175.710 176.600 0.067 0.000 0.941 317 E CA -0.916 55.531 56.400 0.079 0.000 0.784 317 E CB 1.679 31.469 29.700 0.149 0.000 1.115 317 E HN 0.131 nan 8.360 nan 0.000 0.399 318 K N 4.357 124.787 120.400 0.051 0.000 2.292 318 K HA 0.335 4.656 4.320 0.002 0.000 0.270 318 K C -0.992 175.644 176.600 0.061 0.000 1.062 318 K CA 0.170 56.486 56.287 0.048 0.000 0.916 318 K CB 0.352 32.872 32.500 0.033 0.000 1.166 318 K HN 0.497 nan 8.250 nan 0.000 0.458 319 M N 1.867 121.506 119.600 0.065 0.000 2.828 319 M HA 0.480 4.961 4.480 0.002 0.000 0.284 319 M C -0.147 176.186 176.300 0.055 0.000 1.166 319 M CA -1.269 54.073 55.300 0.071 0.000 0.770 319 M CB 0.799 33.451 32.600 0.088 0.000 1.741 319 M HN 0.162 nan 8.290 nan 0.000 0.443 320 K N -0.252 120.180 120.400 0.053 0.000 2.440 320 K HA 0.567 4.888 4.320 0.002 0.000 0.252 320 K C 0.866 177.489 176.600 0.039 0.000 1.044 320 K CA 1.266 57.578 56.287 0.042 0.000 0.962 320 K CB -0.124 32.399 32.500 0.039 0.000 1.269 320 K HN 0.831 nan 8.250 nan 0.000 0.505 321 G N -0.460 108.359 108.800 0.032 0.000 2.320 321 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 321 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 321 G C -0.232 174.684 174.900 0.026 0.000 1.033 321 G CA 1.132 46.249 45.100 0.028 0.000 0.620 321 G HN 0.636 nan 8.290 nan 0.000 0.517 322 K N -1.729 118.688 120.400 0.028 0.000 2.644 322 K HA 0.501 4.822 4.320 0.002 0.000 0.284 322 K C 0.206 176.822 176.600 0.026 0.000 1.023 322 K CA -0.105 56.197 56.287 0.025 0.000 0.809 322 K CB -0.232 32.283 32.500 0.025 0.000 1.504 322 K HN 0.320 nan 8.250 nan 0.000 0.365 323 N N -0.463 118.251 118.700 0.023 0.000 2.220 323 N HA 0.066 4.807 4.740 0.002 0.000 0.195 323 N C -0.420 175.104 175.510 0.024 0.000 1.123 323 N CA -0.393 52.671 53.050 0.023 0.000 0.874 323 N CB 0.590 39.088 38.487 0.019 0.000 0.995 323 N HN 0.457 nan 8.380 nan 0.000 0.498 324 K N 0.787 121.202 120.400 0.025 0.000 2.185 324 K HA 0.249 4.570 4.320 0.002 0.000 0.271 324 K C -0.867 175.753 176.600 0.032 0.000 1.013 324 K CA -0.648 55.655 56.287 0.026 0.000 0.943 324 K CB 0.570 33.084 32.500 0.024 0.000 0.998 324 K HN 0.009 nan 8.250 nan 0.000 0.468 325 L N 3.552 124.795 121.223 0.033 0.000 2.326 325 L HA 0.227 4.568 4.340 0.002 0.000 0.278 325 L C -0.542 176.356 176.870 0.046 0.000 1.092 325 L CA -0.511 54.353 54.840 0.041 0.000 0.810 325 L CB 1.465 43.547 42.059 0.038 0.000 1.153 325 L HN 0.270 nan 8.230 nan 0.000 0.439 326 V N 4.504 124.453 119.914 0.058 0.000 2.368 326 V HA 0.277 4.399 4.120 0.002 0.000 0.266 326 V C -2.046 174.093 176.094 0.075 0.000 1.045 326 V CA -1.676 60.663 62.300 0.064 0.000 0.899 326 V CB 0.801 32.668 31.823 0.073 0.000 1.006 326 V HN 0.617 nan 8.190 nan 0.000 0.470 327 P HA 0.282 nan 4.420 nan 0.000 0.265 327 P C -0.412 176.943 177.300 0.091 0.000 1.193 327 P CA -0.035 63.108 63.100 0.072 0.000 0.765 327 P CB 0.576 32.307 31.700 0.051 0.000 0.823 328 R N 2.798 123.370 120.500 0.121 0.000 2.808 328 R HA 0.600 4.941 4.340 0.002 0.000 0.272 328 R C -1.528 174.877 176.300 0.176 0.000 0.995 328 R CA -0.833 55.360 56.100 0.154 0.000 0.917 328 R CB 1.028 31.457 30.300 0.215 0.000 1.217 328 R HN 0.327 nan 8.270 nan 0.000 0.471 329 L N 3.378 124.712 121.223 0.185 0.000 2.272 329 L HA 0.490 4.832 4.340 0.002 0.000 0.289 329 L C -0.816 176.297 176.870 0.405 0.000 1.032 329 L CA -1.003 53.981 54.840 0.241 0.000 0.810 329 L CB 1.478 43.577 42.059 0.068 0.000 1.205 329 L HN 0.419 nan 8.230 nan 0.000 0.422 330 L N 3.891 125.394 121.223 0.467 0.000 2.276 330 L HA 0.622 4.964 4.340 0.002 0.000 0.286 330 L C 0.234 177.331 176.870 0.377 0.000 1.024 330 L CA 0.028 55.127 54.840 0.431 0.000 0.826 330 L CB 1.170 43.454 42.059 0.375 0.000 1.211 330 L HN 0.488 nan 8.230 nan 0.000 0.422 331 G N 6.147 115.026 108.800 0.131 0.000 2.356 331 G HA2 0.620 4.581 3.960 0.002 0.000 0.322 331 G HA3 0.620 4.581 3.960 0.002 0.000 0.322 331 G C -0.929 173.874 174.900 -0.162 0.000 1.125 331 G CA -0.441 44.377 45.100 -0.470 0.000 0.885 331 G HN 0.427 nan 8.290 nan 0.000 0.467 332 I N 1.835 122.325 120.570 -0.134 0.000 2.465 332 I HA 0.467 4.639 4.170 0.002 0.000 0.291 332 I C 0.516 176.648 176.117 0.024 0.000 1.014 332 I CA -0.626 60.686 61.300 0.021 0.000 1.093 332 I CB 1.370 39.435 38.000 0.108 0.000 1.267 332 I HN 0.636 nan 8.210 nan 0.000 0.431 333 T N 1.409 115.959 114.554 -0.007 0.000 2.888 333 T HA 0.426 4.778 4.350 0.002 0.000 0.288 333 T C 0.743 175.113 174.700 -0.550 0.000 1.063 333 T CA -0.829 61.164 62.100 -0.178 0.000 1.010 333 T CB 2.028 70.789 68.868 -0.178 0.000 1.214 333 T HN 0.701 nan 8.240 nan 0.000 0.533 334 K N -0.084 119.721 120.400 -0.992 0.000 2.555 334 K HA 0.036 4.357 4.320 0.002 0.000 0.193 334 K C 0.912 177.218 176.600 -0.489 0.000 1.032 334 K CA 1.189 56.684 56.287 -1.320 0.000 1.004 334 K CB -0.210 31.749 32.500 -0.902 0.000 0.804 334 K HN 0.863 nan 8.250 nan 0.000 0.496 335 E N -0.306 119.720 120.200 -0.290 0.000 2.712 335 E HA 0.104 4.455 4.350 0.002 0.000 0.221 335 E C -0.162 176.404 176.600 -0.057 0.000 0.943 335 E CA -0.442 55.881 56.400 -0.129 0.000 1.259 335 E CB 0.393 30.030 29.700 -0.105 0.000 1.167 335 E HN 0.388 nan 8.360 nan 0.000 0.569 336 C N -0.860 118.412 119.300 -0.046 0.000 3.292 336 C HA 0.735 5.197 4.460 0.002 0.000 0.338 336 C C -1.384 173.643 174.990 0.062 0.000 1.323 336 C CA -0.696 58.336 59.018 0.023 0.000 1.232 336 C CB 1.317 29.059 27.740 0.003 0.000 1.517 336 C HN 0.026 nan 8.230 nan 0.000 0.470 337 V N 3.106 123.113 119.914 0.156 0.000 2.495 337 V HA 0.778 4.900 4.120 0.002 0.000 0.298 337 V C 0.172 176.388 176.094 0.202 0.000 1.031 337 V CA -0.177 62.259 62.300 0.227 0.000 0.871 337 V CB 1.533 33.595 31.823 0.398 0.000 0.988 337 V HN 1.098 nan 8.190 nan 0.000 0.432 338 M N 3.522 123.193 119.600 0.118 0.000 2.619 338 M HA 0.735 5.217 4.480 0.002 0.000 0.297 338 M C -0.920 175.423 176.300 0.072 0.000 1.229 338 M CA -0.861 54.447 55.300 0.013 0.000 0.860 338 M CB 2.638 35.243 32.600 0.008 0.000 1.741 338 M HN 0.300 nan 8.290 nan 0.000 0.462 339 R N 1.678 122.144 120.500 -0.056 0.000 2.265 339 R HA 0.700 5.042 4.340 0.002 0.000 0.328 339 R C -1.495 174.854 176.300 0.083 0.000 0.969 339 R CA -0.656 55.463 56.100 0.033 0.000 0.832 339 R CB 2.012 32.245 30.300 -0.113 0.000 1.139 339 R HN 0.640 nan 8.270 nan 0.000 0.457 340 V N 2.588 122.611 119.914 0.183 0.000 2.555 340 V HA 0.094 4.215 4.120 0.002 0.000 0.302 340 V C 0.208 176.358 176.094 0.093 0.000 1.038 340 V CA -0.939 61.449 62.300 0.146 0.000 0.887 340 V CB 2.028 33.974 31.823 0.205 0.000 0.991 340 V HN 0.648 nan 8.190 nan 0.000 0.434 341 D N 3.274 123.711 120.400 0.062 0.000 2.487 341 D HA -0.055 4.587 4.640 0.002 0.000 0.243 341 D C 1.084 177.405 176.300 0.034 0.000 1.154 341 D CA 0.265 54.297 54.000 0.052 0.000 0.876 341 D CB 1.160 41.987 40.800 0.045 0.000 1.161 341 D HN 0.682 nan 8.370 nan 0.000 0.478 342 E N 3.898 124.122 120.200 0.040 0.000 2.265 342 E HA -0.181 4.170 4.350 0.002 0.000 0.196 342 E C 1.168 177.779 176.600 0.020 0.000 0.996 342 E CA 1.093 57.505 56.400 0.020 0.000 0.832 342 E CB 0.308 30.028 29.700 0.034 0.000 0.756 342 E HN 0.542 nan 8.360 nan 0.000 0.491 343 K N -0.804 119.622 120.400 0.042 0.000 2.267 343 K HA -0.005 4.317 4.320 0.002 0.000 0.213 343 K C 2.070 178.730 176.600 0.100 0.000 1.060 343 K CA 1.024 57.354 56.287 0.071 0.000 0.935 343 K CB -0.102 32.430 32.500 0.054 0.000 1.096 343 K HN 0.068 nan 8.250 nan 0.000 0.468 344 T N -0.129 114.467 114.554 0.070 0.000 3.072 344 T HA 0.021 4.373 4.350 0.002 0.000 0.266 344 T C 0.418 175.162 174.700 0.074 0.000 1.127 344 T CA 0.538 62.681 62.100 0.071 0.000 1.107 344 T CB -0.043 68.853 68.868 0.047 0.000 0.910 344 T HN 0.206 nan 8.240 nan 0.000 0.513 345 K N 0.213 120.647 120.400 0.057 0.000 3.209 345 K HA -0.117 4.205 4.320 0.002 0.000 0.289 345 K C -0.433 176.197 176.600 0.051 0.000 1.191 345 K CA 0.785 57.093 56.287 0.034 0.000 0.851 345 K CB -1.771 30.759 32.500 0.050 0.000 1.242 345 K HN 0.582 nan 8.250 nan 0.000 0.480 346 E N 0.458 120.688 120.200 0.050 0.000 2.343 346 E HA 0.215 4.567 4.350 0.002 0.000 0.269 346 E C 0.122 176.750 176.600 0.046 0.000 1.047 346 E CA -0.526 55.902 56.400 0.047 0.000 0.874 346 E CB 1.240 30.960 29.700 0.033 0.000 1.033 346 E HN -0.101 nan 8.360 nan 0.000 0.409 347 V N 5.325 125.264 119.914 0.042 0.000 2.397 347 V HA 0.015 4.136 4.120 0.002 0.000 0.262 347 V C 1.682 177.760 176.094 -0.027 0.000 1.047 347 V CA 0.212 62.525 62.300 0.022 0.000 1.003 347 V CB -0.245 31.588 31.823 0.016 0.000 1.037 347 V HN 0.629 nan 8.190 nan 0.000 0.480 348 I N 2.813 123.361 120.570 -0.037 0.000 2.202 348 I HA -0.065 4.106 4.170 0.002 0.000 0.242 348 I C 1.170 177.195 176.117 -0.153 0.000 1.091 348 I CA 1.249 62.510 61.300 -0.065 0.000 1.368 348 I CB 0.128 38.108 38.000 -0.033 0.000 1.058 348 I HN 0.650 nan 8.210 nan 0.000 0.410 349 Q N 0.617 120.255 119.800 -0.270 0.000 2.353 349 Q HA 0.315 4.656 4.340 0.002 0.000 0.275 349 Q C -1.241 174.363 176.000 -0.660 0.000 1.029 349 Q CA -0.583 54.923 55.803 -0.494 0.000 0.848 349 Q CB 2.387 30.721 28.738 -0.673 0.000 1.390 349 Q HN 0.150 nan 8.270 nan 0.000 0.401 350 E N 3.634 123.451 120.200 -0.638 0.000 2.234 350 E HA 0.382 4.734 4.350 0.002 0.000 0.266 350 E C -1.509 174.780 176.600 -0.518 0.000 0.877 350 E CA -0.608 55.498 56.400 -0.490 0.000 0.758 350 E CB 1.185 30.758 29.700 -0.212 0.000 1.170 350 E HN 0.479 nan 8.360 nan 0.000 0.415 351 W N 2.030 123.249 121.300 -0.135 0.000 2.689 351 W HA 0.332 4.993 4.660 0.002 0.000 0.340 351 W C 0.036 176.469 176.519 -0.144 0.000 1.060 351 W CA -0.943 56.260 57.345 -0.236 0.000 1.218 351 W CB 1.983 31.250 29.460 -0.322 0.000 1.410 351 W HN 0.427 nan 8.180 nan 0.000 0.528 352 S N 2.287 118.013 115.700 0.044 0.000 2.499 352 S HA 0.241 4.712 4.470 0.002 0.000 0.279 352 S C 1.265 175.900 174.600 0.059 0.000 1.219 352 S CA -0.562 57.654 58.200 0.025 0.000 1.062 352 S CB 0.592 63.783 63.200 -0.015 0.000 0.978 352 S HN 0.451 nan 8.310 nan 0.000 0.489 353 L N 3.883 125.147 121.223 0.068 0.000 2.197 353 L HA -0.135 4.207 4.340 0.002 0.000 0.215 353 L C 2.686 179.605 176.870 0.081 0.000 1.095 353 L CA 1.724 56.612 54.840 0.081 0.000 0.764 353 L CB -1.238 40.853 42.059 0.053 0.000 0.897 353 L HN 0.866 nan 8.230 nan 0.000 0.436 354 T N -4.638 109.949 114.554 0.055 0.000 3.072 354 T HA -0.041 4.310 4.350 0.002 0.000 0.266 354 T C 1.409 176.143 174.700 0.057 0.000 1.127 354 T CA 0.605 62.739 62.100 0.057 0.000 1.107 354 T CB -0.250 68.643 68.868 0.042 0.000 0.910 354 T HN 0.277 nan 8.240 nan 0.000 0.513 355 N N 0.759 119.480 118.700 0.035 0.000 2.280 355 N HA 0.274 5.015 4.740 0.002 0.000 0.192 355 N C 0.022 175.629 175.510 0.162 0.000 1.109 355 N CA 0.008 53.067 53.050 0.015 0.000 0.855 355 N CB 0.326 38.626 38.487 -0.313 0.000 0.974 355 N HN 0.512 nan 8.380 nan 0.000 0.482 356 I N 1.330 122.001 120.570 0.168 0.000 2.396 356 I HA 0.024 4.196 4.170 0.002 0.000 0.289 356 I C 1.571 177.752 176.117 0.106 0.000 1.056 356 I CA -0.034 61.345 61.300 0.132 0.000 1.365 356 I CB 1.411 39.502 38.000 0.152 0.000 1.407 356 I HN -0.078 nan 8.210 nan 0.000 0.509 357 K N 7.440 127.857 120.400 0.028 0.000 2.099 357 K HA 0.127 4.448 4.320 0.002 0.000 0.203 357 K C 0.425 176.980 176.600 -0.074 0.000 1.047 357 K CA 0.633 56.921 56.287 0.001 0.000 0.963 357 K CB 0.501 33.000 32.500 -0.003 0.000 0.759 357 K HN 0.734 nan 8.250 nan 0.000 0.451 358 R N -1.550 118.869 120.500 -0.135 0.000 2.747 358 R HA 0.364 4.705 4.340 0.002 0.000 0.272 358 R C -1.976 174.192 176.300 -0.220 0.000 1.032 358 R CA -1.137 54.770 56.100 -0.321 0.000 0.896 358 R CB 0.520 30.589 30.300 -0.385 0.000 1.253 358 R HN 0.146 nan 8.270 nan 0.000 0.461 359 W N -0.622 120.484 121.300 -0.324 0.000 3.372 359 W HA 0.822 5.483 4.660 0.002 0.000 0.315 359 W C -1.948 174.319 176.519 -0.420 0.000 1.223 359 W CA -1.024 56.039 57.345 -0.470 0.000 1.202 359 W CB 1.391 30.613 29.460 -0.397 0.000 1.367 359 W HN 0.839 nan 8.180 nan 0.000 0.531 360 A N 2.290 124.889 122.820 -0.368 0.000 2.343 360 A HA 0.937 5.258 4.320 0.002 0.000 0.316 360 A C -0.994 176.473 177.584 -0.194 0.000 1.104 360 A CA -0.627 51.248 52.037 -0.271 0.000 0.768 360 A CB 1.072 19.890 19.000 -0.302 0.000 1.213 360 A HN 1.576 nan 8.150 nan 0.000 0.456 361 A N 2.198 125.024 122.820 0.010 0.000 2.285 361 A HA 0.709 5.031 4.320 0.002 0.000 0.310 361 A C 0.178 177.801 177.584 0.066 0.000 1.266 361 A CA 0.052 52.176 52.037 0.145 0.000 0.832 361 A CB 0.423 19.594 19.000 0.285 0.000 1.163 361 A HN 1.803 nan 8.150 nan 0.000 0.499 362 S N 2.586 118.317 115.700 0.052 0.000 2.621 362 S HA 0.721 5.193 4.470 0.002 0.000 0.302 362 S C -2.062 172.558 174.600 0.033 0.000 1.093 362 S CA -1.388 56.825 58.200 0.022 0.000 1.017 362 S CB 1.690 64.888 63.200 -0.003 0.000 1.077 362 S HN 0.432 nan 8.310 nan 0.000 0.517 363 P HA 0.077 nan 4.420 nan 0.000 0.244 363 P C 0.229 177.540 177.300 0.018 0.000 1.211 363 P CA 0.749 63.859 63.100 0.017 0.000 0.760 363 P CB 0.047 31.753 31.700 0.010 0.000 0.961 364 K N -0.654 119.758 120.400 0.020 0.000 2.529 364 K HA 0.118 4.439 4.320 0.002 0.000 0.215 364 K C 0.247 176.862 176.600 0.025 0.000 1.286 364 K CA 0.105 56.403 56.287 0.018 0.000 0.997 364 K CB 0.995 33.501 32.500 0.010 0.000 1.063 364 K HN 0.149 nan 8.250 nan 0.000 0.590 365 S N -1.233 114.488 115.700 0.035 0.000 2.672 365 S HA 0.597 5.069 4.470 0.002 0.000 0.271 365 S C -1.538 173.134 174.600 0.120 0.000 1.171 365 S CA -0.862 57.367 58.200 0.048 0.000 0.817 365 S CB 1.516 64.719 63.200 0.005 0.000 1.150 365 S HN 0.056 nan 8.310 nan 0.000 0.478 366 F N 0.503 120.402 119.950 -0.086 0.000 2.588 366 F HA 0.687 5.215 4.527 0.002 0.000 0.314 366 F C -1.210 174.520 175.800 -0.117 0.000 1.134 366 F CA 0.107 58.052 58.000 -0.091 0.000 0.961 366 F CB 2.136 41.076 39.000 -0.101 0.000 1.239 366 F HN 0.821 nan 8.300 nan 0.000 0.448 367 T N 6.474 120.574 114.554 -0.757 0.000 2.876 367 T HA 0.656 5.007 4.350 0.002 0.000 0.289 367 T C -1.103 173.133 174.700 -0.773 0.000 1.014 367 T CA -0.621 61.123 62.100 -0.594 0.000 0.986 367 T CB 1.814 70.407 68.868 -0.457 0.000 1.021 367 T HN 0.497 nan 8.240 nan 0.000 0.458 368 L N 2.456 123.360 121.223 -0.531 0.000 2.356 368 L HA 0.550 4.891 4.340 0.002 0.000 0.277 368 L C -0.803 175.605 176.870 -0.770 0.000 0.996 368 L CA -0.891 53.559 54.840 -0.650 0.000 0.822 368 L CB 1.799 43.475 42.059 -0.637 0.000 1.256 368 L HN 0.582 nan 8.230 nan 0.000 0.413 369 D N 2.087 122.065 120.400 -0.704 0.000 2.414 369 D HA 0.300 4.941 4.640 0.002 0.000 0.232 369 D C -0.055 175.996 176.300 -0.414 0.000 1.070 369 D CA -0.306 53.468 54.000 -0.376 0.000 0.839 369 D CB 0.881 41.519 40.800 -0.270 0.000 1.079 369 D HN 0.219 nan 8.370 nan 0.000 0.521 370 F N 2.298 122.270 119.950 0.036 0.000 2.732 370 F HA 0.294 4.822 4.527 0.002 0.000 0.303 370 F C 2.148 177.997 175.800 0.082 0.000 1.110 370 F CA 0.086 58.085 58.000 -0.002 0.000 1.355 370 F CB -0.047 38.911 39.000 -0.069 0.000 1.081 370 F HN 0.598 nan 8.300 nan 0.000 0.565 371 G N 1.305 110.229 108.800 0.206 0.000 2.952 371 G HA2 -0.508 3.453 3.960 0.002 0.000 0.346 371 G HA3 -0.508 3.453 3.960 0.002 0.000 0.346 371 G C 1.076 176.076 174.900 0.168 0.000 1.191 371 G CA 1.406 46.602 45.100 0.160 0.000 0.961 371 G HN 0.322 nan 8.290 nan 0.000 0.588 372 D N -0.716 119.787 120.400 0.170 0.000 2.183 372 D HA 0.125 4.766 4.640 0.002 0.000 0.203 372 D C 1.901 178.323 176.300 0.203 0.000 0.969 372 D CA 1.202 55.294 54.000 0.155 0.000 0.842 372 D CB -0.196 40.681 40.800 0.129 0.000 0.957 372 D HN 0.419 nan 8.370 nan 0.000 0.484 373 Y N 1.575 121.946 120.300 0.118 0.000 1.979 373 Y HA -0.237 4.314 4.550 0.002 0.000 0.262 373 Y C 1.113 177.067 175.900 0.090 0.000 1.142 373 Y CA 1.633 59.796 58.100 0.104 0.000 1.096 373 Y CB -0.193 38.337 38.460 0.116 0.000 0.958 373 Y HN 0.046 nan 8.280 nan 0.000 0.484 374 Q N -0.262 119.687 119.800 0.247 0.000 2.552 374 Q HA 0.410 4.752 4.340 0.002 0.000 0.289 374 Q C -1.575 174.503 176.000 0.130 0.000 1.097 374 Q CA -1.061 54.819 55.803 0.129 0.000 0.812 374 Q CB 1.771 30.627 28.738 0.197 0.000 1.460 374 Q HN 0.109 nan 8.270 nan 0.000 0.452 375 D N -0.192 120.254 120.400 0.076 0.000 2.253 375 D HA 0.544 5.185 4.640 0.002 0.000 0.249 375 D C -0.044 176.268 176.300 0.020 0.000 1.049 375 D CA 1.219 55.234 54.000 0.025 0.000 0.929 375 D CB 1.219 42.022 40.800 0.006 0.000 1.176 375 D HN 0.910 nan 8.370 nan 0.000 0.437 376 G N -0.314 108.422 108.800 -0.107 0.000 2.856 376 G HA2 -0.218 3.744 3.960 0.002 0.000 0.674 376 G HA3 -0.218 3.744 3.960 0.002 0.000 0.674 376 G C -0.726 174.124 174.900 -0.084 0.000 1.519 376 G CA -0.575 44.417 45.100 -0.180 0.000 0.940 376 G HN 0.273 nan 8.290 nan 0.000 0.564 377 Y N -0.921 119.439 120.300 0.099 0.000 2.707 377 Y HA 0.675 5.226 4.550 0.002 0.000 0.409 377 Y C 0.622 176.652 175.900 0.217 0.000 1.343 377 Y CA -0.268 57.879 58.100 0.078 0.000 1.663 377 Y CB 0.249 38.681 38.460 -0.048 0.000 1.678 377 Y HN 0.821 nan 8.280 nan 0.000 0.687 378 Y N 0.246 120.668 120.300 0.203 0.000 2.422 378 Y HA 0.452 5.003 4.550 0.002 0.000 0.344 378 Y C -0.907 175.053 175.900 0.102 0.000 1.097 378 Y CA -0.964 57.245 58.100 0.182 0.000 1.307 378 Y CB 0.909 39.475 38.460 0.177 0.000 1.102 378 Y HN 0.368 nan 8.280 nan 0.000 0.520 379 S N 4.841 120.391 115.700 -0.251 0.000 2.475 379 S HA 0.888 5.359 4.470 0.002 0.000 0.298 379 S C -0.879 173.531 174.600 -0.316 0.000 1.119 379 S CA -0.222 57.826 58.200 -0.253 0.000 1.085 379 S CB 0.544 63.688 63.200 -0.092 0.000 1.028 379 S HN 0.819 nan 8.310 nan 0.000 0.489 380 V N 2.664 122.448 119.914 -0.215 0.000 3.102 380 V HA 0.648 4.769 4.120 0.002 0.000 0.312 380 V C -0.810 175.275 176.094 -0.016 0.000 1.135 380 V CA -1.061 61.168 62.300 -0.118 0.000 1.022 380 V CB 1.688 33.454 31.823 -0.095 0.000 1.056 380 V HN 0.845 nan 8.190 nan 0.000 0.436 381 Q N 1.024 120.830 119.800 0.010 0.000 2.303 381 Q HA 0.657 4.999 4.340 0.002 0.000 0.257 381 Q C -0.703 175.321 176.000 0.040 0.000 0.941 381 Q CA -0.011 55.807 55.803 0.025 0.000 0.931 381 Q CB 1.427 30.179 28.738 0.024 0.000 1.215 381 Q HN 1.145 nan 8.270 nan 0.000 0.437 382 T N 0.768 115.346 114.554 0.040 0.000 2.886 382 T HA 0.219 4.570 4.350 0.002 0.000 0.330 382 T C 0.237 174.955 174.700 0.031 0.000 1.488 382 T CA 0.006 62.130 62.100 0.040 0.000 1.054 382 T CB 1.385 70.272 68.868 0.032 0.000 1.348 382 T HN 0.637 nan 8.240 nan 0.000 0.489 383 T N -0.118 114.455 114.554 0.031 0.000 3.086 383 T HA 0.343 4.694 4.350 0.002 0.000 0.250 383 T C 0.637 175.348 174.700 0.018 0.000 1.074 383 T CA 0.159 62.274 62.100 0.025 0.000 0.988 383 T CB -0.097 68.787 68.868 0.027 0.000 0.988 383 T HN 0.689 nan 8.240 nan 0.000 0.530 384 E N 0.518 120.721 120.200 0.005 0.000 2.558 384 E HA 0.299 4.650 4.350 0.002 0.000 0.205 384 E C 1.956 178.460 176.600 -0.159 0.000 1.006 384 E CA -0.242 56.139 56.400 -0.032 0.000 0.961 384 E CB 0.175 29.908 29.700 0.055 0.000 1.044 384 E HN 0.557 nan 8.360 nan 0.000 0.465 385 G N 1.766 110.514 108.800 -0.088 0.000 2.507 385 G HA2 -0.366 3.596 3.960 0.002 0.000 0.221 385 G HA3 -0.366 3.596 3.960 0.002 0.000 0.221 385 G C 1.528 176.384 174.900 -0.073 0.000 1.119 385 G CA 1.128 46.196 45.100 -0.052 0.000 0.751 385 G HN 0.200 nan 8.290 nan 0.000 0.574 386 E N 0.278 120.447 120.200 -0.050 0.000 2.046 386 E HA -0.074 4.277 4.350 0.002 0.000 0.190 386 E C 2.650 179.183 176.600 -0.112 0.000 0.982 386 E CA 1.249 57.629 56.400 -0.033 0.000 0.800 386 E CB -0.258 29.437 29.700 -0.009 0.000 0.756 386 E HN 0.404 nan 8.360 nan 0.000 0.449 387 Q N 0.276 119.988 119.800 -0.147 0.000 2.020 387 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 387 Q C 2.321 178.105 176.000 -0.361 0.000 0.982 387 Q CA 1.811 57.524 55.803 -0.151 0.000 0.838 387 Q CB -0.367 28.372 28.738 0.001 0.000 0.899 387 Q HN 0.391 nan 8.270 nan 0.000 0.423 388 I N 0.309 120.442 120.570 -0.729 0.000 2.163 388 I HA -0.341 3.830 4.170 0.002 0.000 0.243 388 I C 2.235 177.886 176.117 -0.776 0.000 1.085 388 I CA 1.205 61.845 61.300 -1.100 0.000 1.347 388 I CB -0.629 36.423 38.000 -1.579 0.000 1.044 388 I HN 0.206 nan 8.210 nan 0.000 0.408 389 A N 0.172 122.666 122.820 -0.543 0.000 1.883 389 A HA -0.312 4.009 4.320 0.002 0.000 0.217 389 A C 2.341 179.774 177.584 -0.252 0.000 1.186 389 A CA 2.111 54.035 52.037 -0.187 0.000 0.624 389 A CB -0.833 18.317 19.000 0.251 0.000 0.822 389 A HN 0.547 nan 8.150 nan 0.000 0.444 390 Q N -1.088 118.608 119.800 -0.174 0.000 2.124 390 Q HA -0.163 4.179 4.340 0.002 0.000 0.202 390 Q C 1.959 177.816 176.000 -0.238 0.000 0.977 390 Q CA 1.510 57.229 55.803 -0.140 0.000 0.850 390 Q CB -0.216 28.465 28.738 -0.095 0.000 0.901 390 Q HN 0.530 nan 8.270 nan 0.000 0.429 391 L N 0.681 121.718 121.223 -0.310 0.000 1.976 391 L HA -0.184 4.158 4.340 0.002 0.000 0.209 391 L C 2.107 178.688 176.870 -0.481 0.000 1.071 391 L CA 1.709 56.304 54.840 -0.409 0.000 0.746 391 L CB -0.476 41.396 42.059 -0.312 0.000 0.890 391 L HN 0.322 nan 8.230 nan 0.000 0.432 392 I N -0.635 119.686 120.570 -0.414 0.000 2.163 392 I HA -0.357 3.814 4.170 0.002 0.000 0.243 392 I C 2.584 178.453 176.117 -0.413 0.000 1.085 392 I CA 1.273 62.335 61.300 -0.396 0.000 1.347 392 I CB -0.723 36.917 38.000 -0.601 0.000 1.044 392 I HN 0.387 nan 8.210 nan 0.000 0.408 393 A N 1.071 123.623 122.820 -0.447 0.000 1.883 393 A HA -0.173 4.148 4.320 0.002 0.000 0.217 393 A C 2.456 180.006 177.584 -0.058 0.000 1.186 393 A CA 2.129 54.073 52.037 -0.156 0.000 0.624 393 A CB -1.532 17.507 19.000 0.064 0.000 0.822 393 A HN 0.470 nan 8.150 nan 0.000 0.444 394 G N -1.650 107.072 108.800 -0.130 0.000 2.459 394 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 394 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 394 G C 1.552 176.454 174.900 0.004 0.000 1.183 394 G CA 1.158 46.199 45.100 -0.097 0.000 0.776 394 G HN 0.636 nan 8.290 nan 0.000 0.552 395 Y N 0.396 120.659 120.300 -0.060 0.000 2.128 395 Y HA -0.127 4.425 4.550 0.002 0.000 0.284 395 Y C 2.885 178.768 175.900 -0.028 0.000 1.154 395 Y CA 0.556 58.627 58.100 -0.048 0.000 1.149 395 Y CB -0.136 38.283 38.460 -0.068 0.000 0.976 395 Y HN 0.115 nan 8.280 nan 0.000 0.505 396 I N -0.078 120.572 120.570 0.134 0.000 2.361 396 I HA -0.311 3.860 4.170 0.002 0.000 0.251 396 I C 1.691 177.868 176.117 0.101 0.000 1.133 396 I CA 1.133 62.495 61.300 0.102 0.000 1.413 396 I CB -0.383 37.681 38.000 0.106 0.000 1.073 396 I HN 0.277 nan 8.210 nan 0.000 0.424 397 D N 0.981 121.438 120.400 0.095 0.000 2.144 397 D HA -0.133 4.509 4.640 0.002 0.000 0.199 397 D C 2.216 178.556 176.300 0.067 0.000 0.984 397 D CA 1.326 55.373 54.000 0.079 0.000 0.834 397 D CB -0.087 40.752 40.800 0.066 0.000 0.955 397 D HN 0.352 nan 8.370 nan 0.000 0.465 398 I N 0.604 121.219 120.570 0.076 0.000 2.439 398 I HA -0.175 3.997 4.170 0.002 0.000 0.251 398 I C 2.298 178.444 176.117 0.049 0.000 1.139 398 I CA 0.434 61.772 61.300 0.063 0.000 1.438 398 I CB -0.066 37.983 38.000 0.081 0.000 1.085 398 I HN -0.032 nan 8.210 nan 0.000 0.427 399 I N 0.115 120.715 120.570 0.052 0.000 2.179 399 I HA -0.221 3.950 4.170 0.002 0.000 0.242 399 I C 1.634 177.772 176.117 0.035 0.000 1.088 399 I CA 0.698 62.020 61.300 0.037 0.000 1.357 399 I CB -0.246 37.777 38.000 0.039 0.000 1.051 399 I HN 0.161 nan 8.210 nan 0.000 0.409 400 L N 0.000 121.249 121.223 0.043 0.000 2.949 400 L HA 0.000 4.341 4.340 0.002 0.000 0.249 400 L CA 0.000 54.862 54.840 0.037 0.000 0.813 400 L CB 0.000 42.084 42.059 0.042 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502