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 1gs0_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESQLDLRVQE LLKLICNVQT MEEMMIEMKY DTKRAPLGKL TVAQIKAGYQ DATA SEQUENCE SLKKIEDCIR AGQHGRALVE ACNEFYTRIP HDFGLSIPPV IRTEKELSDK DATA SEQUENCE VKLLEALGDI EIALKLVKXX XXXXEHPLDQ HYRNLHCALR PLDHESNEFK DATA SEQUENCE VISQYLQSTH APTHKDYTMT LLDVFEVEKE GEKEAFREDL PNRMLLWHGS DATA SEQUENCE RLSNWVGILS HGLRVAPPEA PITGYMFGKG IYFADMSSKS ANYCFASRLK DATA SEQUENCE NTGLLLLSEV ALGQCNELLE ANPKAQGLLR GKHSTKGMGK MAPSPAHFIT DATA SEQUENCE LNGSTVPLGP ASDTGILNPE GYTLNYNEFI VYSPNQVRMR YLLKIQFNFL DATA SEQUENCE Q 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.697 176.600 0.162 0.000 1.382 207 E CA 0.000 56.472 56.400 0.121 0.000 0.976 207 E CB 0.000 29.773 29.700 0.122 0.000 0.812 208 S N 1.267 117.120 115.700 0.255 0.000 2.579 208 S HA 0.474 4.943 4.470 -0.002 0.000 0.272 208 S C -1.528 173.040 174.600 -0.053 0.000 1.141 208 S CA -0.864 57.385 58.200 0.081 0.000 0.843 208 S CB 1.964 65.219 63.200 0.092 0.000 1.122 208 S HN 0.425 nan 8.310 nan 0.000 0.468 209 Q N 1.138 120.902 119.800 -0.059 0.000 2.342 209 Q HA 0.731 5.070 4.340 -0.002 0.000 0.267 209 Q C -1.322 174.610 176.000 -0.115 0.000 1.038 209 Q CA -0.424 55.324 55.803 -0.092 0.000 0.832 209 Q CB 2.087 30.793 28.738 -0.053 0.000 1.323 209 Q HN 0.637 nan 8.270 nan 0.000 0.448 210 L N 0.734 121.872 121.223 -0.141 0.000 2.506 210 L HA 0.282 4.621 4.340 -0.002 0.000 0.257 210 L C -0.246 176.549 176.870 -0.124 0.000 0.964 210 L CA -1.049 53.689 54.840 -0.171 0.000 0.836 210 L CB 2.259 44.162 42.059 -0.259 0.000 1.384 210 L HN 0.545 nan 8.230 nan 0.000 0.410 211 D N 1.657 121.997 120.400 -0.099 0.000 2.629 211 D HA -0.046 4.593 4.640 -0.002 0.000 0.228 211 D C 1.107 177.385 176.300 -0.036 0.000 1.127 211 D CA 0.497 54.465 54.000 -0.053 0.000 0.855 211 D CB 1.081 41.865 40.800 -0.026 0.000 1.180 211 D HN 0.464 nan 8.370 nan 0.000 0.484 212 L N 3.765 124.972 121.223 -0.026 0.000 2.129 212 L HA -0.243 4.095 4.340 -0.002 0.000 0.212 212 L C 2.584 179.476 176.870 0.036 0.000 1.087 212 L CA 1.279 56.113 54.840 -0.010 0.000 0.757 212 L CB -0.341 41.711 42.059 -0.011 0.000 0.896 212 L HN 0.371 nan 8.230 nan 0.000 0.434 213 R N -0.370 120.178 120.500 0.079 0.000 2.073 213 R HA -0.120 4.218 4.340 -0.002 0.000 0.234 213 R C 2.203 178.686 176.300 0.304 0.000 1.134 213 R CA 1.315 57.545 56.100 0.216 0.000 0.952 213 R CB -0.871 29.548 30.300 0.198 0.000 0.850 213 R HN 0.117 nan 8.270 nan 0.000 0.433 214 V N 1.289 121.345 119.914 0.236 0.000 2.594 214 V HA -0.245 3.874 4.120 -0.002 0.000 0.253 214 V C 2.145 178.208 176.094 -0.051 0.000 1.069 214 V CA 1.701 64.028 62.300 0.045 0.000 1.082 214 V CB -0.585 31.193 31.823 -0.075 0.000 0.680 214 V HN 0.373 nan 8.190 nan 0.000 0.469 215 Q N -0.597 119.184 119.800 -0.031 0.000 2.049 215 Q HA -0.156 4.182 4.340 -0.002 0.000 0.198 215 Q C 2.422 178.419 176.000 -0.006 0.000 0.971 215 Q CA 1.228 57.004 55.803 -0.046 0.000 0.833 215 Q CB -0.173 28.525 28.738 -0.066 0.000 0.896 215 Q HN 0.581 nan 8.270 nan 0.000 0.434 216 E N 1.055 121.270 120.200 0.026 0.000 2.033 216 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 216 E C 2.093 178.705 176.600 0.019 0.000 1.011 216 E CA 0.839 57.265 56.400 0.043 0.000 0.815 216 E CB -0.517 29.233 29.700 0.083 0.000 0.755 216 E HN 0.178 nan 8.360 nan 0.000 0.451 217 L N 1.151 122.360 121.223 -0.024 0.000 1.997 217 L HA -0.217 4.121 4.340 -0.002 0.000 0.216 217 L C 2.365 179.185 176.870 -0.083 0.000 1.074 217 L CA 1.676 56.431 54.840 -0.143 0.000 0.763 217 L CB -0.731 41.026 42.059 -0.504 0.000 0.890 217 L HN 0.106 nan 8.230 nan 0.000 0.434 218 L N -1.030 120.163 121.223 -0.048 0.000 2.046 218 L HA -0.235 4.103 4.340 -0.002 0.000 0.208 218 L C 2.569 179.466 176.870 0.044 0.000 1.077 218 L CA 1.570 56.422 54.840 0.019 0.000 0.747 218 L CB -0.639 41.461 42.059 0.068 0.000 0.896 218 L HN 0.262 nan 8.230 nan 0.000 0.432 219 K N -0.185 120.242 120.400 0.046 0.000 2.152 219 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 219 K C 1.969 178.600 176.600 0.052 0.000 1.048 219 K CA 1.101 57.424 56.287 0.060 0.000 0.933 219 K CB -0.221 32.313 32.500 0.057 0.000 0.721 219 K HN 0.063 nan 8.250 nan 0.000 0.447 220 L N 1.537 122.786 121.223 0.043 0.000 1.988 220 L HA -0.089 4.249 4.340 -0.002 0.000 0.207 220 L C 1.942 178.852 176.870 0.066 0.000 1.071 220 L CA 1.546 56.418 54.840 0.052 0.000 0.744 220 L CB -0.349 41.738 42.059 0.046 0.000 0.893 220 L HN 0.245 nan 8.230 nan 0.000 0.433 221 I N -4.122 116.486 120.570 0.064 0.000 3.428 221 I HA -0.078 4.091 4.170 -0.002 0.000 0.286 221 I C 1.538 177.690 176.117 0.060 0.000 1.287 221 I CA 0.596 61.955 61.300 0.099 0.000 1.396 221 I CB -0.771 37.310 38.000 0.135 0.000 1.062 221 I HN 0.157 nan 8.210 nan 0.000 0.471 222 C N 0.717 120.035 119.300 0.030 0.000 2.780 222 C HA 0.171 4.630 4.460 -0.002 0.000 0.267 222 C C 1.325 176.315 174.990 -0.001 0.000 1.266 222 C CA -0.442 58.565 59.018 -0.019 0.000 1.709 222 C CB -1.604 26.109 27.740 -0.046 0.000 1.975 222 C HN 0.534 nan 8.230 nan 0.000 0.582 223 N N 1.754 120.471 118.700 0.028 0.000 2.374 223 N HA -0.040 4.699 4.740 -0.002 0.000 0.269 223 N C 0.915 176.437 175.510 0.020 0.000 1.310 223 N CA 0.419 53.488 53.050 0.032 0.000 0.877 223 N CB 0.906 39.417 38.487 0.041 0.000 1.096 223 N HN 0.194 nan 8.380 nan 0.000 0.484 224 V N 3.390 123.314 119.914 0.016 0.000 2.719 224 V HA -0.176 3.943 4.120 -0.002 0.000 0.252 224 V C 2.308 178.408 176.094 0.010 0.000 1.065 224 V CA 1.204 63.509 62.300 0.008 0.000 1.086 224 V CB -0.446 31.383 31.823 0.010 0.000 0.700 224 V HN 0.637 nan 8.190 nan 0.000 0.467 225 Q N 1.084 120.893 119.800 0.015 0.000 1.967 225 Q HA -0.221 4.117 4.340 -0.002 0.000 0.202 225 Q C 2.438 178.445 176.000 0.012 0.000 0.985 225 Q CA 2.893 58.704 55.803 0.013 0.000 0.839 225 Q CB -1.236 27.512 28.738 0.017 0.000 0.906 225 Q HN 0.518 nan 8.270 nan 0.000 0.423 226 T N -0.553 114.012 114.554 0.019 0.000 2.721 226 T HA -0.239 4.109 4.350 -0.002 0.000 0.268 226 T C 1.789 176.495 174.700 0.010 0.000 1.038 226 T CA 2.092 64.205 62.100 0.022 0.000 1.145 226 T CB -0.230 68.662 68.868 0.039 0.000 0.858 226 T HN 0.393 nan 8.240 nan 0.000 0.459 227 M N 0.120 119.723 119.600 0.005 0.000 2.117 227 M HA -0.062 4.416 4.480 -0.002 0.000 0.262 227 M C 2.362 178.650 176.300 -0.020 0.000 1.065 227 M CA 2.229 57.521 55.300 -0.013 0.000 1.114 227 M CB -0.314 32.276 32.600 -0.017 0.000 1.361 227 M HN 0.359 nan 8.290 nan 0.000 0.408 228 E N 0.725 120.920 120.200 -0.008 0.000 2.031 228 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 228 E C 1.680 178.275 176.600 -0.008 0.000 0.994 228 E CA 1.671 58.069 56.400 -0.004 0.000 0.800 228 E CB 0.019 29.719 29.700 0.001 0.000 0.752 228 E HN 0.451 nan 8.360 nan 0.000 0.447 229 E N 0.253 120.449 120.200 -0.007 0.000 2.065 229 E HA -0.299 4.050 4.350 -0.002 0.000 0.201 229 E C 2.157 178.744 176.600 -0.022 0.000 1.016 229 E CA 1.703 58.096 56.400 -0.011 0.000 0.818 229 E CB -0.331 29.367 29.700 -0.003 0.000 0.749 229 E HN 0.406 nan 8.360 nan 0.000 0.453 230 M N 0.133 119.718 119.600 -0.025 0.000 2.082 230 M HA -0.242 4.237 4.480 -0.002 0.000 0.258 230 M C 2.034 178.290 176.300 -0.073 0.000 1.069 230 M CA 1.521 56.793 55.300 -0.048 0.000 1.102 230 M CB 0.025 32.597 32.600 -0.046 0.000 1.336 230 M HN 0.111 nan 8.290 nan 0.000 0.404 231 M N 0.253 119.813 119.600 -0.065 0.000 2.132 231 M HA -0.119 4.359 4.480 -0.002 0.000 0.263 231 M C 2.150 178.440 176.300 -0.016 0.000 1.065 231 M CA 1.633 56.895 55.300 -0.064 0.000 1.122 231 M CB -1.250 31.325 32.600 -0.040 0.000 1.365 231 M HN 0.395 nan 8.290 nan 0.000 0.411 232 I N -0.093 120.469 120.570 -0.014 0.000 2.163 232 I HA -0.299 3.869 4.170 -0.002 0.000 0.243 232 I C 2.369 178.453 176.117 -0.055 0.000 1.085 232 I CA 1.367 62.647 61.300 -0.034 0.000 1.347 232 I CB -0.522 37.458 38.000 -0.033 0.000 1.044 232 I HN 0.409 nan 8.210 nan 0.000 0.408 233 E N 0.913 121.081 120.200 -0.053 0.000 2.401 233 E HA -0.186 4.163 4.350 -0.002 0.000 0.199 233 E C 1.776 178.328 176.600 -0.081 0.000 1.023 233 E CA 0.785 57.149 56.400 -0.059 0.000 0.859 233 E CB 0.097 29.763 29.700 -0.057 0.000 0.780 233 E HN 0.490 nan 8.360 nan 0.000 0.523 234 M N 0.034 119.578 119.600 -0.092 0.000 2.475 234 M HA 0.107 4.585 4.480 -0.002 0.000 0.261 234 M C -0.150 176.089 176.300 -0.102 0.000 1.177 234 M CA -0.008 55.228 55.300 -0.106 0.000 0.979 234 M CB 0.776 33.292 32.600 -0.140 0.000 1.482 234 M HN -0.139 nan 8.290 nan 0.000 0.484 235 K N -0.630 119.701 120.400 -0.115 0.000 3.281 235 K HA -0.215 4.104 4.320 -0.002 0.000 0.295 235 K C -0.758 175.648 176.600 -0.324 0.000 1.233 235 K CA 0.809 56.971 56.287 -0.208 0.000 0.866 235 K CB -2.327 30.063 32.500 -0.184 0.000 1.265 235 K HN 0.465 nan 8.250 nan 0.000 0.482 236 Y N 1.769 121.849 120.300 -0.366 0.000 2.316 236 Y HA 0.245 4.793 4.550 -0.003 0.000 0.331 236 Y C 0.381 176.121 175.900 -0.266 0.000 1.083 236 Y CA -1.105 56.755 58.100 -0.400 0.000 1.206 236 Y CB 0.942 39.211 38.460 -0.318 0.000 1.195 236 Y HN -0.017 nan 8.280 nan 0.000 0.497 237 D N 3.873 123.739 120.400 -0.890 0.000 2.435 237 D HA 0.107 4.745 4.640 -0.002 0.000 0.230 237 D C 0.619 176.588 176.300 -0.550 0.000 1.215 237 D CA 0.319 53.969 54.000 -0.584 0.000 0.947 237 D CB 0.676 41.203 40.800 -0.455 0.000 1.048 237 D HN 0.743 nan 8.370 nan 0.000 0.512 238 T N 2.655 117.058 114.554 -0.252 0.000 2.951 238 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 238 T C 1.802 176.449 174.700 -0.089 0.000 1.073 238 T CA 0.650 62.701 62.100 -0.082 0.000 1.134 238 T CB 0.283 69.156 68.868 0.009 0.000 0.884 238 T HN 0.286 nan 8.240 nan 0.000 0.479 239 K N 1.500 121.832 120.400 -0.113 0.000 1.973 239 K HA 0.048 4.366 4.320 -0.002 0.000 0.210 239 K C 2.245 178.790 176.600 -0.091 0.000 1.045 239 K CA 0.956 57.193 56.287 -0.084 0.000 0.937 239 K CB -0.359 32.092 32.500 -0.081 0.000 0.721 239 K HN 0.158 nan 8.250 nan 0.000 0.438 240 R N 0.512 120.937 120.500 -0.125 0.000 2.339 240 R HA -0.001 4.338 4.340 -0.002 0.000 0.199 240 R C -0.198 176.032 176.300 -0.117 0.000 1.018 240 R CA 0.465 56.497 56.100 -0.113 0.000 1.036 240 R CB 0.194 30.421 30.300 -0.123 0.000 0.899 240 R HN 0.159 nan 8.270 nan 0.000 0.473 241 A N 0.877 123.618 122.820 -0.132 0.000 3.464 241 A HA 0.299 4.618 4.320 -0.002 0.000 0.243 241 A C -2.599 174.980 177.584 -0.010 0.000 1.100 241 A CA -1.139 50.847 52.037 -0.084 0.000 0.957 241 A CB 0.481 19.394 19.000 -0.145 0.000 1.340 241 A HN 0.031 nan 8.150 nan 0.000 0.645 242 P HA -0.080 nan 4.420 nan 0.000 0.264 242 P C 1.173 178.504 177.300 0.051 0.000 1.156 242 P CA 0.401 63.511 63.100 0.017 0.000 0.756 242 P CB 0.512 32.214 31.700 0.004 0.000 0.764 243 L N 2.815 124.073 121.223 0.058 0.000 2.046 243 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 243 L C 2.549 179.431 176.870 0.019 0.000 1.077 243 L CA 1.909 56.777 54.840 0.046 0.000 0.747 243 L CB -1.116 40.956 42.059 0.021 0.000 0.896 243 L HN 0.587 nan 8.230 nan 0.000 0.432 244 G N -0.269 108.540 108.800 0.015 0.000 2.527 244 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.219 244 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.219 244 G C 1.551 176.458 174.900 0.012 0.000 1.117 244 G CA 0.524 45.631 45.100 0.011 0.000 0.759 244 G HN 0.218 nan 8.290 nan 0.000 0.556 245 K N -0.639 119.770 120.400 0.016 0.000 2.358 245 K HA 0.208 4.527 4.320 -0.002 0.000 0.200 245 K C 0.442 177.053 176.600 0.017 0.000 1.030 245 K CA -0.648 55.648 56.287 0.015 0.000 1.097 245 K CB 0.349 32.858 32.500 0.013 0.000 0.862 245 K HN 0.311 nan 8.250 nan 0.000 0.534 246 L N 3.151 124.385 121.223 0.017 0.000 2.534 246 L HA 0.023 4.361 4.340 -0.002 0.000 0.271 246 L C 0.119 176.992 176.870 0.005 0.000 1.178 246 L CA 0.683 55.530 54.840 0.011 0.000 0.907 246 L CB 0.253 42.307 42.059 -0.008 0.000 1.164 246 L HN 0.191 nan 8.230 nan 0.000 0.482 247 T N 1.471 116.031 114.554 0.010 0.000 2.918 247 T HA 0.396 4.745 4.350 -0.002 0.000 0.286 247 T C 1.187 175.897 174.700 0.017 0.000 1.026 247 T CA -0.484 61.624 62.100 0.014 0.000 1.031 247 T CB 1.433 70.311 68.868 0.018 0.000 1.046 247 T HN 0.314 nan 8.240 nan 0.000 0.479 248 V N 2.209 122.135 119.914 0.020 0.000 2.546 248 V HA -0.123 3.996 4.120 -0.002 0.000 0.254 248 V C 2.978 179.098 176.094 0.044 0.000 1.076 248 V CA 2.240 64.558 62.300 0.030 0.000 1.087 248 V CB -1.643 30.198 31.823 0.031 0.000 0.674 248 V HN 1.048 nan 8.190 nan 0.000 0.470 249 A N -0.567 122.275 122.820 0.038 0.000 1.929 249 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 249 A C 2.220 179.834 177.584 0.049 0.000 1.176 249 A CA 1.321 53.384 52.037 0.043 0.000 0.628 249 A CB -0.307 18.713 19.000 0.034 0.000 0.816 249 A HN 0.610 nan 8.150 nan 0.000 0.444 250 Q N -0.186 119.637 119.800 0.038 0.000 2.050 250 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 250 Q C 2.037 178.062 176.000 0.042 0.000 0.980 250 Q CA 1.558 57.381 55.803 0.034 0.000 0.840 250 Q CB -0.408 28.343 28.738 0.023 0.000 0.898 250 Q HN 0.708 nan 8.270 nan 0.000 0.424 251 I N 1.201 121.796 120.570 0.043 0.000 2.099 251 I HA -0.333 3.836 4.170 -0.002 0.000 0.239 251 I C 2.604 178.818 176.117 0.161 0.000 1.066 251 I CA 1.438 62.772 61.300 0.057 0.000 1.324 251 I CB -0.417 37.627 38.000 0.072 0.000 1.037 251 I HN 0.198 nan 8.210 nan 0.000 0.401 252 K N 1.234 121.749 120.400 0.192 0.000 2.160 252 K HA -0.246 4.073 4.320 -0.002 0.000 0.206 252 K C 2.096 178.813 176.600 0.195 0.000 1.047 252 K CA 1.566 57.990 56.287 0.229 0.000 0.930 252 K CB -0.100 32.474 32.500 0.123 0.000 0.720 252 K HN 0.360 nan 8.250 nan 0.000 0.450 253 A N 0.729 123.627 122.820 0.129 0.000 1.858 253 A HA -0.068 4.250 4.320 -0.002 0.000 0.216 253 A C 2.405 180.069 177.584 0.134 0.000 1.190 253 A CA 1.863 53.963 52.037 0.106 0.000 0.617 253 A CB -1.358 17.682 19.000 0.067 0.000 0.827 253 A HN 0.539 nan 8.150 nan 0.000 0.443 254 G N -1.643 107.227 108.800 0.118 0.000 2.446 254 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 254 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 254 G C 1.469 176.486 174.900 0.195 0.000 1.168 254 G CA 1.295 46.498 45.100 0.171 0.000 0.771 254 G HN 0.497 nan 8.290 nan 0.000 0.551 255 Y N 1.096 121.479 120.300 0.139 0.000 2.151 255 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 255 Y C 3.240 179.177 175.900 0.062 0.000 1.166 255 Y CA 1.913 60.068 58.100 0.091 0.000 1.163 255 Y CB -0.394 38.111 38.460 0.074 0.000 0.974 255 Y HN 0.313 nan 8.280 nan 0.000 0.511 256 Q N -1.109 118.831 119.800 0.233 0.000 2.124 256 Q HA -0.159 4.179 4.340 -0.002 0.000 0.202 256 Q C 2.392 178.451 176.000 0.099 0.000 0.977 256 Q CA 1.637 57.523 55.803 0.138 0.000 0.850 256 Q CB -0.291 28.513 28.738 0.110 0.000 0.901 256 Q HN 0.341 nan 8.270 nan 0.000 0.429 257 S N 1.047 116.821 115.700 0.123 0.000 2.368 257 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 257 S C 1.947 176.534 174.600 -0.022 0.000 1.030 257 S CA 0.882 59.141 58.200 0.099 0.000 0.999 257 S CB -0.214 63.134 63.200 0.246 0.000 0.844 257 S HN 0.274 nan 8.310 nan 0.000 0.459 258 L N 1.153 122.323 121.223 -0.088 0.000 2.012 258 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 258 L C 2.526 179.337 176.870 -0.099 0.000 1.073 258 L CA 1.508 56.213 54.840 -0.225 0.000 0.748 258 L CB -0.518 41.410 42.059 -0.217 0.000 0.891 258 L HN 0.266 nan 8.230 nan 0.000 0.431 259 K N 0.880 121.277 120.400 -0.005 0.000 2.020 259 K HA -0.229 4.089 4.320 -0.002 0.000 0.212 259 K C 2.022 178.613 176.600 -0.016 0.000 1.050 259 K CA 1.685 57.979 56.287 0.011 0.000 0.929 259 K CB -0.062 32.465 32.500 0.045 0.000 0.714 259 K HN 0.116 nan 8.250 nan 0.000 0.443 260 K N 0.135 120.527 120.400 -0.014 0.000 2.074 260 K HA -0.149 4.169 4.320 -0.002 0.000 0.209 260 K C 2.135 178.704 176.600 -0.052 0.000 1.048 260 K CA 1.964 58.239 56.287 -0.020 0.000 0.926 260 K CB -0.298 32.199 32.500 -0.005 0.000 0.713 260 K HN 0.232 nan 8.250 nan 0.000 0.444 261 I N 0.968 121.485 120.570 -0.089 0.000 2.252 261 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 261 I C 2.647 178.693 176.117 -0.119 0.000 1.102 261 I CA 1.205 62.426 61.300 -0.131 0.000 1.385 261 I CB -0.281 37.593 38.000 -0.210 0.000 1.064 261 I HN 0.278 nan 8.210 nan 0.000 0.414 262 E N 1.182 121.325 120.200 -0.095 0.000 2.110 262 E HA -0.260 4.088 4.350 -0.002 0.000 0.193 262 E C 1.593 178.165 176.600 -0.046 0.000 0.988 262 E CA 1.406 57.766 56.400 -0.067 0.000 0.804 262 E CB 0.069 29.748 29.700 -0.035 0.000 0.745 262 E HN 0.425 nan 8.360 nan 0.000 0.458 263 D N 0.270 120.647 120.400 -0.037 0.000 2.097 263 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 263 D C 2.095 178.377 176.300 -0.030 0.000 0.989 263 D CA 1.240 55.226 54.000 -0.022 0.000 0.827 263 D CB -0.499 40.292 40.800 -0.014 0.000 0.966 263 D HN 0.317 nan 8.370 nan 0.000 0.456 264 C N 0.887 120.154 119.300 -0.055 0.000 2.413 264 C HA -0.113 4.346 4.460 -0.002 0.000 0.278 264 C C 2.917 177.857 174.990 -0.082 0.000 1.224 264 C CA 0.093 59.070 59.018 -0.069 0.000 1.732 264 C CB -1.076 26.597 27.740 -0.111 0.000 2.050 264 C HN 0.345 nan 8.230 nan 0.000 0.463 265 I N 0.687 121.174 120.570 -0.139 0.000 2.185 265 I HA -0.301 3.868 4.170 -0.002 0.000 0.246 265 I C 2.791 178.920 176.117 0.020 0.000 1.088 265 I CA 1.927 63.163 61.300 -0.106 0.000 1.347 265 I CB -0.642 37.296 38.000 -0.103 0.000 1.041 265 I HN 0.391 nan 8.210 nan 0.000 0.415 266 R N 1.496 121.996 120.500 -0.000 0.000 2.083 266 R HA -0.142 4.196 4.340 -0.002 0.000 0.237 266 R C 1.948 178.267 176.300 0.031 0.000 1.137 266 R CA 1.761 57.872 56.100 0.017 0.000 0.951 266 R CB -0.254 30.050 30.300 0.007 0.000 0.851 266 R HN 0.348 nan 8.270 nan 0.000 0.434 267 A N -0.154 122.682 122.820 0.027 0.000 2.310 267 A HA 0.252 4.571 4.320 -0.002 0.000 0.230 267 A C 1.128 178.749 177.584 0.062 0.000 1.294 267 A CA 0.478 52.535 52.037 0.034 0.000 0.898 267 A CB -0.559 18.454 19.000 0.021 0.000 0.917 267 A HN 0.649 nan 8.150 nan 0.000 0.491 268 G N -0.767 108.098 108.800 0.108 0.000 2.244 268 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.274 268 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.274 268 G C 0.202 175.252 174.900 0.250 0.000 1.002 268 G CA 0.626 45.834 45.100 0.179 0.000 0.740 268 G HN 0.662 nan 8.290 nan 0.000 0.516 269 Q N -0.153 119.752 119.800 0.175 0.000 2.472 269 Q HA 0.326 4.665 4.340 -0.002 0.000 0.227 269 Q C 0.220 176.285 176.000 0.109 0.000 1.156 269 Q CA -0.389 55.487 55.803 0.122 0.000 0.924 269 Q CB 0.206 28.967 28.738 0.037 0.000 1.354 269 Q HN 0.601 nan 8.270 nan 0.000 0.525 270 H N 0.460 119.524 119.070 -0.009 0.000 2.507 270 H HA 0.210 4.764 4.556 -0.002 0.000 0.294 270 H C 0.810 176.134 175.328 -0.007 0.000 1.064 270 H CA 0.011 56.053 56.048 -0.011 0.000 1.138 270 H CB 0.606 30.360 29.762 -0.013 0.000 1.515 270 H HN 0.619 nan 8.280 nan 0.000 0.547 271 G N -0.470 108.379 108.800 0.081 0.000 2.882 271 G HA2 0.022 3.980 3.960 -0.002 0.000 0.164 271 G HA3 0.022 3.980 3.960 -0.002 0.000 0.164 271 G C 1.275 176.189 174.900 0.023 0.000 1.429 271 G CA -0.531 44.597 45.100 0.047 0.000 1.059 271 G HN 0.236 nan 8.290 nan 0.000 0.581 272 R N -0.345 120.166 120.500 0.018 0.000 2.105 272 R HA -0.099 4.239 4.340 -0.002 0.000 0.239 272 R C 2.694 178.999 176.300 0.008 0.000 1.135 272 R CA 1.679 57.787 56.100 0.013 0.000 0.967 272 R CB -0.806 29.502 30.300 0.013 0.000 0.861 272 R HN 0.415 nan 8.270 nan 0.000 0.442 273 A N 1.333 124.157 122.820 0.006 0.000 1.873 273 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 273 A C 2.108 179.683 177.584 -0.015 0.000 1.193 273 A CA 1.512 53.548 52.037 -0.002 0.000 0.629 273 A CB -0.705 18.294 19.000 -0.002 0.000 0.826 273 A HN 0.356 nan 8.150 nan 0.000 0.447 274 L N -0.050 121.155 121.223 -0.031 0.000 2.027 274 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 274 L C 2.457 179.309 176.870 -0.030 0.000 1.074 274 L CA 2.018 56.821 54.840 -0.062 0.000 0.745 274 L CB -0.649 41.339 42.059 -0.117 0.000 0.898 274 L HN 0.173 nan 8.230 nan 0.000 0.433 275 V N 0.047 119.957 119.914 -0.006 0.000 2.324 275 V HA -0.345 3.774 4.120 -0.002 0.000 0.250 275 V C 2.514 178.628 176.094 0.034 0.000 1.060 275 V CA 2.239 64.550 62.300 0.019 0.000 1.042 275 V CB -0.829 31.006 31.823 0.020 0.000 0.650 275 V HN 0.535 nan 8.190 nan 0.000 0.450 276 E N 0.230 120.444 120.200 0.023 0.000 2.106 276 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 276 E C 2.329 178.951 176.600 0.037 0.000 0.984 276 E CA 1.205 57.624 56.400 0.031 0.000 0.806 276 E CB -0.322 29.391 29.700 0.022 0.000 0.750 276 E HN 0.628 nan 8.360 nan 0.000 0.458 277 A N 0.874 123.705 122.820 0.018 0.000 1.898 277 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 277 A C 2.416 180.017 177.584 0.029 0.000 1.181 277 A CA 1.063 53.107 52.037 0.012 0.000 0.620 277 A CB -0.742 18.241 19.000 -0.028 0.000 0.819 277 A HN 0.334 nan 8.150 nan 0.000 0.442 278 C N -0.158 119.157 119.300 0.024 0.000 2.453 278 C HA -0.076 4.382 4.460 -0.002 0.000 0.277 278 C C 2.659 177.756 174.990 0.178 0.000 1.262 278 C CA 0.943 59.987 59.018 0.043 0.000 1.718 278 C CB -1.426 26.368 27.740 0.090 0.000 2.031 278 C HN 0.636 nan 8.230 nan 0.000 0.480 279 N N 0.880 119.689 118.700 0.181 0.000 2.061 279 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 279 N C 1.719 177.317 175.510 0.145 0.000 1.030 279 N CA 1.409 54.571 53.050 0.185 0.000 0.856 279 N CB -0.660 37.892 38.487 0.108 0.000 1.023 279 N HN 0.681 nan 8.380 nan 0.000 0.424 280 E N 0.066 120.330 120.200 0.108 0.000 2.023 280 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 280 E C 1.910 178.569 176.600 0.098 0.000 1.003 280 E CA 1.011 57.464 56.400 0.088 0.000 0.809 280 E CB -0.218 29.529 29.700 0.078 0.000 0.755 280 E HN 0.293 nan 8.360 nan 0.000 0.449 281 F N 0.306 120.228 119.950 -0.046 0.000 2.095 281 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 281 F C 1.884 177.656 175.800 -0.046 0.000 1.104 281 F CA 1.521 59.462 58.000 -0.098 0.000 1.232 281 F CB -0.522 38.337 39.000 -0.235 0.000 0.987 281 F HN 0.101 nan 8.300 nan 0.000 0.475 282 Y N 0.719 120.959 120.300 -0.101 0.000 2.403 282 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 282 Y C 2.603 178.412 175.900 -0.152 0.000 1.143 282 Y CA 1.581 59.572 58.100 -0.182 0.000 1.257 282 Y CB -1.278 37.183 38.460 0.002 0.000 0.984 282 Y HN 0.094 nan 8.280 nan 0.000 0.550 283 T N -0.521 114.056 114.554 0.038 0.000 2.770 283 T HA -0.076 4.273 4.350 -0.002 0.000 0.258 283 T C 2.060 176.729 174.700 -0.051 0.000 1.039 283 T CA 0.819 62.923 62.100 0.007 0.000 1.143 283 T CB 0.023 68.906 68.868 0.025 0.000 0.866 283 T HN 0.148 nan 8.240 nan 0.000 0.428 284 R N 0.928 121.378 120.500 -0.084 0.000 2.083 284 R HA 0.013 4.352 4.340 -0.002 0.000 0.237 284 R C 0.513 176.732 176.300 -0.135 0.000 1.137 284 R CA 0.963 57.010 56.100 -0.089 0.000 0.951 284 R CB -0.424 29.839 30.300 -0.062 0.000 0.851 284 R HN 0.332 nan 8.270 nan 0.000 0.434 285 I N 2.437 122.822 120.570 -0.308 0.000 2.621 285 I HA 0.277 4.446 4.170 -0.002 0.000 0.276 285 I C -2.461 173.616 176.117 -0.068 0.000 1.118 285 I CA -3.490 57.696 61.300 -0.190 0.000 1.159 285 I CB 0.779 38.541 38.000 -0.396 0.000 1.357 285 I HN -0.298 nan 8.210 nan 0.000 0.513 286 P HA -0.009 nan 4.420 nan 0.000 0.258 286 P C -0.579 176.544 177.300 -0.295 0.000 1.172 286 P CA 0.804 63.794 63.100 -0.182 0.000 0.762 286 P CB 0.144 31.663 31.700 -0.302 0.000 0.764 287 H N 1.052 119.967 119.070 -0.258 0.000 2.533 287 H HA 0.328 4.883 4.556 -0.001 0.000 0.343 287 H C -0.104 174.922 175.328 -0.504 0.000 1.160 287 H CA -0.309 55.497 56.048 -0.403 0.000 1.218 287 H CB 0.994 30.498 29.762 -0.431 0.000 1.566 287 H HN 0.282 nan 8.280 nan 0.000 0.522 288 D N 2.800 122.913 120.400 -0.479 0.000 2.473 288 D HA 0.056 4.695 4.640 -0.002 0.000 0.226 288 D C -0.470 175.596 176.300 -0.391 0.000 1.089 288 D CA -0.203 53.592 54.000 -0.343 0.000 0.883 288 D CB 0.088 40.740 40.800 -0.248 0.000 1.029 288 D HN 0.382 nan 8.370 nan 0.000 0.517 289 F N 1.860 121.783 119.950 -0.046 0.000 2.653 289 F HA 0.267 4.794 4.527 -0.000 0.000 0.304 289 F C 1.878 177.649 175.800 -0.049 0.000 1.092 289 F CA 0.276 58.248 58.000 -0.047 0.000 1.279 289 F CB 0.447 39.397 39.000 -0.084 0.000 1.044 289 F HN 0.620 nan 8.300 nan 0.000 0.564 290 G N 1.014 109.857 108.800 0.073 0.000 2.559 290 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.282 290 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.282 290 G C 0.871 175.794 174.900 0.038 0.000 1.177 290 G CA 0.286 45.408 45.100 0.036 0.000 0.960 290 G HN 0.188 nan 8.290 nan 0.000 0.540 291 L N 1.514 122.754 121.223 0.029 0.000 2.590 291 L HA 0.293 4.632 4.340 -0.002 0.000 0.227 291 L C 1.555 178.426 176.870 0.002 0.000 1.099 291 L CA 0.477 55.323 54.840 0.010 0.000 0.872 291 L CB -0.060 41.998 42.059 -0.001 0.000 1.088 291 L HN 0.368 nan 8.230 nan 0.000 0.479 292 S N 0.802 116.511 115.700 0.015 0.000 2.569 292 S HA 0.192 4.661 4.470 -0.002 0.000 0.274 292 S C 0.283 174.824 174.600 -0.098 0.000 1.353 292 S CA -0.148 58.030 58.200 -0.037 0.000 1.023 292 S CB 0.771 63.951 63.200 -0.033 0.000 0.876 292 S HN 0.064 nan 8.310 nan 0.000 0.540 293 I N 3.158 123.632 120.570 -0.161 0.000 2.352 293 I HA 0.210 4.378 4.170 -0.002 0.000 0.290 293 I C -2.026 173.856 176.117 -0.392 0.000 1.036 293 I CA -2.074 59.105 61.300 -0.203 0.000 1.336 293 I CB 0.493 38.406 38.000 -0.144 0.000 1.407 293 I HN 0.362 nan 8.210 nan 0.000 0.497 294 P HA 0.050 nan 4.420 nan 0.000 0.264 294 P C -2.434 174.549 177.300 -0.528 0.000 1.179 294 P CA -0.485 62.098 63.100 -0.861 0.000 0.763 294 P CB -0.199 30.990 31.700 -0.852 0.000 0.806 295 P HA 0.098 nan 4.420 nan 0.000 0.279 295 P C -0.788 176.548 177.300 0.060 0.000 1.239 295 P CA -0.165 62.838 63.100 -0.162 0.000 0.789 295 P CB 0.534 32.156 31.700 -0.130 0.000 0.933 296 V N 5.329 125.262 119.914 0.032 0.000 2.387 296 V HA 0.096 4.214 4.120 -0.002 0.000 0.260 296 V C 0.708 176.807 176.094 0.009 0.000 1.054 296 V CA -0.251 62.083 62.300 0.056 0.000 0.967 296 V CB -0.431 31.404 31.823 0.019 0.000 1.036 296 V HN 0.432 nan 8.190 nan 0.000 0.481 297 I N 7.154 127.714 120.570 -0.017 0.000 2.752 297 I HA 0.079 4.248 4.170 -0.002 0.000 0.286 297 I C 1.231 177.278 176.117 -0.116 0.000 1.180 297 I CA 0.665 61.911 61.300 -0.090 0.000 1.404 297 I CB -0.043 37.835 38.000 -0.204 0.000 1.389 297 I HN 0.751 nan 8.210 nan 0.000 0.549 298 R N 2.946 123.394 120.500 -0.086 0.000 2.534 298 R HA 0.235 4.574 4.340 -0.002 0.000 0.438 298 R C -0.566 175.716 176.300 -0.029 0.000 0.913 298 R CA -0.448 55.588 56.100 -0.106 0.000 1.130 298 R CB 0.146 30.418 30.300 -0.046 0.000 1.611 298 R HN 0.607 nan 8.270 nan 0.000 0.571 299 T N -3.272 111.256 114.554 -0.045 0.000 2.900 299 T HA 0.330 4.678 4.350 -0.002 0.000 0.303 299 T C 0.473 175.140 174.700 -0.055 0.000 1.142 299 T CA -0.893 61.192 62.100 -0.026 0.000 1.007 299 T CB 2.577 71.436 68.868 -0.016 0.000 1.156 299 T HN 0.064 nan 8.240 nan 0.000 0.490 300 E N 0.267 120.439 120.200 -0.047 0.000 2.077 300 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 300 E C 1.721 178.274 176.600 -0.079 0.000 0.989 300 E CA 0.989 57.350 56.400 -0.064 0.000 0.800 300 E CB -0.059 29.611 29.700 -0.050 0.000 0.746 300 E HN 0.599 nan 8.360 nan 0.000 0.452 301 K N 1.355 121.717 120.400 -0.064 0.000 2.113 301 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 301 K C 1.768 178.329 176.600 -0.065 0.000 1.047 301 K CA 1.432 57.681 56.287 -0.063 0.000 0.928 301 K CB -0.023 32.448 32.500 -0.048 0.000 0.716 301 K HN -0.000 nan 8.250 nan 0.000 0.446 302 E N 0.296 120.459 120.200 -0.062 0.000 2.107 302 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 302 E C 2.118 178.655 176.600 -0.105 0.000 0.982 302 E CA 0.723 57.087 56.400 -0.060 0.000 0.809 302 E CB -0.223 29.448 29.700 -0.048 0.000 0.756 302 E HN 0.330 nan 8.360 nan 0.000 0.459 303 L N 0.768 121.910 121.223 -0.135 0.000 2.012 303 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 303 L C 2.645 179.403 176.870 -0.186 0.000 1.073 303 L CA 1.373 56.104 54.840 -0.180 0.000 0.748 303 L CB -0.509 41.453 42.059 -0.161 0.000 0.891 303 L HN 0.135 nan 8.230 nan 0.000 0.431 304 S N -0.441 115.153 115.700 -0.178 0.000 2.383 304 S HA -0.218 4.250 4.470 -0.002 0.000 0.229 304 S C 1.594 176.100 174.600 -0.157 0.000 1.030 304 S CA 1.729 59.799 58.200 -0.216 0.000 1.002 304 S CB -0.202 62.892 63.200 -0.176 0.000 0.829 304 S HN 0.409 nan 8.310 nan 0.000 0.467 305 D N 0.760 121.101 120.400 -0.098 0.000 2.149 305 D HA -0.003 4.635 4.640 -0.002 0.000 0.201 305 D C 2.044 178.314 176.300 -0.049 0.000 0.972 305 D CA 0.791 54.758 54.000 -0.056 0.000 0.835 305 D CB -0.144 40.647 40.800 -0.014 0.000 0.966 305 D HN 0.341 nan 8.370 nan 0.000 0.476 306 K N 0.729 121.094 120.400 -0.059 0.000 2.211 306 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 306 K C 2.149 178.696 176.600 -0.089 0.000 1.050 306 K CA 0.165 56.434 56.287 -0.029 0.000 0.945 306 K CB -0.367 32.048 32.500 -0.142 0.000 0.732 306 K HN 0.087 nan 8.250 nan 0.000 0.451 307 V N 1.562 121.398 119.914 -0.130 0.000 2.427 307 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 307 V C 2.070 178.132 176.094 -0.053 0.000 1.051 307 V CA 1.599 63.843 62.300 -0.094 0.000 1.048 307 V CB -0.277 31.436 31.823 -0.183 0.000 0.666 307 V HN 0.306 nan 8.190 nan 0.000 0.456 308 K N -0.436 119.916 120.400 -0.080 0.000 2.211 308 K HA -0.117 4.201 4.320 -0.002 0.000 0.203 308 K C 1.978 178.525 176.600 -0.087 0.000 1.050 308 K CA 1.016 57.265 56.287 -0.063 0.000 0.945 308 K CB -0.205 32.257 32.500 -0.063 0.000 0.732 308 K HN 0.300 nan 8.250 nan 0.000 0.451 309 L N 1.118 122.284 121.223 -0.095 0.000 2.044 309 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 309 L C 1.729 178.496 176.870 -0.171 0.000 1.075 309 L CA 1.543 56.307 54.840 -0.127 0.000 0.747 309 L CB -0.366 41.654 42.059 -0.065 0.000 0.903 309 L HN 0.089 nan 8.230 nan 0.000 0.435 310 L N -0.556 120.560 121.223 -0.178 0.000 2.083 310 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 310 L C 2.542 179.343 176.870 -0.115 0.000 1.083 310 L CA 1.438 56.125 54.840 -0.255 0.000 0.752 310 L CB -0.514 41.166 42.059 -0.631 0.000 0.899 310 L HN 0.384 nan 8.230 nan 0.000 0.433 311 E N -0.055 120.130 120.200 -0.025 0.000 2.110 311 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 311 E C 2.261 178.828 176.600 -0.055 0.000 0.988 311 E CA 1.209 57.630 56.400 0.035 0.000 0.804 311 E CB -0.042 29.690 29.700 0.054 0.000 0.745 311 E HN 0.482 nan 8.360 nan 0.000 0.458 312 A N 0.532 123.287 122.820 -0.107 0.000 1.873 312 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 312 A C 2.124 179.612 177.584 -0.161 0.000 1.186 312 A CA 0.940 52.893 52.037 -0.140 0.000 0.616 312 A CB -0.617 18.284 19.000 -0.165 0.000 0.823 312 A HN 0.198 nan 8.150 nan 0.000 0.442 313 L N -0.511 120.589 121.223 -0.204 0.000 2.079 313 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 313 L C 2.807 179.592 176.870 -0.142 0.000 1.081 313 L CA 1.111 55.812 54.840 -0.231 0.000 0.752 313 L CB -0.876 40.998 42.059 -0.310 0.000 0.896 313 L HN 0.503 nan 8.230 nan 0.000 0.433 314 G N -0.389 108.355 108.800 -0.094 0.000 2.442 314 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.219 314 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.219 314 G C 1.164 176.000 174.900 -0.108 0.000 1.141 314 G CA 0.952 46.014 45.100 -0.063 0.000 0.763 314 G HN 0.342 nan 8.290 nan 0.000 0.554 315 D N 0.269 120.598 120.400 -0.118 0.000 2.289 315 D HA 0.008 4.647 4.640 -0.002 0.000 0.207 315 D C 2.448 178.684 176.300 -0.106 0.000 0.966 315 D CA 0.031 53.953 54.000 -0.131 0.000 0.868 315 D CB 0.174 40.895 40.800 -0.131 0.000 0.943 315 D HN 0.212 nan 8.370 nan 0.000 0.514 316 I N 1.330 121.837 120.570 -0.105 0.000 2.286 316 I HA -0.150 4.018 4.170 -0.002 0.000 0.245 316 I C 2.400 178.474 176.117 -0.071 0.000 1.104 316 I CA 0.841 62.088 61.300 -0.088 0.000 1.397 316 I CB -0.780 37.154 38.000 -0.109 0.000 1.072 316 I HN 0.011 nan 8.210 nan 0.000 0.417 317 E N 1.780 121.934 120.200 -0.077 0.000 2.070 317 E HA -0.226 4.122 4.350 -0.002 0.000 0.197 317 E C 2.289 178.864 176.600 -0.043 0.000 1.004 317 E CA 1.591 57.959 56.400 -0.053 0.000 0.805 317 E CB -0.232 29.438 29.700 -0.051 0.000 0.744 317 E HN 0.466 nan 8.360 nan 0.000 0.451 318 I N 0.816 121.341 120.570 -0.074 0.000 2.142 318 I HA -0.289 3.880 4.170 -0.002 0.000 0.240 318 I C 2.684 178.791 176.117 -0.017 0.000 1.078 318 I CA 1.174 62.435 61.300 -0.065 0.000 1.343 318 I CB -0.489 37.387 38.000 -0.206 0.000 1.046 318 I HN 0.104 nan 8.210 nan 0.000 0.405 319 A N 1.131 123.929 122.820 -0.036 0.000 1.873 319 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 319 A C 2.314 179.880 177.584 -0.029 0.000 1.193 319 A CA 1.625 53.645 52.037 -0.029 0.000 0.629 319 A CB -1.013 17.965 19.000 -0.037 0.000 0.826 319 A HN 0.387 nan 8.150 nan 0.000 0.447 320 L N -0.610 120.599 121.223 -0.024 0.000 2.012 320 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 320 L C 2.561 179.438 176.870 0.010 0.000 1.073 320 L CA 1.953 56.786 54.840 -0.010 0.000 0.748 320 L CB -0.522 41.532 42.059 -0.008 0.000 0.891 320 L HN 0.480 nan 8.230 nan 0.000 0.431 321 K N 0.603 121.014 120.400 0.018 0.000 2.585 321 K HA -0.160 4.159 4.320 -0.002 0.000 0.194 321 K C 1.739 178.373 176.600 0.057 0.000 1.037 321 K CA 0.730 57.040 56.287 0.038 0.000 0.964 321 K CB 0.140 32.666 32.500 0.043 0.000 0.787 321 K HN 0.328 nan 8.250 nan 0.000 0.488 322 L N -0.424 120.827 121.223 0.048 0.000 2.642 322 L HA 0.138 4.477 4.340 -0.002 0.000 0.233 322 L C 0.355 177.277 176.870 0.087 0.000 1.077 322 L CA -0.028 54.854 54.840 0.069 0.000 0.879 322 L CB 0.903 42.995 42.059 0.056 0.000 1.151 322 L HN -0.173 nan 8.230 nan 0.000 0.495 323 V N 1.954 121.886 119.914 0.031 0.000 3.099 323 V HA 0.208 4.327 4.120 -0.002 0.000 0.387 323 V C -0.185 176.004 176.094 0.159 0.000 1.358 323 V CA 0.299 62.657 62.300 0.096 0.000 1.528 323 V CB -1.141 30.651 31.823 -0.051 0.000 1.342 323 V HN 0.327 nan 8.190 nan 0.000 0.513 332 H N 4.845 123.890 119.070 -0.041 0.000 3.034 332 H HA 0.103 4.657 4.556 -0.003 0.000 0.324 332 H C -1.677 173.593 175.328 -0.097 0.000 1.015 332 H CA -0.951 55.066 56.048 -0.051 0.000 1.429 332 H CB 1.085 30.826 29.762 -0.035 0.000 1.429 332 H HN 0.339 nan 8.280 nan 0.000 0.585 333 P HA -0.235 nan 4.420 nan 0.000 0.216 333 P C 1.893 179.075 177.300 -0.198 0.000 1.167 333 P CA 1.519 64.563 63.100 -0.094 0.000 0.914 333 P CB 0.219 31.907 31.700 -0.019 0.000 0.793 334 L N -0.930 120.384 121.223 0.151 0.000 1.989 334 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 334 L C 2.076 178.972 176.870 0.043 0.000 1.071 334 L CA 1.956 56.851 54.840 0.091 0.000 0.749 334 L CB -1.339 40.710 42.059 -0.016 0.000 0.890 334 L HN -0.040 nan 8.230 nan 0.000 0.431 335 D N -0.531 119.859 120.400 -0.017 0.000 2.133 335 D HA -0.272 4.366 4.640 -0.002 0.000 0.195 335 D C 2.178 178.516 176.300 0.063 0.000 0.997 335 D CA 1.273 55.283 54.000 0.017 0.000 0.840 335 D CB -0.098 40.702 40.800 -0.001 0.000 0.947 335 D HN 0.341 nan 8.370 nan 0.000 0.452 336 Q N -0.562 119.229 119.800 -0.016 0.000 2.046 336 Q HA -0.208 4.131 4.340 -0.002 0.000 0.200 336 Q C 1.769 177.776 176.000 0.011 0.000 0.975 336 Q CA 1.146 56.920 55.803 -0.047 0.000 0.836 336 Q CB 0.067 28.719 28.738 -0.144 0.000 0.896 336 Q HN 0.460 nan 8.270 nan 0.000 0.428 337 H N -0.793 118.329 119.070 0.086 0.000 2.321 337 H HA -0.167 4.387 4.556 -0.003 0.000 0.300 337 H C 1.808 177.177 175.328 0.067 0.000 1.087 337 H CA 1.553 57.644 56.048 0.072 0.000 1.319 337 H CB -0.894 28.919 29.762 0.085 0.000 1.379 337 H HN 0.400 nan 8.280 nan 0.000 0.501 338 Y N 1.957 122.322 120.300 0.107 0.000 2.241 338 Y HA -0.263 4.285 4.550 -0.003 0.000 0.286 338 Y C 2.826 178.715 175.900 -0.019 0.000 1.166 338 Y CA 1.744 59.864 58.100 0.033 0.000 1.203 338 Y CB -0.093 38.371 38.460 0.007 0.000 0.977 338 Y HN 0.009 nan 8.280 nan 0.000 0.529 339 R N 0.131 120.613 120.500 -0.029 0.000 2.055 339 R HA -0.137 4.202 4.340 -0.002 0.000 0.226 339 R C 1.800 177.900 176.300 -0.334 0.000 1.135 339 R CA 1.355 57.341 56.100 -0.191 0.000 0.959 339 R CB -0.418 29.834 30.300 -0.081 0.000 0.854 339 R HN 0.370 nan 8.270 nan 0.000 0.431 340 N N 1.199 119.811 118.700 -0.148 0.000 2.493 340 N HA -0.185 4.554 4.740 -0.002 0.000 0.191 340 N C 1.673 177.147 175.510 -0.060 0.000 1.041 340 N CA 0.916 53.915 53.050 -0.084 0.000 0.904 340 N CB -0.076 38.453 38.487 0.070 0.000 0.948 340 N HN 0.363 nan 8.380 nan 0.000 0.446 341 L N -0.376 120.763 121.223 -0.139 0.000 2.270 341 L HA 0.004 4.343 4.340 -0.002 0.000 0.210 341 L C 0.162 177.014 176.870 -0.030 0.000 1.104 341 L CA 0.394 55.190 54.840 -0.073 0.000 0.804 341 L CB -0.342 41.635 42.059 -0.137 0.000 0.937 341 L HN 0.301 nan 8.230 nan 0.000 0.450 342 H N -1.331 117.647 119.070 -0.153 0.000 2.713 342 H HA -0.206 4.349 4.556 -0.002 0.000 0.311 342 H C -0.279 174.971 175.328 -0.131 0.000 1.175 342 H CA 0.760 56.732 56.048 -0.127 0.000 1.143 342 H CB -1.670 28.043 29.762 -0.083 0.000 1.434 342 H HN 0.369 nan 8.280 nan 0.000 0.418 343 C N 0.725 119.931 119.300 -0.158 0.000 2.607 343 C HA 0.704 5.162 4.460 -0.002 0.000 0.350 343 C C 0.051 174.914 174.990 -0.211 0.000 1.101 343 C CA 0.099 59.047 59.018 -0.115 0.000 1.282 343 C CB 0.775 28.483 27.740 -0.052 0.000 1.825 343 C HN 0.670 nan 8.230 nan 0.000 0.460 344 A N 6.109 128.892 122.820 -0.061 0.000 2.328 344 A HA 0.716 5.035 4.320 -0.002 0.000 0.284 344 A C -0.656 177.034 177.584 0.177 0.000 1.160 344 A CA -0.195 51.888 52.037 0.077 0.000 0.818 344 A CB 0.191 19.248 19.000 0.095 0.000 1.087 344 A HN 0.934 nan 8.150 nan 0.000 0.504 345 L N 4.183 125.629 121.223 0.371 0.000 2.433 345 L HA 0.371 4.709 4.340 -0.002 0.000 0.256 345 L C 0.078 177.142 176.870 0.323 0.000 1.063 345 L CA -0.488 54.543 54.840 0.317 0.000 0.922 345 L CB 0.645 42.870 42.059 0.276 0.000 1.238 345 L HN 0.876 nan 8.230 nan 0.000 0.466 346 R N 1.180 121.835 120.500 0.259 0.000 2.254 346 R HA 0.590 4.928 4.340 -0.002 0.000 0.318 346 R C -2.726 173.694 176.300 0.201 0.000 1.031 346 R CA -1.865 54.352 56.100 0.195 0.000 0.905 346 R CB 0.115 30.492 30.300 0.128 0.000 1.050 346 R HN 0.104 nan 8.270 nan 0.000 0.456 347 P HA -0.110 nan 4.420 nan 0.000 0.267 347 P C -0.907 176.372 177.300 -0.036 0.000 1.201 347 P CA -0.166 62.885 63.100 -0.081 0.000 0.775 347 P CB 0.460 32.095 31.700 -0.108 0.000 0.854 348 L N 2.428 123.616 121.223 -0.057 0.000 2.322 348 L HA 0.341 4.679 4.340 -0.002 0.000 0.279 348 L C 0.083 176.998 176.870 0.075 0.000 1.036 348 L CA -0.404 54.476 54.840 0.066 0.000 0.807 348 L CB 1.021 43.167 42.059 0.144 0.000 1.226 348 L HN 0.232 nan 8.230 nan 0.000 0.433 349 D N 2.468 122.890 120.400 0.037 0.000 2.342 349 D HA -0.007 4.631 4.640 -0.002 0.000 0.260 349 D C 0.819 177.065 176.300 -0.089 0.000 1.278 349 D CA 0.322 54.301 54.000 -0.035 0.000 0.910 349 D CB 0.357 41.141 40.800 -0.028 0.000 1.079 349 D HN 0.614 nan 8.370 nan 0.000 0.496 350 H N 2.311 121.059 119.070 -0.537 0.000 2.570 350 H HA -0.052 4.502 4.556 -0.003 0.000 0.280 350 H C 0.615 175.538 175.328 -0.674 0.000 1.038 350 H CA 0.256 55.596 56.048 -1.179 0.000 1.186 350 H CB 0.895 29.988 29.762 -1.115 0.000 1.339 350 H HN 0.413 nan 8.280 nan 0.000 0.615 351 E N 0.521 120.605 120.200 -0.192 0.000 2.514 351 E HA 0.015 4.364 4.350 -0.002 0.000 0.215 351 E C 0.880 177.472 176.600 -0.014 0.000 0.946 351 E CA 0.063 56.412 56.400 -0.085 0.000 1.038 351 E CB 0.605 30.261 29.700 -0.073 0.000 1.069 351 E HN 0.290 nan 8.360 nan 0.000 0.503 352 S N 1.258 116.962 115.700 0.006 0.000 2.566 352 S HA 0.028 4.497 4.470 -0.002 0.000 0.280 352 S C 1.104 175.741 174.600 0.063 0.000 1.343 352 S CA -0.250 57.973 58.200 0.038 0.000 1.036 352 S CB 1.195 64.426 63.200 0.052 0.000 0.866 352 S HN 0.097 nan 8.310 nan 0.000 0.526 353 N N 1.195 119.916 118.700 0.035 0.000 2.244 353 N HA -0.151 4.588 4.740 -0.002 0.000 0.183 353 N C 1.213 176.725 175.510 0.004 0.000 1.016 353 N CA 1.409 54.473 53.050 0.024 0.000 0.866 353 N CB -0.364 38.128 38.487 0.009 0.000 0.980 353 N HN 0.723 nan 8.380 nan 0.000 0.430 354 E N 0.294 120.486 120.200 -0.012 0.000 2.038 354 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 354 E C 1.633 178.141 176.600 -0.154 0.000 1.000 354 E CA 1.096 57.429 56.400 -0.112 0.000 0.803 354 E CB -0.645 28.982 29.700 -0.121 0.000 0.750 354 E HN 0.389 nan 8.360 nan 0.000 0.448 355 F N 1.586 121.423 119.950 -0.188 0.000 2.065 355 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 355 F C 1.849 177.564 175.800 -0.142 0.000 1.112 355 F CA 1.791 59.676 58.000 -0.191 0.000 1.212 355 F CB -0.014 38.891 39.000 -0.159 0.000 0.975 355 F HN -0.104 nan 8.300 nan 0.000 0.476 356 K N -0.338 120.142 120.400 0.134 0.000 2.074 356 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 356 K C 1.936 178.510 176.600 -0.043 0.000 1.048 356 K CA 1.764 58.090 56.287 0.065 0.000 0.926 356 K CB -0.629 31.915 32.500 0.074 0.000 0.713 356 K HN 0.218 nan 8.250 nan 0.000 0.444 357 V N 1.690 121.561 119.914 -0.072 0.000 2.323 357 V HA -0.211 3.908 4.120 -0.002 0.000 0.244 357 V C 2.184 178.227 176.094 -0.085 0.000 1.041 357 V CA 1.528 63.782 62.300 -0.076 0.000 1.025 357 V CB -0.388 31.376 31.823 -0.099 0.000 0.656 357 V HN 0.269 nan 8.190 nan 0.000 0.451 358 I N 0.083 120.532 120.570 -0.203 0.000 2.208 358 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 358 I C 2.710 178.761 176.117 -0.109 0.000 1.097 358 I CA 1.918 63.108 61.300 -0.183 0.000 1.363 358 I CB -0.448 37.304 38.000 -0.413 0.000 1.051 358 I HN 0.325 nan 8.210 nan 0.000 0.413 359 S N -0.004 115.527 115.700 -0.281 0.000 2.368 359 S HA -0.262 4.206 4.470 -0.002 0.000 0.224 359 S C 2.058 176.630 174.600 -0.047 0.000 1.029 359 S CA 1.605 59.665 58.200 -0.233 0.000 0.988 359 S CB -0.186 62.830 63.200 -0.307 0.000 0.838 359 S HN 0.462 nan 8.310 nan 0.000 0.462 360 Q N -1.134 118.666 119.800 -0.001 0.000 2.084 360 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 360 Q C 1.958 178.058 176.000 0.168 0.000 0.978 360 Q CA 1.652 57.492 55.803 0.061 0.000 0.844 360 Q CB -0.352 28.416 28.738 0.050 0.000 0.898 360 Q HN 0.722 nan 8.270 nan 0.000 0.426 361 Y N 0.929 121.263 120.300 0.058 0.000 2.145 361 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 361 Y C 1.923 178.006 175.900 0.304 0.000 1.145 361 Y CA 1.361 59.565 58.100 0.174 0.000 1.148 361 Y CB -0.726 37.813 38.460 0.131 0.000 0.981 361 Y HN 0.274 nan 8.280 nan 0.000 0.507 362 L N 0.597 121.987 121.223 0.278 0.000 2.013 362 L HA -0.256 4.082 4.340 -0.002 0.000 0.212 362 L C 2.098 178.904 176.870 -0.107 0.000 1.073 362 L CA 2.138 56.956 54.840 -0.037 0.000 0.753 362 L CB -0.936 41.083 42.059 -0.067 0.000 0.890 362 L HN 0.256 nan 8.230 nan 0.000 0.432 363 Q N -0.598 119.197 119.800 -0.009 0.000 2.123 363 Q HA -0.038 4.301 4.340 -0.002 0.000 0.196 363 Q C 2.440 178.466 176.000 0.044 0.000 0.958 363 Q CA 1.555 57.366 55.803 0.013 0.000 0.841 363 Q CB -0.568 28.172 28.738 0.003 0.000 0.915 363 Q HN 0.777 nan 8.270 nan 0.000 0.455 364 S N 0.340 116.084 115.700 0.073 0.000 2.507 364 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 364 S C 1.590 176.254 174.600 0.106 0.000 0.988 364 S CA 1.345 59.597 58.200 0.085 0.000 0.944 364 S CB -0.412 62.853 63.200 0.110 0.000 0.762 364 S HN 0.395 nan 8.310 nan 0.000 0.526 365 T N -1.962 112.649 114.554 0.096 0.000 3.228 365 T HA 0.278 4.626 4.350 -0.002 0.000 0.278 365 T C -0.057 174.617 174.700 -0.043 0.000 1.014 365 T CA -0.655 61.486 62.100 0.068 0.000 0.904 365 T CB -0.822 68.129 68.868 0.139 0.000 1.110 365 T HN 0.622 nan 8.240 nan 0.000 0.541 366 H N 1.941 120.935 119.070 -0.127 0.000 2.864 366 H HA 0.606 5.161 4.556 -0.002 0.000 0.281 366 H C 0.666 175.932 175.328 -0.104 0.000 1.093 366 H CA -0.704 55.258 56.048 -0.143 0.000 1.453 366 H CB 0.263 29.962 29.762 -0.105 0.000 1.462 366 H HN 0.515 nan 8.280 nan 0.000 0.480 367 A N 6.202 129.081 122.820 0.100 0.000 2.531 367 A HA 0.067 4.386 4.320 -0.002 0.000 0.236 367 A C -1.431 176.205 177.584 0.086 0.000 1.062 367 A CA -1.061 50.964 52.037 -0.021 0.000 0.760 367 A CB 0.214 18.977 19.000 -0.396 0.000 0.995 367 A HN 0.747 nan 8.150 nan 0.000 0.501 368 P HA -0.105 nan 4.420 nan 0.000 0.215 368 P C 1.529 178.790 177.300 -0.066 0.000 1.157 368 P CA 1.827 64.923 63.100 -0.006 0.000 0.863 368 P CB -0.025 31.693 31.700 0.031 0.000 0.787 369 T N -1.560 112.939 114.554 -0.092 0.000 2.896 369 T HA -0.180 4.169 4.350 -0.002 0.000 0.270 369 T C 0.193 174.637 174.700 -0.428 0.000 1.104 369 T CA 1.319 63.269 62.100 -0.250 0.000 1.115 369 T CB -1.050 67.682 68.868 -0.226 0.000 0.843 369 T HN 0.403 nan 8.240 nan 0.000 0.523 370 H N 0.286 119.329 119.070 -0.045 0.000 2.486 370 H HA 0.378 4.933 4.556 -0.002 0.000 0.239 370 H C 0.743 175.922 175.328 -0.248 0.000 1.480 370 H CA -0.284 55.644 56.048 -0.200 0.000 1.324 370 H CB 0.513 30.092 29.762 -0.305 0.000 1.486 370 H HN 0.089 nan 8.280 nan 0.000 0.544 371 K N 0.883 121.188 120.400 -0.159 0.000 2.358 371 K HA -0.036 4.282 4.320 -0.002 0.000 0.197 371 K C 0.662 177.168 176.600 -0.157 0.000 1.025 371 K CA 0.132 56.316 56.287 -0.172 0.000 1.104 371 K CB 0.566 32.993 32.500 -0.121 0.000 0.855 371 K HN 0.610 nan 8.250 nan 0.000 0.531 372 D N 0.748 121.042 120.400 -0.177 0.000 2.392 372 D HA -0.139 4.499 4.640 -0.002 0.000 0.228 372 D C 0.195 176.485 176.300 -0.017 0.000 1.003 372 D CA 0.631 54.599 54.000 -0.054 0.000 0.917 372 D CB -0.232 40.578 40.800 0.018 0.000 0.890 372 D HN 0.209 nan 8.370 nan 0.000 0.532 373 Y N -2.470 117.795 120.300 -0.059 0.000 2.779 373 Y HA 0.596 5.145 4.550 -0.002 0.000 0.340 373 Y C -1.151 174.744 175.900 -0.008 0.000 1.252 373 Y CA -1.520 56.479 58.100 -0.169 0.000 1.072 373 Y CB 0.661 38.804 38.460 -0.528 0.000 1.343 373 Y HN -0.263 nan 8.280 nan 0.000 0.450 374 T N 2.497 117.272 114.554 0.368 0.000 2.906 374 T HA 0.697 5.046 4.350 -0.002 0.000 0.295 374 T C -0.975 173.803 174.700 0.131 0.000 1.075 374 T CA -0.793 61.460 62.100 0.256 0.000 1.005 374 T CB 1.453 70.365 68.868 0.073 0.000 1.136 374 T HN 0.646 nan 8.240 nan 0.000 0.498 375 M N 2.470 122.096 119.600 0.042 0.000 2.321 375 M HA 0.443 4.922 4.480 -0.002 0.000 0.315 375 M C -0.488 175.707 176.300 -0.176 0.000 1.052 375 M CA -0.805 54.357 55.300 -0.229 0.000 0.936 375 M CB 2.146 34.553 32.600 -0.322 0.000 1.639 375 M HN 0.683 nan 8.290 nan 0.000 0.433 376 T N 0.960 115.383 114.554 -0.218 0.000 2.791 376 T HA 0.475 4.824 4.350 -0.002 0.000 0.288 376 T C -0.627 173.985 174.700 -0.146 0.000 0.999 376 T CA -0.826 61.198 62.100 -0.127 0.000 0.952 376 T CB 1.130 69.957 68.868 -0.068 0.000 0.938 376 T HN 0.506 nan 8.240 nan 0.000 0.444 377 L N 5.280 126.434 121.223 -0.116 0.000 2.536 377 L HA 0.297 4.636 4.340 -0.002 0.000 0.282 377 L C 0.955 177.820 176.870 -0.009 0.000 1.147 377 L CA -0.317 54.457 54.840 -0.110 0.000 0.936 377 L CB -0.825 41.129 42.059 -0.176 0.000 1.279 377 L HN 0.823 nan 8.230 nan 0.000 0.461 378 L N 2.504 123.726 121.223 -0.001 0.000 2.005 378 L HA 0.077 4.416 4.340 -0.002 0.000 0.207 378 L C 0.525 177.488 176.870 0.155 0.000 1.072 378 L CA 0.983 55.868 54.840 0.075 0.000 0.744 378 L CB -0.166 41.932 42.059 0.065 0.000 0.895 378 L HN 0.627 nan 8.230 nan 0.000 0.433 379 D N -2.516 117.952 120.400 0.115 0.000 2.653 379 D HA 0.422 5.061 4.640 -0.002 0.000 0.258 379 D C -1.534 174.778 176.300 0.020 0.000 1.252 379 D CA -0.222 53.848 54.000 0.117 0.000 0.777 379 D CB 2.922 43.746 40.800 0.040 0.000 1.339 379 D HN -0.343 nan 8.370 nan 0.000 0.422 380 V N 1.793 121.672 119.914 -0.059 0.000 2.709 380 V HA 0.583 4.702 4.120 -0.002 0.000 0.308 380 V C -0.891 175.107 176.094 -0.160 0.000 1.062 380 V CA -0.644 61.643 62.300 -0.021 0.000 0.901 380 V CB 1.657 33.467 31.823 -0.022 0.000 1.003 380 V HN 0.365 nan 8.190 nan 0.000 0.425 381 F N 1.578 121.607 119.950 0.131 0.000 2.520 381 F HA 0.489 5.015 4.527 -0.002 0.000 0.322 381 F C 0.353 176.258 175.800 0.174 0.000 1.103 381 F CA -0.689 57.392 58.000 0.135 0.000 0.926 381 F CB 1.672 40.724 39.000 0.086 0.000 1.154 381 F HN 0.452 nan 8.300 nan 0.000 0.453 382 E N 2.612 123.015 120.200 0.339 0.000 2.229 382 E HA 0.435 4.784 4.350 -0.002 0.000 0.283 382 E C -1.124 175.558 176.600 0.138 0.000 1.030 382 E CA -0.357 56.192 56.400 0.248 0.000 0.836 382 E CB 1.190 31.013 29.700 0.205 0.000 1.068 382 E HN 0.438 nan 8.360 nan 0.000 0.401 383 V N 3.820 123.750 119.914 0.026 0.000 2.617 383 V HA 0.290 4.409 4.120 -0.002 0.000 0.298 383 V C -0.095 175.975 176.094 -0.040 0.000 1.048 383 V CA -0.433 61.876 62.300 0.015 0.000 0.964 383 V CB 1.495 33.324 31.823 0.009 0.000 1.004 383 V HN 0.771 nan 8.190 nan 0.000 0.466 384 E N 2.443 122.637 120.200 -0.009 0.000 2.768 384 E HA 0.342 4.690 4.350 -0.002 0.000 0.290 384 E C -0.839 175.753 176.600 -0.012 0.000 1.100 384 E CA -0.618 55.767 56.400 -0.025 0.000 0.768 384 E CB 0.807 30.504 29.700 -0.005 0.000 1.501 384 E HN 0.555 nan 8.360 nan 0.000 0.384 385 K N 2.513 122.906 120.400 -0.013 0.000 2.276 385 K HA 0.160 4.479 4.320 -0.002 0.000 0.283 385 K C -0.419 176.182 176.600 0.001 0.000 1.044 385 K CA -0.427 55.861 56.287 0.003 0.000 0.944 385 K CB 0.895 33.406 32.500 0.017 0.000 1.012 385 K HN 0.505 nan 8.250 nan 0.000 0.472 386 E N 2.912 123.117 120.200 0.009 0.000 2.493 386 E HA 0.084 4.433 4.350 -0.002 0.000 0.255 386 E C 0.460 177.055 176.600 -0.007 0.000 0.999 386 E CA 1.205 57.608 56.400 0.006 0.000 0.934 386 E CB -0.164 29.547 29.700 0.019 0.000 0.940 386 E HN 0.834 nan 8.360 nan 0.000 0.473 387 G N 4.149 112.946 108.800 -0.004 0.000 2.217 387 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.246 387 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.246 387 G C 0.749 175.659 174.900 0.016 0.000 0.990 387 G CA 0.413 45.512 45.100 -0.001 0.000 0.627 387 G HN 0.663 nan 8.290 nan 0.000 0.522 388 E N 0.337 120.548 120.200 0.019 0.000 2.072 388 E HA -0.010 4.339 4.350 -0.002 0.000 0.190 388 E C 2.213 178.853 176.600 0.067 0.000 0.982 388 E CA 1.088 57.516 56.400 0.047 0.000 0.803 388 E CB -0.074 29.640 29.700 0.023 0.000 0.755 388 E HN 0.529 nan 8.360 nan 0.000 0.453 389 K N 1.331 121.740 120.400 0.016 0.000 2.020 389 K HA -0.253 4.065 4.320 -0.002 0.000 0.212 389 K C 1.938 178.578 176.600 0.067 0.000 1.050 389 K CA 1.942 58.236 56.287 0.013 0.000 0.929 389 K CB 0.103 32.593 32.500 -0.017 0.000 0.714 389 K HN -0.070 nan 8.250 nan 0.000 0.443 390 E N 0.118 120.344 120.200 0.044 0.000 2.031 390 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 390 E C 1.855 178.485 176.600 0.050 0.000 0.994 390 E CA 1.584 58.007 56.400 0.039 0.000 0.800 390 E CB -0.315 29.396 29.700 0.018 0.000 0.752 390 E HN 0.456 nan 8.360 nan 0.000 0.447 391 A N 0.110 122.963 122.820 0.055 0.000 2.067 391 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 391 A C 1.889 179.505 177.584 0.052 0.000 1.156 391 A CA 0.467 52.529 52.037 0.041 0.000 0.683 391 A CB -0.748 18.271 19.000 0.031 0.000 0.808 391 A HN 0.282 nan 8.150 nan 0.000 0.455 392 F N 1.258 121.187 119.950 -0.035 0.000 2.106 392 F HA -0.315 4.210 4.527 -0.002 0.000 0.299 392 F C 1.213 176.985 175.800 -0.046 0.000 1.082 392 F CA 2.383 60.356 58.000 -0.045 0.000 1.244 392 F CB -0.277 38.688 39.000 -0.059 0.000 0.997 392 F HN 0.580 nan 8.300 nan 0.000 0.486 393 R N 0.171 120.535 120.500 -0.228 0.000 2.650 393 R HA -0.175 4.163 4.340 -0.002 0.000 0.315 393 R C -0.089 175.959 176.300 -0.420 0.000 0.986 393 R CA 1.049 56.962 56.100 -0.311 0.000 0.744 393 R CB -2.514 27.598 30.300 -0.315 0.000 2.072 393 R HN 0.491 nan 8.270 nan 0.000 0.477 394 E N 2.189 122.318 120.200 -0.119 0.000 2.511 394 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 394 E C 0.676 177.237 176.600 -0.066 0.000 1.066 394 E CA 0.938 57.335 56.400 -0.004 0.000 0.871 394 E CB 0.066 29.817 29.700 0.084 0.000 0.863 394 E HN 0.871 nan 8.360 nan 0.000 0.520 395 D N 0.755 121.087 120.400 -0.113 0.000 2.312 395 D HA -0.109 4.530 4.640 -0.002 0.000 0.211 395 D C 0.876 177.096 176.300 -0.134 0.000 0.964 395 D CA 0.245 54.185 54.000 -0.099 0.000 0.877 395 D CB 0.033 40.781 40.800 -0.087 0.000 0.924 395 D HN 0.156 nan 8.370 nan 0.000 0.515 396 L N 1.151 122.255 121.223 -0.199 0.000 2.350 396 L HA 0.327 4.666 4.340 -0.002 0.000 0.275 396 L C -1.933 174.833 176.870 -0.172 0.000 1.099 396 L CA -1.905 52.783 54.840 -0.253 0.000 0.808 396 L CB 0.919 42.759 42.059 -0.365 0.000 1.149 396 L HN -0.206 nan 8.230 nan 0.000 0.442 397 P HA 0.134 nan 4.420 nan 0.000 0.293 397 P C -0.534 176.716 177.300 -0.083 0.000 1.298 397 P CA -0.501 62.545 63.100 -0.091 0.000 0.757 397 P CB 0.279 31.938 31.700 -0.068 0.000 1.262 398 N N -1.246 117.424 118.700 -0.050 0.000 2.707 398 N HA -0.223 4.516 4.740 -0.002 0.000 0.253 398 N C -0.214 175.243 175.510 -0.088 0.000 0.998 398 N CA 0.663 53.681 53.050 -0.052 0.000 0.751 398 N CB -1.134 37.342 38.487 -0.018 0.000 0.920 398 N HN 0.392 nan 8.380 nan 0.000 0.539 399 R N 0.866 121.319 120.500 -0.079 0.000 2.272 399 R HA 0.162 4.501 4.340 -0.002 0.000 0.334 399 R C 0.216 176.428 176.300 -0.147 0.000 1.117 399 R CA 0.035 56.098 56.100 -0.061 0.000 0.966 399 R CB 0.269 30.572 30.300 0.005 0.000 1.049 399 R HN 0.031 nan 8.270 nan 0.000 0.477 400 M N 4.224 123.694 119.600 -0.216 0.000 2.598 400 M HA 0.295 4.774 4.480 -0.002 0.000 0.317 400 M C -0.844 175.246 176.300 -0.349 0.000 1.201 400 M CA -1.370 53.734 55.300 -0.326 0.000 0.971 400 M CB 1.336 33.682 32.600 -0.424 0.000 1.657 400 M HN 0.360 nan 8.290 nan 0.000 0.470 401 L N 3.287 124.281 121.223 -0.381 0.000 2.264 401 L HA 0.565 4.904 4.340 -0.002 0.000 0.287 401 L C -1.318 175.339 176.870 -0.355 0.000 1.039 401 L CA 0.124 54.751 54.840 -0.356 0.000 0.829 401 L CB 0.122 41.969 42.059 -0.353 0.000 1.211 401 L HN 0.570 nan 8.230 nan 0.000 0.427 402 L N 3.263 124.284 121.223 -0.336 0.000 2.323 402 L HA 0.529 4.868 4.340 -0.002 0.000 0.265 402 L C -0.828 176.031 176.870 -0.018 0.000 1.012 402 L CA -0.860 53.853 54.840 -0.213 0.000 0.820 402 L CB 1.630 43.560 42.059 -0.215 0.000 1.334 402 L HN 0.490 nan 8.230 nan 0.000 0.427 403 W N -0.422 121.064 121.300 0.310 0.000 2.215 403 W HA 0.443 5.102 4.660 -0.002 0.000 0.342 403 W C -0.088 176.715 176.519 0.473 0.000 1.237 403 W CA 0.179 57.708 57.345 0.307 0.000 1.283 403 W CB 0.508 30.047 29.460 0.132 0.000 1.131 403 W HN 0.405 nan 8.180 nan 0.000 0.606 404 H N -0.121 119.300 119.070 0.585 0.000 3.128 404 H HA 0.446 5.000 4.556 -0.003 0.000 0.336 404 H C -0.361 175.201 175.328 0.390 0.000 1.026 404 H CA -0.401 55.854 56.048 0.346 0.000 1.376 404 H CB 0.714 30.604 29.762 0.213 0.000 1.882 404 H HN 0.543 nan 8.280 nan 0.000 0.479 405 G N 1.976 110.737 108.800 -0.065 0.000 2.511 405 G HA2 0.580 4.538 3.960 -0.002 0.000 0.318 405 G HA3 0.580 4.538 3.960 -0.002 0.000 0.318 405 G C -1.218 173.694 174.900 0.020 0.000 1.210 405 G CA -0.406 44.808 45.100 0.190 0.000 0.969 405 G HN 0.646 nan 8.290 nan 0.000 0.484 406 S N -1.107 114.712 115.700 0.199 0.000 2.595 406 S HA 0.476 4.945 4.470 -0.002 0.000 0.270 406 S C -0.545 174.114 174.600 0.098 0.000 1.145 406 S CA -0.801 57.369 58.200 -0.049 0.000 0.825 406 S CB 1.080 63.952 63.200 -0.546 0.000 1.107 406 S HN 0.717 nan 8.310 nan 0.000 0.461 407 R N 1.607 122.140 120.500 0.055 0.000 2.694 407 R HA 0.319 4.658 4.340 -0.002 0.000 0.268 407 R C 1.409 177.781 176.300 0.120 0.000 1.061 407 R CA -0.180 56.005 56.100 0.142 0.000 1.133 407 R CB 0.126 30.484 30.300 0.097 0.000 1.020 407 R HN 0.590 nan 8.270 nan 0.000 0.475 408 L N 0.823 122.211 121.223 0.274 0.000 1.997 408 L HA -0.288 4.050 4.340 -0.002 0.000 0.216 408 L C 1.999 179.020 176.870 0.252 0.000 1.074 408 L CA 1.676 56.751 54.840 0.392 0.000 0.763 408 L CB -0.439 41.769 42.059 0.248 0.000 0.890 408 L HN 0.684 nan 8.230 nan 0.000 0.434 409 S N -0.183 115.578 115.700 0.101 0.000 2.537 409 S HA -0.095 4.374 4.470 -0.002 0.000 0.240 409 S C 1.469 176.052 174.600 -0.028 0.000 0.981 409 S CA 0.671 58.893 58.200 0.036 0.000 0.948 409 S CB -0.373 62.826 63.200 -0.002 0.000 0.759 409 S HN 0.439 nan 8.310 nan 0.000 0.531 410 N N 0.020 118.649 118.700 -0.118 0.000 2.409 410 N HA 0.044 4.783 4.740 -0.002 0.000 0.174 410 N C 1.107 176.473 175.510 -0.241 0.000 1.037 410 N CA 0.402 53.305 53.050 -0.246 0.000 0.898 410 N CB -0.190 38.054 38.487 -0.406 0.000 1.010 410 N HN 0.547 nan 8.380 nan 0.000 0.445 411 W N 1.520 122.846 121.300 0.043 0.000 2.331 411 W HA -0.128 4.530 4.660 -0.004 0.000 0.291 411 W C 2.143 178.678 176.519 0.027 0.000 1.214 411 W CA 0.285 57.657 57.345 0.045 0.000 1.228 411 W CB -0.451 29.037 29.460 0.047 0.000 1.135 411 W HN -0.174 nan 8.180 nan 0.000 0.537 412 V N 0.460 120.493 119.914 0.199 0.000 2.261 412 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 412 V C 2.443 178.599 176.094 0.104 0.000 1.047 412 V CA 2.150 64.524 62.300 0.124 0.000 1.015 412 V CB -1.576 30.277 31.823 0.050 0.000 0.642 412 V HN 0.362 nan 8.190 nan 0.000 0.446 413 G N -0.282 108.539 108.800 0.035 0.000 2.442 413 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 413 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 413 G C 1.573 176.501 174.900 0.047 0.000 1.141 413 G CA 1.040 46.132 45.100 -0.013 0.000 0.763 413 G HN 0.498 nan 8.290 nan 0.000 0.554 414 I N 0.079 120.679 120.570 0.050 0.000 2.315 414 I HA -0.088 4.080 4.170 -0.002 0.000 0.248 414 I C 2.415 178.641 176.117 0.181 0.000 1.117 414 I CA 0.310 61.663 61.300 0.089 0.000 1.404 414 I CB -0.104 37.929 38.000 0.054 0.000 1.071 414 I HN 0.071 nan 8.210 nan 0.000 0.419 415 L N 0.463 121.819 121.223 0.220 0.000 2.072 415 L HA -0.126 4.212 4.340 -0.002 0.000 0.205 415 L C 2.850 179.798 176.870 0.131 0.000 1.079 415 L CA 2.095 57.040 54.840 0.175 0.000 0.752 415 L CB -1.453 40.698 42.059 0.154 0.000 0.906 415 L HN 0.331 nan 8.230 nan 0.000 0.436 416 S N -1.643 114.154 115.700 0.161 0.000 2.377 416 S HA -0.141 4.328 4.470 -0.002 0.000 0.223 416 S C 1.793 176.471 174.600 0.130 0.000 1.030 416 S CA 0.815 59.112 58.200 0.162 0.000 0.970 416 S CB -0.526 62.809 63.200 0.226 0.000 0.830 416 S HN 0.477 nan 8.310 nan 0.000 0.473 417 H N 1.715 120.805 119.070 0.034 0.000 2.575 417 H HA 0.511 5.066 4.556 -0.002 0.000 0.267 417 H C 1.399 176.737 175.328 0.017 0.000 0.966 417 H CA 0.044 56.102 56.048 0.018 0.000 1.165 417 H CB -0.049 29.718 29.762 0.009 0.000 1.433 417 H HN 0.686 nan 8.280 nan 0.000 0.544 418 G N 0.357 109.243 108.800 0.145 0.000 2.860 418 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.553 418 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.553 418 G C -0.507 174.433 174.900 0.066 0.000 1.439 418 G CA -0.487 44.671 45.100 0.096 0.000 0.879 418 G HN 0.254 nan 8.290 nan 0.000 0.545 419 L N 1.321 122.561 121.223 0.029 0.000 2.367 419 L HA 0.550 4.889 4.340 -0.002 0.000 0.275 419 L C 1.337 178.201 176.870 -0.010 0.000 1.129 419 L CA -0.322 54.490 54.840 -0.047 0.000 0.839 419 L CB 0.538 42.514 42.059 -0.137 0.000 1.133 419 L HN 0.835 nan 8.230 nan 0.000 0.453 420 R N 2.284 122.774 120.500 -0.017 0.000 2.837 420 R HA 0.671 5.010 4.340 -0.002 0.000 0.271 420 R C -1.072 175.221 176.300 -0.011 0.000 0.993 420 R CA -0.901 55.200 56.100 0.001 0.000 0.931 420 R CB 1.212 31.524 30.300 0.021 0.000 1.206 420 R HN 0.222 nan 8.270 nan 0.000 0.474 421 V N 1.214 121.119 119.914 -0.014 0.000 3.096 421 V HA 0.235 4.354 4.120 -0.002 0.000 0.306 421 V C 1.004 177.054 176.094 -0.072 0.000 1.088 421 V CA 0.165 62.443 62.300 -0.035 0.000 1.129 421 V CB 1.062 32.870 31.823 -0.025 0.000 1.014 421 V HN 0.948 nan 8.190 nan 0.000 0.486 422 A N 4.989 127.721 122.820 -0.147 0.000 2.425 422 A HA 0.532 4.851 4.320 -0.002 0.000 0.242 422 A C -2.146 175.294 177.584 -0.240 0.000 1.077 422 A CA -0.987 50.919 52.037 -0.217 0.000 0.781 422 A CB -0.446 18.250 19.000 -0.505 0.000 1.020 422 A HN 0.737 nan 8.150 nan 0.000 0.494 423 P HA 0.164 nan 4.420 nan 0.000 0.272 423 P C -1.967 175.184 177.300 -0.249 0.000 1.240 423 P CA -1.105 61.817 63.100 -0.297 0.000 0.791 423 P CB 0.163 31.585 31.700 -0.463 0.000 0.978 424 P HA -0.036 nan 4.420 nan 0.000 0.236 424 P C 0.487 177.738 177.300 -0.082 0.000 1.177 424 P CA 1.075 64.112 63.100 -0.104 0.000 0.773 424 P CB 0.269 31.929 31.700 -0.066 0.000 0.878 425 E N 0.779 120.910 120.200 -0.114 0.000 2.216 425 E HA 0.103 4.451 4.350 -0.002 0.000 0.192 425 E C 1.233 177.841 176.600 0.013 0.000 0.988 425 E CA 0.194 56.573 56.400 -0.035 0.000 0.834 425 E CB -0.885 28.817 29.700 0.003 0.000 0.772 425 E HN 0.206 nan 8.360 nan 0.000 0.479 426 A N 2.373 125.136 122.820 -0.094 0.000 2.520 426 A HA 0.191 4.510 4.320 -0.002 0.000 0.235 426 A C -2.241 175.464 177.584 0.202 0.000 1.065 426 A CA -1.013 51.108 52.037 0.139 0.000 0.764 426 A CB -0.247 18.803 19.000 0.083 0.000 1.002 426 A HN -0.081 nan 8.150 nan 0.000 0.502 427 P HA 0.114 nan 4.420 nan 0.000 0.271 427 P C 0.765 178.225 177.300 0.266 0.000 1.220 427 P CA -0.359 62.841 63.100 0.166 0.000 0.768 427 P CB 0.555 32.301 31.700 0.078 0.000 0.848 428 I N 4.038 124.725 120.570 0.195 0.000 2.286 428 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 428 I C 1.759 178.036 176.117 0.267 0.000 1.115 428 I CA 2.039 63.488 61.300 0.248 0.000 1.392 428 I CB -0.918 37.162 38.000 0.132 0.000 1.065 428 I HN 0.352 nan 8.210 nan 0.000 0.418 429 T N -2.435 112.197 114.554 0.130 0.000 3.163 429 T HA 0.067 4.416 4.350 -0.002 0.000 0.260 429 T C 1.611 176.301 174.700 -0.016 0.000 1.156 429 T CA 0.527 62.663 62.100 0.059 0.000 1.072 429 T CB -1.054 67.824 68.868 0.017 0.000 0.937 429 T HN 0.403 nan 8.240 nan 0.000 0.528 430 G N -0.297 108.459 108.800 -0.072 0.000 3.141 430 G HA2 0.312 4.271 3.960 -0.002 0.000 0.218 430 G HA3 0.312 4.271 3.960 -0.002 0.000 0.218 430 G C -0.504 173.998 174.900 -0.664 0.000 1.170 430 G CA -0.481 44.401 45.100 -0.362 0.000 0.769 430 G HN 0.582 nan 8.290 nan 0.000 0.546 431 Y N -0.541 119.778 120.300 0.031 0.000 2.332 431 Y HA 0.332 4.880 4.550 -0.002 0.000 0.326 431 Y C 1.160 177.102 175.900 0.070 0.000 0.978 431 Y CA -0.980 57.159 58.100 0.065 0.000 1.205 431 Y CB 1.896 40.457 38.460 0.169 0.000 1.131 431 Y HN -0.006 nan 8.280 nan 0.000 0.462 432 M N 1.915 121.564 119.600 0.082 0.000 2.143 432 M HA -0.206 4.273 4.480 -0.002 0.000 0.258 432 M C -0.344 175.824 176.300 -0.220 0.000 1.071 432 M CA 2.350 57.582 55.300 -0.114 0.000 1.088 432 M CB 0.040 32.538 32.600 -0.169 0.000 1.360 432 M HN 0.690 nan 8.290 nan 0.000 0.404 433 F N 0.460 120.689 119.950 0.464 0.000 2.777 433 F HA 0.488 5.014 4.527 -0.002 0.000 0.361 433 F C 0.599 176.632 175.800 0.388 0.000 1.254 433 F CA 0.246 58.465 58.000 0.364 0.000 1.181 433 F CB 0.450 39.628 39.000 0.297 0.000 1.082 433 F HN 0.333 nan 8.300 nan 0.000 0.510 434 G N 0.943 110.059 108.800 0.526 0.000 2.710 434 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.668 434 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.668 434 G C -0.346 174.762 174.900 0.345 0.000 1.320 434 G CA -1.166 44.180 45.100 0.409 0.000 0.860 434 G HN 0.156 nan 8.290 nan 0.000 0.538 435 K N 1.297 121.763 120.400 0.110 0.000 2.243 435 K HA 0.421 4.739 4.320 -0.002 0.000 0.232 435 K C 0.962 177.611 176.600 0.082 0.000 1.237 435 K CA 0.529 56.746 56.287 -0.117 0.000 1.161 435 K CB 0.202 32.555 32.500 -0.245 0.000 1.505 435 K HN 0.888 nan 8.250 nan 0.000 0.271 436 G N 1.128 109.935 108.800 0.012 0.000 3.251 436 G HA2 0.622 4.580 3.960 -0.002 0.000 0.248 436 G HA3 0.622 4.580 3.960 -0.002 0.000 0.248 436 G C -0.803 173.989 174.900 -0.180 0.000 1.320 436 G CA -0.850 44.056 45.100 -0.323 0.000 0.982 436 G HN 0.280 nan 8.290 nan 0.000 0.575 437 I N 0.421 120.827 120.570 -0.273 0.000 2.378 437 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 437 I C -1.161 174.826 176.117 -0.218 0.000 0.992 437 I CA -0.613 60.616 61.300 -0.118 0.000 1.154 437 I CB 1.610 39.582 38.000 -0.047 0.000 1.315 437 I HN 0.260 nan 8.210 nan 0.000 0.448 438 Y N 5.684 125.852 120.300 -0.221 0.000 2.334 438 Y HA 0.612 5.161 4.550 -0.002 0.000 0.328 438 Y C -0.338 175.347 175.900 -0.359 0.000 1.130 438 Y CA -0.455 57.574 58.100 -0.120 0.000 1.163 438 Y CB 1.030 39.482 38.460 -0.012 0.000 1.207 438 Y HN 0.299 nan 8.280 nan 0.000 0.471 439 F N 0.111 120.322 119.950 0.436 0.000 2.664 439 F HA 0.838 5.364 4.527 -0.002 0.000 0.317 439 F C -0.395 175.730 175.800 0.541 0.000 1.108 439 F CA -1.217 57.040 58.000 0.428 0.000 0.957 439 F CB 1.731 40.895 39.000 0.274 0.000 1.365 439 F HN 0.477 nan 8.300 nan 0.000 0.475 440 A N 0.112 123.371 122.820 0.732 0.000 2.556 440 A HA 0.581 4.900 4.320 -0.002 0.000 0.294 440 A C -1.066 176.921 177.584 0.670 0.000 1.091 440 A CA -0.605 51.863 52.037 0.718 0.000 0.704 440 A CB 1.174 20.485 19.000 0.518 0.000 1.300 440 A HN 0.748 nan 8.150 nan 0.000 0.406 441 D N 0.285 121.097 120.400 0.687 0.000 2.340 441 D HA 0.166 4.805 4.640 -0.002 0.000 0.217 441 D C -0.118 176.510 176.300 0.546 0.000 1.081 441 D CA 0.235 54.586 54.000 0.585 0.000 0.842 441 D CB 0.122 41.243 40.800 0.534 0.000 0.934 441 D HN 0.212 nan 8.370 nan 0.000 0.511 442 M N 1.293 121.127 119.600 0.390 0.000 2.046 442 M HA 0.211 4.690 4.480 -0.002 0.000 0.309 442 M C 1.142 177.229 176.300 -0.355 0.000 0.935 442 M CA -0.441 54.875 55.300 0.026 0.000 0.915 442 M CB 1.606 34.129 32.600 -0.128 0.000 1.474 442 M HN 0.016 nan 8.290 nan 0.000 0.415 443 S N 1.988 117.132 115.700 -0.927 0.000 2.380 443 S HA -0.202 4.266 4.470 -0.002 0.000 0.229 443 S C 1.692 175.769 174.600 -0.872 0.000 1.043 443 S CA 2.227 59.436 58.200 -1.651 0.000 1.038 443 S CB -0.517 61.690 63.200 -1.654 0.000 0.872 443 S HN 0.752 nan 8.310 nan 0.000 0.456 444 S N 1.565 116.873 115.700 -0.653 0.000 2.406 444 S HA 0.082 4.551 4.470 -0.002 0.000 0.228 444 S C 1.852 176.076 174.600 -0.625 0.000 1.020 444 S CA 0.707 58.543 58.200 -0.606 0.000 0.965 444 S CB -0.446 62.332 63.200 -0.705 0.000 0.798 444 S HN 0.384 nan 8.310 nan 0.000 0.488 445 K N 1.701 121.814 120.400 -0.479 0.000 2.063 445 K HA -0.007 4.311 4.320 -0.002 0.000 0.208 445 K C 2.153 178.656 176.600 -0.160 0.000 1.048 445 K CA 1.711 57.828 56.287 -0.283 0.000 0.928 445 K CB -0.700 31.808 32.500 0.013 0.000 0.713 445 K HN 0.461 nan 8.250 nan 0.000 0.442 446 S N 0.186 115.847 115.700 -0.065 0.000 2.377 446 S HA 0.009 4.477 4.470 -0.002 0.000 0.223 446 S C 1.967 176.583 174.600 0.026 0.000 1.030 446 S CA 0.832 59.114 58.200 0.137 0.000 0.970 446 S CB -0.079 63.231 63.200 0.184 0.000 0.830 446 S HN 0.475 nan 8.310 nan 0.000 0.473 447 A N 2.653 125.385 122.820 -0.146 0.000 2.076 447 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 447 A C 1.736 179.161 177.584 -0.266 0.000 1.160 447 A CA 1.346 53.323 52.037 -0.100 0.000 0.653 447 A CB -0.594 18.368 19.000 -0.064 0.000 0.801 447 A HN 0.429 nan 8.150 nan 0.000 0.455 448 N N -1.036 117.423 118.700 -0.401 0.000 2.364 448 N HA -0.136 4.603 4.740 -0.002 0.000 0.183 448 N C 0.777 175.751 175.510 -0.893 0.000 1.022 448 N CA 1.131 53.815 53.050 -0.609 0.000 0.883 448 N CB -0.477 37.614 38.487 -0.660 0.000 0.965 448 N HN 0.670 nan 8.380 nan 0.000 0.438 449 Y N -0.150 119.874 120.300 -0.459 0.000 2.578 449 Y HA 0.037 4.585 4.550 -0.003 0.000 0.297 449 Y C 2.029 177.798 175.900 -0.219 0.000 1.176 449 Y CA -0.154 57.703 58.100 -0.404 0.000 1.315 449 Y CB -0.382 37.982 38.460 -0.161 0.000 1.031 449 Y HN 0.084 nan 8.280 nan 0.000 0.524 450 C N -1.485 117.727 119.300 -0.147 0.000 2.468 450 C HA -0.014 4.445 4.460 -0.002 0.000 0.277 450 C C 0.844 175.869 174.990 0.058 0.000 1.400 450 C CA -0.226 58.814 59.018 0.036 0.000 1.770 450 C CB -1.606 26.135 27.740 0.001 0.000 1.905 450 C HN 0.624 nan 8.230 nan 0.000 0.519 451 F N 0.645 120.532 119.950 -0.105 0.000 3.004 451 F HA -0.222 4.304 4.527 -0.002 0.000 0.264 451 F C 0.906 176.652 175.800 -0.091 0.000 0.979 451 F CA 0.239 58.187 58.000 -0.088 0.000 0.896 451 F CB -1.609 37.368 39.000 -0.039 0.000 0.813 451 F HN 0.343 nan 8.300 nan 0.000 0.804 452 A N 0.489 123.231 122.820 -0.130 0.000 2.316 452 A HA 0.770 5.089 4.320 -0.002 0.000 0.284 452 A C 0.463 178.059 177.584 0.020 0.000 1.115 452 A CA 0.378 52.369 52.037 -0.077 0.000 0.812 452 A CB 0.850 19.679 19.000 -0.286 0.000 1.064 452 A HN 0.606 nan 8.150 nan 0.000 0.489 453 S N 1.441 117.121 115.700 -0.033 0.000 2.823 453 S HA 0.507 4.975 4.470 -0.002 0.000 0.316 453 S C 0.801 175.132 174.600 -0.448 0.000 1.116 453 S CA -0.798 57.226 58.200 -0.295 0.000 0.911 453 S CB 0.908 63.999 63.200 -0.182 0.000 1.276 453 S HN 0.632 nan 8.310 nan 0.000 0.565 454 R N -0.595 119.538 120.500 -0.611 0.000 2.148 454 R HA 0.045 4.383 4.340 -0.002 0.000 0.227 454 R C 1.373 177.598 176.300 -0.125 0.000 1.103 454 R CA 1.129 56.993 56.100 -0.392 0.000 0.983 454 R CB -0.813 29.291 30.300 -0.327 0.000 0.874 454 R HN 0.495 nan 8.270 nan 0.000 0.451 455 L N 0.106 121.267 121.223 -0.104 0.000 2.253 455 L HA 0.041 4.380 4.340 -0.002 0.000 0.205 455 L C 1.668 178.542 176.870 0.007 0.000 1.078 455 L CA 1.270 56.090 54.840 -0.033 0.000 0.805 455 L CB -0.195 41.843 42.059 -0.034 0.000 0.963 455 L HN -0.121 nan 8.230 nan 0.000 0.459 456 K N 1.191 121.595 120.400 0.007 0.000 2.862 456 K HA 0.017 4.335 4.320 -0.002 0.000 0.229 456 K C 1.353 178.021 176.600 0.113 0.000 1.107 456 K CA -0.112 56.208 56.287 0.056 0.000 1.222 456 K CB -0.372 32.158 32.500 0.050 0.000 1.067 456 K HN 0.196 nan 8.250 nan 0.000 0.464 457 N N 0.204 118.980 118.700 0.127 0.000 2.314 457 N HA -0.125 4.614 4.740 -0.002 0.000 0.191 457 N C -0.601 175.086 175.510 0.296 0.000 1.007 457 N CA 1.075 54.264 53.050 0.233 0.000 0.883 457 N CB 0.134 38.724 38.487 0.172 0.000 0.969 457 N HN 0.116 nan 8.380 nan 0.000 0.441 458 T N -0.131 114.556 114.554 0.222 0.000 2.794 458 T HA 0.669 5.018 4.350 -0.002 0.000 0.280 458 T C 0.085 174.937 174.700 0.254 0.000 0.987 458 T CA -0.533 61.694 62.100 0.211 0.000 0.993 458 T CB 1.790 70.736 68.868 0.130 0.000 0.939 458 T HN 0.296 nan 8.240 nan 0.000 0.449 459 G N 1.515 110.501 108.800 0.309 0.000 2.725 459 G HA2 0.752 4.710 3.960 -0.002 0.000 0.288 459 G HA3 0.752 4.710 3.960 -0.002 0.000 0.288 459 G C -1.839 173.183 174.900 0.204 0.000 1.399 459 G CA -0.770 44.534 45.100 0.339 0.000 0.859 459 G HN 0.673 nan 8.290 nan 0.000 0.479 460 L N 0.517 121.861 121.223 0.202 0.000 2.386 460 L HA 0.669 5.008 4.340 -0.002 0.000 0.271 460 L C -0.509 176.426 176.870 0.108 0.000 0.993 460 L CA -0.898 53.907 54.840 -0.059 0.000 0.819 460 L CB 2.121 43.803 42.059 -0.628 0.000 1.294 460 L HN 0.608 nan 8.230 nan 0.000 0.414 461 L N 1.612 122.870 121.223 0.059 0.000 2.408 461 L HA 0.720 5.058 4.340 -0.002 0.000 0.268 461 L C -1.394 175.622 176.870 0.242 0.000 0.986 461 L CA -0.833 54.178 54.840 0.286 0.000 0.820 461 L CB 2.225 44.433 42.059 0.249 0.000 1.303 461 L HN 0.470 nan 8.230 nan 0.000 0.411 462 L N 3.240 124.728 121.223 0.443 0.000 2.357 462 L HA 0.636 4.974 4.340 -0.002 0.000 0.273 462 L C -1.136 175.993 176.870 0.432 0.000 1.080 462 L CA -0.282 54.790 54.840 0.387 0.000 0.803 462 L CB 1.626 44.013 42.059 0.546 0.000 1.174 462 L HN 0.702 nan 8.230 nan 0.000 0.443 463 L N 3.904 125.282 121.223 0.258 0.000 2.372 463 L HA 0.694 5.032 4.340 -0.002 0.000 0.274 463 L C -0.837 176.057 176.870 0.039 0.000 0.988 463 L CA 0.193 55.084 54.840 0.085 0.000 0.833 463 L CB 1.365 43.412 42.059 -0.020 0.000 1.236 463 L HN 0.850 nan 8.230 nan 0.000 0.410 464 S N 1.973 117.662 115.700 -0.017 0.000 2.627 464 S HA 0.682 5.150 4.470 -0.002 0.000 0.283 464 S C -0.823 173.608 174.600 -0.281 0.000 1.127 464 S CA -1.099 57.024 58.200 -0.128 0.000 0.863 464 S CB 1.719 64.908 63.200 -0.019 0.000 1.121 464 S HN 0.502 nan 8.310 nan 0.000 0.479 465 E N 0.913 120.915 120.200 -0.330 0.000 2.259 465 E HA 0.458 4.807 4.350 -0.002 0.000 0.281 465 E C -0.595 175.867 176.600 -0.230 0.000 1.037 465 E CA -0.771 55.416 56.400 -0.356 0.000 0.854 465 E CB 1.231 30.597 29.700 -0.557 0.000 1.051 465 E HN 0.549 nan 8.360 nan 0.000 0.409 466 V N -0.278 119.499 119.914 -0.229 0.000 2.407 466 V HA 0.653 4.772 4.120 -0.002 0.000 0.291 466 V C -0.071 175.994 176.094 -0.048 0.000 1.018 466 V CA -1.116 61.068 62.300 -0.193 0.000 0.842 466 V CB 1.421 32.890 31.823 -0.590 0.000 0.996 466 V HN 0.672 nan 8.190 nan 0.000 0.426 467 A N 5.385 128.207 122.820 0.004 0.000 2.671 467 A HA 0.573 4.892 4.320 -0.002 0.000 0.306 467 A C 0.884 178.392 177.584 -0.127 0.000 1.473 467 A CA -0.326 51.633 52.037 -0.129 0.000 1.155 467 A CB -0.192 18.543 19.000 -0.443 0.000 1.123 467 A HN 1.020 nan 8.150 nan 0.000 0.545 468 L N 2.617 123.786 121.223 -0.090 0.000 2.109 468 L HA 0.102 4.440 4.340 -0.002 0.000 0.207 468 L C 1.970 178.829 176.870 -0.018 0.000 1.086 468 L CA 0.981 55.808 54.840 -0.022 0.000 0.760 468 L CB -0.913 41.155 42.059 0.014 0.000 0.910 468 L HN 0.977 nan 8.230 nan 0.000 0.437 469 G N -0.090 108.639 108.800 -0.119 0.000 2.564 469 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.273 469 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.273 469 G C -0.266 174.642 174.900 0.015 0.000 1.242 469 G CA -0.404 44.557 45.100 -0.232 0.000 0.951 469 G HN 0.249 nan 8.290 nan 0.000 0.564 470 Q N -0.132 119.799 119.800 0.218 0.000 2.297 470 Q HA 0.374 4.713 4.340 -0.002 0.000 0.267 470 Q C 0.212 176.323 176.000 0.186 0.000 1.006 470 Q CA 0.144 56.076 55.803 0.215 0.000 0.896 470 Q CB 0.872 29.755 28.738 0.242 0.000 1.186 470 Q HN 0.629 nan 8.270 nan 0.000 0.392 471 C N 2.923 122.295 119.300 0.120 0.000 2.350 471 C HA 0.284 4.742 4.460 -0.002 0.000 0.348 471 C C 1.026 176.051 174.990 0.057 0.000 1.260 471 C CA -0.737 58.340 59.018 0.098 0.000 1.966 471 C CB 0.123 27.926 27.740 0.106 0.000 2.380 471 C HN 0.782 nan 8.230 nan 0.000 0.535 472 N N 2.310 121.030 118.700 0.033 0.000 2.500 472 N HA 0.116 4.855 4.740 -0.002 0.000 0.236 472 N C -0.555 174.942 175.510 -0.022 0.000 1.022 472 N CA -0.179 52.875 53.050 0.007 0.000 0.935 472 N CB 0.475 38.962 38.487 -0.000 0.000 1.147 472 N HN 0.702 nan 8.380 nan 0.000 0.512 473 E N 2.794 122.987 120.200 -0.011 0.000 2.257 473 E HA 0.125 4.474 4.350 -0.002 0.000 0.278 473 E C -0.777 175.811 176.600 -0.020 0.000 1.049 473 E CA -0.302 56.081 56.400 -0.028 0.000 0.876 473 E CB 1.187 30.886 29.700 -0.002 0.000 1.035 473 E HN 0.353 nan 8.360 nan 0.000 0.419 474 L N 3.570 124.767 121.223 -0.045 0.000 2.365 474 L HA 0.214 4.553 4.340 -0.002 0.000 0.273 474 L C 0.671 177.590 176.870 0.082 0.000 1.000 474 L CA -0.056 54.805 54.840 0.035 0.000 0.819 474 L CB 1.629 43.732 42.059 0.073 0.000 1.284 474 L HN 0.645 nan 8.230 nan 0.000 0.418 475 L N 1.371 122.655 121.223 0.101 0.000 2.127 475 L HA 0.073 4.411 4.340 -0.002 0.000 0.203 475 L C 0.479 177.437 176.870 0.147 0.000 1.080 475 L CA 0.741 55.635 54.840 0.090 0.000 0.768 475 L CB 0.267 42.360 42.059 0.057 0.000 0.924 475 L HN 0.692 nan 8.230 nan 0.000 0.444 476 E N -0.781 119.536 120.200 0.194 0.000 2.336 476 E HA 0.573 4.922 4.350 -0.002 0.000 0.267 476 E C -0.681 176.060 176.600 0.235 0.000 0.906 476 E CA -0.958 55.563 56.400 0.201 0.000 0.781 476 E CB 1.670 31.448 29.700 0.130 0.000 1.261 476 E HN -0.005 nan 8.360 nan 0.000 0.436 477 A N 1.920 124.752 122.820 0.021 0.000 2.577 477 A HA 0.089 4.408 4.320 -0.002 0.000 0.233 477 A C 0.163 177.668 177.584 -0.132 0.000 1.076 477 A CA 0.377 52.180 52.037 -0.389 0.000 0.767 477 A CB -0.114 18.680 19.000 -0.344 0.000 1.017 477 A HN 0.678 nan 8.150 nan 0.000 0.511 478 N N 0.894 119.475 118.700 -0.198 0.000 3.507 478 N HA 0.185 4.924 4.740 -0.002 0.000 0.212 478 N C -2.776 172.811 175.510 0.129 0.000 1.340 478 N CA -0.936 52.152 53.050 0.065 0.000 0.844 478 N CB 1.236 39.846 38.487 0.204 0.000 1.647 478 N HN 0.049 nan 8.380 nan 0.000 0.694 479 P HA -0.066 nan 4.420 nan 0.000 0.218 479 P C 0.374 177.781 177.300 0.177 0.000 1.146 479 P CA 1.327 64.523 63.100 0.161 0.000 0.813 479 P CB 0.337 32.111 31.700 0.123 0.000 0.778 480 K N -1.020 119.459 120.400 0.132 0.000 2.437 480 K HA 0.261 4.580 4.320 -0.002 0.000 0.198 480 K C 1.695 178.346 176.600 0.086 0.000 1.024 480 K CA 0.099 56.441 56.287 0.091 0.000 1.148 480 K CB -0.099 32.436 32.500 0.059 0.000 0.860 480 K HN 0.014 nan 8.250 nan 0.000 0.515 481 A N 1.447 124.369 122.820 0.171 0.000 1.986 481 A HA -0.287 4.031 4.320 -0.002 0.000 0.220 481 A C 2.151 179.725 177.584 -0.016 0.000 1.171 481 A CA 1.504 53.640 52.037 0.164 0.000 0.640 481 A CB -0.385 18.844 19.000 0.381 0.000 0.811 481 A HN 0.421 nan 8.150 nan 0.000 0.451 482 Q N -0.703 119.002 119.800 -0.159 0.000 2.096 482 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 482 Q C 2.041 177.842 176.000 -0.332 0.000 0.982 482 Q CA 1.733 57.178 55.803 -0.597 0.000 0.850 482 Q CB -0.574 27.713 28.738 -0.752 0.000 0.901 482 Q HN 0.599 nan 8.270 nan 0.000 0.422 483 G N 0.767 109.465 108.800 -0.170 0.000 2.450 483 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 483 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 483 G C 1.199 176.045 174.900 -0.091 0.000 1.130 483 G CA 0.669 45.702 45.100 -0.113 0.000 0.760 483 G HN 0.358 nan 8.290 nan 0.000 0.557 484 L N 0.273 121.455 121.223 -0.069 0.000 2.610 484 L HA 0.202 4.541 4.340 -0.002 0.000 0.232 484 L C 2.421 179.256 176.870 -0.058 0.000 1.149 484 L CA -0.351 54.463 54.840 -0.043 0.000 0.872 484 L CB -0.258 41.798 42.059 -0.004 0.000 0.992 484 L HN 0.177 nan 8.230 nan 0.000 0.447 485 L N -0.058 121.105 121.223 -0.100 0.000 1.970 485 L HA -0.159 4.179 4.340 -0.002 0.000 0.212 485 L C 0.997 177.812 176.870 -0.091 0.000 1.071 485 L CA 0.867 55.648 54.840 -0.099 0.000 0.751 485 L CB -0.405 41.566 42.059 -0.145 0.000 0.889 485 L HN 0.281 nan 8.230 nan 0.000 0.432 486 R N 0.015 120.457 120.500 -0.096 0.000 3.188 486 R HA -0.241 4.098 4.340 -0.002 0.000 0.247 486 R C 0.845 177.087 176.300 -0.098 0.000 0.918 486 R CA 0.153 56.204 56.100 -0.082 0.000 0.629 486 R CB -2.236 28.031 30.300 -0.055 0.000 1.087 486 R HN 0.763 nan 8.270 nan 0.000 0.462 487 G N -0.869 107.842 108.800 -0.148 0.000 2.397 487 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.211 487 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.211 487 G C 0.106 174.781 174.900 -0.374 0.000 1.077 487 G CA 0.101 45.077 45.100 -0.206 0.000 0.649 487 G HN 0.228 nan 8.290 nan 0.000 0.511 488 K N 0.933 121.194 120.400 -0.231 0.000 2.380 488 K HA 0.320 4.639 4.320 -0.002 0.000 0.267 488 K C 0.569 176.994 176.600 -0.291 0.000 0.990 488 K CA 0.403 56.585 56.287 -0.175 0.000 0.946 488 K CB 0.318 32.803 32.500 -0.026 0.000 0.937 488 K HN 0.610 nan 8.250 nan 0.000 0.491 489 H N -1.453 117.632 119.070 0.025 0.000 2.549 489 H HA 0.122 4.677 4.556 -0.002 0.000 0.279 489 H C -0.092 175.291 175.328 0.092 0.000 1.018 489 H CA -0.243 55.829 56.048 0.040 0.000 1.175 489 H CB 0.322 30.087 29.762 0.005 0.000 1.485 489 H HN 0.594 nan 8.280 nan 0.000 0.543 490 S N -1.702 114.121 115.700 0.205 0.000 2.597 490 S HA 0.366 4.835 4.470 -0.002 0.000 0.274 490 S C -0.739 173.952 174.600 0.153 0.000 1.132 490 S CA -1.093 57.232 58.200 0.209 0.000 0.835 490 S CB 1.681 64.972 63.200 0.153 0.000 1.092 490 S HN -0.026 nan 8.310 nan 0.000 0.457 491 T N 1.814 116.442 114.554 0.123 0.000 2.867 491 T HA 0.622 4.970 4.350 -0.002 0.000 0.282 491 T C -0.643 173.948 174.700 -0.182 0.000 1.000 491 T CA -0.597 61.475 62.100 -0.047 0.000 1.042 491 T CB 1.081 69.881 68.868 -0.112 0.000 0.973 491 T HN 0.678 nan 8.240 nan 0.000 0.465 492 K N 1.959 122.214 120.400 -0.242 0.000 2.535 492 K HA 0.525 4.844 4.320 -0.002 0.000 0.253 492 K C 0.048 176.421 176.600 -0.378 0.000 0.953 492 K CA -0.679 55.420 56.287 -0.314 0.000 0.863 492 K CB 0.927 33.328 32.500 -0.165 0.000 1.111 492 K HN 0.773 nan 8.250 nan 0.000 0.431 493 G N 5.199 113.728 108.800 -0.452 0.000 2.365 493 G HA2 0.171 4.130 3.960 -0.002 0.000 0.293 493 G HA3 0.171 4.130 3.960 -0.002 0.000 0.293 493 G C 0.187 175.027 174.900 -0.099 0.000 1.128 493 G CA -0.572 44.407 45.100 -0.201 0.000 0.971 493 G HN 0.489 nan 8.290 nan 0.000 0.422 494 M N 2.901 122.474 119.600 -0.045 0.000 2.364 494 M HA 0.164 4.643 4.480 -0.002 0.000 0.342 494 M C 1.004 177.301 176.300 -0.006 0.000 1.601 494 M CA -0.674 54.611 55.300 -0.026 0.000 1.156 494 M CB 0.064 32.660 32.600 -0.007 0.000 1.912 494 M HN 0.418 nan 8.290 nan 0.000 0.460 495 G N 2.467 111.271 108.800 0.007 0.000 2.476 495 G HA2 0.276 4.235 3.960 -0.002 0.000 0.286 495 G HA3 0.276 4.235 3.960 -0.002 0.000 0.286 495 G C 0.638 175.532 174.900 -0.009 0.000 1.177 495 G CA -0.535 44.569 45.100 0.007 0.000 0.870 495 G HN 0.840 nan 8.290 nan 0.000 0.528 496 K N -0.212 120.141 120.400 -0.078 0.000 2.366 496 K HA 0.181 4.499 4.320 -0.002 0.000 0.198 496 K C 0.572 177.167 176.600 -0.007 0.000 1.044 496 K CA 0.695 56.940 56.287 -0.070 0.000 0.973 496 K CB -0.051 32.363 32.500 -0.144 0.000 0.767 496 K HN 0.451 nan 8.250 nan 0.000 0.475 497 M N 0.316 119.944 119.600 0.047 0.000 2.324 497 M HA 0.454 4.933 4.480 -0.002 0.000 0.288 497 M C -1.528 174.958 176.300 0.311 0.000 1.097 497 M CA -0.729 54.677 55.300 0.177 0.000 0.928 497 M CB 2.606 35.344 32.600 0.230 0.000 1.648 497 M HN 0.034 nan 8.290 nan 0.000 0.460 498 A N 3.461 126.441 122.820 0.267 0.000 2.566 498 A HA 0.875 5.193 4.320 -0.002 0.000 0.290 498 A C -3.176 174.580 177.584 0.286 0.000 1.071 498 A CA -1.226 50.996 52.037 0.307 0.000 0.658 498 A CB 1.099 20.290 19.000 0.318 0.000 1.285 498 A HN 0.444 nan 8.150 nan 0.000 0.427 499 P HA 0.205 nan 4.420 nan 0.000 0.269 499 P C -0.377 177.103 177.300 0.300 0.000 1.211 499 P CA 0.423 63.755 63.100 0.386 0.000 0.781 499 P CB 0.476 32.514 31.700 0.564 0.000 0.877 500 S N 3.562 119.388 115.700 0.209 0.000 2.462 500 S HA 0.277 4.746 4.470 -0.002 0.000 0.294 500 S C -1.675 172.562 174.600 -0.605 0.000 1.144 500 S CA -1.078 57.093 58.200 -0.049 0.000 1.088 500 S CB 1.042 64.286 63.200 0.073 0.000 1.009 500 S HN 0.342 nan 8.310 nan 0.000 0.484 501 P HA -0.144 nan 4.420 nan 0.000 0.217 501 P C 1.264 178.034 177.300 -0.883 0.000 1.148 501 P CA 1.110 63.250 63.100 -1.601 0.000 0.828 501 P CB 0.047 31.356 31.700 -0.652 0.000 0.783 502 A N -1.053 121.437 122.820 -0.550 0.000 2.131 502 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 502 A C 1.587 178.906 177.584 -0.443 0.000 1.158 502 A CA 1.487 53.258 52.037 -0.444 0.000 0.665 502 A CB -1.261 17.456 19.000 -0.473 0.000 0.795 502 A HN 0.308 nan 8.150 nan 0.000 0.460 503 H N -2.252 116.725 119.070 -0.155 0.000 2.652 503 H HA 0.262 4.817 4.556 -0.002 0.000 0.274 503 H C -0.094 175.338 175.328 0.172 0.000 1.021 503 H CA -0.615 55.444 56.048 0.017 0.000 1.187 503 H CB -0.132 29.667 29.762 0.062 0.000 1.505 503 H HN 0.511 nan 8.280 nan 0.000 0.530 504 F N 1.138 121.132 119.950 0.073 0.000 2.545 504 F HA 0.126 4.652 4.527 -0.002 0.000 0.348 504 F C 0.767 176.562 175.800 -0.009 0.000 1.163 504 F CA -0.018 57.992 58.000 0.016 0.000 1.331 504 F CB 1.076 40.072 39.000 -0.007 0.000 1.138 504 F HN -0.010 nan 8.300 nan 0.000 0.602 505 I N 0.697 121.347 120.570 0.134 0.000 2.969 505 I HA 0.325 4.494 4.170 -0.002 0.000 0.307 505 I C -0.977 175.113 176.117 -0.045 0.000 1.149 505 I CA -0.320 61.000 61.300 0.034 0.000 1.008 505 I CB 2.562 40.565 38.000 0.005 0.000 1.232 505 I HN 0.407 nan 8.210 nan 0.000 0.435 506 T N 6.258 120.788 114.554 -0.040 0.000 2.794 506 T HA 0.552 4.900 4.350 -0.002 0.000 0.280 506 T C -0.984 173.673 174.700 -0.072 0.000 0.987 506 T CA -0.300 61.759 62.100 -0.067 0.000 0.993 506 T CB 1.288 70.132 68.868 -0.040 0.000 0.939 506 T HN 0.334 nan 8.240 nan 0.000 0.449 507 L N 4.597 125.764 121.223 -0.093 0.000 2.406 507 L HA 0.485 4.823 4.340 -0.002 0.000 0.270 507 L C -0.127 176.709 176.870 -0.057 0.000 0.982 507 L CA -0.173 54.625 54.840 -0.070 0.000 0.843 507 L CB 0.703 42.712 42.059 -0.084 0.000 1.225 507 L HN 0.606 nan 8.230 nan 0.000 0.412 508 N N 4.363 123.041 118.700 -0.036 0.000 2.716 508 N HA -0.224 4.514 4.740 -0.002 0.000 0.250 508 N C 0.971 176.444 175.510 -0.062 0.000 1.033 508 N CA 1.392 54.419 53.050 -0.038 0.000 0.727 508 N CB -1.146 37.327 38.487 -0.024 0.000 0.950 508 N HN 1.285 nan 8.380 nan 0.000 0.541 509 G N -2.606 106.158 108.800 -0.060 0.000 2.175 509 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 509 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 509 G C -0.076 174.775 174.900 -0.082 0.000 0.982 509 G CA 0.410 45.473 45.100 -0.062 0.000 0.641 509 G HN 0.566 nan 8.290 nan 0.000 0.527 510 S N 0.223 115.856 115.700 -0.112 0.000 2.513 510 S HA 0.685 5.153 4.470 -0.002 0.000 0.299 510 S C 0.069 174.559 174.600 -0.184 0.000 1.087 510 S CA -0.270 57.839 58.200 -0.151 0.000 1.012 510 S CB 2.000 65.086 63.200 -0.191 0.000 1.044 510 S HN 0.365 nan 8.310 nan 0.000 0.485 511 T N 2.427 116.850 114.554 -0.219 0.000 2.851 511 T HA 0.327 4.675 4.350 -0.002 0.000 0.298 511 T C -0.242 174.196 174.700 -0.437 0.000 0.977 511 T CA -0.198 61.729 62.100 -0.288 0.000 1.126 511 T CB 0.348 69.034 68.868 -0.304 0.000 0.916 511 T HN 0.351 nan 8.240 nan 0.000 0.529 512 V N 7.471 127.108 119.914 -0.461 0.000 2.334 512 V HA 0.295 4.414 4.120 -0.002 0.000 0.281 512 V C -1.802 173.906 176.094 -0.643 0.000 1.016 512 V CA -1.899 60.015 62.300 -0.644 0.000 0.832 512 V CB 1.351 32.834 31.823 -0.567 0.000 0.999 512 V HN 0.713 nan 8.190 nan 0.000 0.439 513 P HA 0.088 nan 4.420 nan 0.000 0.225 513 P C 0.584 177.987 177.300 0.173 0.000 1.768 513 P CA -0.232 62.661 63.100 -0.345 0.000 0.943 513 P CB 0.316 31.873 31.700 -0.238 0.000 1.936 514 L N -1.507 119.785 121.223 0.117 0.000 2.240 514 L HA 0.281 4.619 4.340 -0.002 0.000 0.211 514 L C 1.326 178.367 176.870 0.285 0.000 1.106 514 L CA 0.340 55.360 54.840 0.300 0.000 0.793 514 L CB -2.130 40.032 42.059 0.172 0.000 0.927 514 L HN -0.008 nan 8.230 nan 0.000 0.446 515 G N 1.575 110.559 108.800 0.306 0.000 2.163 515 G HA2 0.135 4.094 3.960 -0.002 0.000 0.239 515 G HA3 0.135 4.094 3.960 -0.002 0.000 0.239 515 G C -2.285 172.645 174.900 0.051 0.000 1.148 515 G CA -0.362 44.814 45.100 0.126 0.000 0.880 515 G HN 0.187 nan 8.290 nan 0.000 0.466 516 P HA 0.113 nan 4.420 nan 0.000 0.263 516 P C 0.427 177.766 177.300 0.065 0.000 1.175 516 P CA 0.596 63.681 63.100 -0.026 0.000 0.761 516 P CB 0.444 32.084 31.700 -0.101 0.000 0.794 517 A N 2.981 125.868 122.820 0.111 0.000 2.567 517 A HA 0.339 4.657 4.320 -0.002 0.000 0.240 517 A C 0.679 178.345 177.584 0.136 0.000 1.053 517 A CA 0.829 52.960 52.037 0.157 0.000 0.755 517 A CB -0.402 18.699 19.000 0.167 0.000 0.978 517 A HN 0.480 nan 8.150 nan 0.000 0.507 518 S N 0.830 116.621 115.700 0.152 0.000 2.667 518 S HA 0.408 4.877 4.470 -0.002 0.000 0.292 518 S C -0.858 173.809 174.600 0.112 0.000 1.126 518 S CA -0.757 57.515 58.200 0.120 0.000 0.881 518 S CB 1.389 64.660 63.200 0.120 0.000 1.132 518 S HN 0.814 nan 8.310 nan 0.000 0.492 519 D N 1.067 121.514 120.400 0.079 0.000 2.390 519 D HA 0.128 4.767 4.640 -0.002 0.000 0.249 519 D C 1.327 177.662 176.300 0.058 0.000 1.144 519 D CA 0.359 54.395 54.000 0.060 0.000 0.880 519 D CB 1.564 42.386 40.800 0.036 0.000 1.182 519 D HN 0.713 nan 8.370 nan 0.000 0.451 520 T N 0.607 115.195 114.554 0.056 0.000 3.035 520 T HA 0.200 4.549 4.350 -0.002 0.000 0.259 520 T C 1.488 176.207 174.700 0.031 0.000 1.078 520 T CA 0.705 62.838 62.100 0.054 0.000 1.132 520 T CB 0.211 69.118 68.868 0.064 0.000 0.900 520 T HN 0.641 nan 8.240 nan 0.000 0.480 521 G N 1.164 109.974 108.800 0.018 0.000 2.175 521 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.244 521 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.244 521 G C 0.009 174.910 174.900 0.002 0.000 0.982 521 G CA -0.059 45.047 45.100 0.009 0.000 0.641 521 G HN 0.632 nan 8.290 nan 0.000 0.527 522 I N 0.568 121.138 120.570 -0.001 0.000 2.529 522 I HA 0.564 4.733 4.170 -0.002 0.000 0.284 522 I C 0.104 176.203 176.117 -0.030 0.000 1.082 522 I CA -0.409 60.884 61.300 -0.011 0.000 1.406 522 I CB 1.404 39.399 38.000 -0.009 0.000 1.405 522 I HN 0.157 nan 8.210 nan 0.000 0.548 523 L N 7.418 128.624 121.223 -0.028 0.000 2.727 523 L HA 0.249 4.587 4.340 -0.002 0.000 0.255 523 L C -0.497 176.356 176.870 -0.029 0.000 0.983 523 L CA -0.092 54.725 54.840 -0.040 0.000 0.945 523 L CB 1.112 43.153 42.059 -0.029 0.000 1.242 523 L HN 0.547 nan 8.230 nan 0.000 0.449 524 N N 5.798 124.474 118.700 -0.039 0.000 2.332 524 N HA 0.015 4.754 4.740 -0.002 0.000 0.274 524 N C -1.485 174.022 175.510 -0.004 0.000 1.351 524 N CA -0.747 52.294 53.050 -0.016 0.000 0.875 524 N CB 0.973 39.450 38.487 -0.017 0.000 1.140 524 N HN 0.460 nan 8.380 nan 0.000 0.489 525 P HA -0.154 nan 4.420 nan 0.000 0.219 525 P C -0.588 176.719 177.300 0.012 0.000 1.144 525 P CA 1.316 64.421 63.100 0.007 0.000 0.806 525 P CB 0.200 31.906 31.700 0.010 0.000 0.771 526 E N -0.674 119.536 120.200 0.017 0.000 2.642 526 E HA 0.425 4.774 4.350 -0.002 0.000 0.374 526 E C -0.630 175.991 176.600 0.035 0.000 0.961 526 E CA -0.072 56.342 56.400 0.023 0.000 0.748 526 E CB 0.352 30.065 29.700 0.021 0.000 1.516 526 E HN 0.152 nan 8.360 nan 0.000 0.388 527 G N 2.425 111.252 108.800 0.045 0.000 2.361 527 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.331 527 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.331 527 G C -1.780 173.182 174.900 0.103 0.000 1.324 527 G CA -0.764 44.382 45.100 0.077 0.000 0.984 527 G HN 0.306 nan 8.290 nan 0.000 0.586 528 Y N 1.084 121.387 120.300 0.006 0.000 2.511 528 Y HA 0.545 5.093 4.550 -0.002 0.000 0.332 528 Y C 0.780 176.685 175.900 0.008 0.000 1.177 528 Y CA 0.735 58.836 58.100 0.002 0.000 1.422 528 Y CB 0.927 39.387 38.460 0.001 0.000 1.271 528 Y HN 0.518 nan 8.280 nan 0.000 0.550 529 T N 7.969 122.128 114.554 -0.659 0.000 2.758 529 T HA 0.379 4.728 4.350 -0.002 0.000 0.285 529 T C -0.140 174.038 174.700 -0.870 0.000 0.981 529 T CA -0.689 61.095 62.100 -0.527 0.000 0.965 529 T CB 0.275 68.961 68.868 -0.303 0.000 0.927 529 T HN 0.556 nan 8.240 nan 0.000 0.448 530 L N 3.590 124.509 121.223 -0.506 0.000 2.514 530 L HA 0.052 4.391 4.340 -0.002 0.000 0.280 530 L C 1.558 178.242 176.870 -0.309 0.000 1.223 530 L CA -0.211 54.437 54.840 -0.320 0.000 0.864 530 L CB 0.179 42.224 42.059 -0.023 0.000 1.118 530 L HN 0.646 nan 8.230 nan 0.000 0.494 531 N N 0.794 119.316 118.700 -0.296 0.000 2.092 531 N HA -0.037 4.702 4.740 -0.002 0.000 0.189 531 N C -0.750 174.385 175.510 -0.625 0.000 1.040 531 N CA 1.241 53.947 53.050 -0.573 0.000 0.845 531 N CB 0.080 38.079 38.487 -0.812 0.000 1.017 531 N HN 0.374 nan 8.380 nan 0.000 0.426 532 Y N 0.026 120.387 120.300 0.103 0.000 2.562 532 Y HA 0.423 4.972 4.550 -0.002 0.000 0.343 532 Y C 0.136 176.108 175.900 0.120 0.000 1.025 532 Y CA -1.430 56.750 58.100 0.133 0.000 1.082 532 Y CB 0.506 39.078 38.460 0.186 0.000 1.264 532 Y HN -0.120 nan 8.280 nan 0.000 0.478 533 N N 1.276 120.140 118.700 0.272 0.000 2.344 533 N HA 0.048 4.787 4.740 -0.002 0.000 0.236 533 N C -0.717 174.804 175.510 0.019 0.000 1.279 533 N CA 0.218 53.284 53.050 0.026 0.000 0.882 533 N CB 0.516 38.942 38.487 -0.103 0.000 1.110 533 N HN 0.642 nan 8.380 nan 0.000 0.436 534 E N 0.347 120.417 120.200 -0.217 0.000 2.241 534 E HA 0.408 4.757 4.350 -0.002 0.000 0.263 534 E C -1.599 174.804 176.600 -0.328 0.000 0.882 534 E CA -0.418 55.984 56.400 0.003 0.000 0.769 534 E CB 0.621 30.491 29.700 0.283 0.000 1.185 534 E HN 0.286 nan 8.360 nan 0.000 0.415 535 F N 4.235 124.306 119.950 0.201 0.000 2.482 535 F HA 0.611 5.136 4.527 -0.003 0.000 0.331 535 F C -0.417 175.388 175.800 0.008 0.000 1.115 535 F CA -0.864 57.202 58.000 0.110 0.000 0.955 535 F CB 1.099 40.214 39.000 0.192 0.000 1.136 535 F HN 0.263 nan 8.300 nan 0.000 0.452 536 I N 3.746 124.308 120.570 -0.013 0.000 2.534 536 I HA 0.526 4.694 4.170 -0.002 0.000 0.288 536 I C -0.800 175.098 176.117 -0.365 0.000 1.077 536 I CA -0.857 60.226 61.300 -0.361 0.000 1.051 536 I CB 2.101 39.670 38.000 -0.719 0.000 1.234 536 I HN 0.382 nan 8.210 nan 0.000 0.425 537 V N 2.362 122.058 119.914 -0.364 0.000 2.715 537 V HA 0.534 4.653 4.120 -0.002 0.000 0.310 537 V C -0.675 175.136 176.094 -0.471 0.000 1.054 537 V CA -0.419 61.739 62.300 -0.237 0.000 0.928 537 V CB 1.662 33.486 31.823 0.002 0.000 1.007 537 V HN 0.653 nan 8.190 nan 0.000 0.437 538 Y N 1.027 121.331 120.300 0.008 0.000 2.555 538 Y HA 0.548 5.096 4.550 -0.002 0.000 0.259 538 Y C 0.986 176.884 175.900 -0.003 0.000 1.179 538 Y CA -0.300 57.795 58.100 -0.008 0.000 1.230 538 Y CB 0.589 39.037 38.460 -0.021 0.000 1.146 538 Y HN 0.659 nan 8.280 nan 0.000 0.526 539 S N 0.286 116.042 115.700 0.094 0.000 2.594 539 S HA 0.275 4.744 4.470 -0.002 0.000 0.296 539 S C -2.051 172.574 174.600 0.041 0.000 1.124 539 S CA -1.082 57.154 58.200 0.059 0.000 1.011 539 S CB 2.053 65.282 63.200 0.048 0.000 1.016 539 S HN -0.134 nan 8.310 nan 0.000 0.485 540 P HA -0.142 nan 4.420 nan 0.000 0.216 540 P C 1.259 178.591 177.300 0.053 0.000 1.150 540 P CA 0.908 64.038 63.100 0.051 0.000 0.843 540 P CB -0.011 31.713 31.700 0.040 0.000 0.787 541 N N -0.314 118.398 118.700 0.020 0.000 2.635 541 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 541 N C 0.987 176.437 175.510 -0.101 0.000 1.155 541 N CA 0.939 53.983 53.050 -0.011 0.000 0.927 541 N CB -0.736 37.728 38.487 -0.038 0.000 0.976 541 N HN 0.332 nan 8.380 nan 0.000 0.448 542 Q N -0.061 119.701 119.800 -0.063 0.000 2.220 542 Q HA 0.286 4.625 4.340 -0.002 0.000 0.205 542 Q C -0.701 175.328 176.000 0.048 0.000 0.865 542 Q CA -0.114 55.597 55.803 -0.153 0.000 0.960 542 Q CB 1.100 29.792 28.738 -0.076 0.000 1.097 542 Q HN 0.129 nan 8.270 nan 0.000 0.493 543 V N 0.595 120.631 119.914 0.203 0.000 2.789 543 V HA 0.488 4.606 4.120 -0.002 0.000 0.311 543 V C -0.691 175.562 176.094 0.265 0.000 1.073 543 V CA -0.865 61.581 62.300 0.244 0.000 0.921 543 V CB 2.388 34.327 31.823 0.193 0.000 1.009 543 V HN 0.064 nan 8.190 nan 0.000 0.426 544 R N 4.277 124.797 120.500 0.033 0.000 2.631 544 R HA 0.491 4.830 4.340 -0.002 0.000 0.289 544 R C -0.915 175.277 176.300 -0.179 0.000 1.303 544 R CA -0.559 55.455 56.100 -0.143 0.000 0.989 544 R CB 1.138 31.122 30.300 -0.528 0.000 1.208 544 R HN 0.798 nan 8.270 nan 0.000 0.461 545 M N 4.020 123.576 119.600 -0.074 0.000 2.251 545 M HA 0.061 4.539 4.480 -0.002 0.000 0.343 545 M C 0.951 177.145 176.300 -0.178 0.000 1.245 545 M CA 0.531 55.796 55.300 -0.059 0.000 1.061 545 M CB 0.608 33.225 32.600 0.029 0.000 1.723 545 M HN 0.471 nan 8.290 nan 0.000 0.449 546 R N 2.149 122.497 120.500 -0.255 0.000 2.191 546 R HA 0.252 4.591 4.340 -0.002 0.000 0.187 546 R C -0.453 175.458 176.300 -0.649 0.000 1.078 546 R CA 0.887 56.648 56.100 -0.565 0.000 1.139 546 R CB 0.360 30.177 30.300 -0.806 0.000 1.120 546 R HN 0.584 nan 8.270 nan 0.000 0.536 547 Y N 0.069 120.366 120.300 -0.005 0.000 2.499 547 Y HA 0.545 5.093 4.550 -0.003 0.000 0.347 547 Y C -0.360 175.570 175.900 0.050 0.000 0.987 547 Y CA -0.876 57.240 58.100 0.028 0.000 1.044 547 Y CB 2.125 40.584 38.460 -0.002 0.000 1.245 547 Y HN -0.156 nan 8.280 nan 0.000 0.461 548 L N 4.403 125.768 121.223 0.237 0.000 2.342 548 L HA 0.511 4.850 4.340 -0.002 0.000 0.276 548 L C -1.712 175.248 176.870 0.151 0.000 0.997 548 L CA -0.920 53.979 54.840 0.098 0.000 0.838 548 L CB 0.736 42.781 42.059 -0.023 0.000 1.224 548 L HN 0.571 nan 8.230 nan 0.000 0.416 549 L N 5.089 126.372 121.223 0.100 0.000 2.305 549 L HA 0.326 4.665 4.340 -0.002 0.000 0.281 549 L C 0.225 177.114 176.870 0.031 0.000 1.085 549 L CA 0.310 55.197 54.840 0.077 0.000 0.813 549 L CB 0.921 43.019 42.059 0.064 0.000 1.157 549 L HN 0.436 nan 8.230 nan 0.000 0.436 550 K N 4.433 124.882 120.400 0.082 0.000 2.253 550 K HA 0.574 4.892 4.320 -0.002 0.000 0.277 550 K C -1.053 175.531 176.600 -0.025 0.000 1.053 550 K CA -0.250 56.080 56.287 0.072 0.000 0.892 550 K CB 0.471 33.102 32.500 0.217 0.000 1.102 550 K HN 0.526 nan 8.250 nan 0.000 0.469 551 I N 3.163 123.671 120.570 -0.104 0.000 2.569 551 I HA 0.194 4.362 4.170 -0.002 0.000 0.296 551 I C -0.484 175.441 176.117 -0.320 0.000 1.028 551 I CA -0.944 60.182 61.300 -0.289 0.000 1.082 551 I CB 2.221 39.899 38.000 -0.536 0.000 1.264 551 I HN 0.561 nan 8.210 nan 0.000 0.429 552 Q N 5.394 124.998 119.800 -0.326 0.000 2.372 552 Q HA 0.434 4.773 4.340 -0.002 0.000 0.259 552 Q C -1.673 174.153 176.000 -0.292 0.000 0.993 552 Q CA -0.637 55.062 55.803 -0.174 0.000 0.854 552 Q CB 1.021 29.727 28.738 -0.054 0.000 1.231 552 Q HN 0.422 nan 8.270 nan 0.000 0.462 553 F N 2.898 122.811 119.950 -0.061 0.000 2.410 553 F HA 0.296 4.822 4.527 -0.003 0.000 0.348 553 F C 0.472 176.257 175.800 -0.024 0.000 1.106 553 F CA -0.600 57.286 58.000 -0.191 0.000 1.163 553 F CB 0.819 39.562 39.000 -0.427 0.000 1.129 553 F HN 0.417 nan 8.300 nan 0.000 0.516 554 N N 4.928 123.674 118.700 0.077 0.000 2.621 554 N HA 0.228 4.967 4.740 -0.002 0.000 0.237 554 N C -0.730 174.864 175.510 0.139 0.000 0.997 554 N CA -0.289 52.856 53.050 0.159 0.000 0.918 554 N CB 0.654 39.196 38.487 0.092 0.000 1.122 554 N HN 0.264 nan 8.380 nan 0.000 0.510 555 F N 0.647 120.697 119.950 0.167 0.000 2.373 555 F HA 0.367 4.894 4.527 0.000 0.000 0.302 555 F C 1.074 176.942 175.800 0.113 0.000 1.247 555 F CA -0.522 57.578 58.000 0.167 0.000 1.169 555 F CB 0.519 39.596 39.000 0.127 0.000 1.309 555 F HN 0.087 nan 8.300 nan 0.000 0.537 556 L N 1.151 122.549 121.223 0.292 0.000 2.349 556 L HA 0.632 4.970 4.340 -0.002 0.000 0.278 556 L C -0.566 176.388 176.870 0.141 0.000 0.996 556 L CA -0.615 54.324 54.840 0.165 0.000 0.825 556 L CB 1.596 43.719 42.059 0.106 0.000 1.243 556 L HN 0.627 nan 8.230 nan 0.000 0.412 557 Q N 0.000 119.864 119.800 0.106 0.000 2.315 557 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 557 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 557 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 557 Q HN 0.000 nan 8.270 nan 0.000 0.481