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 2prg_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.611 116.307 115.700 -0.007 0.000 2.374 208 S HA -0.255 4.214 4.470 -0.002 0.000 0.227 208 S C 1.717 176.314 174.600 -0.005 0.000 1.037 208 S CA 1.782 59.976 58.200 -0.010 0.000 1.024 208 S CB -0.477 62.715 63.200 -0.014 0.000 0.861 208 S HN 0.597 nan 8.310 nan 0.000 0.456 209 A N 2.076 124.895 122.820 -0.002 0.000 1.877 209 A HA -0.182 4.138 4.320 -0.002 0.000 0.216 209 A C 1.867 179.454 177.584 0.006 0.000 1.186 209 A CA 1.750 53.788 52.037 0.002 0.000 0.620 209 A CB -0.686 18.315 19.000 0.002 0.000 0.822 209 A HN 0.401 nan 8.150 nan 0.000 0.443 210 D N 0.024 120.427 120.400 0.005 0.000 2.144 210 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 210 D C 1.970 178.278 176.300 0.014 0.000 0.978 210 D CA 0.943 54.947 54.000 0.007 0.000 0.833 210 D CB -0.278 40.524 40.800 0.003 0.000 0.961 210 D HN 0.456 nan 8.370 nan 0.000 0.470 211 L N 0.608 121.837 121.223 0.011 0.000 2.083 211 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 211 L C 2.515 179.398 176.870 0.021 0.000 1.083 211 L CA 0.851 55.700 54.840 0.015 0.000 0.752 211 L CB -0.191 41.868 42.059 -0.000 0.000 0.899 211 L HN -0.077 nan 8.230 nan 0.000 0.433 212 R N 0.175 120.685 120.500 0.016 0.000 2.073 212 R HA 0.006 4.345 4.340 -0.002 0.000 0.229 212 R C 2.314 178.640 176.300 0.044 0.000 1.120 212 R CA 1.323 57.435 56.100 0.020 0.000 0.967 212 R CB -0.968 29.337 30.300 0.009 0.000 0.862 212 R HN 0.296 nan 8.270 nan 0.000 0.436 213 A N 1.339 124.184 122.820 0.042 0.000 1.933 213 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 213 A C 2.151 179.789 177.584 0.091 0.000 1.175 213 A CA 1.098 53.170 52.037 0.058 0.000 0.628 213 A CB -0.456 18.564 19.000 0.034 0.000 0.814 213 A HN 0.213 nan 8.150 nan 0.000 0.444 214 L N -0.297 120.971 121.223 0.076 0.000 2.056 214 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 214 L C 2.587 179.549 176.870 0.155 0.000 1.078 214 L CA 2.111 57.014 54.840 0.106 0.000 0.749 214 L CB -0.870 41.232 42.059 0.072 0.000 0.901 214 L HN 0.314 nan 8.230 nan 0.000 0.433 215 A N -0.432 122.457 122.820 0.114 0.000 1.902 215 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 215 A C 2.478 180.154 177.584 0.152 0.000 1.181 215 A CA 2.013 54.116 52.037 0.111 0.000 0.623 215 A CB -0.608 18.423 19.000 0.052 0.000 0.818 215 A HN 0.520 nan 8.150 nan 0.000 0.443 216 K N -1.315 119.177 120.400 0.153 0.000 2.103 216 K HA -0.210 4.109 4.320 -0.002 0.000 0.204 216 K C 2.010 178.731 176.600 0.201 0.000 1.052 216 K CA 1.529 57.930 56.287 0.189 0.000 0.945 216 K CB -0.322 32.264 32.500 0.143 0.000 0.722 216 K HN 0.658 nan 8.250 nan 0.000 0.443 217 H N 0.789 119.922 119.070 0.104 0.000 2.319 217 H HA -0.113 4.442 4.556 -0.002 0.000 0.299 217 H C 1.788 177.191 175.328 0.126 0.000 1.092 217 H CA 2.180 58.279 56.048 0.085 0.000 1.302 217 H CB -0.190 29.604 29.762 0.053 0.000 1.373 217 H HN 0.152 nan 8.280 nan 0.000 0.497 218 L N -0.986 120.309 121.223 0.120 0.000 2.056 218 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 218 L C 2.272 179.330 176.870 0.314 0.000 1.078 218 L CA 1.304 56.249 54.840 0.176 0.000 0.749 218 L CB -0.594 41.633 42.059 0.280 0.000 0.901 218 L HN 0.337 nan 8.230 nan 0.000 0.433 219 Y N 1.254 121.612 120.300 0.097 0.000 2.181 219 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 219 Y C 2.292 178.258 175.900 0.111 0.000 1.146 219 Y CA 1.340 59.472 58.100 0.052 0.000 1.164 219 Y CB -0.389 38.066 38.460 -0.010 0.000 0.982 219 Y HN 0.240 nan 8.280 nan 0.000 0.515 220 D N -0.709 119.681 120.400 -0.017 0.000 2.117 220 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 220 D C 2.424 178.682 176.300 -0.070 0.000 0.987 220 D CA 1.894 55.819 54.000 -0.126 0.000 0.829 220 D CB -0.520 40.233 40.800 -0.077 0.000 0.961 220 D HN 0.499 nan 8.370 nan 0.000 0.460 221 S N -0.218 115.451 115.700 -0.051 0.000 2.428 221 S HA -0.190 4.280 4.470 -0.002 0.000 0.230 221 S C 2.138 176.824 174.600 0.142 0.000 1.014 221 S CA 0.421 58.606 58.200 -0.026 0.000 0.957 221 S CB -0.688 62.417 63.200 -0.157 0.000 0.784 221 S HN 0.335 nan 8.310 nan 0.000 0.499 222 Y N 2.452 122.840 120.300 0.146 0.000 2.200 222 Y HA 0.018 4.567 4.550 -0.001 0.000 0.290 222 Y C 2.018 177.927 175.900 0.014 0.000 1.137 222 Y CA 1.085 59.241 58.100 0.093 0.000 1.163 222 Y CB -0.390 38.187 38.460 0.195 0.000 0.988 222 Y HN 0.154 nan 8.280 nan 0.000 0.518 223 I N 0.818 121.523 120.570 0.224 0.000 2.286 223 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 223 I C 2.107 178.196 176.117 -0.047 0.000 1.115 223 I CA 1.594 62.927 61.300 0.054 0.000 1.392 223 I CB -1.026 36.889 38.000 -0.142 0.000 1.065 223 I HN 0.317 nan 8.210 nan 0.000 0.418 224 K N 0.008 120.357 120.400 -0.084 0.000 2.228 224 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 224 K C 2.118 178.601 176.600 -0.196 0.000 1.051 224 K CA 0.896 57.113 56.287 -0.117 0.000 0.960 224 K CB 0.167 32.608 32.500 -0.100 0.000 0.743 224 K HN 0.183 nan 8.250 nan 0.000 0.458 225 S N 0.134 115.622 115.700 -0.354 0.000 2.456 225 S HA 0.110 4.580 4.470 -0.002 0.000 0.224 225 S C 0.050 174.221 174.600 -0.715 0.000 1.035 225 S CA 0.335 58.167 58.200 -0.614 0.000 0.940 225 S CB 0.155 62.798 63.200 -0.927 0.000 0.799 225 S HN 0.046 nan 8.310 nan 0.000 0.508 226 F N 1.610 121.405 119.950 -0.258 0.000 2.375 226 F HA 0.439 4.965 4.527 -0.002 0.000 0.361 226 F C -1.942 173.747 175.800 -0.186 0.000 1.117 226 F CA -2.728 55.097 58.000 -0.291 0.000 1.037 226 F CB 0.756 39.432 39.000 -0.540 0.000 1.192 226 F HN -0.096 nan 8.300 nan 0.000 0.452 227 P HA -0.157 nan 4.420 nan 0.000 0.213 227 P C 0.185 177.509 177.300 0.040 0.000 1.170 227 P CA 0.902 64.016 63.100 0.023 0.000 0.898 227 P CB 0.325 32.035 31.700 0.017 0.000 0.787 228 L N 1.113 122.360 121.223 0.040 0.000 2.302 228 L HA 0.246 4.585 4.340 -0.002 0.000 0.285 228 L C 0.285 177.178 176.870 0.040 0.000 1.090 228 L CA -0.344 54.521 54.840 0.042 0.000 0.866 228 L CB -0.818 41.263 42.059 0.037 0.000 1.244 228 L HN -0.010 nan 8.230 nan 0.000 0.435 229 T N 0.122 114.726 114.554 0.082 0.000 2.816 229 T HA 0.209 4.558 4.350 -0.002 0.000 0.282 229 T C 1.112 175.895 174.700 0.137 0.000 0.993 229 T CA -0.347 61.839 62.100 0.145 0.000 0.994 229 T CB 0.984 69.996 68.868 0.240 0.000 1.025 229 T HN 0.593 nan 8.240 nan 0.000 0.529 230 K N 0.267 120.773 120.400 0.177 0.000 2.097 230 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 230 K C 2.425 179.094 176.600 0.114 0.000 1.049 230 K CA 1.183 57.551 56.287 0.135 0.000 0.933 230 K CB -0.840 31.746 32.500 0.143 0.000 0.717 230 K HN 0.712 nan 8.250 nan 0.000 0.442 231 A N 1.535 124.433 122.820 0.130 0.000 1.883 231 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 231 A C 1.892 179.527 177.584 0.086 0.000 1.186 231 A CA 1.833 53.932 52.037 0.103 0.000 0.624 231 A CB -0.371 18.701 19.000 0.121 0.000 0.822 231 A HN 0.333 nan 8.150 nan 0.000 0.444 232 K N -0.395 120.059 120.400 0.091 0.000 2.057 232 K HA 0.023 4.342 4.320 -0.002 0.000 0.206 232 K C 2.362 179.004 176.600 0.070 0.000 1.050 232 K CA 1.014 57.345 56.287 0.073 0.000 0.935 232 K CB -0.336 32.208 32.500 0.072 0.000 0.715 232 K HN 0.420 nan 8.250 nan 0.000 0.439 233 A N 1.945 124.812 122.820 0.079 0.000 1.883 233 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 233 A C 2.043 179.673 177.584 0.076 0.000 1.186 233 A CA 1.400 53.487 52.037 0.082 0.000 0.624 233 A CB -0.318 18.734 19.000 0.088 0.000 0.822 233 A HN 0.116 nan 8.150 nan 0.000 0.444 234 R N -0.023 120.518 120.500 0.070 0.000 2.092 234 R HA 0.011 4.350 4.340 -0.002 0.000 0.231 234 R C 2.333 178.657 176.300 0.039 0.000 1.119 234 R CA 1.358 57.491 56.100 0.055 0.000 0.970 234 R CB -1.612 28.717 30.300 0.049 0.000 0.864 234 R HN 0.530 nan 8.270 nan 0.000 0.440 235 A N 1.675 124.519 122.820 0.041 0.000 1.851 235 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 235 A C 2.371 179.967 177.584 0.021 0.000 1.195 235 A CA 1.448 53.503 52.037 0.029 0.000 0.622 235 A CB -0.657 18.363 19.000 0.034 0.000 0.831 235 A HN 0.192 nan 8.150 nan 0.000 0.444 236 I N -0.251 120.338 120.570 0.032 0.000 2.151 236 I HA -0.299 3.871 4.170 -0.002 0.000 0.243 236 I C 2.241 178.358 176.117 0.001 0.000 1.080 236 I CA 1.446 62.761 61.300 0.026 0.000 1.339 236 I CB -0.412 37.619 38.000 0.052 0.000 1.039 236 I HN 0.281 nan 8.210 nan 0.000 0.409 237 L N -0.213 121.017 121.223 0.012 0.000 2.456 237 L HA -0.140 4.199 4.340 -0.002 0.000 0.224 237 L C 2.257 179.094 176.870 -0.055 0.000 1.148 237 L CA 0.955 55.778 54.840 -0.029 0.000 0.825 237 L CB -0.657 41.424 42.059 0.036 0.000 0.937 237 L HN 0.283 nan 8.230 nan 0.000 0.450 238 T N -1.503 113.034 114.554 -0.027 0.000 3.033 238 T HA 0.178 4.527 4.350 -0.002 0.000 0.248 238 T C 1.387 176.065 174.700 -0.037 0.000 1.040 238 T CA 1.062 63.144 62.100 -0.029 0.000 1.133 238 T CB 0.603 69.465 68.868 -0.009 0.000 0.895 238 T HN 0.519 nan 8.240 nan 0.000 0.465 239 G N 1.022 109.804 108.800 -0.030 0.000 2.425 239 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.177 239 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.177 239 G C 0.309 175.201 174.900 -0.014 0.000 0.999 239 G CA -0.384 44.698 45.100 -0.029 0.000 0.723 239 G HN 0.358 nan 8.290 nan 0.000 0.491 240 K N 0.146 120.543 120.400 -0.005 0.000 2.706 240 K HA 0.439 4.758 4.320 -0.002 0.000 0.290 240 K C 0.936 177.540 176.600 0.006 0.000 1.063 240 K CA 0.678 56.966 56.287 0.002 0.000 0.967 240 K CB -0.282 32.224 32.500 0.009 0.000 1.157 240 K HN 0.496 nan 8.250 nan 0.000 0.476 241 T N 0.663 115.224 114.554 0.012 0.000 1.090 241 T HA -0.189 4.160 4.350 -0.002 0.000 0.709 241 T C -0.397 174.310 174.700 0.011 0.000 0.980 241 T CA 0.712 62.821 62.100 0.014 0.000 3.755 241 T CB -0.968 67.912 68.868 0.021 0.000 2.125 241 T HN 0.618 nan 8.240 nan 0.000 0.375 242 T N 4.330 118.889 114.554 0.009 0.000 2.992 242 T HA 0.467 4.816 4.350 -0.002 0.000 0.299 242 T C 0.822 175.527 174.700 0.009 0.000 1.027 242 T CA 0.372 62.476 62.100 0.007 0.000 1.001 242 T CB -0.085 68.786 68.868 0.004 0.000 1.005 242 T HN 0.852 nan 8.240 nan 0.000 0.599 243 D N 3.145 123.552 120.400 0.011 0.000 2.148 243 D HA 0.021 4.660 4.640 -0.002 0.000 0.577 243 D C -0.158 176.150 176.300 0.014 0.000 0.879 243 D CA -0.255 53.752 54.000 0.012 0.000 1.108 243 D CB 0.043 40.852 40.800 0.015 0.000 1.442 243 D HN 0.672 nan 8.370 nan 0.000 0.437 244 K N -0.291 120.118 120.400 0.016 0.000 2.712 244 K HA 0.387 4.706 4.320 -0.002 0.000 0.274 244 K C -1.936 174.679 176.600 0.025 0.000 1.025 244 K CA -0.666 55.634 56.287 0.022 0.000 0.904 244 K CB 1.354 33.871 32.500 0.029 0.000 1.392 244 K HN -0.081 nan 8.250 nan 0.000 0.392 245 S N 1.739 117.457 115.700 0.029 0.000 2.475 245 S HA 0.579 5.048 4.470 -0.002 0.000 0.298 245 S C -2.410 172.223 174.600 0.056 0.000 1.119 245 S CA -1.271 56.941 58.200 0.020 0.000 1.085 245 S CB 0.624 63.825 63.200 0.002 0.000 1.028 245 S HN 0.479 nan 8.310 nan 0.000 0.489 246 P HA 0.126 nan 4.420 nan 0.000 0.264 246 P C -0.900 176.494 177.300 0.157 0.000 1.193 246 P CA -0.168 63.004 63.100 0.119 0.000 0.763 246 P CB 0.051 31.818 31.700 0.111 0.000 0.810 247 F N 4.865 124.856 119.950 0.068 0.000 2.543 247 F HA 0.206 4.732 4.527 -0.001 0.000 0.375 247 F C 0.041 175.919 175.800 0.129 0.000 1.075 247 F CA -0.194 57.846 58.000 0.067 0.000 1.225 247 F CB 0.467 39.491 39.000 0.041 0.000 1.099 247 F HN 0.043 nan 8.300 nan 0.000 0.561 248 V N 8.881 128.545 119.914 -0.417 0.000 2.370 248 V HA 0.432 4.551 4.120 -0.002 0.000 0.279 248 V C -0.353 175.613 176.094 -0.214 0.000 1.029 248 V CA -0.641 61.580 62.300 -0.131 0.000 0.870 248 V CB 0.822 32.646 31.823 0.001 0.000 0.984 248 V HN 0.644 nan 8.190 nan 0.000 0.451 249 I N 8.797 129.327 120.570 -0.066 0.000 2.291 249 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 249 I C 0.063 176.076 176.117 -0.172 0.000 1.050 249 I CA -0.339 60.844 61.300 -0.194 0.000 1.245 249 I CB 0.749 38.619 38.000 -0.218 0.000 1.405 249 I HN 0.896 nan 8.210 nan 0.000 0.478 250 Y N 3.684 123.800 120.300 -0.306 0.000 2.527 250 Y HA 0.414 4.963 4.550 -0.001 0.000 0.247 250 Y C -0.112 175.708 175.900 -0.134 0.000 1.138 250 Y CA -0.941 57.067 58.100 -0.155 0.000 1.228 250 Y CB 0.017 38.446 38.460 -0.052 0.000 1.252 250 Y HN 0.516 nan 8.280 nan 0.000 0.531 251 D N -1.697 118.204 120.400 -0.833 0.000 2.792 251 D HA 0.070 4.709 4.640 -0.002 0.000 0.335 251 D C 0.308 176.325 176.300 -0.473 0.000 1.353 251 D CA -0.520 53.199 54.000 -0.468 0.000 0.839 251 D CB 0.629 41.150 40.800 -0.465 0.000 1.396 251 D HN -0.006 nan 8.370 nan 0.000 0.479 252 M N 0.688 120.237 119.600 -0.086 0.000 2.159 252 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 252 M C 1.459 177.703 176.300 -0.092 0.000 1.063 252 M CA 1.593 56.888 55.300 -0.008 0.000 1.110 252 M CB -0.851 31.797 32.600 0.080 0.000 1.374 252 M HN 0.356 nan 8.290 nan 0.000 0.411 253 N N -0.315 118.304 118.700 -0.135 0.000 2.058 253 N HA -0.134 4.605 4.740 -0.002 0.000 0.191 253 N C 1.749 177.203 175.510 -0.093 0.000 1.037 253 N CA 2.028 55.023 53.050 -0.091 0.000 0.848 253 N CB -0.838 37.599 38.487 -0.084 0.000 1.021 253 N HN 0.512 nan 8.380 nan 0.000 0.422 254 S N 1.280 116.840 115.700 -0.233 0.000 2.400 254 S HA -0.108 4.361 4.470 -0.002 0.000 0.232 254 S C 2.058 176.642 174.600 -0.028 0.000 1.025 254 S CA 0.687 58.797 58.200 -0.150 0.000 0.993 254 S CB -0.646 62.310 63.200 -0.408 0.000 0.808 254 S HN 0.217 nan 8.310 nan 0.000 0.478 255 L N 1.257 122.371 121.223 -0.182 0.000 2.046 255 L HA 0.098 4.437 4.340 -0.002 0.000 0.208 255 L C 2.541 179.431 176.870 0.033 0.000 1.077 255 L CA 2.030 56.814 54.840 -0.092 0.000 0.747 255 L CB -0.672 41.306 42.059 -0.135 0.000 0.896 255 L HN 0.462 nan 8.230 nan 0.000 0.432 256 M N -1.361 118.254 119.600 0.025 0.000 2.086 256 M HA -0.267 4.212 4.480 -0.002 0.000 0.261 256 M C 2.368 178.709 176.300 0.069 0.000 1.067 256 M CA 2.364 57.692 55.300 0.047 0.000 1.116 256 M CB -0.176 32.446 32.600 0.037 0.000 1.348 256 M HN 0.459 nan 8.290 nan 0.000 0.407 257 M N -0.185 119.476 119.600 0.103 0.000 2.149 257 M HA -0.121 4.359 4.480 -0.002 0.000 0.261 257 M C 1.857 178.139 176.300 -0.031 0.000 1.064 257 M CA 2.047 57.408 55.300 0.103 0.000 1.102 257 M CB -0.541 32.205 32.600 0.243 0.000 1.369 257 M HN 0.458 nan 8.290 nan 0.000 0.408 258 G N -0.021 108.844 108.800 0.108 0.000 2.421 258 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 258 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 258 G C 1.226 176.082 174.900 -0.074 0.000 1.171 258 G CA 0.873 45.934 45.100 -0.066 0.000 0.775 258 G HN 0.595 nan 8.290 nan 0.000 0.543 259 E N 0.565 120.777 120.200 0.019 0.000 2.204 259 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 259 E C 1.973 178.596 176.600 0.040 0.000 0.989 259 E CA 0.900 57.315 56.400 0.026 0.000 0.824 259 E CB -0.010 29.713 29.700 0.040 0.000 0.756 259 E HN 0.326 nan 8.360 nan 0.000 0.477 260 D N 1.098 121.535 120.400 0.062 0.000 2.097 260 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 260 D C 1.729 178.225 176.300 0.327 0.000 0.984 260 D CA 0.985 55.096 54.000 0.186 0.000 0.826 260 D CB -0.094 40.860 40.800 0.256 0.000 0.973 260 D HN 0.095 nan 8.370 nan 0.000 0.460 261 K N 0.448 120.852 120.400 0.007 0.000 2.103 261 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 261 K C 2.242 178.848 176.600 0.011 0.000 1.048 261 K CA 0.662 56.836 56.287 -0.188 0.000 0.930 261 K CB -0.090 32.119 32.500 -0.486 0.000 0.716 261 K HN 0.218 nan 8.250 nan 0.000 0.444 262 I N 1.132 121.704 120.570 0.002 0.000 2.493 262 I HA -0.245 3.924 4.170 -0.002 0.000 0.254 262 I C 1.877 178.031 176.117 0.062 0.000 1.160 262 I CA 1.217 62.528 61.300 0.018 0.000 1.445 262 I CB -0.134 37.870 38.000 0.006 0.000 1.086 262 I HN 0.134 nan 8.210 nan 0.000 0.433 263 K N 0.143 120.609 120.400 0.110 0.000 2.243 263 K HA -0.016 4.303 4.320 -0.002 0.000 0.201 263 K C 1.810 178.439 176.600 0.048 0.000 1.051 263 K CA 0.937 57.258 56.287 0.057 0.000 0.970 263 K CB -0.040 32.467 32.500 0.012 0.000 0.755 263 K HN 0.111 nan 8.250 nan 0.000 0.465 264 F N 2.083 121.986 119.950 -0.079 0.000 2.365 264 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 264 F C 0.933 176.662 175.800 -0.118 0.000 1.090 264 F CA 0.930 58.878 58.000 -0.087 0.000 1.408 264 F CB -0.181 38.764 39.000 -0.091 0.000 1.060 264 F HN -0.147 nan 8.300 nan 0.000 0.534 265 K N -0.953 119.488 120.400 0.069 0.000 2.209 265 K HA 0.195 4.514 4.320 -0.002 0.000 0.238 265 K C 0.206 176.757 176.600 -0.082 0.000 1.028 265 K CA -0.922 55.320 56.287 -0.075 0.000 0.935 265 K CB 0.302 32.782 32.500 -0.033 0.000 1.162 265 K HN -0.117 nan 8.250 nan 0.000 0.485 266 H N 0.383 119.467 119.070 0.024 0.000 2.830 266 H HA 0.032 4.587 4.556 -0.002 0.000 0.382 266 H C 0.271 175.602 175.328 0.004 0.000 1.423 266 H CA 0.559 56.614 56.048 0.011 0.000 1.464 266 H CB 0.271 30.040 29.762 0.012 0.000 1.495 266 H HN 0.304 nan 8.280 nan 0.000 0.617 267 I N 0.710 121.368 120.570 0.147 0.000 2.437 267 I HA 0.169 4.338 4.170 -0.002 0.000 0.298 267 I C 0.225 176.367 176.117 0.041 0.000 0.984 267 I CA -0.228 61.108 61.300 0.060 0.000 1.214 267 I CB 1.539 39.558 38.000 0.031 0.000 1.365 267 I HN 0.329 nan 8.210 nan 0.000 0.469 268 T N 5.226 119.783 114.554 0.006 0.000 2.861 268 T HA 0.328 4.677 4.350 -0.002 0.000 0.287 268 T C -2.508 172.151 174.700 -0.067 0.000 1.003 268 T CA -1.271 60.821 62.100 -0.012 0.000 0.977 268 T CB 1.772 70.633 68.868 -0.011 0.000 0.996 268 T HN 0.286 nan 8.240 nan 0.000 0.448 269 P HA 0.216 nan 4.420 nan 0.000 0.257 269 P C -0.593 176.573 177.300 -0.223 0.000 1.269 269 P CA 0.538 63.603 63.100 -0.058 0.000 1.122 269 P CB -0.026 31.697 31.700 0.038 0.000 1.285 270 L N 1.244 122.318 121.223 -0.249 0.000 3.080 270 L HA 0.507 4.846 4.340 -0.002 0.000 0.223 270 L C -0.180 176.581 176.870 -0.182 0.000 1.949 270 L CA -0.779 53.831 54.840 -0.383 0.000 2.355 270 L CB 0.334 42.135 42.059 -0.431 0.000 2.276 270 L HN -0.050 nan 8.230 nan 0.000 0.601 271 Q N 1.014 120.727 119.800 -0.145 0.000 2.786 271 Q HA 0.205 4.544 4.340 -0.002 0.000 0.240 271 Q C -1.563 174.405 176.000 -0.053 0.000 0.928 271 Q CA -0.103 55.657 55.803 -0.073 0.000 0.721 271 Q CB 0.988 29.697 28.738 -0.048 0.000 1.318 271 Q HN 0.182 nan 8.270 nan 0.000 0.474 272 E N 4.487 124.661 120.200 -0.044 0.000 1.852 272 E HA 0.062 4.411 4.350 -0.002 0.000 0.276 272 E C -0.171 176.419 176.600 -0.017 0.000 1.163 272 E CA 0.063 56.446 56.400 -0.029 0.000 1.117 272 E CB -0.333 29.351 29.700 -0.027 0.000 1.124 272 E HN 0.835 nan 8.360 nan 0.000 0.458 273 Q N -0.469 119.325 119.800 -0.011 0.000 1.876 273 Q HA -0.331 4.008 4.340 -0.002 0.000 0.239 273 Q C -0.124 175.872 176.000 -0.007 0.000 1.274 273 Q CA 0.941 56.741 55.803 -0.004 0.000 0.240 273 Q CB -0.998 27.743 28.738 0.005 0.000 4.500 273 Q HN 0.306 nan 8.270 nan 0.000 0.392 274 S N -2.325 113.372 115.700 -0.004 0.000 2.066 274 S HA -0.054 4.415 4.470 -0.002 0.000 0.234 274 S C -0.443 174.152 174.600 -0.007 0.000 1.363 274 S CA 0.585 58.782 58.200 -0.005 0.000 1.043 274 S CB -0.558 62.638 63.200 -0.007 0.000 1.319 274 S HN 0.859 nan 8.310 nan 0.000 0.645 275 K N 2.661 123.055 120.400 -0.010 0.000 2.316 275 K HA 0.651 4.970 4.320 -0.002 0.000 0.234 275 K C -0.386 176.201 176.600 -0.022 0.000 1.054 275 K CA -0.927 55.349 56.287 -0.017 0.000 0.879 275 K CB 0.928 33.416 32.500 -0.021 0.000 1.252 275 K HN 0.212 nan 8.250 nan 0.000 0.471 276 E N 0.635 120.811 120.200 -0.040 0.000 2.373 276 E HA 0.041 4.390 4.350 -0.002 0.000 0.267 276 E C 0.488 177.051 176.600 -0.061 0.000 1.032 276 E CA -0.267 56.102 56.400 -0.050 0.000 0.889 276 E CB 0.872 30.527 29.700 -0.074 0.000 0.984 276 E HN 0.342 nan 8.360 nan 0.000 0.425 277 V N 4.776 124.674 119.914 -0.028 0.000 2.231 277 V HA -0.362 3.757 4.120 -0.002 0.000 0.248 277 V C 2.293 178.358 176.094 -0.048 0.000 1.054 277 V CA 2.571 64.875 62.300 0.006 0.000 1.015 277 V CB -1.099 30.762 31.823 0.062 0.000 0.638 277 V HN 0.901 nan 8.190 nan 0.000 0.444 278 A N -0.528 122.212 122.820 -0.132 0.000 1.986 278 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 278 A C 2.156 179.432 177.584 -0.514 0.000 1.171 278 A CA 2.221 54.098 52.037 -0.268 0.000 0.640 278 A CB -0.588 18.244 19.000 -0.281 0.000 0.811 278 A HN 0.582 nan 8.150 nan 0.000 0.451 279 I N -1.641 118.644 120.570 -0.474 0.000 2.584 279 I HA -0.136 4.033 4.170 -0.002 0.000 0.255 279 I C 2.675 178.740 176.117 -0.086 0.000 1.145 279 I CA 0.537 61.599 61.300 -0.398 0.000 1.462 279 I CB -0.306 37.508 38.000 -0.311 0.000 1.102 279 I HN 0.271 nan 8.210 nan 0.000 0.433 280 R N 0.964 121.432 120.500 -0.053 0.000 2.073 280 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 280 R C 2.322 178.653 176.300 0.052 0.000 1.134 280 R CA 1.402 57.507 56.100 0.009 0.000 0.952 280 R CB -0.407 29.904 30.300 0.018 0.000 0.850 280 R HN 0.331 nan 8.270 nan 0.000 0.433 281 I N 0.256 120.873 120.570 0.078 0.000 2.208 281 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 281 I C 2.333 178.569 176.117 0.199 0.000 1.097 281 I CA 1.273 62.672 61.300 0.164 0.000 1.363 281 I CB -0.338 37.792 38.000 0.216 0.000 1.051 281 I HN 0.074 nan 8.210 nan 0.000 0.413 282 F N 1.881 121.791 119.950 -0.066 0.000 2.102 282 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 282 F C 2.564 178.386 175.800 0.037 0.000 1.105 282 F CA 1.735 59.678 58.000 -0.096 0.000 1.239 282 F CB -0.441 38.367 39.000 -0.320 0.000 0.991 282 F HN 0.054 nan 8.300 nan 0.000 0.474 283 Q N -0.292 119.477 119.800 -0.051 0.000 2.230 283 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 283 Q C 2.472 178.478 176.000 0.009 0.000 0.963 283 Q CA 0.913 56.663 55.803 -0.089 0.000 0.866 283 Q CB -0.579 28.170 28.738 0.019 0.000 0.931 283 Q HN 0.597 nan 8.270 nan 0.000 0.452 284 G N 0.456 109.289 108.800 0.055 0.000 2.402 284 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 284 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 284 G C 1.455 176.443 174.900 0.146 0.000 1.162 284 G CA 0.861 46.026 45.100 0.110 0.000 0.777 284 G HN 0.367 nan 8.290 nan 0.000 0.539 285 C N 0.382 119.756 119.300 0.124 0.000 2.429 285 C HA -0.042 4.417 4.460 -0.002 0.000 0.277 285 C C 2.978 178.003 174.990 0.059 0.000 1.262 285 C CA 1.015 60.112 59.018 0.132 0.000 1.733 285 C CB -0.937 26.955 27.740 0.252 0.000 2.010 285 C HN 0.530 nan 8.230 nan 0.000 0.483 286 Q N -0.519 119.264 119.800 -0.028 0.000 2.084 286 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 286 Q C 2.041 178.045 176.000 0.006 0.000 0.978 286 Q CA 1.487 57.266 55.803 -0.039 0.000 0.844 286 Q CB -0.398 28.258 28.738 -0.136 0.000 0.898 286 Q HN 0.733 nan 8.270 nan 0.000 0.426 287 F N 1.970 121.886 119.950 -0.057 0.000 2.069 287 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 287 F C 2.435 178.195 175.800 -0.066 0.000 1.113 287 F CA 1.700 59.672 58.000 -0.046 0.000 1.214 287 F CB -0.063 38.934 39.000 -0.005 0.000 0.978 287 F HN -0.100 nan 8.300 nan 0.000 0.474 288 R N 0.259 120.791 120.500 0.053 0.000 2.152 288 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 288 R C 2.290 178.504 176.300 -0.143 0.000 1.117 288 R CA 1.638 57.715 56.100 -0.037 0.000 0.981 288 R CB -1.161 29.172 30.300 0.055 0.000 0.870 288 R HN 0.329 nan 8.270 nan 0.000 0.451 289 S N -1.116 114.497 115.700 -0.145 0.000 2.395 289 S HA 0.002 4.471 4.470 -0.002 0.000 0.225 289 S C 1.742 176.181 174.600 -0.268 0.000 1.027 289 S CA 0.957 59.044 58.200 -0.187 0.000 0.965 289 S CB -0.139 62.989 63.200 -0.120 0.000 0.812 289 S HN 0.182 nan 8.310 nan 0.000 0.482 290 V N 2.047 121.751 119.914 -0.351 0.000 2.343 290 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 290 V C 2.404 178.269 176.094 -0.381 0.000 1.051 290 V CA 2.140 64.168 62.300 -0.453 0.000 1.036 290 V CB -0.755 30.628 31.823 -0.733 0.000 0.654 290 V HN 0.553 nan 8.190 nan 0.000 0.451 291 E N 0.404 120.369 120.200 -0.393 0.000 2.106 291 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 291 E C 2.334 178.823 176.600 -0.186 0.000 0.984 291 E CA 1.240 57.472 56.400 -0.280 0.000 0.806 291 E CB -0.353 29.197 29.700 -0.251 0.000 0.750 291 E HN 0.604 nan 8.360 nan 0.000 0.458 292 A N 1.118 123.829 122.820 -0.182 0.000 1.902 292 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 292 A C 2.519 180.020 177.584 -0.137 0.000 1.181 292 A CA 1.118 53.074 52.037 -0.135 0.000 0.623 292 A CB -0.675 18.219 19.000 -0.177 0.000 0.818 292 A HN 0.116 nan 8.150 nan 0.000 0.443 293 V N 0.071 119.865 119.914 -0.200 0.000 2.392 293 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 293 V C 2.618 178.631 176.094 -0.135 0.000 1.059 293 V CA 2.354 64.539 62.300 -0.192 0.000 1.051 293 V CB -0.956 30.732 31.823 -0.225 0.000 0.658 293 V HN 0.670 nan 8.190 nan 0.000 0.455 294 Q N -0.380 119.337 119.800 -0.138 0.000 2.123 294 Q HA -0.192 4.148 4.340 -0.002 0.000 0.199 294 Q C 2.266 178.201 176.000 -0.109 0.000 0.966 294 Q CA 1.617 57.351 55.803 -0.115 0.000 0.845 294 Q CB -0.149 28.515 28.738 -0.123 0.000 0.907 294 Q HN 0.727 nan 8.270 nan 0.000 0.439 295 E N 0.724 120.863 120.200 -0.102 0.000 2.072 295 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 295 E C 1.982 178.490 176.600 -0.153 0.000 0.985 295 E CA 0.859 57.169 56.400 -0.150 0.000 0.801 295 E CB -0.069 29.593 29.700 -0.064 0.000 0.750 295 E HN 0.341 nan 8.360 nan 0.000 0.452 296 I N 1.224 121.815 120.570 0.036 0.000 2.315 296 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 296 I C 2.306 178.430 176.117 0.012 0.000 1.117 296 I CA 1.057 62.433 61.300 0.127 0.000 1.404 296 I CB -0.363 37.678 38.000 0.068 0.000 1.071 296 I HN 0.095 nan 8.210 nan 0.000 0.419 297 T N -0.214 114.306 114.554 -0.057 0.000 2.821 297 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 297 T C 1.794 176.433 174.700 -0.102 0.000 1.046 297 T CA 1.372 63.424 62.100 -0.080 0.000 1.139 297 T CB -0.143 68.689 68.868 -0.059 0.000 0.871 297 T HN 0.240 nan 8.240 nan 0.000 0.454 298 E N 0.448 120.584 120.200 -0.107 0.000 2.051 298 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 298 E C 1.803 178.317 176.600 -0.144 0.000 0.991 298 E CA 1.077 57.404 56.400 -0.122 0.000 0.799 298 E CB -0.461 29.151 29.700 -0.145 0.000 0.748 298 E HN 0.608 nan 8.360 nan 0.000 0.449 299 Y N 0.412 120.539 120.300 -0.287 0.000 2.181 299 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 299 Y C 2.043 177.817 175.900 -0.209 0.000 1.146 299 Y CA 1.888 59.832 58.100 -0.261 0.000 1.164 299 Y CB -0.776 37.528 38.460 -0.258 0.000 0.982 299 Y HN 0.100 nan 8.280 nan 0.000 0.515 300 A N 0.352 122.971 122.820 -0.336 0.000 1.940 300 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 300 A C 2.158 179.281 177.584 -0.769 0.000 1.176 300 A CA 2.087 53.699 52.037 -0.709 0.000 0.631 300 A CB -0.616 17.894 19.000 -0.816 0.000 0.814 300 A HN 0.543 nan 8.150 nan 0.000 0.446 301 K N 0.387 120.565 120.400 -0.370 0.000 2.442 301 K HA -0.060 4.259 4.320 -0.002 0.000 0.198 301 K C 1.969 178.523 176.600 -0.076 0.000 1.042 301 K CA 1.173 57.411 56.287 -0.082 0.000 0.958 301 K CB -0.065 32.431 32.500 -0.007 0.000 0.766 301 K HN 0.667 nan 8.250 nan 0.000 0.474 302 S N 0.270 115.843 115.700 -0.211 0.000 2.528 302 S HA 0.093 4.562 4.470 -0.002 0.000 0.219 302 S C 0.734 175.323 174.600 -0.019 0.000 0.985 302 S CA -0.274 57.857 58.200 -0.115 0.000 0.914 302 S CB -0.212 62.834 63.200 -0.257 0.000 0.776 302 S HN 0.084 nan 8.310 nan 0.000 0.526 303 I N 3.439 123.900 120.570 -0.181 0.000 2.517 303 I HA 0.220 4.389 4.170 -0.002 0.000 0.285 303 I C -2.446 173.714 176.117 0.072 0.000 1.106 303 I CA -2.254 59.008 61.300 -0.064 0.000 1.402 303 I CB 0.430 38.354 38.000 -0.128 0.000 1.399 303 I HN -0.004 nan 8.210 nan 0.000 0.535 304 P HA -0.015 nan 4.420 nan 0.000 0.261 304 P C 0.863 178.198 177.300 0.060 0.000 1.183 304 P CA 0.866 63.978 63.100 0.020 0.000 0.761 304 P CB 0.582 32.255 31.700 -0.045 0.000 0.785 305 G N 2.575 111.409 108.800 0.055 0.000 2.284 305 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.230 305 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.230 305 G C 0.925 175.866 174.900 0.068 0.000 1.021 305 G CA 0.212 45.342 45.100 0.050 0.000 0.619 305 G HN 0.483 nan 8.290 nan 0.000 0.510 306 F N 2.387 122.327 119.950 -0.018 0.000 2.043 306 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 306 F C 2.941 178.730 175.800 -0.018 0.000 1.121 306 F CA 3.787 61.776 58.000 -0.018 0.000 1.199 306 F CB -0.537 38.445 39.000 -0.030 0.000 0.968 306 F HN 0.529 nan 8.300 nan 0.000 0.478 307 V N -1.018 118.988 119.914 0.153 0.000 2.688 307 V HA -0.257 3.862 4.120 -0.002 0.000 0.256 307 V C 1.512 177.574 176.094 -0.054 0.000 1.084 307 V CA 2.177 64.503 62.300 0.043 0.000 1.103 307 V CB -1.128 30.743 31.823 0.081 0.000 0.688 307 V HN 0.425 nan 8.190 nan 0.000 0.480 308 N N 0.428 119.095 118.700 -0.055 0.000 2.398 308 N HA 0.279 5.018 4.740 -0.002 0.000 0.188 308 N C 0.490 175.941 175.510 -0.099 0.000 1.122 308 N CA 0.218 53.231 53.050 -0.061 0.000 0.866 308 N CB -0.004 38.463 38.487 -0.034 0.000 0.970 308 N HN 0.506 nan 8.380 nan 0.000 0.462 309 L N 0.570 121.687 121.223 -0.177 0.000 2.439 309 L HA 0.122 4.461 4.340 -0.002 0.000 0.261 309 L C 0.979 177.744 176.870 -0.175 0.000 1.153 309 L CA -0.643 54.080 54.840 -0.196 0.000 0.808 309 L CB 0.479 42.348 42.059 -0.316 0.000 1.126 309 L HN 0.017 nan 8.230 nan 0.000 0.460 310 D N 1.198 121.520 120.400 -0.130 0.000 2.533 310 D HA -0.101 4.538 4.640 -0.002 0.000 0.236 310 D C 0.869 177.098 176.300 -0.118 0.000 1.137 310 D CA -0.039 53.902 54.000 -0.098 0.000 0.867 310 D CB 1.032 41.789 40.800 -0.072 0.000 1.170 310 D HN 0.390 nan 8.370 nan 0.000 0.474 311 L N 5.751 126.920 121.223 -0.089 0.000 2.081 311 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 311 L C 1.839 178.672 176.870 -0.063 0.000 1.080 311 L CA 1.687 56.480 54.840 -0.079 0.000 0.754 311 L CB -0.534 41.498 42.059 -0.045 0.000 0.893 311 L HN 0.473 nan 8.230 nan 0.000 0.433 312 N N -0.270 118.401 118.700 -0.048 0.000 2.120 312 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 312 N C 1.405 176.897 175.510 -0.030 0.000 1.024 312 N CA 1.653 54.687 53.050 -0.027 0.000 0.852 312 N CB -0.360 38.117 38.487 -0.018 0.000 1.003 312 N HN 0.453 nan 8.380 nan 0.000 0.424 313 D N 1.218 121.581 120.400 -0.062 0.000 2.144 313 D HA -0.084 4.555 4.640 -0.002 0.000 0.200 313 D C 1.992 178.239 176.300 -0.089 0.000 0.978 313 D CA 0.695 54.655 54.000 -0.067 0.000 0.833 313 D CB -0.216 40.529 40.800 -0.091 0.000 0.961 313 D HN 0.370 nan 8.370 nan 0.000 0.470 314 Q N 0.284 119.973 119.800 -0.185 0.000 2.061 314 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 314 Q C 2.370 178.403 176.000 0.055 0.000 0.984 314 Q CA 0.985 56.649 55.803 -0.231 0.000 0.846 314 Q CB -0.045 28.506 28.738 -0.312 0.000 0.902 314 Q HN 0.156 nan 8.270 nan 0.000 0.421 315 V N 0.516 120.447 119.914 0.028 0.000 2.295 315 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 315 V C 2.216 178.360 176.094 0.083 0.000 1.049 315 V CA 2.232 64.565 62.300 0.054 0.000 1.024 315 V CB -0.871 30.968 31.823 0.027 0.000 0.648 315 V HN 0.448 nan 8.190 nan 0.000 0.447 316 T N 0.427 115.036 114.554 0.092 0.000 2.708 316 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 316 T C 1.890 176.729 174.700 0.231 0.000 1.037 316 T CA 1.612 63.816 62.100 0.174 0.000 1.146 316 T CB -0.317 68.616 68.868 0.109 0.000 0.865 316 T HN 0.291 nan 8.240 nan 0.000 0.435 317 L N 0.201 121.523 121.223 0.165 0.000 2.046 317 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 317 L C 2.472 179.464 176.870 0.203 0.000 1.077 317 L CA 0.814 55.776 54.840 0.202 0.000 0.747 317 L CB -0.582 41.631 42.059 0.257 0.000 0.896 317 L HN 0.216 nan 8.230 nan 0.000 0.432 318 L N 0.417 121.758 121.223 0.196 0.000 1.994 318 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 318 L C 2.626 179.500 176.870 0.006 0.000 1.071 318 L CA 1.874 56.774 54.840 0.099 0.000 0.745 318 L CB -0.661 41.459 42.059 0.102 0.000 0.892 318 L HN 0.138 nan 8.230 nan 0.000 0.431 319 K N -1.734 118.665 120.400 -0.002 0.000 2.074 319 K HA -0.263 4.056 4.320 -0.002 0.000 0.209 319 K C 2.010 178.456 176.600 -0.256 0.000 1.048 319 K CA 2.278 58.479 56.287 -0.142 0.000 0.926 319 K CB -0.334 32.088 32.500 -0.130 0.000 0.713 319 K HN 0.410 nan 8.250 nan 0.000 0.444 320 Y N -1.211 119.024 120.300 -0.107 0.000 2.503 320 Y HA 0.153 4.702 4.550 -0.002 0.000 0.278 320 Y C 2.208 178.092 175.900 -0.028 0.000 1.111 320 Y CA 0.793 58.803 58.100 -0.150 0.000 1.270 320 Y CB 0.365 38.761 38.460 -0.108 0.000 1.063 320 Y HN 0.188 nan 8.280 nan 0.000 0.548 321 G N -1.276 107.591 108.800 0.113 0.000 2.796 321 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.210 321 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.210 321 G C 1.578 176.455 174.900 -0.039 0.000 1.146 321 G CA 0.426 45.565 45.100 0.065 0.000 0.779 321 G HN 0.181 nan 8.290 nan 0.000 0.535 322 V N 0.861 120.701 119.914 -0.123 0.000 2.287 322 V HA -0.247 3.873 4.120 -0.002 0.000 0.248 322 V C 2.442 178.310 176.094 -0.376 0.000 1.053 322 V CA 2.265 64.407 62.300 -0.264 0.000 1.027 322 V CB -0.710 30.886 31.823 -0.378 0.000 0.646 322 V HN 0.482 nan 8.190 nan 0.000 0.447 323 H N -0.229 118.701 119.070 -0.233 0.000 2.395 323 H HA -0.079 4.476 4.556 -0.002 0.000 0.299 323 H C 2.351 177.512 175.328 -0.278 0.000 1.070 323 H CA 1.459 57.301 56.048 -0.343 0.000 1.356 323 H CB 0.015 29.671 29.762 -0.178 0.000 1.401 323 H HN 0.511 nan 8.280 nan 0.000 0.524 324 E N 0.241 120.459 120.200 0.030 0.000 2.153 324 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 324 E C 1.750 178.292 176.600 -0.098 0.000 0.988 324 E CA 0.969 57.382 56.400 0.020 0.000 0.811 324 E CB 0.069 29.787 29.700 0.030 0.000 0.746 324 E HN 0.541 nan 8.360 nan 0.000 0.466 325 I N 0.601 121.078 120.570 -0.153 0.000 2.480 325 I HA -0.174 3.995 4.170 -0.002 0.000 0.251 325 I C 2.240 178.207 176.117 -0.251 0.000 1.124 325 I CA 0.606 61.796 61.300 -0.183 0.000 1.444 325 I CB -0.079 37.824 38.000 -0.161 0.000 1.098 325 I HN 0.090 nan 8.210 nan 0.000 0.428 326 I N 0.132 120.487 120.570 -0.358 0.000 2.226 326 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 326 I C 2.347 178.255 176.117 -0.350 0.000 1.100 326 I CA 1.724 62.766 61.300 -0.431 0.000 1.374 326 I CB -0.402 37.224 38.000 -0.623 0.000 1.057 326 I HN 0.172 nan 8.210 nan 0.000 0.413 327 Y N 0.612 120.827 120.300 -0.141 0.000 2.439 327 Y HA -0.130 4.419 4.550 -0.002 0.000 0.292 327 Y C 2.786 178.615 175.900 -0.119 0.000 1.130 327 Y CA 0.892 58.898 58.100 -0.156 0.000 1.254 327 Y CB -1.352 36.966 38.460 -0.238 0.000 1.000 327 Y HN 0.110 nan 8.280 nan 0.000 0.554 328 T N -0.304 114.235 114.554 -0.024 0.000 2.770 328 T HA -0.117 4.232 4.350 -0.002 0.000 0.263 328 T C 1.991 176.683 174.700 -0.015 0.000 1.039 328 T CA 1.241 63.312 62.100 -0.047 0.000 1.142 328 T CB -0.139 68.729 68.868 0.000 0.000 0.868 328 T HN 0.141 nan 8.240 nan 0.000 0.435 329 M N 0.733 120.283 119.600 -0.083 0.000 2.175 329 M HA 0.098 4.577 4.480 -0.002 0.000 0.264 329 M C 2.295 178.561 176.300 -0.057 0.000 1.063 329 M CA 0.940 56.167 55.300 -0.122 0.000 1.119 329 M CB -1.336 31.073 32.600 -0.318 0.000 1.377 329 M HN 0.199 nan 8.290 nan 0.000 0.415 330 L N 1.111 122.307 121.223 -0.045 0.000 2.083 330 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 330 L C 2.518 179.397 176.870 0.014 0.000 1.083 330 L CA 1.911 56.739 54.840 -0.019 0.000 0.752 330 L CB -0.886 41.174 42.059 0.002 0.000 0.899 330 L HN 0.252 nan 8.230 nan 0.000 0.433 331 A N -1.528 121.331 122.820 0.065 0.000 1.978 331 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 331 A C 2.383 180.035 177.584 0.113 0.000 1.170 331 A CA 1.978 54.074 52.037 0.098 0.000 0.636 331 A CB -0.914 18.176 19.000 0.149 0.000 0.810 331 A HN 0.533 nan 8.150 nan 0.000 0.448 332 S N -0.331 115.437 115.700 0.113 0.000 2.419 332 S HA -0.049 4.420 4.470 -0.002 0.000 0.233 332 S C 1.407 176.064 174.600 0.095 0.000 1.016 332 S CA 1.324 59.591 58.200 0.112 0.000 0.974 332 S CB -0.316 62.945 63.200 0.102 0.000 0.786 332 S HN 0.568 nan 8.310 nan 0.000 0.492 333 L N -0.060 121.209 121.223 0.077 0.000 2.607 333 L HA 0.316 4.656 4.340 -0.002 0.000 0.228 333 L C 0.241 177.189 176.870 0.129 0.000 1.123 333 L CA 0.095 54.991 54.840 0.094 0.000 0.890 333 L CB -0.299 41.797 42.059 0.062 0.000 1.103 333 L HN 0.226 nan 8.230 nan 0.000 0.468 334 M N 0.663 120.333 119.600 0.116 0.000 2.508 334 M HA 0.324 4.803 4.480 -0.002 0.000 0.327 334 M C -0.601 175.830 176.300 0.218 0.000 1.160 334 M CA -0.530 54.872 55.300 0.169 0.000 0.980 334 M CB 2.012 34.646 32.600 0.056 0.000 1.693 334 M HN 0.046 nan 8.290 nan 0.000 0.452 335 N N 0.693 119.576 118.700 0.306 0.000 2.966 335 N HA 0.387 5.126 4.740 -0.002 0.000 0.314 335 N C -0.064 175.606 175.510 0.266 0.000 1.397 335 N CA -1.067 52.127 53.050 0.239 0.000 0.776 335 N CB 0.505 39.120 38.487 0.213 0.000 1.576 335 N HN 0.610 nan 8.380 nan 0.000 0.592 336 K N -1.509 118.992 120.400 0.168 0.000 2.280 336 K HA -0.075 4.244 4.320 -0.002 0.000 0.202 336 K C -0.309 176.311 176.600 0.032 0.000 1.047 336 K CA 1.470 57.823 56.287 0.110 0.000 0.942 336 K CB -0.177 32.357 32.500 0.056 0.000 0.739 336 K HN 0.445 nan 8.250 nan 0.000 0.457 337 D N 0.441 120.908 120.400 0.112 0.000 2.389 337 D HA 0.143 4.782 4.640 -0.002 0.000 0.206 337 D C 0.777 177.120 176.300 0.072 0.000 1.055 337 D CA 0.762 54.811 54.000 0.082 0.000 0.856 337 D CB 1.124 42.029 40.800 0.175 0.000 0.957 337 D HN 0.442 nan 8.370 nan 0.000 0.509 338 G N -0.265 108.647 108.800 0.187 0.000 2.428 338 G HA2 0.406 4.365 3.960 -0.002 0.000 0.304 338 G HA3 0.406 4.365 3.960 -0.002 0.000 0.304 338 G C -2.074 172.843 174.900 0.028 0.000 1.303 338 G CA -0.346 44.628 45.100 -0.209 0.000 0.825 338 G HN 0.034 nan 8.290 nan 0.000 0.484 339 V N 0.072 119.780 119.914 -0.344 0.000 2.808 339 V HA 0.687 4.806 4.120 -0.002 0.000 0.308 339 V C -0.570 175.476 176.094 -0.081 0.000 1.099 339 V CA -0.884 61.373 62.300 -0.072 0.000 0.920 339 V CB 1.586 33.364 31.823 -0.075 0.000 1.014 339 V HN 0.807 nan 8.190 nan 0.000 0.425 340 L N 6.902 128.206 121.223 0.135 0.000 2.426 340 L HA 0.479 4.818 4.340 -0.002 0.000 0.271 340 L C 0.189 177.125 176.870 0.110 0.000 1.169 340 L CA 0.157 55.111 54.840 0.191 0.000 0.836 340 L CB 0.854 43.032 42.059 0.199 0.000 1.112 340 L HN 0.722 nan 8.230 nan 0.000 0.465 341 I N -1.730 118.916 120.570 0.127 0.000 3.145 341 I HA 0.487 4.656 4.170 -0.002 0.000 0.313 341 I C 0.205 176.392 176.117 0.117 0.000 1.122 341 I CA -0.947 60.419 61.300 0.110 0.000 0.987 341 I CB 2.076 40.145 38.000 0.115 0.000 1.236 341 I HN 0.539 nan 8.210 nan 0.000 0.453 342 S N 1.716 117.479 115.700 0.106 0.000 3.628 342 S HA -0.180 4.289 4.470 -0.002 0.000 0.373 342 S C 0.314 174.968 174.600 0.089 0.000 0.968 342 S CA 1.368 59.627 58.200 0.098 0.000 1.215 342 S CB -1.676 61.583 63.200 0.097 0.000 0.912 342 S HN 0.946 nan 8.310 nan 0.000 0.495 343 E N -1.508 118.741 120.200 0.081 0.000 2.328 343 E HA -0.278 4.071 4.350 -0.002 0.000 0.233 343 E C 1.077 177.724 176.600 0.078 0.000 1.219 343 E CA 0.758 57.200 56.400 0.070 0.000 0.717 343 E CB -1.942 27.795 29.700 0.061 0.000 1.210 343 E HN 1.479 nan 8.360 nan 0.000 0.381 344 G N -0.625 108.232 108.800 0.096 0.000 2.217 344 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.246 344 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.246 344 G C 0.892 175.862 174.900 0.116 0.000 0.990 344 G CA 0.429 45.593 45.100 0.107 0.000 0.627 344 G HN 0.284 nan 8.290 nan 0.000 0.522 345 Q N 0.445 120.311 119.800 0.110 0.000 2.084 345 Q HA 0.084 4.424 4.340 -0.002 0.000 0.202 345 Q C 1.620 177.722 176.000 0.169 0.000 0.978 345 Q CA 1.787 57.658 55.803 0.113 0.000 0.844 345 Q CB -0.228 28.563 28.738 0.088 0.000 0.898 345 Q HN 0.848 nan 8.270 nan 0.000 0.426 346 G N -0.869 108.046 108.800 0.192 0.000 2.685 346 G HA2 0.513 4.472 3.960 -0.002 0.000 0.298 346 G HA3 0.513 4.472 3.960 -0.002 0.000 0.298 346 G C -1.787 173.290 174.900 0.296 0.000 1.277 346 G CA -0.544 44.711 45.100 0.257 0.000 0.986 346 G HN 0.093 nan 8.290 nan 0.000 0.487 347 F N 0.847 120.862 119.950 0.108 0.000 2.671 347 F HA 0.605 5.131 4.527 -0.001 0.000 0.332 347 F C -0.396 175.462 175.800 0.097 0.000 1.189 347 F CA -1.029 57.028 58.000 0.094 0.000 0.988 347 F CB 1.992 41.028 39.000 0.060 0.000 1.258 347 F HN 0.423 nan 8.300 nan 0.000 0.471 348 M N 6.833 126.272 119.600 -0.269 0.000 2.180 348 M HA 0.356 4.835 4.480 -0.002 0.000 0.350 348 M C -0.199 175.921 176.300 -0.300 0.000 1.125 348 M CA -0.432 54.786 55.300 -0.136 0.000 1.031 348 M CB 1.237 33.876 32.600 0.065 0.000 1.623 348 M HN 0.770 nan 8.290 nan 0.000 0.451 349 T N 1.338 115.831 114.554 -0.103 0.000 2.900 349 T HA 0.183 4.532 4.350 -0.002 0.000 0.307 349 T C 0.937 175.622 174.700 -0.024 0.000 1.065 349 T CA -0.411 61.648 62.100 -0.068 0.000 1.105 349 T CB 1.060 70.003 68.868 0.124 0.000 0.979 349 T HN 0.951 nan 8.240 nan 0.000 0.544 350 R N 0.608 120.969 120.500 -0.233 0.000 2.096 350 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 350 R C 2.007 178.189 176.300 -0.197 0.000 1.127 350 R CA 1.292 57.081 56.100 -0.517 0.000 0.968 350 R CB -0.149 29.542 30.300 -1.015 0.000 0.861 350 R HN 0.724 nan 8.270 nan 0.000 0.440 351 E N 0.051 120.207 120.200 -0.073 0.000 2.106 351 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 351 E C 1.613 178.263 176.600 0.084 0.000 0.984 351 E CA 0.857 57.262 56.400 0.007 0.000 0.806 351 E CB -0.354 29.374 29.700 0.046 0.000 0.750 351 E HN 0.326 nan 8.360 nan 0.000 0.458 352 F N 1.433 121.388 119.950 0.009 0.000 2.102 352 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 352 F C 2.118 177.956 175.800 0.063 0.000 1.105 352 F CA 1.083 59.104 58.000 0.035 0.000 1.239 352 F CB -0.427 38.595 39.000 0.036 0.000 0.991 352 F HN -0.088 nan 8.300 nan 0.000 0.474 353 L N 0.338 121.546 121.223 -0.025 0.000 2.127 353 L HA -0.234 4.105 4.340 -0.002 0.000 0.211 353 L C 2.409 179.262 176.870 -0.028 0.000 1.089 353 L CA 1.720 56.538 54.840 -0.038 0.000 0.757 353 L CB -0.645 41.502 42.059 0.146 0.000 0.899 353 L HN 0.134 nan 8.230 nan 0.000 0.434 354 K N -0.305 120.077 120.400 -0.030 0.000 2.459 354 K HA -0.061 4.258 4.320 -0.002 0.000 0.193 354 K C 2.011 178.592 176.600 -0.031 0.000 1.030 354 K CA 0.905 57.187 56.287 -0.010 0.000 1.026 354 K CB 0.212 32.698 32.500 -0.023 0.000 0.809 354 K HN 0.331 nan 8.250 nan 0.000 0.504 355 S N -0.076 115.567 115.700 -0.095 0.000 2.486 355 S HA 0.112 4.581 4.470 -0.002 0.000 0.220 355 S C 0.819 175.357 174.600 -0.102 0.000 1.011 355 S CA -0.451 57.697 58.200 -0.087 0.000 0.921 355 S CB -0.321 62.830 63.200 -0.081 0.000 0.785 355 S HN 0.129 nan 8.310 nan 0.000 0.517 356 L N 3.248 124.378 121.223 -0.154 0.000 2.529 356 L HA 0.065 4.404 4.340 -0.002 0.000 0.287 356 L C 0.991 177.870 176.870 0.015 0.000 1.241 356 L CA -0.272 54.519 54.840 -0.082 0.000 0.857 356 L CB 0.047 42.093 42.059 -0.021 0.000 1.113 356 L HN 0.445 nan 8.230 nan 0.000 0.504 357 R N 1.944 122.468 120.500 0.040 0.000 2.494 357 R HA -0.121 4.218 4.340 -0.002 0.000 0.291 357 R C 0.910 177.241 176.300 0.052 0.000 0.953 357 R CA -0.297 55.833 56.100 0.050 0.000 1.098 357 R CB 0.187 30.525 30.300 0.064 0.000 0.911 357 R HN 0.542 nan 8.270 nan 0.000 0.407 358 K N 4.350 124.754 120.400 0.007 0.000 2.393 358 K HA -0.258 4.062 4.320 -0.002 0.000 0.213 358 K C -1.167 175.387 176.600 -0.077 0.000 0.942 358 K CA 2.878 59.150 56.287 -0.025 0.000 0.932 358 K CB -1.418 31.058 32.500 -0.040 0.000 1.087 358 K HN 0.669 nan 8.250 nan 0.000 0.504 359 P HA -0.129 nan 4.420 nan 0.000 0.210 359 P C 1.202 178.244 177.300 -0.431 0.000 1.185 359 P CA 1.927 64.779 63.100 -0.413 0.000 0.924 359 P CB -0.163 31.117 31.700 -0.701 0.000 0.786 360 F N -0.750 119.116 119.950 -0.140 0.000 2.451 360 F HA 0.055 4.581 4.527 -0.002 0.000 0.299 360 F C 2.398 178.287 175.800 0.147 0.000 1.101 360 F CA 1.256 59.174 58.000 -0.137 0.000 1.436 360 F CB -1.634 37.216 39.000 -0.249 0.000 1.074 360 F HN -0.045 nan 8.300 nan 0.000 0.553 361 G N 0.057 108.971 108.800 0.190 0.000 2.559 361 G HA2 -0.193 3.767 3.960 -0.002 0.000 0.216 361 G HA3 -0.193 3.767 3.960 -0.002 0.000 0.216 361 G C 0.358 175.355 174.900 0.161 0.000 1.126 361 G CA 1.090 46.279 45.100 0.148 0.000 0.778 361 G HN 0.489 nan 8.290 nan 0.000 0.543 362 D N -1.077 119.433 120.400 0.184 0.000 2.673 362 D HA 0.110 4.749 4.640 -0.002 0.000 0.278 362 D C 1.071 177.496 176.300 0.208 0.000 1.393 362 D CA -0.828 53.260 54.000 0.147 0.000 0.805 362 D CB -0.594 40.244 40.800 0.064 0.000 1.110 362 D HN 0.286 nan 8.370 nan 0.000 0.476 363 F N -0.863 119.133 119.950 0.077 0.000 2.664 363 F HA 0.369 4.895 4.527 -0.001 0.000 0.296 363 F C 1.399 177.285 175.800 0.142 0.000 1.125 363 F CA 0.099 58.169 58.000 0.117 0.000 1.444 363 F CB -0.136 38.981 39.000 0.194 0.000 1.114 363 F HN -0.088 nan 8.300 nan 0.000 0.576 364 M N 0.274 119.599 119.600 -0.458 0.000 2.534 364 M HA 0.089 4.568 4.480 -0.002 0.000 0.263 364 M C 1.952 178.257 176.300 0.009 0.000 1.152 364 M CA 0.657 55.712 55.300 -0.408 0.000 1.145 364 M CB -0.719 31.656 32.600 -0.374 0.000 1.333 364 M HN 0.195 nan 8.290 nan 0.000 0.477 365 E N 1.347 121.616 120.200 0.115 0.000 2.114 365 E HA -0.168 4.181 4.350 -0.002 0.000 0.199 365 E C -1.005 175.679 176.600 0.140 0.000 1.008 365 E CA 2.025 58.533 56.400 0.181 0.000 0.810 365 E CB -1.258 28.497 29.700 0.092 0.000 0.739 365 E HN 0.234 nan 8.360 nan 0.000 0.456 366 P HA -0.083 nan 4.420 nan 0.000 0.219 366 P C 0.693 178.004 177.300 0.018 0.000 1.150 366 P CA 1.550 64.666 63.100 0.027 0.000 0.814 366 P CB 0.119 31.804 31.700 -0.024 0.000 0.787 367 K N -1.402 118.952 120.400 -0.077 0.000 2.062 367 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 367 K C 1.708 178.303 176.600 -0.007 0.000 1.051 367 K CA 1.282 57.500 56.287 -0.116 0.000 0.941 367 K CB -1.159 31.164 32.500 -0.294 0.000 0.719 367 K HN 0.071 nan 8.250 nan 0.000 0.440 368 F N 1.806 121.769 119.950 0.021 0.000 2.102 368 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 368 F C 1.989 177.817 175.800 0.047 0.000 1.105 368 F CA 1.449 59.468 58.000 0.031 0.000 1.239 368 F CB -0.347 38.654 39.000 0.001 0.000 0.991 368 F HN 0.112 nan 8.300 nan 0.000 0.474 369 E N -0.744 119.603 120.200 0.244 0.000 2.110 369 E HA -0.254 4.096 4.350 -0.002 0.000 0.193 369 E C 2.065 178.755 176.600 0.149 0.000 0.988 369 E CA 1.467 57.963 56.400 0.160 0.000 0.804 369 E CB -0.517 29.258 29.700 0.125 0.000 0.745 369 E HN 0.446 nan 8.360 nan 0.000 0.458 370 F N 1.742 121.716 119.950 0.041 0.000 2.146 370 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 370 F C 2.235 178.089 175.800 0.090 0.000 1.096 370 F CA 1.272 59.294 58.000 0.038 0.000 1.275 370 F CB -0.405 38.578 39.000 -0.028 0.000 1.008 370 F HN -0.067 nan 8.300 nan 0.000 0.480 371 A N 0.413 123.196 122.820 -0.063 0.000 1.865 371 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 371 A C 2.325 179.871 177.584 -0.064 0.000 1.191 371 A CA 2.342 54.320 52.037 -0.098 0.000 0.623 371 A CB -1.506 17.525 19.000 0.052 0.000 0.826 371 A HN 0.296 nan 8.150 nan 0.000 0.444 372 V N 0.194 120.116 119.914 0.013 0.000 2.324 372 V HA -0.338 3.781 4.120 -0.002 0.000 0.250 372 V C 2.493 178.558 176.094 -0.049 0.000 1.060 372 V CA 2.560 64.868 62.300 0.014 0.000 1.042 372 V CB -0.765 31.086 31.823 0.047 0.000 0.650 372 V HN 0.578 nan 8.190 nan 0.000 0.450 373 K N -0.950 119.399 120.400 -0.085 0.000 2.025 373 K HA -0.150 4.170 4.320 -0.002 0.000 0.207 373 K C 2.115 178.616 176.600 -0.164 0.000 1.049 373 K CA 1.739 57.964 56.287 -0.104 0.000 0.933 373 K CB -0.374 32.080 32.500 -0.077 0.000 0.714 373 K HN 0.388 nan 8.250 nan 0.000 0.438 374 F N 2.951 122.612 119.950 -0.482 0.000 2.102 374 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 374 F C 1.719 177.346 175.800 -0.288 0.000 1.105 374 F CA 1.499 59.199 58.000 -0.501 0.000 1.239 374 F CB -0.229 38.245 39.000 -0.876 0.000 0.991 374 F HN 0.035 nan 8.300 nan 0.000 0.474 375 N N 0.600 119.221 118.700 -0.131 0.000 2.443 375 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 375 N C 1.792 177.190 175.510 -0.186 0.000 1.037 375 N CA 1.033 54.000 53.050 -0.138 0.000 0.896 375 N CB -0.650 37.828 38.487 -0.016 0.000 0.959 375 N HN 0.392 nan 8.380 nan 0.000 0.442 376 A N 0.438 123.148 122.820 -0.183 0.000 2.172 376 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 376 A C 2.075 179.528 177.584 -0.218 0.000 1.154 376 A CA 0.527 52.468 52.037 -0.159 0.000 0.701 376 A CB -0.426 18.501 19.000 -0.122 0.000 0.789 376 A HN 0.226 nan 8.150 nan 0.000 0.465 377 L N -1.207 119.815 121.223 -0.335 0.000 2.418 377 L HA 0.006 4.345 4.340 -0.002 0.000 0.218 377 L C 0.229 176.870 176.870 -0.381 0.000 1.125 377 L CA 0.401 55.008 54.840 -0.389 0.000 0.835 377 L CB -0.536 41.187 42.059 -0.559 0.000 0.953 377 L HN 0.462 nan 8.230 nan 0.000 0.454 378 E N 0.835 120.845 120.200 -0.317 0.000 2.297 378 E HA -0.210 4.139 4.350 -0.002 0.000 0.228 378 E C -0.323 176.120 176.600 -0.261 0.000 1.213 378 E CA 0.004 56.264 56.400 -0.233 0.000 0.712 378 E CB -1.752 27.845 29.700 -0.172 0.000 1.202 378 E HN 0.439 nan 8.360 nan 0.000 0.376 379 L N 1.037 122.076 121.223 -0.306 0.000 2.436 379 L HA 0.240 4.579 4.340 -0.002 0.000 0.265 379 L C 0.993 177.825 176.870 -0.063 0.000 1.168 379 L CA -0.187 54.520 54.840 -0.222 0.000 0.815 379 L CB 0.305 42.196 42.059 -0.280 0.000 1.109 379 L HN 0.167 nan 8.230 nan 0.000 0.462 380 D N -1.291 119.113 120.400 0.007 0.000 2.506 380 D HA 0.144 4.783 4.640 -0.002 0.000 0.254 380 D C 0.258 176.524 176.300 -0.057 0.000 1.089 380 D CA -0.635 53.361 54.000 -0.006 0.000 1.050 380 D CB 0.664 41.454 40.800 -0.018 0.000 1.221 380 D HN 0.346 nan 8.370 nan 0.000 0.589 381 D N -0.531 119.837 120.400 -0.052 0.000 2.123 381 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 381 D C 1.996 178.008 176.300 -0.479 0.000 0.992 381 D CA 2.101 56.018 54.000 -0.139 0.000 0.833 381 D CB -0.331 40.587 40.800 0.197 0.000 0.954 381 D HN 0.513 nan 8.370 nan 0.000 0.455 382 S N 0.814 116.075 115.700 -0.732 0.000 2.399 382 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 382 S C 1.462 175.831 174.600 -0.385 0.000 1.022 382 S CA 1.051 58.669 58.200 -0.971 0.000 0.983 382 S CB -0.075 62.503 63.200 -1.037 0.000 0.803 382 S HN 0.118 nan 8.310 nan 0.000 0.480 383 D N 1.917 122.187 120.400 -0.215 0.000 2.120 383 D HA 0.084 4.723 4.640 -0.002 0.000 0.202 383 D C 2.109 178.427 176.300 0.030 0.000 0.972 383 D CA 0.892 54.865 54.000 -0.045 0.000 0.837 383 D CB -0.418 40.400 40.800 0.030 0.000 0.989 383 D HN 0.371 nan 8.370 nan 0.000 0.469 384 L N 1.237 122.461 121.223 0.001 0.000 2.042 384 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 384 L C 2.671 179.623 176.870 0.138 0.000 1.076 384 L CA 1.169 56.102 54.840 0.156 0.000 0.749 384 L CB -0.536 41.623 42.059 0.167 0.000 0.893 384 L HN -0.027 nan 8.230 nan 0.000 0.432 385 A N 0.423 123.137 122.820 -0.177 0.000 1.917 385 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 385 A C 2.180 179.935 177.584 0.286 0.000 1.182 385 A CA 1.915 53.965 52.037 0.022 0.000 0.633 385 A CB -0.708 18.254 19.000 -0.063 0.000 0.819 385 A HN 0.444 nan 8.150 nan 0.000 0.448 386 I N -2.379 118.323 120.570 0.221 0.000 2.406 386 I HA -0.110 4.059 4.170 -0.002 0.000 0.249 386 I C 2.303 178.609 176.117 0.314 0.000 1.122 386 I CA 0.961 62.416 61.300 0.259 0.000 1.431 386 I CB -0.384 37.734 38.000 0.196 0.000 1.087 386 I HN 0.377 nan 8.210 nan 0.000 0.424 387 F N 2.277 122.331 119.950 0.173 0.000 2.134 387 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 387 F C 2.306 178.219 175.800 0.189 0.000 1.097 387 F CA 1.504 59.617 58.000 0.188 0.000 1.264 387 F CB -0.171 38.953 39.000 0.206 0.000 1.001 387 F HN -0.111 nan 8.300 nan 0.000 0.479 388 I N 0.660 121.307 120.570 0.129 0.000 2.286 388 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 388 I C 2.702 178.892 176.117 0.122 0.000 1.115 388 I CA 1.338 62.653 61.300 0.026 0.000 1.392 388 I CB -2.194 35.872 38.000 0.111 0.000 1.065 388 I HN 0.234 nan 8.210 nan 0.000 0.418 389 A N 0.614 123.589 122.820 0.258 0.000 1.898 389 A HA -0.116 4.204 4.320 -0.002 0.000 0.216 389 A C 2.525 180.173 177.584 0.106 0.000 1.181 389 A CA 1.512 53.675 52.037 0.210 0.000 0.620 389 A CB -0.933 18.199 19.000 0.220 0.000 0.819 389 A HN 0.224 nan 8.150 nan 0.000 0.442 390 V N 0.277 120.246 119.914 0.092 0.000 2.392 390 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 390 V C 2.388 178.475 176.094 -0.011 0.000 1.059 390 V CA 2.043 64.383 62.300 0.067 0.000 1.051 390 V CB -0.681 31.211 31.823 0.114 0.000 0.658 390 V HN 0.566 nan 8.190 nan 0.000 0.455 391 I N -0.535 119.960 120.570 -0.126 0.000 2.202 391 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 391 I C 2.252 178.360 176.117 -0.015 0.000 1.091 391 I CA 1.673 62.891 61.300 -0.137 0.000 1.368 391 I CB -0.259 37.576 38.000 -0.275 0.000 1.058 391 I HN 0.226 nan 8.210 nan 0.000 0.410 392 I N 0.429 121.008 120.570 0.015 0.000 2.226 392 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 392 I C 1.151 177.346 176.117 0.130 0.000 1.100 392 I CA 0.928 62.269 61.300 0.068 0.000 1.374 392 I CB -0.227 37.787 38.000 0.023 0.000 1.057 392 I HN 0.152 nan 8.210 nan 0.000 0.413 393 L N 2.074 123.370 121.223 0.122 0.000 2.821 393 L HA 0.125 4.464 4.340 -0.002 0.000 0.239 393 L C 0.137 177.061 176.870 0.090 0.000 1.391 393 L CA 0.618 55.540 54.840 0.136 0.000 1.231 393 L CB -1.403 40.737 42.059 0.136 0.000 1.598 393 L HN 0.080 nan 8.230 nan 0.000 0.428 394 S N 0.133 115.881 115.700 0.080 0.000 2.422 394 S HA 0.359 4.828 4.470 -0.002 0.000 0.298 394 S C 1.328 175.950 174.600 0.036 0.000 1.118 394 S CA -0.417 57.816 58.200 0.054 0.000 1.083 394 S CB 1.611 64.845 63.200 0.056 0.000 0.971 394 S HN 0.595 nan 8.310 nan 0.000 0.478 395 G N 1.641 110.456 108.800 0.026 0.000 3.026 395 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.208 395 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.208 395 G C 0.769 175.663 174.900 -0.011 0.000 1.169 395 G CA -0.110 44.994 45.100 0.007 0.000 0.788 395 G HN 0.783 nan 8.290 nan 0.000 0.533 396 D N -0.091 120.303 120.400 -0.011 0.000 2.349 396 D HA 0.023 4.662 4.640 -0.002 0.000 0.214 396 D C 0.508 176.768 176.300 -0.067 0.000 1.063 396 D CA -0.411 53.574 54.000 -0.025 0.000 0.847 396 D CB 0.247 41.042 40.800 -0.008 0.000 0.933 396 D HN -0.068 nan 8.370 nan 0.000 0.513 397 R N 1.801 122.238 120.500 -0.106 0.000 2.623 397 R HA 0.257 4.597 4.340 -0.002 0.000 0.271 397 R C -2.301 173.801 176.300 -0.329 0.000 1.043 397 R CA -1.795 54.130 56.100 -0.291 0.000 1.083 397 R CB -0.787 29.333 30.300 -0.299 0.000 0.974 397 R HN 0.103 nan 8.270 nan 0.000 0.436 398 P HA 0.079 nan 4.420 nan 0.000 0.267 398 P C 0.440 177.635 177.300 -0.176 0.000 1.205 398 P CA 0.539 63.481 63.100 -0.263 0.000 0.765 398 P CB 0.594 32.174 31.700 -0.199 0.000 0.828 399 G N 2.091 110.847 108.800 -0.072 0.000 2.137 399 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.237 399 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.237 399 G C -0.128 174.755 174.900 -0.029 0.000 1.002 399 G CA -0.509 44.575 45.100 -0.027 0.000 0.702 399 G HN 0.437 nan 8.290 nan 0.000 0.515 400 L N 0.035 121.229 121.223 -0.048 0.000 2.349 400 L HA 0.402 4.741 4.340 -0.002 0.000 0.275 400 L C 1.965 178.818 176.870 -0.028 0.000 1.115 400 L CA -0.718 54.099 54.840 -0.038 0.000 0.820 400 L CB 0.943 42.975 42.059 -0.045 0.000 1.135 400 L HN 0.088 nan 8.230 nan 0.000 0.445 401 L N 2.085 123.292 121.223 -0.026 0.000 2.202 401 L HA 0.089 4.428 4.340 -0.002 0.000 0.205 401 L C 0.373 177.229 176.870 -0.023 0.000 1.083 401 L CA 0.777 55.604 54.840 -0.022 0.000 0.790 401 L CB -0.065 41.980 42.059 -0.022 0.000 0.942 401 L HN 0.663 nan 8.230 nan 0.000 0.452 402 N N -0.443 118.239 118.700 -0.029 0.000 2.776 402 N HA 0.183 4.922 4.740 -0.002 0.000 0.245 402 N C 0.620 176.116 175.510 -0.025 0.000 1.121 402 N CA -0.314 52.720 53.050 -0.027 0.000 0.852 402 N CB 1.990 40.457 38.487 -0.034 0.000 1.142 402 N HN -0.148 nan 8.380 nan 0.000 0.514 403 V N 1.324 121.228 119.914 -0.018 0.000 2.453 403 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 403 V C 2.448 178.539 176.094 -0.006 0.000 1.048 403 V CA 1.551 63.843 62.300 -0.012 0.000 1.049 403 V CB -0.259 31.558 31.823 -0.010 0.000 0.672 403 V HN 0.508 nan 8.190 nan 0.000 0.457 404 K N 1.306 121.703 120.400 -0.005 0.000 2.034 404 K HA -0.187 4.132 4.320 -0.002 0.000 0.214 404 K C -0.217 176.384 176.600 0.001 0.000 1.051 404 K CA 2.333 58.620 56.287 -0.001 0.000 0.931 404 K CB -1.688 30.811 32.500 -0.002 0.000 0.715 404 K HN 0.357 nan 8.250 nan 0.000 0.446 405 P HA -0.103 nan 4.420 nan 0.000 0.216 405 P C 1.173 178.473 177.300 0.001 0.000 1.150 405 P CA 1.409 64.505 63.100 -0.008 0.000 0.837 405 P CB -0.003 31.682 31.700 -0.024 0.000 0.786 406 I N -0.413 120.157 120.570 -0.000 0.000 2.252 406 I HA -0.212 3.958 4.170 -0.002 0.000 0.245 406 I C 2.170 178.308 176.117 0.035 0.000 1.102 406 I CA 1.500 62.811 61.300 0.018 0.000 1.385 406 I CB -0.654 37.353 38.000 0.012 0.000 1.064 406 I HN 0.011 nan 8.210 nan 0.000 0.414 407 E N 0.723 120.939 120.200 0.027 0.000 2.150 407 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 407 E C 1.550 178.174 176.600 0.039 0.000 0.985 407 E CA 1.026 57.446 56.400 0.034 0.000 0.814 407 E CB -0.084 29.632 29.700 0.026 0.000 0.752 407 E HN 0.487 nan 8.360 nan 0.000 0.466 408 D N 0.819 121.238 120.400 0.031 0.000 2.144 408 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 408 D C 2.011 178.335 176.300 0.041 0.000 0.978 408 D CA 0.770 54.789 54.000 0.032 0.000 0.833 408 D CB -0.018 40.795 40.800 0.022 0.000 0.961 408 D HN 0.215 nan 8.370 nan 0.000 0.470 409 I N 0.682 121.280 120.570 0.046 0.000 2.286 409 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 409 I C 2.623 178.785 176.117 0.075 0.000 1.104 409 I CA 0.791 62.127 61.300 0.060 0.000 1.397 409 I CB -0.210 37.833 38.000 0.072 0.000 1.072 409 I HN -0.040 nan 8.210 nan 0.000 0.417 410 Q N 0.756 120.603 119.800 0.078 0.000 2.124 410 Q HA -0.288 4.051 4.340 -0.002 0.000 0.202 410 Q C 1.963 178.021 176.000 0.096 0.000 0.977 410 Q CA 1.870 57.727 55.803 0.090 0.000 0.850 410 Q CB -0.111 28.676 28.738 0.082 0.000 0.901 410 Q HN 0.467 nan 8.270 nan 0.000 0.429 411 D N -0.108 120.340 120.400 0.080 0.000 2.144 411 D HA -0.188 4.451 4.640 -0.002 0.000 0.199 411 D C 1.305 177.654 176.300 0.081 0.000 0.984 411 D CA 1.023 55.073 54.000 0.082 0.000 0.834 411 D CB -0.013 40.825 40.800 0.062 0.000 0.955 411 D HN 0.303 nan 8.370 nan 0.000 0.465 412 N N 0.500 119.242 118.700 0.069 0.000 2.142 412 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 412 N C 2.289 177.846 175.510 0.078 0.000 1.023 412 N CA 0.429 53.516 53.050 0.061 0.000 0.852 412 N CB -0.327 38.190 38.487 0.050 0.000 0.998 412 N HN 0.333 nan 8.380 nan 0.000 0.424 413 L N 0.967 122.249 121.223 0.098 0.000 2.046 413 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 413 L C 2.352 179.314 176.870 0.152 0.000 1.077 413 L CA 0.849 55.763 54.840 0.123 0.000 0.747 413 L CB -0.479 41.659 42.059 0.132 0.000 0.896 413 L HN 0.104 nan 8.230 nan 0.000 0.432 414 L N -0.817 120.510 121.223 0.173 0.000 2.046 414 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 414 L C 2.755 179.722 176.870 0.161 0.000 1.077 414 L CA 1.338 56.337 54.840 0.265 0.000 0.747 414 L CB -0.461 41.773 42.059 0.291 0.000 0.896 414 L HN 0.329 nan 8.230 nan 0.000 0.432 415 Q N -0.427 119.421 119.800 0.081 0.000 2.050 415 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 415 Q C 2.431 178.404 176.000 -0.044 0.000 0.980 415 Q CA 1.651 57.448 55.803 -0.010 0.000 0.840 415 Q CB -0.320 28.423 28.738 0.009 0.000 0.898 415 Q HN 0.572 nan 8.270 nan 0.000 0.424 416 A N 0.810 123.639 122.820 0.015 0.000 1.933 416 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 416 A C 2.036 179.625 177.584 0.008 0.000 1.175 416 A CA 1.099 53.145 52.037 0.016 0.000 0.628 416 A CB -0.516 18.519 19.000 0.057 0.000 0.814 416 A HN 0.339 nan 8.150 nan 0.000 0.444 417 L N 0.161 121.415 121.223 0.052 0.000 2.027 417 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 417 L C 2.272 179.085 176.870 -0.095 0.000 1.074 417 L CA 2.688 57.584 54.840 0.092 0.000 0.745 417 L CB -0.698 41.544 42.059 0.304 0.000 0.898 417 L HN 0.609 nan 8.230 nan 0.000 0.433 418 E N -0.774 119.162 120.200 -0.441 0.000 2.051 418 E HA -0.277 4.072 4.350 -0.002 0.000 0.192 418 E C 2.197 178.572 176.600 -0.375 0.000 0.991 418 E CA 1.612 57.482 56.400 -0.884 0.000 0.799 418 E CB -0.284 28.685 29.700 -1.219 0.000 0.748 418 E HN 0.426 nan 8.360 nan 0.000 0.449 419 L N 1.306 122.391 121.223 -0.230 0.000 2.046 419 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 419 L C 2.471 179.280 176.870 -0.101 0.000 1.077 419 L CA 2.084 56.843 54.840 -0.135 0.000 0.747 419 L CB -0.828 41.179 42.059 -0.088 0.000 0.896 419 L HN 0.190 nan 8.230 nan 0.000 0.432 420 Q N -0.310 119.442 119.800 -0.081 0.000 2.061 420 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 420 Q C 2.104 178.068 176.000 -0.061 0.000 0.984 420 Q CA 2.251 58.015 55.803 -0.065 0.000 0.846 420 Q CB -0.546 28.174 28.738 -0.031 0.000 0.902 420 Q HN 0.622 nan 8.270 nan 0.000 0.421 421 L N -0.166 121.048 121.223 -0.015 0.000 2.141 421 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 421 L C 2.362 179.252 176.870 0.033 0.000 1.094 421 L CA 1.296 56.185 54.840 0.083 0.000 0.763 421 L CB -0.372 41.757 42.059 0.117 0.000 0.908 421 L HN 0.191 nan 8.230 nan 0.000 0.437 422 K N 0.155 120.531 120.400 -0.040 0.000 2.057 422 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 422 K C 2.106 178.674 176.600 -0.053 0.000 1.050 422 K CA 1.068 57.331 56.287 -0.040 0.000 0.935 422 K CB -0.084 32.377 32.500 -0.066 0.000 0.715 422 K HN 0.236 nan 8.250 nan 0.000 0.439 423 L N 0.693 121.868 121.223 -0.080 0.000 2.072 423 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 423 L C 2.145 178.927 176.870 -0.147 0.000 1.079 423 L CA 0.963 55.747 54.840 -0.094 0.000 0.752 423 L CB -0.343 41.664 42.059 -0.087 0.000 0.906 423 L HN 0.190 nan 8.230 nan 0.000 0.436 424 N N -1.198 117.360 118.700 -0.237 0.000 2.416 424 N HA -0.097 4.642 4.740 -0.002 0.000 0.177 424 N C 0.251 175.351 175.510 -0.682 0.000 1.036 424 N CA 0.765 53.540 53.050 -0.458 0.000 0.901 424 N CB 0.312 38.460 38.487 -0.564 0.000 0.976 424 N HN 0.252 nan 8.380 nan 0.000 0.444 425 H N -1.377 117.659 119.070 -0.058 0.000 2.429 425 H HA 0.265 4.820 4.556 -0.002 0.000 0.231 425 H C -1.964 173.338 175.328 -0.043 0.000 1.416 425 H CA -1.346 54.670 56.048 -0.053 0.000 1.443 425 H CB 1.465 31.191 29.762 -0.060 0.000 1.591 425 H HN 0.185 nan 8.280 nan 0.000 0.507 426 P HA -0.127 nan 4.420 nan 0.000 0.218 426 P C 1.332 178.643 177.300 0.018 0.000 1.149 426 P CA 1.170 64.274 63.100 0.007 0.000 0.817 426 P CB 0.636 32.328 31.700 -0.014 0.000 0.785 427 E N -1.030 119.184 120.200 0.024 0.000 2.474 427 E HA 0.100 4.449 4.350 -0.002 0.000 0.194 427 E C 0.224 176.830 176.600 0.010 0.000 1.041 427 E CA 0.373 56.781 56.400 0.014 0.000 0.874 427 E CB -0.264 29.440 29.700 0.008 0.000 0.914 427 E HN 0.141 nan 8.360 nan 0.000 0.498 428 S N 1.647 117.360 115.700 0.021 0.000 2.494 428 S HA 0.105 4.574 4.470 -0.002 0.000 0.312 428 S C 0.199 174.796 174.600 -0.005 0.000 1.121 428 S CA -0.173 58.020 58.200 -0.012 0.000 1.068 428 S CB 0.455 63.624 63.200 -0.051 0.000 1.141 428 S HN 0.020 nan 8.310 nan 0.000 0.527 429 S N 3.645 119.340 115.700 -0.009 0.000 2.546 429 S HA -0.019 4.451 4.470 -0.002 0.000 0.290 429 S C 0.696 175.298 174.600 0.004 0.000 1.262 429 S CA 0.051 58.252 58.200 0.001 0.000 1.083 429 S CB -0.066 63.131 63.200 -0.004 0.000 0.859 429 S HN 0.671 nan 8.310 nan 0.000 0.495 430 Q N 1.691 121.508 119.800 0.029 0.000 2.457 430 Q HA -0.213 4.126 4.340 -0.002 0.000 0.283 430 Q C 0.529 176.552 176.000 0.038 0.000 1.234 430 Q CA 0.632 56.464 55.803 0.048 0.000 0.877 430 Q CB -2.050 26.704 28.738 0.026 0.000 1.250 430 Q HN 0.782 nan 8.270 nan 0.000 0.481 431 L N -0.776 120.468 121.223 0.036 0.000 2.046 431 L HA -0.093 4.247 4.340 -0.002 0.000 0.208 431 L C 1.807 178.713 176.870 0.060 0.000 1.077 431 L CA 2.104 56.938 54.840 -0.009 0.000 0.747 431 L CB -0.530 41.501 42.059 -0.048 0.000 0.896 431 L HN 0.367 nan 8.230 nan 0.000 0.432 432 F N 0.681 120.611 119.950 -0.034 0.000 2.043 432 F HA -0.253 4.273 4.527 -0.002 0.000 0.297 432 F C 2.376 178.180 175.800 0.007 0.000 1.121 432 F CA 1.810 59.807 58.000 -0.004 0.000 1.199 432 F CB -1.070 37.942 39.000 0.019 0.000 0.968 432 F HN 0.157 nan 8.300 nan 0.000 0.478 433 A N 0.150 122.942 122.820 -0.047 0.000 1.940 433 A HA -0.225 4.095 4.320 -0.002 0.000 0.219 433 A C 2.268 179.786 177.584 -0.110 0.000 1.176 433 A CA 1.981 53.924 52.037 -0.157 0.000 0.631 433 A CB -0.733 18.242 19.000 -0.042 0.000 0.814 433 A HN 0.516 nan 8.150 nan 0.000 0.446 434 K N -0.954 119.407 120.400 -0.066 0.000 2.097 434 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 434 K C 1.916 178.474 176.600 -0.070 0.000 1.050 434 K CA 1.295 57.544 56.287 -0.063 0.000 0.938 434 K CB -0.360 32.094 32.500 -0.077 0.000 0.718 434 K HN 0.401 nan 8.250 nan 0.000 0.442 435 L N 1.614 122.771 121.223 -0.110 0.000 2.046 435 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 435 L C 1.859 178.732 176.870 0.005 0.000 1.077 435 L CA 1.509 56.263 54.840 -0.144 0.000 0.747 435 L CB -0.409 41.515 42.059 -0.225 0.000 0.896 435 L HN 0.120 nan 8.230 nan 0.000 0.432 436 L N -0.879 120.317 121.223 -0.045 0.000 2.079 436 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 436 L C 2.608 179.525 176.870 0.078 0.000 1.081 436 L CA 1.419 56.269 54.840 0.017 0.000 0.752 436 L CB -0.679 41.262 42.059 -0.197 0.000 0.896 436 L HN 0.434 nan 8.230 nan 0.000 0.433 437 Q N -0.293 119.531 119.800 0.040 0.000 2.224 437 Q HA -0.152 4.188 4.340 -0.002 0.000 0.203 437 Q C 2.029 178.114 176.000 0.142 0.000 0.970 437 Q CA 0.772 56.614 55.803 0.065 0.000 0.865 437 Q CB 0.014 28.771 28.738 0.033 0.000 0.922 437 Q HN 0.331 nan 8.270 nan 0.000 0.445 438 K N 0.581 121.112 120.400 0.217 0.000 2.280 438 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 438 K C 1.751 178.573 176.600 0.371 0.000 1.047 438 K CA 0.964 57.478 56.287 0.378 0.000 0.942 438 K CB -0.147 32.683 32.500 0.550 0.000 0.739 438 K HN 0.363 nan 8.250 nan 0.000 0.457 439 M N 0.663 120.453 119.600 0.317 0.000 2.358 439 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 439 M C 2.065 178.422 176.300 0.095 0.000 1.064 439 M CA 1.796 57.224 55.300 0.212 0.000 1.093 439 M CB -0.660 32.045 32.600 0.175 0.000 1.401 439 M HN 0.229 nan 8.290 nan 0.000 0.440 440 T N -2.541 112.068 114.554 0.091 0.000 2.851 440 T HA -0.090 4.259 4.350 -0.002 0.000 0.262 440 T C 1.149 175.861 174.700 0.021 0.000 1.043 440 T CA 1.562 63.684 62.100 0.037 0.000 1.140 440 T CB -0.508 68.383 68.868 0.038 0.000 0.872 440 T HN 0.267 nan 8.240 nan 0.000 0.446 441 D N 1.476 121.922 120.400 0.077 0.000 2.117 441 D HA 0.027 4.666 4.640 -0.002 0.000 0.197 441 D C 2.094 178.309 176.300 -0.141 0.000 0.987 441 D CA 0.824 54.856 54.000 0.053 0.000 0.829 441 D CB -0.406 40.554 40.800 0.268 0.000 0.961 441 D HN 0.279 nan 8.370 nan 0.000 0.460 442 L N 0.077 121.163 121.223 -0.228 0.000 2.012 442 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 442 L C 2.468 179.241 176.870 -0.162 0.000 1.073 442 L CA 0.982 55.596 54.840 -0.378 0.000 0.748 442 L CB -0.224 41.685 42.059 -0.250 0.000 0.891 442 L HN -0.023 nan 8.230 nan 0.000 0.431 443 R N -0.216 120.227 120.500 -0.095 0.000 2.091 443 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 443 R C 2.354 178.572 176.300 -0.138 0.000 1.136 443 R CA 1.428 57.460 56.100 -0.115 0.000 0.959 443 R CB -0.303 29.912 30.300 -0.142 0.000 0.856 443 R HN 0.291 nan 8.270 nan 0.000 0.437 444 Q N 0.001 119.735 119.800 -0.110 0.000 2.084 444 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 444 Q C 2.041 177.995 176.000 -0.077 0.000 0.978 444 Q CA 1.144 56.897 55.803 -0.084 0.000 0.844 444 Q CB -0.201 28.506 28.738 -0.053 0.000 0.898 444 Q HN 0.350 nan 8.270 nan 0.000 0.426 445 I N 0.322 120.811 120.570 -0.135 0.000 2.208 445 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 445 I C 2.391 178.449 176.117 -0.099 0.000 1.097 445 I CA 0.928 62.109 61.300 -0.198 0.000 1.363 445 I CB -1.155 36.587 38.000 -0.429 0.000 1.051 445 I HN -0.018 nan 8.210 nan 0.000 0.413 446 V N 1.078 121.009 119.914 0.029 0.000 2.307 446 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 446 V C 2.719 178.964 176.094 0.252 0.000 1.045 446 V CA 2.308 64.753 62.300 0.242 0.000 1.024 446 V CB -1.370 30.708 31.823 0.425 0.000 0.651 446 V HN 0.571 nan 8.190 nan 0.000 0.449 447 T N -1.622 113.021 114.554 0.148 0.000 2.746 447 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 447 T C 1.664 176.418 174.700 0.090 0.000 1.039 447 T CA 1.681 63.862 62.100 0.135 0.000 1.142 447 T CB -0.416 68.460 68.868 0.015 0.000 0.866 447 T HN 0.570 nan 8.240 nan 0.000 0.444 448 E N 0.484 120.713 120.200 0.050 0.000 2.038 448 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 448 E C 2.190 178.818 176.600 0.046 0.000 1.000 448 E CA 1.660 58.076 56.400 0.028 0.000 0.803 448 E CB -0.352 29.351 29.700 0.006 0.000 0.750 448 E HN 0.706 nan 8.360 nan 0.000 0.448 449 H N 0.401 119.477 119.070 0.010 0.000 2.353 449 H HA -0.122 4.433 4.556 -0.002 0.000 0.298 449 H C 1.931 177.279 175.328 0.034 0.000 1.103 449 H CA 1.699 57.776 56.048 0.048 0.000 1.293 449 H CB -0.087 29.731 29.762 0.094 0.000 1.372 449 H HN -0.049 nan 8.280 nan 0.000 0.501 450 V N 0.477 120.434 119.914 0.072 0.000 2.515 450 V HA -0.250 3.869 4.120 -0.002 0.000 0.250 450 V C 2.261 178.307 176.094 -0.080 0.000 1.058 450 V CA 2.068 64.367 62.300 -0.001 0.000 1.064 450 V CB -0.467 31.443 31.823 0.145 0.000 0.675 450 V HN 0.541 nan 8.190 nan 0.000 0.461 451 Q N -0.731 119.041 119.800 -0.048 0.000 2.119 451 Q HA -0.188 4.151 4.340 -0.002 0.000 0.201 451 Q C 2.256 178.180 176.000 -0.128 0.000 0.972 451 Q CA 1.482 57.246 55.803 -0.064 0.000 0.847 451 Q CB -0.273 28.444 28.738 -0.036 0.000 0.903 451 Q HN 0.519 nan 8.270 nan 0.000 0.433 452 L N 0.302 121.420 121.223 -0.174 0.000 2.141 452 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 452 L C 1.775 178.459 176.870 -0.310 0.000 1.094 452 L CA 1.345 56.042 54.840 -0.240 0.000 0.763 452 L CB -0.274 41.641 42.059 -0.239 0.000 0.908 452 L HN 0.154 nan 8.230 nan 0.000 0.437 453 L N -0.766 120.255 121.223 -0.337 0.000 2.156 453 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 453 L C 2.564 179.305 176.870 -0.215 0.000 1.095 453 L CA 1.381 56.036 54.840 -0.308 0.000 0.770 453 L CB -0.947 40.874 42.059 -0.397 0.000 0.914 453 L HN 0.356 nan 8.230 nan 0.000 0.439 454 Q N -0.912 118.784 119.800 -0.173 0.000 2.046 454 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 454 Q C 2.407 178.332 176.000 -0.124 0.000 0.975 454 Q CA 1.380 57.112 55.803 -0.119 0.000 0.836 454 Q CB -0.791 27.898 28.738 -0.083 0.000 0.896 454 Q HN 0.325 nan 8.270 nan 0.000 0.428 455 V N 1.617 121.442 119.914 -0.147 0.000 2.324 455 V HA -0.263 3.856 4.120 -0.002 0.000 0.250 455 V C 2.366 178.352 176.094 -0.180 0.000 1.060 455 V CA 1.579 63.787 62.300 -0.153 0.000 1.042 455 V CB -0.578 31.141 31.823 -0.173 0.000 0.650 455 V HN 0.275 nan 8.190 nan 0.000 0.450 456 I N -0.154 120.273 120.570 -0.237 0.000 2.252 456 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 456 I C 2.639 178.672 176.117 -0.139 0.000 1.102 456 I CA 1.501 62.651 61.300 -0.249 0.000 1.385 456 I CB -0.531 37.258 38.000 -0.351 0.000 1.064 456 I HN 0.263 nan 8.210 nan 0.000 0.414 457 K N 2.073 122.405 120.400 -0.114 0.000 2.209 457 K HA -0.179 4.140 4.320 -0.002 0.000 0.204 457 K C 1.779 178.344 176.600 -0.058 0.000 1.048 457 K CA 1.593 57.839 56.287 -0.067 0.000 0.940 457 K CB 0.012 32.476 32.500 -0.061 0.000 0.729 457 K HN 0.342 nan 8.250 nan 0.000 0.451 458 K N -0.318 120.039 120.400 -0.071 0.000 2.186 458 K HA -0.013 4.306 4.320 -0.002 0.000 0.202 458 K C 1.753 178.320 176.600 -0.056 0.000 1.052 458 K CA 1.514 57.767 56.287 -0.057 0.000 0.965 458 K CB 0.257 32.721 32.500 -0.060 0.000 0.746 458 K HN 0.343 nan 8.250 nan 0.000 0.457 459 T N -1.907 112.603 114.554 -0.073 0.000 3.003 459 T HA 0.155 4.504 4.350 -0.002 0.000 0.261 459 T C 0.383 175.051 174.700 -0.054 0.000 1.003 459 T CA -0.390 61.671 62.100 -0.065 0.000 0.917 459 T CB 0.376 69.195 68.868 -0.082 0.000 1.084 459 T HN -0.171 nan 8.240 nan 0.000 0.522 460 E N 1.815 121.983 120.200 -0.053 0.000 2.266 460 E HA 0.313 4.662 4.350 -0.002 0.000 0.277 460 E C 0.803 177.395 176.600 -0.013 0.000 1.018 460 E CA -0.229 56.157 56.400 -0.023 0.000 0.840 460 E CB 1.632 31.328 29.700 -0.007 0.000 1.082 460 E HN 0.099 nan 8.360 nan 0.000 0.395 461 T N 1.571 116.122 114.554 -0.005 0.000 2.620 461 T HA -0.222 4.128 4.350 -0.002 0.000 0.267 461 T C 0.459 175.159 174.700 -0.000 0.000 1.044 461 T CA 1.850 63.948 62.100 -0.003 0.000 1.161 461 T CB -0.065 68.802 68.868 -0.001 0.000 0.862 461 T HN 0.473 nan 8.240 nan 0.000 0.438 462 D N -2.845 117.559 120.400 0.007 0.000 2.615 462 D HA 0.568 5.207 4.640 -0.002 0.000 0.267 462 D C 0.215 176.532 176.300 0.028 0.000 1.236 462 D CA -0.636 53.372 54.000 0.013 0.000 0.839 462 D CB 1.512 42.321 40.800 0.015 0.000 1.380 462 D HN 0.013 nan 8.370 nan 0.000 0.433 463 M N 0.083 119.707 119.600 0.041 0.000 3.160 463 M HA 0.341 4.820 4.480 -0.002 0.000 0.222 463 M C -0.940 175.428 176.300 0.112 0.000 1.703 463 M CA 0.346 55.694 55.300 0.080 0.000 1.354 463 M CB 0.418 33.060 32.600 0.070 0.000 1.115 463 M HN 0.338 nan 8.290 nan 0.000 0.594 464 S N 1.143 116.897 115.700 0.090 0.000 3.080 464 S HA -0.041 4.428 4.470 -0.002 0.000 0.790 464 S C -1.132 173.539 174.600 0.119 0.000 0.736 464 S CA -0.232 58.019 58.200 0.085 0.000 1.493 464 S CB -1.029 62.214 63.200 0.072 0.000 1.047 464 S HN 0.511 nan 8.310 nan 0.000 0.709 465 L N 5.286 126.573 121.223 0.107 0.000 2.362 465 L HA 0.576 4.915 4.340 -0.002 0.000 0.275 465 L C 0.274 177.230 176.870 0.145 0.000 0.998 465 L CA -0.329 54.594 54.840 0.138 0.000 0.820 465 L CB 1.345 43.489 42.059 0.142 0.000 1.270 465 L HN 0.814 nan 8.230 nan 0.000 0.415 466 H N 5.805 124.922 119.070 0.077 0.000 3.038 466 H HA 0.022 4.577 4.556 -0.001 0.000 0.338 466 H C -1.935 173.429 175.328 0.060 0.000 1.041 466 H CA -0.562 55.525 56.048 0.065 0.000 1.394 466 H CB 1.191 30.985 29.762 0.054 0.000 1.357 466 H HN 0.506 nan 8.280 nan 0.000 0.600 467 P HA -0.227 nan 4.420 nan 0.000 0.215 467 P C 1.815 179.242 177.300 0.212 0.000 1.163 467 P CA 1.084 64.240 63.100 0.094 0.000 0.894 467 P CB 0.138 31.817 31.700 -0.033 0.000 0.791 468 L N -0.980 120.473 121.223 0.383 0.000 2.042 468 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 468 L C 2.119 179.031 176.870 0.070 0.000 1.076 468 L CA 1.834 56.757 54.840 0.139 0.000 0.749 468 L CB -1.321 40.737 42.059 -0.002 0.000 0.893 468 L HN -0.082 nan 8.230 nan 0.000 0.432 469 L N -1.464 119.840 121.223 0.134 0.000 2.217 469 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 469 L C 2.530 179.539 176.870 0.230 0.000 1.107 469 L CA 0.828 55.754 54.840 0.144 0.000 0.783 469 L CB -0.547 41.663 42.059 0.251 0.000 0.919 469 L HN 0.382 nan 8.230 nan 0.000 0.442 470 Q N 0.042 119.964 119.800 0.203 0.000 2.079 470 Q HA -0.212 4.127 4.340 -0.002 0.000 0.200 470 Q C 2.049 178.116 176.000 0.112 0.000 0.974 470 Q CA 1.382 57.289 55.803 0.173 0.000 0.840 470 Q CB -0.028 28.780 28.738 0.117 0.000 0.898 470 Q HN 0.529 nan 8.270 nan 0.000 0.430 471 E N 0.613 120.852 120.200 0.065 0.000 2.031 471 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 471 E C 2.031 178.611 176.600 -0.033 0.000 0.994 471 E CA 0.990 57.400 56.400 0.016 0.000 0.800 471 E CB -0.096 29.607 29.700 0.004 0.000 0.752 471 E HN 0.335 nan 8.360 nan 0.000 0.447 472 I N 0.168 120.686 120.570 -0.087 0.000 2.163 472 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 472 I C 2.085 178.045 176.117 -0.261 0.000 1.085 472 I CA 1.309 62.475 61.300 -0.222 0.000 1.347 472 I CB -0.289 37.513 38.000 -0.330 0.000 1.044 472 I HN 0.150 nan 8.210 nan 0.000 0.408 473 Y N 0.804 121.091 120.300 -0.022 0.000 2.439 473 Y HA -0.036 4.513 4.550 -0.002 0.000 0.292 473 Y C 1.402 177.267 175.900 -0.059 0.000 1.130 473 Y CA 0.307 58.382 58.100 -0.042 0.000 1.254 473 Y CB -0.396 38.072 38.460 0.013 0.000 1.000 473 Y HN 0.044 nan 8.280 nan 0.000 0.554 474 K N 2.393 122.849 120.400 0.093 0.000 2.405 474 K HA -0.123 4.196 4.320 -0.002 0.000 0.276 474 K C -0.774 175.834 176.600 0.013 0.000 1.099 474 K CA 0.432 56.750 56.287 0.052 0.000 1.120 474 K CB -0.371 32.150 32.500 0.035 0.000 0.877 474 K HN 0.301 nan 8.250 nan 0.000 0.472 475 D N 2.151 122.570 120.400 0.031 0.000 3.508 475 D HA -0.229 4.410 4.640 -0.002 0.000 0.232 475 D C -0.833 175.456 176.300 -0.018 0.000 1.131 475 D CA 0.859 54.878 54.000 0.033 0.000 1.040 475 D CB -0.464 40.365 40.800 0.048 0.000 0.879 475 D HN 0.348 nan 8.370 nan 0.000 0.407 476 L N 1.823 123.029 121.223 -0.029 0.000 2.415 476 L HA 0.538 4.877 4.340 -0.002 0.000 0.256 476 L C -0.301 176.593 176.870 0.040 0.000 1.010 476 L CA -0.893 53.829 54.840 -0.196 0.000 0.826 476 L CB 1.456 43.311 42.059 -0.339 0.000 1.405 476 L HN 0.155 nan 8.230 nan 0.000 0.410 477 Y N 0.000 120.411 120.300 0.186 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 477 Y CA 0.000 58.209 58.100 0.181 0.000 1.940 477 Y CB 0.000 38.600 38.460 0.233 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758