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 3gbk_1_B 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 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 0.281 115.977 115.700 -0.006 0.000 2.402 208 S HA -0.135 4.372 4.470 0.061 0.000 0.229 208 S C 1.725 176.323 174.600 -0.004 0.000 1.021 208 S CA 1.177 59.372 58.200 -0.009 0.000 0.974 208 S CB -0.057 63.135 63.200 -0.013 0.000 0.800 208 S HN 0.569 nan 8.310 nan 0.000 0.484 209 A N 2.474 125.293 122.820 -0.001 0.000 1.930 209 A HA -0.141 4.216 4.320 0.061 0.000 0.217 209 A C 1.798 179.387 177.584 0.008 0.000 1.175 209 A CA 1.553 53.591 52.037 0.003 0.000 0.627 209 A CB -0.622 18.380 19.000 0.002 0.000 0.815 209 A HN 0.341 nan 8.150 nan 0.000 0.443 210 D N 0.202 120.606 120.400 0.007 0.000 2.144 210 D HA -0.118 4.559 4.640 0.061 0.000 0.199 210 D C 1.885 178.194 176.300 0.016 0.000 0.984 210 D CA 1.016 55.022 54.000 0.010 0.000 0.834 210 D CB -0.311 40.492 40.800 0.005 0.000 0.955 210 D HN 0.487 nan 8.370 nan 0.000 0.465 211 L N 0.374 121.605 121.223 0.013 0.000 2.109 211 L HA -0.086 4.290 4.340 0.061 0.000 0.207 211 L C 2.478 179.364 176.870 0.026 0.000 1.086 211 L CA 0.668 55.519 54.840 0.018 0.000 0.760 211 L CB -0.212 41.849 42.059 0.003 0.000 0.910 211 L HN -0.108 nan 8.230 nan 0.000 0.437 212 R N 0.613 121.124 120.500 0.019 0.000 2.083 212 R HA -0.112 4.265 4.340 0.061 0.000 0.237 212 R C 2.358 178.684 176.300 0.045 0.000 1.137 212 R CA 1.577 57.690 56.100 0.022 0.000 0.951 212 R CB -1.305 29.000 30.300 0.008 0.000 0.851 212 R HN 0.350 nan 8.270 nan 0.000 0.434 213 A N 1.477 124.325 122.820 0.046 0.000 1.883 213 A HA -0.177 4.180 4.320 0.061 0.000 0.217 213 A C 2.229 179.875 177.584 0.103 0.000 1.186 213 A CA 1.514 53.590 52.037 0.065 0.000 0.624 213 A CB -0.679 18.345 19.000 0.041 0.000 0.822 213 A HN 0.229 nan 8.150 nan 0.000 0.444 214 L N -0.142 121.132 121.223 0.086 0.000 1.989 214 L HA -0.121 4.256 4.340 0.061 0.000 0.211 214 L C 2.732 179.701 176.870 0.165 0.000 1.071 214 L CA 2.468 57.381 54.840 0.122 0.000 0.749 214 L CB -1.101 41.008 42.059 0.083 0.000 0.890 214 L HN 0.375 nan 8.230 nan 0.000 0.431 215 A N -0.501 122.390 122.820 0.119 0.000 1.892 215 A HA -0.337 4.020 4.320 0.061 0.000 0.218 215 A C 2.487 180.164 177.584 0.155 0.000 1.188 215 A CA 2.387 54.497 52.037 0.121 0.000 0.631 215 A CB -0.768 18.274 19.000 0.070 0.000 0.822 215 A HN 0.579 nan 8.150 nan 0.000 0.447 216 K N -1.229 119.257 120.400 0.142 0.000 2.026 216 K HA -0.257 4.099 4.320 0.061 0.000 0.208 216 K C 2.050 178.781 176.600 0.218 0.000 1.048 216 K CA 1.878 58.266 56.287 0.168 0.000 0.929 216 K CB -0.370 32.203 32.500 0.121 0.000 0.713 216 K HN 0.718 nan 8.250 nan 0.000 0.439 217 H N 0.480 119.624 119.070 0.123 0.000 2.321 217 H HA -0.072 4.522 4.556 0.063 0.000 0.300 217 H C 1.905 177.320 175.328 0.145 0.000 1.087 217 H CA 2.068 58.183 56.048 0.111 0.000 1.319 217 H CB -0.160 29.644 29.762 0.069 0.000 1.379 217 H HN 0.159 nan 8.280 nan 0.000 0.501 218 L N -0.692 120.593 121.223 0.103 0.000 2.046 218 L HA -0.192 4.185 4.340 0.061 0.000 0.208 218 L C 2.333 179.351 176.870 0.247 0.000 1.077 218 L CA 1.525 56.446 54.840 0.136 0.000 0.747 218 L CB -0.667 41.535 42.059 0.238 0.000 0.896 218 L HN 0.361 nan 8.230 nan 0.000 0.432 219 Y N 1.355 121.713 120.300 0.097 0.000 2.128 219 Y HA -0.329 4.252 4.550 0.053 0.000 0.284 219 Y C 2.265 178.263 175.900 0.164 0.000 1.154 219 Y CA 1.909 60.057 58.100 0.080 0.000 1.149 219 Y CB -0.311 38.165 38.460 0.027 0.000 0.976 219 Y HN 0.241 nan 8.280 nan 0.000 0.505 220 D N -0.547 119.864 120.400 0.017 0.000 2.123 220 D HA -0.169 4.508 4.640 0.061 0.000 0.196 220 D C 2.337 178.598 176.300 -0.066 0.000 0.992 220 D CA 1.804 55.764 54.000 -0.066 0.000 0.833 220 D CB -0.364 40.445 40.800 0.014 0.000 0.954 220 D HN 0.399 nan 8.370 nan 0.000 0.455 221 S N -0.189 115.489 115.700 -0.038 0.000 2.368 221 S HA -0.159 4.348 4.470 0.061 0.000 0.224 221 S C 1.862 176.571 174.600 0.182 0.000 1.029 221 S CA 0.503 58.718 58.200 0.025 0.000 0.988 221 S CB -0.521 62.667 63.200 -0.019 0.000 0.838 221 S HN 0.345 nan 8.310 nan 0.000 0.462 222 Y N 2.640 123.041 120.300 0.168 0.000 2.081 222 Y HA -0.223 4.357 4.550 0.049 0.000 0.280 222 Y C 2.017 177.914 175.900 -0.005 0.000 1.163 222 Y CA 1.399 59.535 58.100 0.060 0.000 1.135 222 Y CB -0.451 37.992 38.460 -0.029 0.000 0.970 222 Y HN 0.075 nan 8.280 nan 0.000 0.498 223 I N 1.038 121.600 120.570 -0.014 0.000 2.185 223 I HA -0.357 3.850 4.170 0.061 0.000 0.246 223 I C 2.290 178.326 176.117 -0.135 0.000 1.088 223 I CA 1.681 62.904 61.300 -0.129 0.000 1.347 223 I CB -1.252 36.616 38.000 -0.221 0.000 1.041 223 I HN 0.350 nan 8.210 nan 0.000 0.415 224 K N 0.008 120.329 120.400 -0.131 0.000 2.097 224 K HA -0.082 4.275 4.320 0.061 0.000 0.205 224 K C 2.206 178.662 176.600 -0.240 0.000 1.050 224 K CA 1.510 57.711 56.287 -0.143 0.000 0.938 224 K CB -0.054 32.380 32.500 -0.109 0.000 0.718 224 K HN 0.233 nan 8.250 nan 0.000 0.442 225 S N 0.122 115.586 115.700 -0.393 0.000 2.414 225 S HA 0.026 4.533 4.470 0.061 0.000 0.227 225 S C 0.204 174.243 174.600 -0.936 0.000 1.022 225 S CA 0.681 58.437 58.200 -0.741 0.000 0.958 225 S CB 0.091 62.661 63.200 -1.050 0.000 0.797 225 S HN 0.107 nan 8.310 nan 0.000 0.493 226 F N 1.615 121.377 119.950 -0.313 0.000 2.564 226 F HA 0.379 4.953 4.527 0.079 0.000 0.368 226 F C -1.849 173.809 175.800 -0.236 0.000 1.127 226 F CA -2.430 55.373 58.000 -0.328 0.000 1.170 226 F CB 1.122 39.790 39.000 -0.552 0.000 1.397 226 F HN -0.063 nan 8.300 nan 0.000 0.493 227 P HA -0.142 nan 4.420 nan 0.000 0.218 227 P C 0.493 177.803 177.300 0.016 0.000 1.149 227 P CA 0.876 63.966 63.100 -0.016 0.000 0.817 227 P CB 0.755 32.440 31.700 -0.024 0.000 0.785 228 L N 2.050 123.292 121.223 0.032 0.000 2.302 228 L HA 0.283 4.659 4.340 0.061 0.000 0.285 228 L C 0.296 177.192 176.870 0.042 0.000 1.090 228 L CA -0.526 54.340 54.840 0.043 0.000 0.866 228 L CB -0.076 42.012 42.059 0.048 0.000 1.244 228 L HN -0.082 nan 8.230 nan 0.000 0.435 229 T N 0.291 114.883 114.554 0.063 0.000 2.847 229 T HA 0.237 4.624 4.350 0.061 0.000 0.279 229 T C 1.102 175.870 174.700 0.114 0.000 0.984 229 T CA -0.344 61.817 62.100 0.101 0.000 0.988 229 T CB 1.041 69.997 68.868 0.148 0.000 1.040 229 T HN 0.641 nan 8.240 nan 0.000 0.528 230 K N 0.458 120.949 120.400 0.152 0.000 2.063 230 K HA -0.150 4.207 4.320 0.061 0.000 0.208 230 K C 2.419 179.089 176.600 0.116 0.000 1.048 230 K CA 1.465 57.833 56.287 0.134 0.000 0.928 230 K CB -0.905 31.685 32.500 0.150 0.000 0.713 230 K HN 0.733 nan 8.250 nan 0.000 0.442 231 A N 1.470 124.366 122.820 0.126 0.000 1.883 231 A HA -0.210 4.147 4.320 0.061 0.000 0.217 231 A C 1.940 179.575 177.584 0.085 0.000 1.186 231 A CA 1.906 54.005 52.037 0.103 0.000 0.624 231 A CB -0.414 18.656 19.000 0.118 0.000 0.822 231 A HN 0.351 nan 8.150 nan 0.000 0.444 232 K N -0.492 119.961 120.400 0.087 0.000 2.057 232 K HA -0.032 4.325 4.320 0.061 0.000 0.207 232 K C 2.304 178.947 176.600 0.072 0.000 1.049 232 K CA 1.132 57.462 56.287 0.072 0.000 0.931 232 K CB -0.301 32.241 32.500 0.069 0.000 0.714 232 K HN 0.443 nan 8.250 nan 0.000 0.440 233 A N 1.426 124.296 122.820 0.082 0.000 1.929 233 A HA -0.106 4.251 4.320 0.061 0.000 0.216 233 A C 1.987 179.622 177.584 0.086 0.000 1.176 233 A CA 1.066 53.157 52.037 0.090 0.000 0.628 233 A CB -0.177 18.883 19.000 0.099 0.000 0.816 233 A HN 0.074 nan 8.150 nan 0.000 0.444 234 R N 0.110 120.658 120.500 0.080 0.000 2.092 234 R HA 0.033 4.410 4.340 0.061 0.000 0.231 234 R C 2.335 178.664 176.300 0.048 0.000 1.119 234 R CA 1.316 57.456 56.100 0.068 0.000 0.970 234 R CB -1.601 28.736 30.300 0.063 0.000 0.864 234 R HN 0.502 nan 8.270 nan 0.000 0.440 235 A N 1.117 123.965 122.820 0.047 0.000 1.892 235 A HA -0.155 4.202 4.320 0.061 0.000 0.218 235 A C 2.311 179.910 177.584 0.024 0.000 1.188 235 A CA 1.579 53.636 52.037 0.033 0.000 0.631 235 A CB -0.580 18.442 19.000 0.036 0.000 0.822 235 A HN 0.233 nan 8.150 nan 0.000 0.447 236 I N -0.498 120.093 120.570 0.035 0.000 2.286 236 I HA -0.215 3.991 4.170 0.061 0.000 0.245 236 I C 2.256 178.368 176.117 -0.007 0.000 1.104 236 I CA 0.919 62.234 61.300 0.025 0.000 1.397 236 I CB -0.332 37.700 38.000 0.053 0.000 1.072 236 I HN 0.263 nan 8.210 nan 0.000 0.417 237 L N 0.140 121.371 121.223 0.014 0.000 2.127 237 L HA -0.206 4.170 4.340 0.061 0.000 0.211 237 L C 2.238 179.076 176.870 -0.053 0.000 1.089 237 L CA 1.336 56.162 54.840 -0.022 0.000 0.757 237 L CB -1.059 41.037 42.059 0.061 0.000 0.899 237 L HN 0.371 nan 8.230 nan 0.000 0.434 238 T N -1.416 113.124 114.554 -0.023 0.000 3.397 238 T HA 0.389 4.776 4.350 0.061 0.000 0.197 238 T C 0.812 175.489 174.700 -0.039 0.000 0.837 238 T CA 0.471 62.554 62.100 -0.028 0.000 2.001 238 T CB -0.108 68.756 68.868 -0.007 0.000 1.845 238 T HN 0.300 nan 8.240 nan 0.000 0.444 239 G N 1.145 109.933 108.800 -0.020 0.000 2.681 239 G HA2 0.296 4.293 3.960 0.061 0.000 0.210 239 G HA3 0.296 4.293 3.960 0.061 0.000 0.210 239 G C -1.135 173.761 174.900 -0.006 0.000 3.399 239 G CA -0.928 44.162 45.100 -0.017 0.000 0.649 239 G HN 0.285 nan 8.290 nan 0.000 0.428 240 K N 2.248 122.650 120.400 0.003 0.000 2.234 240 K HA 0.616 4.972 4.320 0.061 0.000 0.277 240 K C 1.099 177.704 176.600 0.008 0.000 1.038 240 K CA 0.441 56.732 56.287 0.007 0.000 0.888 240 K CB 0.979 33.487 32.500 0.014 0.000 1.091 240 K HN 1.362 nan 8.250 nan 0.000 0.467 241 T N -0.341 114.217 114.554 0.006 0.000 3.501 241 T HA -0.205 4.182 4.350 0.061 0.000 0.411 241 T C -0.022 174.682 174.700 0.005 0.000 0.766 241 T CA 0.680 62.783 62.100 0.007 0.000 2.129 241 T CB -2.171 66.704 68.868 0.011 0.000 1.711 241 T HN 0.604 nan 8.240 nan 0.000 0.712 242 T N 2.122 116.676 114.554 0.000 0.000 2.840 242 T HA 0.368 4.755 4.350 0.061 0.000 0.276 242 T C 1.073 175.773 174.700 -0.001 0.000 0.912 242 T CA 0.362 62.460 62.100 -0.004 0.000 1.116 242 T CB -0.050 68.811 68.868 -0.012 0.000 0.895 242 T HN 0.818 nan 8.240 nan 0.000 0.570 243 D N 3.657 124.060 120.400 0.005 0.000 2.331 243 D HA 0.032 4.709 4.640 0.061 0.000 0.300 243 D C 0.634 176.943 176.300 0.016 0.000 1.090 243 D CA 0.071 54.076 54.000 0.010 0.000 0.905 243 D CB 0.120 40.928 40.800 0.013 0.000 1.600 243 D HN 0.633 nan 8.370 nan 0.000 0.511 244 K N 0.797 121.209 120.400 0.020 0.000 3.123 244 K HA 0.437 4.794 4.320 0.061 0.000 0.209 244 K C -0.382 176.241 176.600 0.039 0.000 1.132 244 K CA -0.494 55.812 56.287 0.031 0.000 0.992 244 K CB 0.937 33.458 32.500 0.035 0.000 0.773 244 K HN -0.214 nan 8.250 nan 0.000 0.458 245 S N 4.175 119.892 115.700 0.029 0.000 2.593 245 S HA 0.019 4.526 4.470 0.061 0.000 0.300 245 S C -1.589 173.049 174.600 0.062 0.000 1.267 245 S CA -0.594 57.621 58.200 0.025 0.000 1.065 245 S CB -0.147 63.051 63.200 -0.002 0.000 0.807 245 S HN 0.391 nan 8.310 nan 0.000 0.499 246 P HA 0.090 nan 4.420 nan 0.000 0.269 246 P C -0.319 177.090 177.300 0.181 0.000 1.209 246 P CA -0.424 62.765 63.100 0.149 0.000 0.776 246 P CB 0.296 32.102 31.700 0.177 0.000 0.876 247 F N 3.365 123.368 119.950 0.088 0.000 2.543 247 F HA 0.164 4.727 4.527 0.060 0.000 0.375 247 F C 0.292 176.178 175.800 0.144 0.000 1.075 247 F CA -0.270 57.782 58.000 0.087 0.000 1.225 247 F CB 0.544 39.579 39.000 0.059 0.000 1.099 247 F HN 0.126 nan 8.300 nan 0.000 0.561 248 V N 8.657 128.388 119.914 -0.306 0.000 2.498 248 V HA 0.425 4.582 4.120 0.061 0.000 0.279 248 V C -0.367 175.651 176.094 -0.127 0.000 1.048 248 V CA -0.509 61.769 62.300 -0.037 0.000 0.967 248 V CB 0.782 32.687 31.823 0.137 0.000 0.988 248 V HN 0.697 nan 8.190 nan 0.000 0.473 249 I N 8.196 128.843 120.570 0.128 0.000 2.359 249 I HA 0.387 4.594 4.170 0.061 0.000 0.284 249 I C -0.030 176.075 176.117 -0.020 0.000 1.018 249 I CA -0.425 60.887 61.300 0.021 0.000 1.173 249 I CB 1.096 39.172 38.000 0.127 0.000 1.326 249 I HN 0.921 nan 8.210 nan 0.000 0.462 250 Y N 3.777 123.949 120.300 -0.213 0.000 2.499 250 Y HA 0.413 4.999 4.550 0.060 0.000 0.253 250 Y C -0.036 175.677 175.900 -0.312 0.000 1.105 250 Y CA -0.645 57.365 58.100 -0.150 0.000 1.240 250 Y CB 0.431 38.852 38.460 -0.066 0.000 1.289 250 Y HN 0.484 nan 8.280 nan 0.000 0.534 251 D N -1.031 118.769 120.400 -0.999 0.000 2.692 251 D HA 0.079 4.756 4.640 0.061 0.000 0.303 251 D C 0.275 175.952 176.300 -1.039 0.000 1.278 251 D CA -0.556 52.937 54.000 -0.844 0.000 0.852 251 D CB 1.124 41.690 40.800 -0.391 0.000 1.375 251 D HN 0.044 nan 8.370 nan 0.000 0.453 252 M N 1.001 120.337 119.600 -0.440 0.000 2.159 252 M HA -0.013 4.504 4.480 0.061 0.000 0.263 252 M C 1.394 177.575 176.300 -0.197 0.000 1.063 252 M CA 1.862 57.053 55.300 -0.180 0.000 1.110 252 M CB -0.961 31.659 32.600 0.033 0.000 1.374 252 M HN 0.478 nan 8.290 nan 0.000 0.411 253 N N -1.018 117.548 118.700 -0.223 0.000 2.106 253 N HA -0.137 4.639 4.740 0.061 0.000 0.188 253 N C 1.599 176.996 175.510 -0.187 0.000 1.029 253 N CA 1.668 54.619 53.050 -0.166 0.000 0.848 253 N CB -0.269 38.141 38.487 -0.130 0.000 1.007 253 N HN 0.418 nan 8.380 nan 0.000 0.423 254 S N 1.279 116.768 115.700 -0.352 0.000 2.382 254 S HA -0.138 4.368 4.470 0.061 0.000 0.228 254 S C 1.970 176.570 174.600 -0.001 0.000 1.027 254 S CA 0.692 58.763 58.200 -0.215 0.000 0.991 254 S CB -0.644 62.181 63.200 -0.626 0.000 0.823 254 S HN 0.264 nan 8.310 nan 0.000 0.469 255 L N 1.080 122.189 121.223 -0.190 0.000 2.042 255 L HA -0.053 4.324 4.340 0.061 0.000 0.210 255 L C 2.450 179.284 176.870 -0.059 0.000 1.076 255 L CA 1.885 56.672 54.840 -0.088 0.000 0.749 255 L CB -0.587 41.410 42.059 -0.103 0.000 0.893 255 L HN 0.262 nan 8.230 nan 0.000 0.432 256 M N -1.762 117.797 119.600 -0.069 0.000 2.123 256 M HA -0.159 4.358 4.480 0.061 0.000 0.263 256 M C 2.310 178.563 176.300 -0.079 0.000 1.069 256 M CA 1.408 56.672 55.300 -0.059 0.000 1.133 256 M CB -0.873 31.701 32.600 -0.042 0.000 1.356 256 M HN 0.390 nan 8.290 nan 0.000 0.415 257 M N 0.527 120.091 119.600 -0.059 0.000 2.144 257 M HA -0.147 4.369 4.480 0.061 0.000 0.260 257 M C 1.861 177.983 176.300 -0.297 0.000 1.067 257 M CA 1.879 57.141 55.300 -0.063 0.000 1.095 257 M CB -1.055 31.609 32.600 0.107 0.000 1.365 257 M HN 0.356 nan 8.290 nan 0.000 0.406 258 G N -1.350 107.178 108.800 -0.453 0.000 2.777 258 G HA2 -0.078 3.919 3.960 0.061 0.000 0.211 258 G HA3 -0.078 3.919 3.960 0.061 0.000 0.211 258 G C 1.386 176.036 174.900 -0.417 0.000 1.149 258 G CA -0.035 44.503 45.100 -0.936 0.000 0.785 258 G HN 0.355 nan 8.290 nan 0.000 0.536 259 E N 1.543 121.611 120.200 -0.220 0.000 2.008 259 E HA -0.056 4.331 4.350 0.061 0.000 0.191 259 E C 0.633 177.167 176.600 -0.110 0.000 0.986 259 E CA 0.815 57.138 56.400 -0.128 0.000 0.807 259 E CB -0.303 29.352 29.700 -0.076 0.000 0.766 259 E HN 0.282 nan 8.360 nan 0.000 0.450 260 D N 0.429 120.779 120.400 -0.084 0.000 2.856 260 D HA 0.034 4.711 4.640 0.061 0.000 0.242 260 D C 1.036 177.320 176.300 -0.026 0.000 1.226 260 D CA 0.215 54.205 54.000 -0.016 0.000 0.855 260 D CB 0.258 41.078 40.800 0.032 0.000 1.065 260 D HN 0.015 nan 8.370 nan 0.000 0.462 261 K N 0.146 120.467 120.400 -0.131 0.000 2.344 261 K HA 0.107 4.464 4.320 0.061 0.000 0.200 261 K C 1.525 178.088 176.600 -0.061 0.000 1.132 261 K CA 0.069 56.266 56.287 -0.150 0.000 0.935 261 K CB 0.316 32.578 32.500 -0.395 0.000 1.089 261 K HN 0.218 nan 8.250 nan 0.000 0.496 262 I N -0.905 119.609 120.570 -0.093 0.000 3.680 262 I HA 0.121 4.328 4.170 0.061 0.000 0.306 262 I C 1.091 177.201 176.117 -0.011 0.000 1.260 262 I CA 0.713 61.989 61.300 -0.039 0.000 1.201 262 I CB 0.387 38.357 38.000 -0.050 0.000 1.009 262 I HN -0.036 nan 8.210 nan 0.000 0.467 263 K N -0.231 120.171 120.400 0.003 0.000 2.481 263 K HA 0.181 4.538 4.320 0.061 0.000 0.210 263 K C 0.773 177.374 176.600 0.001 0.000 1.161 263 K CA -0.018 56.268 56.287 -0.002 0.000 1.023 263 K CB 0.176 32.671 32.500 -0.008 0.000 0.971 263 K HN 0.368 nan 8.250 nan 0.000 0.577 264 F N 2.300 122.191 119.950 -0.098 0.000 2.769 264 F HA 0.028 4.592 4.527 0.061 0.000 0.304 264 F C 1.519 177.250 175.800 -0.115 0.000 1.158 264 F CA 0.775 58.716 58.000 -0.098 0.000 1.398 264 F CB 0.368 39.319 39.000 -0.081 0.000 1.094 264 F HN 0.052 nan 8.300 nan 0.000 0.553 265 K N -2.389 117.994 120.400 -0.028 0.000 2.401 265 K HA 0.296 4.653 4.320 0.061 0.000 0.230 265 K C 0.456 176.843 176.600 -0.354 0.000 1.183 265 K CA 0.020 56.233 56.287 -0.124 0.000 0.798 265 K CB 0.462 32.971 32.500 0.015 0.000 1.455 265 K HN 0.026 nan 8.250 nan 0.000 0.430 266 H N -0.459 118.597 119.070 -0.022 0.000 4.390 266 H HA 0.401 4.994 4.556 0.061 0.000 0.428 266 H C -1.058 174.251 175.328 -0.031 0.000 1.183 266 H CA -0.185 55.844 56.048 -0.031 0.000 0.730 266 H CB 1.260 31.009 29.762 -0.022 0.000 1.092 266 H HN 0.220 nan 8.280 nan 0.000 0.790 267 I N -0.224 120.438 120.570 0.154 0.000 2.594 267 I HA 0.273 4.480 4.170 0.061 0.000 0.272 267 I C -0.779 175.351 176.117 0.021 0.000 1.225 267 I CA -0.249 61.082 61.300 0.051 0.000 1.084 267 I CB 1.241 39.262 38.000 0.035 0.000 1.324 267 I HN 0.309 nan 8.210 nan 0.000 0.481 268 T N 3.437 117.994 114.554 0.006 0.000 3.448 268 T HA 0.424 4.811 4.350 0.061 0.000 0.271 268 T C -1.874 172.801 174.700 -0.041 0.000 1.002 268 T CA -0.542 61.559 62.100 0.002 0.000 0.995 268 T CB -0.211 68.668 68.868 0.018 0.000 1.153 268 T HN 0.501 nan 8.240 nan 0.000 0.510 269 P HA 0.500 nan 4.420 nan 0.000 0.281 269 P C 0.849 177.859 177.300 -0.484 0.000 1.281 269 P CA -0.747 62.231 63.100 -0.203 0.000 0.811 269 P CB 1.186 32.797 31.700 -0.148 0.000 1.154 270 L N -1.670 119.145 121.223 -0.679 0.000 2.056 270 L HA 0.031 4.408 4.340 0.061 0.000 0.207 270 L C 1.481 178.091 176.870 -0.433 0.000 1.078 270 L CA 1.619 55.863 54.840 -0.993 0.000 0.749 270 L CB -0.713 40.970 42.059 -0.627 0.000 0.901 270 L HN 0.518 nan 8.230 nan 0.000 0.433 271 Q N -1.869 117.782 119.800 -0.247 0.000 3.059 271 Q HA 0.094 4.471 4.340 0.061 0.000 0.297 271 Q C -1.529 174.418 176.000 -0.089 0.000 0.904 271 Q CA -0.595 55.130 55.803 -0.131 0.000 0.825 271 Q CB 0.737 29.424 28.738 -0.085 0.000 1.739 271 Q HN -0.018 nan 8.270 nan 0.000 0.526 272 E N 1.148 121.312 120.200 -0.060 0.000 2.250 272 E HA 0.130 4.517 4.350 0.061 0.000 0.265 272 E C -0.794 175.787 176.600 -0.033 0.000 1.033 272 E CA -0.625 55.749 56.400 -0.044 0.000 0.888 272 E CB 1.057 30.736 29.700 -0.034 0.000 1.151 272 E HN 0.563 nan 8.360 nan 0.000 0.412 273 Q N 0.656 120.440 119.800 -0.027 0.000 2.751 273 Q HA -0.127 4.250 4.340 0.061 0.000 0.338 273 Q C -0.102 175.888 176.000 -0.016 0.000 1.085 273 Q CA 0.800 56.592 55.803 -0.019 0.000 1.123 273 Q CB -0.012 28.717 28.738 -0.015 0.000 0.975 273 Q HN 0.403 nan 8.270 nan 0.000 0.399 274 S N 2.407 118.098 115.700 -0.015 0.000 2.849 274 S HA 0.243 4.749 4.470 0.061 0.000 0.226 274 S C -1.236 173.357 174.600 -0.010 0.000 0.809 274 S CA -0.291 57.901 58.200 -0.012 0.000 1.324 274 S CB 0.253 63.446 63.200 -0.013 0.000 1.275 274 S HN 0.694 nan 8.310 nan 0.000 0.585 275 K N 1.069 121.461 120.400 -0.012 0.000 3.073 275 K HA 0.266 4.623 4.320 0.061 0.000 0.300 275 K C -1.714 174.875 176.600 -0.020 0.000 1.082 275 K CA -0.560 55.718 56.287 -0.015 0.000 0.803 275 K CB 0.451 32.940 32.500 -0.018 0.000 1.488 275 K HN 0.120 nan 8.250 nan 0.000 0.372 276 E N 0.697 120.880 120.200 -0.027 0.000 2.384 276 E HA 0.085 4.471 4.350 0.061 0.000 0.266 276 E C 0.487 177.049 176.600 -0.063 0.000 1.012 276 E CA 0.038 56.417 56.400 -0.035 0.000 0.901 276 E CB 0.877 30.556 29.700 -0.036 0.000 0.967 276 E HN 0.365 nan 8.360 nan 0.000 0.435 277 V N 4.587 124.478 119.914 -0.039 0.000 2.407 277 V HA -0.288 3.869 4.120 0.061 0.000 0.248 277 V C 2.067 178.100 176.094 -0.102 0.000 1.055 277 V CA 2.233 64.517 62.300 -0.027 0.000 1.049 277 V CB -0.736 31.115 31.823 0.048 0.000 0.662 277 V HN 0.827 nan 8.190 nan 0.000 0.455 278 A N -0.257 122.454 122.820 -0.182 0.000 1.933 278 A HA -0.134 4.223 4.320 0.061 0.000 0.218 278 A C 2.183 179.318 177.584 -0.748 0.000 1.175 278 A CA 1.720 53.529 52.037 -0.381 0.000 0.628 278 A CB -0.468 18.353 19.000 -0.298 0.000 0.814 278 A HN 0.520 nan 8.150 nan 0.000 0.444 279 I N -1.122 119.074 120.570 -0.623 0.000 2.406 279 I HA -0.196 4.011 4.170 0.061 0.000 0.249 279 I C 2.702 178.712 176.117 -0.178 0.000 1.122 279 I CA 0.877 61.878 61.300 -0.498 0.000 1.431 279 I CB -0.306 37.535 38.000 -0.265 0.000 1.087 279 I HN 0.312 nan 8.210 nan 0.000 0.424 280 R N 0.861 121.287 120.500 -0.122 0.000 2.066 280 R HA -0.106 4.271 4.340 0.061 0.000 0.232 280 R C 2.315 178.596 176.300 -0.032 0.000 1.131 280 R CA 1.343 57.413 56.100 -0.050 0.000 0.955 280 R CB -0.414 29.863 30.300 -0.039 0.000 0.851 280 R HN 0.287 nan 8.270 nan 0.000 0.432 281 I N 0.206 120.748 120.570 -0.047 0.000 2.163 281 I HA -0.316 3.891 4.170 0.061 0.000 0.243 281 I C 2.277 178.389 176.117 -0.009 0.000 1.085 281 I CA 1.493 62.781 61.300 -0.020 0.000 1.347 281 I CB -0.286 37.701 38.000 -0.022 0.000 1.044 281 I HN 0.083 nan 8.210 nan 0.000 0.408 282 F N 1.477 121.323 119.950 -0.174 0.000 2.134 282 F HA -0.245 4.320 4.527 0.063 0.000 0.299 282 F C 2.631 178.408 175.800 -0.039 0.000 1.097 282 F CA 1.626 59.555 58.000 -0.119 0.000 1.264 282 F CB -0.204 38.709 39.000 -0.145 0.000 1.001 282 F HN 0.050 nan 8.300 nan 0.000 0.479 283 Q N -0.233 119.679 119.800 0.187 0.000 2.167 283 Q HA -0.102 4.275 4.340 0.061 0.000 0.202 283 Q C 2.479 178.535 176.000 0.094 0.000 0.970 283 Q CA 1.132 57.028 55.803 0.156 0.000 0.855 283 Q CB -0.678 28.151 28.738 0.152 0.000 0.911 283 Q HN 0.590 nan 8.270 nan 0.000 0.438 284 G N 0.301 109.114 108.800 0.021 0.000 2.422 284 G HA2 -0.228 3.769 3.960 0.061 0.000 0.218 284 G HA3 -0.228 3.769 3.960 0.061 0.000 0.218 284 G C 1.417 176.327 174.900 0.017 0.000 1.140 284 G CA 0.784 45.888 45.100 0.006 0.000 0.775 284 G HN 0.356 nan 8.290 nan 0.000 0.545 285 C N 0.115 119.360 119.300 -0.091 0.000 2.457 285 C HA 0.005 4.502 4.460 0.061 0.000 0.278 285 C C 2.910 177.796 174.990 -0.173 0.000 1.309 285 C CA 0.728 59.652 59.018 -0.157 0.000 1.735 285 C CB -0.768 26.799 27.740 -0.287 0.000 1.992 285 C HN 0.512 nan 8.230 nan 0.000 0.493 286 Q N -0.358 119.324 119.800 -0.197 0.000 2.084 286 Q HA -0.203 4.174 4.340 0.061 0.000 0.202 286 Q C 2.021 177.891 176.000 -0.217 0.000 0.978 286 Q CA 1.650 57.367 55.803 -0.143 0.000 0.844 286 Q CB -0.377 28.388 28.738 0.046 0.000 0.898 286 Q HN 0.774 nan 8.270 nan 0.000 0.426 287 F N 1.665 121.455 119.950 -0.267 0.000 2.069 287 F HA -0.261 4.302 4.527 0.059 0.000 0.298 287 F C 2.547 178.187 175.800 -0.266 0.000 1.113 287 F CA 1.781 59.569 58.000 -0.352 0.000 1.214 287 F CB -0.028 38.954 39.000 -0.029 0.000 0.978 287 F HN -0.102 nan 8.300 nan 0.000 0.474 288 R N 0.782 121.347 120.500 0.109 0.000 2.127 288 R HA -0.160 4.217 4.340 0.061 0.000 0.238 288 R C 2.372 178.600 176.300 -0.121 0.000 1.134 288 R CA 1.932 58.046 56.100 0.023 0.000 0.975 288 R CB -1.034 29.292 30.300 0.043 0.000 0.865 288 R HN 0.436 nan 8.270 nan 0.000 0.447 289 S N -1.109 114.490 115.700 -0.169 0.000 2.414 289 S HA -0.014 4.493 4.470 0.061 0.000 0.227 289 S C 1.952 176.416 174.600 -0.227 0.000 1.022 289 S CA 0.848 58.933 58.200 -0.193 0.000 0.958 289 S CB -0.304 62.774 63.200 -0.203 0.000 0.797 289 S HN 0.110 nan 8.310 nan 0.000 0.493 290 V N 2.196 121.916 119.914 -0.322 0.000 2.332 290 V HA -0.176 3.981 4.120 0.061 0.000 0.248 290 V C 2.751 178.663 176.094 -0.305 0.000 1.055 290 V CA 2.307 64.402 62.300 -0.342 0.000 1.038 290 V CB -0.881 30.651 31.823 -0.485 0.000 0.651 290 V HN 0.575 nan 8.190 nan 0.000 0.450 291 E N 0.124 120.114 120.200 -0.349 0.000 2.058 291 E HA -0.244 4.143 4.350 0.061 0.000 0.194 291 E C 2.294 178.806 176.600 -0.148 0.000 0.997 291 E CA 1.446 57.701 56.400 -0.242 0.000 0.801 291 E CB -0.341 29.240 29.700 -0.200 0.000 0.746 291 E HN 0.611 nan 8.360 nan 0.000 0.450 292 A N 0.711 123.457 122.820 -0.123 0.000 2.015 292 A HA -0.106 4.250 4.320 0.061 0.000 0.219 292 A C 2.402 179.953 177.584 -0.055 0.000 1.163 292 A CA 0.848 52.849 52.037 -0.059 0.000 0.646 292 A CB -0.333 18.628 19.000 -0.065 0.000 0.806 292 A HN 0.113 nan 8.150 nan 0.000 0.448 293 V N -0.093 119.760 119.914 -0.103 0.000 2.515 293 V HA -0.224 3.932 4.120 0.061 0.000 0.250 293 V C 2.685 178.730 176.094 -0.082 0.000 1.058 293 V CA 1.863 64.108 62.300 -0.092 0.000 1.064 293 V CB -0.619 31.135 31.823 -0.116 0.000 0.675 293 V HN 0.517 nan 8.190 nan 0.000 0.461 294 Q N 0.172 119.911 119.800 -0.103 0.000 2.050 294 Q HA -0.206 4.170 4.340 0.061 0.000 0.202 294 Q C 2.220 178.149 176.000 -0.118 0.000 0.980 294 Q CA 1.719 57.459 55.803 -0.104 0.000 0.840 294 Q CB -0.338 28.330 28.738 -0.116 0.000 0.898 294 Q HN 0.746 nan 8.270 nan 0.000 0.424 295 E N 0.280 120.400 120.200 -0.132 0.000 2.077 295 E HA -0.144 4.243 4.350 0.061 0.000 0.193 295 E C 2.112 178.586 176.600 -0.210 0.000 0.989 295 E CA 0.980 57.226 56.400 -0.258 0.000 0.800 295 E CB -0.217 29.295 29.700 -0.314 0.000 0.746 295 E HN 0.282 nan 8.360 nan 0.000 0.452 296 I N 1.097 121.685 120.570 0.030 0.000 2.226 296 I HA -0.260 3.946 4.170 0.061 0.000 0.245 296 I C 2.366 178.503 176.117 0.033 0.000 1.100 296 I CA 1.221 62.610 61.300 0.148 0.000 1.374 296 I CB -0.422 37.644 38.000 0.110 0.000 1.057 296 I HN 0.082 nan 8.210 nan 0.000 0.413 297 T N -0.263 114.270 114.554 -0.035 0.000 2.699 297 T HA -0.247 4.140 4.350 0.061 0.000 0.268 297 T C 1.836 176.487 174.700 -0.082 0.000 1.036 297 T CA 1.712 63.777 62.100 -0.058 0.000 1.147 297 T CB -0.215 68.627 68.868 -0.044 0.000 0.862 297 T HN 0.269 nan 8.240 nan 0.000 0.446 298 E N -0.041 120.103 120.200 -0.093 0.000 2.072 298 E HA -0.035 4.352 4.350 0.061 0.000 0.190 298 E C 1.771 178.310 176.600 -0.103 0.000 0.982 298 E CA 0.590 56.928 56.400 -0.104 0.000 0.803 298 E CB -0.385 29.234 29.700 -0.134 0.000 0.755 298 E HN 0.612 nan 8.360 nan 0.000 0.453 299 Y N 0.620 120.787 120.300 -0.222 0.000 2.165 299 Y HA -0.237 4.355 4.550 0.071 0.000 0.286 299 Y C 1.996 177.808 175.900 -0.146 0.000 1.155 299 Y CA 1.875 59.880 58.100 -0.158 0.000 1.164 299 Y CB -0.780 37.654 38.460 -0.044 0.000 0.978 299 Y HN 0.075 nan 8.280 nan 0.000 0.513 300 A N 0.810 123.418 122.820 -0.354 0.000 1.917 300 A HA -0.258 4.098 4.320 0.061 0.000 0.219 300 A C 2.239 179.448 177.584 -0.625 0.000 1.182 300 A CA 2.150 53.760 52.037 -0.712 0.000 0.633 300 A CB -0.664 17.754 19.000 -0.970 0.000 0.819 300 A HN 0.563 nan 8.150 nan 0.000 0.448 301 K N 0.272 120.501 120.400 -0.285 0.000 2.211 301 K HA -0.139 4.217 4.320 0.061 0.000 0.204 301 K C 2.132 178.711 176.600 -0.036 0.000 1.047 301 K CA 1.581 57.844 56.287 -0.039 0.000 0.935 301 K CB -0.257 32.242 32.500 -0.001 0.000 0.728 301 K HN 0.700 nan 8.250 nan 0.000 0.452 302 S N 0.522 116.142 115.700 -0.134 0.000 2.562 302 S HA 0.047 4.554 4.470 0.061 0.000 0.221 302 S C 0.857 175.469 174.600 0.021 0.000 0.975 302 S CA -0.165 58.011 58.200 -0.040 0.000 0.918 302 S CB -0.312 62.798 63.200 -0.150 0.000 0.772 302 S HN 0.100 nan 8.310 nan 0.000 0.531 303 I N 3.246 123.727 120.570 -0.148 0.000 2.452 303 I HA 0.271 4.478 4.170 0.061 0.000 0.287 303 I C -2.466 173.690 176.117 0.064 0.000 1.079 303 I CA -2.452 58.806 61.300 -0.070 0.000 1.387 303 I CB 0.650 38.555 38.000 -0.159 0.000 1.404 303 I HN -0.017 nan 8.210 nan 0.000 0.522 304 P HA 0.030 nan 4.420 nan 0.000 0.264 304 P C 0.864 178.207 177.300 0.072 0.000 1.193 304 P CA 0.721 63.845 63.100 0.040 0.000 0.763 304 P CB 0.673 32.367 31.700 -0.009 0.000 0.810 305 G N 2.496 111.335 108.800 0.065 0.000 2.268 305 G HA2 -0.383 3.614 3.960 0.061 0.000 0.240 305 G HA3 -0.383 3.614 3.960 0.061 0.000 0.240 305 G C 0.881 175.825 174.900 0.074 0.000 1.010 305 G CA 0.247 45.381 45.100 0.056 0.000 0.618 305 G HN 0.506 nan 8.290 nan 0.000 0.516 306 F N 2.150 122.093 119.950 -0.012 0.000 2.102 306 F HA 0.025 4.590 4.527 0.065 0.000 0.298 306 F C 2.644 178.436 175.800 -0.013 0.000 1.105 306 F CA 2.918 60.910 58.000 -0.013 0.000 1.239 306 F CB -0.170 38.816 39.000 -0.024 0.000 0.991 306 F HN 0.487 nan 8.300 nan 0.000 0.474 307 V N -1.196 118.807 119.914 0.149 0.000 3.444 307 V HA -0.036 4.121 4.120 0.061 0.000 0.271 307 V C 0.873 176.946 176.094 -0.035 0.000 1.188 307 V CA 1.467 63.796 62.300 0.047 0.000 1.168 307 V CB -1.070 30.813 31.823 0.100 0.000 0.810 307 V HN 0.392 nan 8.190 nan 0.000 0.500 308 N N 0.203 118.871 118.700 -0.054 0.000 2.205 308 N HA 0.344 5.121 4.740 0.061 0.000 0.201 308 N C 0.405 175.862 175.510 -0.088 0.000 1.128 308 N CA 0.011 53.029 53.050 -0.053 0.000 0.867 308 N CB 0.628 39.098 38.487 -0.027 0.000 0.996 308 N HN 0.456 nan 8.380 nan 0.000 0.503 309 L N 1.095 122.223 121.223 -0.158 0.000 2.452 309 L HA 0.094 4.471 4.340 0.061 0.000 0.267 309 L C 0.646 177.420 176.870 -0.161 0.000 1.188 309 L CA -0.546 54.187 54.840 -0.179 0.000 0.821 309 L CB 0.334 42.215 42.059 -0.296 0.000 1.102 309 L HN 0.001 nan 8.230 nan 0.000 0.470 310 D N 0.905 121.234 120.400 -0.118 0.000 2.730 310 D HA -0.125 4.552 4.640 0.061 0.000 0.225 310 D C 1.139 177.368 176.300 -0.118 0.000 1.107 310 D CA 0.407 54.351 54.000 -0.094 0.000 0.837 310 D CB 0.730 41.488 40.800 -0.070 0.000 1.171 310 D HN 0.341 nan 8.370 nan 0.000 0.498 311 L N 3.647 124.817 121.223 -0.088 0.000 2.042 311 L HA -0.200 4.177 4.340 0.061 0.000 0.210 311 L C 1.957 178.786 176.870 -0.068 0.000 1.076 311 L CA 1.061 55.853 54.840 -0.080 0.000 0.749 311 L CB -0.512 41.518 42.059 -0.048 0.000 0.893 311 L HN 0.592 nan 8.230 nan 0.000 0.432 312 N N 0.011 118.680 118.700 -0.050 0.000 2.120 312 N HA -0.174 4.603 4.740 0.061 0.000 0.188 312 N C 1.410 176.902 175.510 -0.030 0.000 1.024 312 N CA 1.346 54.378 53.050 -0.030 0.000 0.852 312 N CB -0.212 38.263 38.487 -0.019 0.000 1.003 312 N HN 0.326 nan 8.380 nan 0.000 0.424 313 D N 1.243 121.611 120.400 -0.055 0.000 2.144 313 D HA -0.098 4.579 4.640 0.061 0.000 0.200 313 D C 1.990 178.239 176.300 -0.086 0.000 0.978 313 D CA 0.723 54.691 54.000 -0.054 0.000 0.833 313 D CB -0.201 40.556 40.800 -0.072 0.000 0.961 313 D HN 0.353 nan 8.370 nan 0.000 0.470 314 Q N 0.191 119.875 119.800 -0.194 0.000 2.045 314 Q HA -0.144 4.233 4.340 0.061 0.000 0.206 314 Q C 2.353 178.370 176.000 0.029 0.000 0.991 314 Q CA 1.225 56.868 55.803 -0.265 0.000 0.851 314 Q CB -0.117 28.414 28.738 -0.346 0.000 0.911 314 Q HN 0.173 nan 8.270 nan 0.000 0.418 315 V N 0.324 120.246 119.914 0.012 0.000 2.407 315 V HA -0.247 3.910 4.120 0.061 0.000 0.248 315 V C 2.160 178.277 176.094 0.038 0.000 1.055 315 V CA 2.126 64.444 62.300 0.030 0.000 1.049 315 V CB -0.746 31.076 31.823 -0.001 0.000 0.662 315 V HN 0.439 nan 8.190 nan 0.000 0.455 316 T N 0.257 114.848 114.554 0.061 0.000 2.812 316 T HA -0.036 4.351 4.350 0.061 0.000 0.264 316 T C 1.902 176.726 174.700 0.206 0.000 1.042 316 T CA 1.202 63.386 62.100 0.140 0.000 1.140 316 T CB -0.222 68.745 68.868 0.165 0.000 0.870 316 T HN 0.277 nan 8.240 nan 0.000 0.445 317 L N 0.459 121.782 121.223 0.166 0.000 2.042 317 L HA -0.102 4.275 4.340 0.061 0.000 0.210 317 L C 2.406 179.382 176.870 0.177 0.000 1.076 317 L CA 0.903 55.864 54.840 0.202 0.000 0.749 317 L CB -0.558 41.660 42.059 0.266 0.000 0.893 317 L HN 0.244 nan 8.230 nan 0.000 0.432 318 L N 0.096 121.415 121.223 0.159 0.000 2.044 318 L HA -0.175 4.202 4.340 0.061 0.000 0.205 318 L C 2.546 179.402 176.870 -0.024 0.000 1.075 318 L CA 1.635 56.518 54.840 0.072 0.000 0.747 318 L CB -1.183 40.923 42.059 0.078 0.000 0.903 318 L HN 0.263 nan 8.230 nan 0.000 0.435 319 K N -0.868 119.486 120.400 -0.076 0.000 2.059 319 K HA -0.252 4.105 4.320 0.061 0.000 0.212 319 K C 2.102 178.479 176.600 -0.370 0.000 1.050 319 K CA 2.075 58.197 56.287 -0.275 0.000 0.927 319 K CB -0.297 31.959 32.500 -0.406 0.000 0.714 319 K HN 0.261 nan 8.250 nan 0.000 0.447 320 Y N -0.950 119.300 120.300 -0.084 0.000 2.503 320 Y HA 0.160 4.746 4.550 0.060 0.000 0.278 320 Y C 2.304 178.120 175.900 -0.141 0.000 1.111 320 Y CA 0.506 58.530 58.100 -0.126 0.000 1.270 320 Y CB 0.246 38.672 38.460 -0.057 0.000 1.063 320 Y HN 0.232 nan 8.280 nan 0.000 0.548 321 G N -1.016 107.807 108.800 0.038 0.000 2.572 321 G HA2 -0.117 3.880 3.960 0.061 0.000 0.216 321 G HA3 -0.117 3.880 3.960 0.061 0.000 0.216 321 G C 1.647 176.496 174.900 -0.084 0.000 1.133 321 G CA 0.606 45.694 45.100 -0.021 0.000 0.791 321 G HN 0.268 nan 8.290 nan 0.000 0.538 322 V N -0.097 119.763 119.914 -0.089 0.000 2.379 322 V HA -0.123 4.034 4.120 0.061 0.000 0.245 322 V C 2.399 178.389 176.094 -0.174 0.000 1.044 322 V CA 1.634 63.869 62.300 -0.108 0.000 1.036 322 V CB -0.492 31.275 31.823 -0.093 0.000 0.664 322 V HN 0.497 nan 8.190 nan 0.000 0.453 323 H N -0.356 118.493 119.070 -0.368 0.000 2.321 323 H HA -0.165 4.429 4.556 0.064 0.000 0.300 323 H C 2.383 177.198 175.328 -0.854 0.000 1.087 323 H CA 1.938 57.610 56.048 -0.626 0.000 1.319 323 H CB 0.240 29.730 29.762 -0.453 0.000 1.379 323 H HN 0.543 nan 8.280 nan 0.000 0.501 324 E N 0.304 120.278 120.200 -0.376 0.000 2.118 324 E HA -0.155 4.232 4.350 0.061 0.000 0.195 324 E C 2.182 178.579 176.600 -0.338 0.000 0.992 324 E CA 1.000 57.201 56.400 -0.331 0.000 0.804 324 E CB 0.061 29.633 29.700 -0.213 0.000 0.741 324 E HN 0.451 nan 8.360 nan 0.000 0.458 325 I N 0.501 120.890 120.570 -0.301 0.000 2.406 325 I HA -0.206 4.001 4.170 0.061 0.000 0.249 325 I C 2.159 178.110 176.117 -0.277 0.000 1.122 325 I CA 0.722 61.870 61.300 -0.253 0.000 1.431 325 I CB -0.033 37.858 38.000 -0.183 0.000 1.087 325 I HN 0.067 nan 8.210 nan 0.000 0.424 326 I N -0.166 120.183 120.570 -0.370 0.000 2.286 326 I HA -0.314 3.893 4.170 0.061 0.000 0.248 326 I C 2.210 178.198 176.117 -0.215 0.000 1.115 326 I CA 1.478 62.572 61.300 -0.344 0.000 1.392 326 I CB -0.374 37.354 38.000 -0.454 0.000 1.065 326 I HN 0.189 nan 8.210 nan 0.000 0.418 327 Y N 0.432 120.574 120.300 -0.263 0.000 2.314 327 Y HA -0.116 4.466 4.550 0.053 0.000 0.293 327 Y C 2.820 178.607 175.900 -0.188 0.000 1.129 327 Y CA 0.700 58.636 58.100 -0.273 0.000 1.201 327 Y CB -1.811 36.405 38.460 -0.407 0.000 0.999 327 Y HN 0.122 nan 8.280 nan 0.000 0.541 328 T N 0.069 114.572 114.554 -0.084 0.000 2.737 328 T HA -0.172 4.215 4.350 0.061 0.000 0.265 328 T C 1.993 176.710 174.700 0.027 0.000 1.038 328 T CA 1.612 63.683 62.100 -0.049 0.000 1.144 328 T CB -0.314 68.525 68.868 -0.049 0.000 0.866 328 T HN 0.268 nan 8.240 nan 0.000 0.434 329 M N 0.236 119.810 119.600 -0.044 0.000 2.319 329 M HA 0.074 4.591 4.480 0.061 0.000 0.265 329 M C 2.184 178.473 176.300 -0.018 0.000 1.068 329 M CA 0.750 56.012 55.300 -0.064 0.000 1.118 329 M CB -0.374 32.086 32.600 -0.234 0.000 1.395 329 M HN 0.139 nan 8.290 nan 0.000 0.435 330 L N 1.084 122.304 121.223 -0.006 0.000 2.046 330 L HA -0.099 4.278 4.340 0.061 0.000 0.208 330 L C 2.615 179.506 176.870 0.035 0.000 1.077 330 L CA 2.099 56.939 54.840 0.001 0.000 0.747 330 L CB -0.971 41.085 42.059 -0.005 0.000 0.896 330 L HN 0.230 nan 8.230 nan 0.000 0.432 331 A N -1.339 121.542 122.820 0.100 0.000 1.903 331 A HA -0.301 4.056 4.320 0.061 0.000 0.219 331 A C 2.400 180.080 177.584 0.159 0.000 1.191 331 A CA 2.349 54.480 52.037 0.157 0.000 0.638 331 A CB -1.178 17.972 19.000 0.250 0.000 0.823 331 A HN 0.547 nan 8.150 nan 0.000 0.451 332 S N -0.429 115.365 115.700 0.157 0.000 2.420 332 S HA -0.108 4.399 4.470 0.061 0.000 0.237 332 S C 1.473 176.144 174.600 0.119 0.000 1.023 332 S CA 1.530 59.813 58.200 0.138 0.000 0.991 332 S CB -0.376 62.895 63.200 0.118 0.000 0.792 332 S HN 0.540 nan 8.310 nan 0.000 0.488 333 L N -0.240 121.043 121.223 0.101 0.000 2.592 333 L HA 0.292 4.669 4.340 0.061 0.000 0.227 333 L C 0.377 177.344 176.870 0.162 0.000 1.127 333 L CA 0.127 55.036 54.840 0.115 0.000 0.884 333 L CB -0.221 41.885 42.059 0.077 0.000 1.065 333 L HN 0.240 nan 8.230 nan 0.000 0.457 334 M N 0.649 120.344 119.600 0.159 0.000 2.404 334 M HA 0.277 4.794 4.480 0.061 0.000 0.338 334 M C -0.449 176.017 176.300 0.277 0.000 1.150 334 M CA -0.529 54.910 55.300 0.231 0.000 1.016 334 M CB 1.932 34.604 32.600 0.121 0.000 1.672 334 M HN 0.056 nan 8.290 nan 0.000 0.448 335 N N 1.294 120.213 118.700 0.364 0.000 2.906 335 N HA 0.361 5.138 4.740 0.061 0.000 0.327 335 N C 0.088 175.772 175.510 0.290 0.000 1.344 335 N CA -0.940 52.279 53.050 0.282 0.000 0.823 335 N CB 0.341 38.965 38.487 0.227 0.000 1.351 335 N HN 0.588 nan 8.380 nan 0.000 0.604 336 K N -1.857 118.650 120.400 0.179 0.000 2.360 336 K HA -0.041 4.316 4.320 0.061 0.000 0.201 336 K C -0.423 176.183 176.600 0.010 0.000 1.046 336 K CA 1.377 57.731 56.287 0.112 0.000 0.945 336 K CB -0.136 32.404 32.500 0.066 0.000 0.750 336 K HN 0.413 nan 8.250 nan 0.000 0.464 337 D N 0.244 120.689 120.400 0.074 0.000 2.441 337 D HA 0.191 4.868 4.640 0.061 0.000 0.210 337 D C 0.462 176.768 176.300 0.009 0.000 1.102 337 D CA 0.485 54.502 54.000 0.029 0.000 0.840 337 D CB 1.392 42.280 40.800 0.147 0.000 0.990 337 D HN 0.408 nan 8.370 nan 0.000 0.505 338 G N -0.305 108.539 108.800 0.073 0.000 2.328 338 G HA2 0.380 4.377 3.960 0.061 0.000 0.295 338 G HA3 0.380 4.377 3.960 0.061 0.000 0.295 338 G C -2.144 172.808 174.900 0.087 0.000 1.413 338 G CA -0.478 44.481 45.100 -0.234 0.000 0.817 338 G HN 0.001 nan 8.290 nan 0.000 0.546 339 V N 0.566 120.339 119.914 -0.235 0.000 2.686 339 V HA 0.656 4.813 4.120 0.061 0.000 0.306 339 V C -0.255 175.823 176.094 -0.026 0.000 1.065 339 V CA -0.865 61.449 62.300 0.022 0.000 0.894 339 V CB 1.399 33.221 31.823 -0.001 0.000 1.004 339 V HN 0.796 nan 8.190 nan 0.000 0.424 340 L N 7.459 128.797 121.223 0.191 0.000 2.455 340 L HA 0.391 4.768 4.340 0.061 0.000 0.272 340 L C 0.182 177.121 176.870 0.116 0.000 1.174 340 L CA 0.476 55.445 54.840 0.214 0.000 0.869 340 L CB 0.407 42.597 42.059 0.219 0.000 1.130 340 L HN 0.671 nan 8.230 nan 0.000 0.474 341 I N -1.332 119.309 120.570 0.118 0.000 3.206 341 I HA 0.537 4.743 4.170 0.061 0.000 0.313 341 I C 0.354 176.524 176.117 0.089 0.000 1.103 341 I CA -1.057 60.293 61.300 0.084 0.000 0.985 341 I CB 1.833 39.877 38.000 0.073 0.000 1.240 341 I HN 0.469 nan 8.210 nan 0.000 0.464 342 S N 1.922 117.663 115.700 0.069 0.000 3.484 342 S HA -0.175 4.332 4.470 0.061 0.000 0.384 342 S C 0.380 175.020 174.600 0.068 0.000 0.932 342 S CA 1.321 59.559 58.200 0.063 0.000 1.293 342 S CB -1.599 61.632 63.200 0.052 0.000 0.919 342 S HN 0.970 nan 8.310 nan 0.000 0.540 343 E N -1.956 118.283 120.200 0.065 0.000 2.722 343 E HA -0.305 4.082 4.350 0.061 0.000 0.265 343 E C 0.888 177.531 176.600 0.071 0.000 1.081 343 E CA 0.739 57.175 56.400 0.061 0.000 0.781 343 E CB -2.170 27.561 29.700 0.052 0.000 1.372 343 E HN 1.731 nan 8.360 nan 0.000 0.423 344 G N -0.120 108.733 108.800 0.090 0.000 2.141 344 G HA2 -0.370 3.627 3.960 0.061 0.000 0.231 344 G HA3 -0.370 3.627 3.960 0.061 0.000 0.231 344 G C 0.605 175.576 174.900 0.119 0.000 0.984 344 G CA 0.546 45.711 45.100 0.109 0.000 0.660 344 G HN 0.395 nan 8.290 nan 0.000 0.525 345 Q N -0.433 119.436 119.800 0.115 0.000 2.339 345 Q HA 0.315 4.692 4.340 0.061 0.000 0.205 345 Q C 1.626 177.731 176.000 0.175 0.000 0.925 345 Q CA 0.712 56.589 55.803 0.123 0.000 0.898 345 Q CB 0.556 29.349 28.738 0.092 0.000 1.013 345 Q HN 0.581 nan 8.270 nan 0.000 0.504 346 G N 0.068 108.981 108.800 0.189 0.000 2.509 346 G HA2 0.522 4.518 3.960 0.061 0.000 0.328 346 G HA3 0.522 4.518 3.960 0.061 0.000 0.328 346 G C -1.734 173.358 174.900 0.320 0.000 1.194 346 G CA -0.464 44.792 45.100 0.260 0.000 0.967 346 G HN 0.125 nan 8.290 nan 0.000 0.488 347 F N 0.848 120.894 119.950 0.161 0.000 2.617 347 F HA 0.626 5.180 4.527 0.045 0.000 0.325 347 F C -0.508 175.393 175.800 0.167 0.000 1.179 347 F CA -1.046 57.041 58.000 0.145 0.000 0.965 347 F CB 1.981 41.046 39.000 0.108 0.000 1.232 347 F HN 0.425 nan 8.300 nan 0.000 0.461 348 M N 6.286 125.702 119.600 -0.307 0.000 2.268 348 M HA 0.369 4.886 4.480 0.061 0.000 0.344 348 M C -0.298 175.786 176.300 -0.359 0.000 1.106 348 M CA -0.538 54.686 55.300 -0.126 0.000 1.010 348 M CB 1.586 34.231 32.600 0.074 0.000 1.649 348 M HN 0.782 nan 8.290 nan 0.000 0.443 349 T N 1.046 115.547 114.554 -0.088 0.000 2.913 349 T HA 0.247 4.634 4.350 0.061 0.000 0.297 349 T C 0.874 175.544 174.700 -0.050 0.000 1.029 349 T CA -0.524 61.541 62.100 -0.059 0.000 1.104 349 T CB 1.202 70.161 68.868 0.150 0.000 0.964 349 T HN 0.943 nan 8.240 nan 0.000 0.532 350 R N 0.800 121.138 120.500 -0.268 0.000 2.115 350 R HA -0.106 4.271 4.340 0.061 0.000 0.230 350 R C 2.128 178.322 176.300 -0.176 0.000 1.111 350 R CA 1.512 57.314 56.100 -0.498 0.000 0.976 350 R CB -0.268 29.422 30.300 -1.015 0.000 0.870 350 R HN 0.857 nan 8.270 nan 0.000 0.445 351 E N 0.020 120.183 120.200 -0.061 0.000 2.077 351 E HA -0.211 4.176 4.350 0.061 0.000 0.193 351 E C 1.515 178.181 176.600 0.110 0.000 0.989 351 E CA 1.447 57.862 56.400 0.026 0.000 0.800 351 E CB -0.383 29.357 29.700 0.066 0.000 0.746 351 E HN 0.378 nan 8.360 nan 0.000 0.452 352 F N 0.563 120.520 119.950 0.012 0.000 2.146 352 F HA -0.073 4.489 4.527 0.058 0.000 0.298 352 F C 1.711 177.537 175.800 0.043 0.000 1.096 352 F CA 1.288 59.307 58.000 0.032 0.000 1.275 352 F CB -0.408 38.614 39.000 0.037 0.000 1.008 352 F HN 0.042 nan 8.300 nan 0.000 0.480 353 L N 0.344 121.453 121.223 -0.189 0.000 2.042 353 L HA -0.256 4.120 4.340 0.061 0.000 0.210 353 L C 2.574 179.375 176.870 -0.115 0.000 1.076 353 L CA 1.948 56.665 54.840 -0.204 0.000 0.749 353 L CB -0.778 41.314 42.059 0.055 0.000 0.893 353 L HN 0.106 nan 8.230 nan 0.000 0.432 354 K N -0.084 120.287 120.400 -0.049 0.000 2.148 354 K HA -0.152 4.205 4.320 0.061 0.000 0.204 354 K C 2.254 178.842 176.600 -0.021 0.000 1.050 354 K CA 1.360 57.639 56.287 -0.013 0.000 0.942 354 K CB 0.006 32.499 32.500 -0.011 0.000 0.724 354 K HN 0.340 nan 8.250 nan 0.000 0.446 355 S N 0.208 115.885 115.700 -0.038 0.000 2.522 355 S HA 0.026 4.533 4.470 0.061 0.000 0.227 355 S C 0.742 175.322 174.600 -0.032 0.000 0.986 355 S CA -0.206 57.991 58.200 -0.005 0.000 0.929 355 S CB -0.458 62.784 63.200 0.069 0.000 0.769 355 S HN 0.140 nan 8.310 nan 0.000 0.529 356 L N 2.322 123.481 121.223 -0.107 0.000 2.472 356 L HA 0.327 4.704 4.340 0.061 0.000 0.260 356 L C 1.037 177.930 176.870 0.038 0.000 1.209 356 L CA -0.920 53.883 54.840 -0.061 0.000 0.817 356 L CB 0.208 42.205 42.059 -0.104 0.000 1.106 356 L HN 0.329 nan 8.230 nan 0.000 0.479 357 R N 0.708 121.258 120.500 0.083 0.000 2.784 357 R HA 0.051 4.428 4.340 0.061 0.000 0.266 357 R C 0.779 177.131 176.300 0.087 0.000 1.044 357 R CA -0.389 55.764 56.100 0.089 0.000 1.151 357 R CB 0.440 30.801 30.300 0.102 0.000 1.037 357 R HN 0.493 nan 8.270 nan 0.000 0.478 358 K N 0.878 121.293 120.400 0.026 0.000 2.107 358 K HA -0.158 4.199 4.320 0.061 0.000 0.211 358 K C -0.861 175.694 176.600 -0.075 0.000 1.049 358 K CA 2.240 58.514 56.287 -0.021 0.000 0.927 358 K CB -0.770 31.709 32.500 -0.035 0.000 0.714 358 K HN 0.627 nan 8.250 nan 0.000 0.452 359 P HA -0.110 nan 4.420 nan 0.000 0.215 359 P C 0.988 178.152 177.300 -0.226 0.000 1.157 359 P CA 1.367 64.282 63.100 -0.309 0.000 0.856 359 P CB -0.072 31.309 31.700 -0.533 0.000 0.786 360 F N 0.717 120.695 119.950 0.047 0.000 2.293 360 F HA 0.095 4.658 4.527 0.059 0.000 0.300 360 F C 2.605 178.463 175.800 0.096 0.000 1.086 360 F CA 1.360 59.433 58.000 0.121 0.000 1.375 360 F CB -1.779 37.253 39.000 0.053 0.000 1.045 360 F HN -0.033 nan 8.300 nan 0.000 0.516 361 G N 0.140 109.047 108.800 0.178 0.000 2.559 361 G HA2 -0.208 3.789 3.960 0.061 0.000 0.216 361 G HA3 -0.208 3.789 3.960 0.061 0.000 0.216 361 G C 0.693 175.633 174.900 0.067 0.000 1.126 361 G CA 1.144 46.296 45.100 0.087 0.000 0.778 361 G HN 0.524 nan 8.290 nan 0.000 0.543 362 D N -1.906 118.523 120.400 0.049 0.000 2.441 362 D HA 0.139 4.816 4.640 0.061 0.000 0.210 362 D C 1.520 177.808 176.300 -0.021 0.000 1.102 362 D CA -0.586 53.405 54.000 -0.016 0.000 0.840 362 D CB -0.177 40.562 40.800 -0.101 0.000 0.990 362 D HN 0.148 nan 8.370 nan 0.000 0.505 363 F N 1.254 121.221 119.950 0.028 0.000 2.113 363 F HA -0.043 4.518 4.527 0.058 0.000 0.297 363 F C 1.924 177.738 175.800 0.023 0.000 1.103 363 F CA 1.306 59.319 58.000 0.023 0.000 1.248 363 F CB -0.047 39.024 39.000 0.119 0.000 0.999 363 F HN -0.096 nan 8.300 nan 0.000 0.475 364 M N -1.071 118.700 119.600 0.285 0.000 2.334 364 M HA 0.002 4.519 4.480 0.061 0.000 0.266 364 M C 1.772 178.199 176.300 0.211 0.000 1.082 364 M CA 1.024 56.434 55.300 0.184 0.000 1.141 364 M CB -1.048 31.687 32.600 0.226 0.000 1.380 364 M HN -0.113 nan 8.290 nan 0.000 0.440 365 E N 1.334 121.686 120.200 0.253 0.000 2.086 365 E HA -0.154 4.233 4.350 0.061 0.000 0.200 365 E C -0.741 175.971 176.600 0.186 0.000 1.012 365 E CA 2.015 58.571 56.400 0.260 0.000 0.812 365 E CB -1.608 28.171 29.700 0.133 0.000 0.743 365 E HN 0.282 nan 8.360 nan 0.000 0.453 366 P HA -0.120 nan 4.420 nan 0.000 0.218 366 P C 0.770 178.103 177.300 0.055 0.000 1.148 366 P CA 1.622 64.751 63.100 0.049 0.000 0.822 366 P CB 0.042 31.728 31.700 -0.023 0.000 0.784 367 K N -1.085 119.299 120.400 -0.026 0.000 2.026 367 K HA -0.078 4.278 4.320 0.061 0.000 0.208 367 K C 1.821 178.425 176.600 0.007 0.000 1.048 367 K CA 1.373 57.600 56.287 -0.101 0.000 0.929 367 K CB -1.262 31.068 32.500 -0.284 0.000 0.713 367 K HN 0.064 nan 8.250 nan 0.000 0.439 368 F N 1.655 121.655 119.950 0.083 0.000 2.095 368 F HA -0.188 4.369 4.527 0.049 0.000 0.298 368 F C 2.030 177.889 175.800 0.098 0.000 1.104 368 F CA 1.540 59.593 58.000 0.088 0.000 1.232 368 F CB -0.448 38.587 39.000 0.059 0.000 0.987 368 F HN 0.142 nan 8.300 nan 0.000 0.475 369 E N -0.703 119.661 120.200 0.274 0.000 2.077 369 E HA -0.243 4.144 4.350 0.061 0.000 0.193 369 E C 2.063 178.775 176.600 0.186 0.000 0.989 369 E CA 1.459 57.973 56.400 0.190 0.000 0.800 369 E CB -0.536 29.252 29.700 0.146 0.000 0.746 369 E HN 0.442 nan 8.360 nan 0.000 0.452 370 F N 1.758 121.751 119.950 0.072 0.000 2.102 370 F HA -0.178 4.403 4.527 0.091 0.000 0.298 370 F C 2.252 178.123 175.800 0.119 0.000 1.105 370 F CA 1.468 59.511 58.000 0.072 0.000 1.239 370 F CB -0.307 38.703 39.000 0.016 0.000 0.991 370 F HN -0.044 nan 8.300 nan 0.000 0.474 371 A N 0.129 123.020 122.820 0.118 0.000 1.908 371 A HA -0.151 4.206 4.320 0.061 0.000 0.218 371 A C 2.292 179.895 177.584 0.031 0.000 1.181 371 A CA 2.126 54.196 52.037 0.055 0.000 0.627 371 A CB -1.446 17.640 19.000 0.143 0.000 0.818 371 A HN 0.316 nan 8.150 nan 0.000 0.445 372 V N 0.102 120.060 119.914 0.074 0.000 2.295 372 V HA -0.283 3.874 4.120 0.061 0.000 0.246 372 V C 2.453 178.539 176.094 -0.013 0.000 1.049 372 V CA 2.405 64.738 62.300 0.055 0.000 1.024 372 V CB -0.690 31.183 31.823 0.084 0.000 0.648 372 V HN 0.556 nan 8.190 nan 0.000 0.447 373 K N -0.926 119.446 120.400 -0.047 0.000 2.097 373 K HA -0.155 4.202 4.320 0.061 0.000 0.205 373 K C 2.097 178.613 176.600 -0.140 0.000 1.050 373 K CA 1.667 57.905 56.287 -0.080 0.000 0.938 373 K CB -0.299 32.166 32.500 -0.058 0.000 0.718 373 K HN 0.411 nan 8.250 nan 0.000 0.442 374 F N 2.645 122.316 119.950 -0.465 0.000 2.113 374 F HA -0.129 4.410 4.527 0.020 0.000 0.297 374 F C 1.752 177.398 175.800 -0.256 0.000 1.103 374 F CA 1.299 59.009 58.000 -0.484 0.000 1.248 374 F CB -0.191 38.289 39.000 -0.867 0.000 0.999 374 F HN -0.004 nan 8.300 nan 0.000 0.475 375 N N 0.710 119.370 118.700 -0.067 0.000 2.272 375 N HA -0.155 4.622 4.740 0.061 0.000 0.185 375 N C 1.806 177.237 175.510 -0.130 0.000 1.014 375 N CA 1.185 54.188 53.050 -0.077 0.000 0.870 375 N CB -0.683 37.824 38.487 0.034 0.000 0.975 375 N HN 0.396 nan 8.380 nan 0.000 0.433 376 A N 0.386 123.127 122.820 -0.131 0.000 2.121 376 A HA 0.013 4.370 4.320 0.061 0.000 0.218 376 A C 2.087 179.566 177.584 -0.176 0.000 1.154 376 A CA 0.513 52.480 52.037 -0.118 0.000 0.679 376 A CB -0.475 18.474 19.000 -0.085 0.000 0.795 376 A HN 0.245 nan 8.150 nan 0.000 0.458 377 L N -1.237 119.811 121.223 -0.292 0.000 2.376 377 L HA -0.063 4.314 4.340 0.061 0.000 0.219 377 L C 0.383 177.058 176.870 -0.325 0.000 1.133 377 L CA 0.786 55.413 54.840 -0.357 0.000 0.816 377 L CB -0.631 41.102 42.059 -0.543 0.000 0.933 377 L HN 0.482 nan 8.230 nan 0.000 0.449 378 E N -0.024 120.029 120.200 -0.244 0.000 2.513 378 E HA -0.198 4.189 4.350 0.061 0.000 0.257 378 E C -0.304 176.240 176.600 -0.094 0.000 1.098 378 E CA -0.001 56.327 56.400 -0.121 0.000 0.752 378 E CB -1.866 27.805 29.700 -0.048 0.000 1.324 378 E HN 0.403 nan 8.360 nan 0.000 0.403 379 L N 1.486 122.584 121.223 -0.208 0.000 2.485 379 L HA 0.107 4.484 4.340 0.061 0.000 0.275 379 L C 1.108 177.995 176.870 0.028 0.000 1.207 379 L CA 0.148 54.922 54.840 -0.109 0.000 0.855 379 L CB 0.061 41.993 42.059 -0.212 0.000 1.114 379 L HN 0.169 nan 8.230 nan 0.000 0.485 380 D N 0.167 120.619 120.400 0.086 0.000 2.549 380 D HA 0.111 4.788 4.640 0.061 0.000 0.270 380 D C 0.377 176.714 176.300 0.063 0.000 1.181 380 D CA -0.669 53.371 54.000 0.067 0.000 1.070 380 D CB 0.632 41.452 40.800 0.034 0.000 1.154 380 D HN 0.345 nan 8.370 nan 0.000 0.602 381 D N -0.660 119.803 120.400 0.104 0.000 2.144 381 D HA -0.173 4.504 4.640 0.061 0.000 0.199 381 D C 1.978 178.251 176.300 -0.045 0.000 0.984 381 D CA 1.909 55.957 54.000 0.080 0.000 0.834 381 D CB -0.202 40.825 40.800 0.379 0.000 0.955 381 D HN 0.494 nan 8.370 nan 0.000 0.465 382 S N 1.048 116.765 115.700 0.027 0.000 2.382 382 S HA -0.159 4.348 4.470 0.061 0.000 0.228 382 S C 1.533 176.126 174.600 -0.012 0.000 1.027 382 S CA 1.013 59.190 58.200 -0.037 0.000 0.991 382 S CB -0.120 62.882 63.200 -0.329 0.000 0.823 382 S HN 0.073 nan 8.310 nan 0.000 0.469 383 D N 2.204 122.613 120.400 0.014 0.000 2.084 383 D HA -0.034 4.643 4.640 0.061 0.000 0.194 383 D C 2.131 178.490 176.300 0.098 0.000 0.990 383 D CA 1.293 55.336 54.000 0.072 0.000 0.826 383 D CB -0.559 40.299 40.800 0.097 0.000 0.971 383 D HN 0.384 nan 8.370 nan 0.000 0.453 384 L N 1.086 122.346 121.223 0.060 0.000 2.042 384 L HA -0.184 4.192 4.340 0.061 0.000 0.210 384 L C 2.693 179.543 176.870 -0.034 0.000 1.076 384 L CA 1.100 56.011 54.840 0.117 0.000 0.749 384 L CB -0.524 41.594 42.059 0.099 0.000 0.893 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.606 123.198 122.820 -0.379 0.000 1.892 385 A HA -0.235 4.122 4.320 0.061 0.000 0.218 385 A C 2.195 179.883 177.584 0.173 0.000 1.188 385 A CA 2.031 53.912 52.037 -0.259 0.000 0.631 385 A CB -0.753 18.093 19.000 -0.257 0.000 0.822 385 A HN 0.431 nan 8.150 nan 0.000 0.447 386 I N -2.251 118.420 120.570 0.169 0.000 2.353 386 I HA -0.152 4.055 4.170 0.061 0.000 0.248 386 I C 2.376 178.663 176.117 0.284 0.000 1.119 386 I CA 1.313 62.750 61.300 0.227 0.000 1.417 386 I CB -0.460 37.657 38.000 0.194 0.000 1.078 386 I HN 0.399 nan 8.210 nan 0.000 0.421 387 F N 2.129 122.164 119.950 0.142 0.000 2.146 387 F HA -0.176 4.387 4.527 0.061 0.000 0.298 387 F C 2.315 178.208 175.800 0.156 0.000 1.096 387 F CA 1.384 59.480 58.000 0.161 0.000 1.275 387 F CB -0.257 38.850 39.000 0.179 0.000 1.008 387 F HN -0.130 nan 8.300 nan 0.000 0.480 388 I N 1.030 121.607 120.570 0.012 0.000 2.208 388 I HA -0.270 3.937 4.170 0.061 0.000 0.245 388 I C 2.742 178.903 176.117 0.074 0.000 1.097 388 I CA 1.451 62.720 61.300 -0.052 0.000 1.363 388 I CB -2.074 35.951 38.000 0.042 0.000 1.051 388 I HN 0.239 nan 8.210 nan 0.000 0.413 389 A N 0.155 123.107 122.820 0.219 0.000 1.933 389 A HA -0.132 4.225 4.320 0.061 0.000 0.218 389 A C 2.540 180.179 177.584 0.092 0.000 1.175 389 A CA 1.649 53.787 52.037 0.168 0.000 0.628 389 A CB -0.926 18.181 19.000 0.178 0.000 0.814 389 A HN 0.244 nan 8.150 nan 0.000 0.444 390 V N 0.323 120.293 119.914 0.093 0.000 2.287 390 V HA -0.302 3.855 4.120 0.061 0.000 0.248 390 V C 2.421 178.526 176.094 0.019 0.000 1.053 390 V CA 2.109 64.461 62.300 0.087 0.000 1.027 390 V CB -0.708 31.215 31.823 0.166 0.000 0.646 390 V HN 0.581 nan 8.190 nan 0.000 0.447 391 I N -0.425 120.085 120.570 -0.101 0.000 2.127 391 I HA -0.291 3.916 4.170 0.061 0.000 0.241 391 I C 2.333 178.431 176.117 -0.033 0.000 1.075 391 I CA 1.966 63.187 61.300 -0.133 0.000 1.334 391 I CB -0.366 37.450 38.000 -0.305 0.000 1.040 391 I HN 0.236 nan 8.210 nan 0.000 0.405 392 I N 0.349 120.914 120.570 -0.008 0.000 2.151 392 I HA -0.292 3.915 4.170 0.061 0.000 0.243 392 I C 1.312 177.498 176.117 0.114 0.000 1.080 392 I CA 1.147 62.476 61.300 0.047 0.000 1.339 392 I CB -0.259 37.744 38.000 0.005 0.000 1.039 392 I HN 0.194 nan 8.210 nan 0.000 0.409 393 L N 1.774 123.063 121.223 0.110 0.000 2.919 393 L HA 0.126 4.503 4.340 0.061 0.000 0.242 393 L C 0.120 177.048 176.870 0.097 0.000 1.366 393 L CA 0.594 55.513 54.840 0.132 0.000 1.212 393 L CB -1.261 40.879 42.059 0.134 0.000 1.604 393 L HN 0.089 nan 8.230 nan 0.000 0.433 394 S N 0.071 115.823 115.700 0.087 0.000 2.404 394 S HA 0.292 4.799 4.470 0.061 0.000 0.309 394 S C 1.457 176.095 174.600 0.064 0.000 1.076 394 S CA -0.404 57.840 58.200 0.072 0.000 1.095 394 S CB 1.473 64.715 63.200 0.071 0.000 0.972 394 S HN 0.589 nan 8.310 nan 0.000 0.484 395 G N 1.937 110.767 108.800 0.050 0.000 2.708 395 G HA2 -0.136 3.861 3.960 0.061 0.000 0.210 395 G HA3 -0.136 3.861 3.960 0.061 0.000 0.210 395 G C 0.765 175.673 174.900 0.012 0.000 1.141 395 G CA 0.277 45.396 45.100 0.031 0.000 0.788 395 G HN 0.764 nan 8.290 nan 0.000 0.531 396 D N -0.316 120.092 120.400 0.013 0.000 2.340 396 D HA 0.026 4.703 4.640 0.061 0.000 0.217 396 D C 0.674 176.944 176.300 -0.050 0.000 1.081 396 D CA -0.456 53.531 54.000 -0.022 0.000 0.842 396 D CB 0.032 40.819 40.800 -0.023 0.000 0.934 396 D HN -0.054 nan 8.370 nan 0.000 0.511 397 R N 1.538 122.021 120.500 -0.028 0.000 2.491 397 R HA 0.281 4.658 4.340 0.061 0.000 0.283 397 R C -2.330 173.847 176.300 -0.206 0.000 1.072 397 R CA -1.999 54.024 56.100 -0.128 0.000 1.048 397 R CB -0.772 29.498 30.300 -0.050 0.000 0.983 397 R HN 0.086 nan 8.270 nan 0.000 0.450 398 P HA -0.015 nan 4.420 nan 0.000 0.262 398 P C 0.466 177.717 177.300 -0.081 0.000 1.182 398 P CA 0.963 63.927 63.100 -0.226 0.000 0.761 398 P CB 0.418 31.960 31.700 -0.263 0.000 0.795 399 G N 2.271 111.051 108.800 -0.032 0.000 2.171 399 G HA2 -0.229 3.768 3.960 0.061 0.000 0.238 399 G HA3 -0.229 3.768 3.960 0.061 0.000 0.238 399 G C -0.238 174.675 174.900 0.021 0.000 1.039 399 G CA -0.597 44.511 45.100 0.014 0.000 0.759 399 G HN 0.449 nan 8.290 nan 0.000 0.501 400 L N -0.026 121.198 121.223 0.001 0.000 2.305 400 L HA 0.431 4.808 4.340 0.061 0.000 0.281 400 L C 1.962 178.829 176.870 -0.005 0.000 1.085 400 L CA -0.892 53.949 54.840 0.003 0.000 0.813 400 L CB 1.024 43.082 42.059 -0.002 0.000 1.157 400 L HN 0.149 nan 8.230 nan 0.000 0.436 401 L N 2.556 123.775 121.223 -0.008 0.000 2.022 401 L HA -0.026 4.351 4.340 0.061 0.000 0.204 401 L C 0.457 177.319 176.870 -0.014 0.000 1.076 401 L CA 1.148 55.981 54.840 -0.011 0.000 0.749 401 L CB -0.155 41.895 42.059 -0.015 0.000 0.903 401 L HN 0.643 nan 8.230 nan 0.000 0.439 402 N N -0.407 118.282 118.700 -0.018 0.000 2.678 402 N HA 0.180 4.957 4.740 0.061 0.000 0.231 402 N C 0.618 176.120 175.510 -0.013 0.000 1.038 402 N CA -0.354 52.685 53.050 -0.017 0.000 0.932 402 N CB 1.962 40.435 38.487 -0.023 0.000 1.176 402 N HN -0.079 nan 8.380 nan 0.000 0.511 403 V N 2.179 122.088 119.914 -0.008 0.000 2.270 403 V HA -0.241 3.916 4.120 0.061 0.000 0.245 403 V C 2.423 178.519 176.094 0.003 0.000 1.043 403 V CA 1.665 63.964 62.300 -0.002 0.000 1.014 403 V CB -0.265 31.555 31.823 -0.004 0.000 0.645 403 V HN 0.560 nan 8.190 nan 0.000 0.447 404 K N 1.093 121.495 120.400 0.002 0.000 2.015 404 K HA -0.182 4.175 4.320 0.061 0.000 0.216 404 K C -0.114 176.491 176.600 0.008 0.000 1.052 404 K CA 2.446 58.737 56.287 0.006 0.000 0.937 404 K CB -1.611 30.891 32.500 0.003 0.000 0.719 404 K HN 0.419 nan 8.250 nan 0.000 0.446 405 P HA -0.170 nan 4.420 nan 0.000 0.217 405 P C 1.291 178.598 177.300 0.010 0.000 1.148 405 P CA 1.510 64.610 63.100 0.001 0.000 0.828 405 P CB -0.065 31.627 31.700 -0.013 0.000 0.783 406 I N 0.351 120.928 120.570 0.012 0.000 2.233 406 I HA -0.177 4.030 4.170 0.061 0.000 0.243 406 I C 2.505 178.649 176.117 0.046 0.000 1.093 406 I CA 1.330 62.648 61.300 0.031 0.000 1.380 406 I CB -0.719 37.298 38.000 0.028 0.000 1.067 406 I HN -0.066 nan 8.210 nan 0.000 0.413 407 E N 0.702 120.925 120.200 0.038 0.000 2.204 407 E HA -0.224 4.163 4.350 0.061 0.000 0.195 407 E C 1.403 178.031 176.600 0.048 0.000 0.990 407 E CA 1.115 57.542 56.400 0.045 0.000 0.821 407 E CB -0.143 29.578 29.700 0.035 0.000 0.750 407 E HN 0.499 nan 8.360 nan 0.000 0.477 408 D N 0.655 121.078 120.400 0.039 0.000 2.162 408 D HA -0.050 4.627 4.640 0.061 0.000 0.203 408 D C 1.984 178.312 176.300 0.047 0.000 0.967 408 D CA 0.626 54.648 54.000 0.038 0.000 0.840 408 D CB -0.064 40.752 40.800 0.027 0.000 0.972 408 D HN 0.157 nan 8.370 nan 0.000 0.482 409 I N 0.758 121.359 120.570 0.052 0.000 2.202 409 I HA -0.243 3.964 4.170 0.061 0.000 0.242 409 I C 2.558 178.723 176.117 0.080 0.000 1.091 409 I CA 1.010 62.349 61.300 0.065 0.000 1.368 409 I CB -0.212 37.834 38.000 0.077 0.000 1.058 409 I HN -0.039 nan 8.210 nan 0.000 0.410 410 Q N 0.591 120.442 119.800 0.085 0.000 2.124 410 Q HA -0.293 4.084 4.340 0.061 0.000 0.202 410 Q C 1.969 178.034 176.000 0.109 0.000 0.977 410 Q CA 1.924 57.787 55.803 0.100 0.000 0.850 410 Q CB -0.181 28.614 28.738 0.095 0.000 0.901 410 Q HN 0.522 nan 8.270 nan 0.000 0.429 411 D N 0.115 120.570 120.400 0.093 0.000 2.144 411 D HA -0.204 4.473 4.640 0.061 0.000 0.199 411 D C 1.490 177.842 176.300 0.086 0.000 0.984 411 D CA 1.461 55.517 54.000 0.093 0.000 0.834 411 D CB -0.151 40.692 40.800 0.071 0.000 0.955 411 D HN 0.224 nan 8.370 nan 0.000 0.465 412 N N -0.451 118.293 118.700 0.073 0.000 2.300 412 N HA -0.020 4.757 4.740 0.061 0.000 0.179 412 N C 2.136 177.692 175.510 0.077 0.000 1.016 412 N CA 0.480 53.567 53.050 0.061 0.000 0.876 412 N CB -0.127 38.389 38.487 0.049 0.000 0.979 412 N HN 0.192 nan 8.380 nan 0.000 0.432 413 L N -0.091 121.192 121.223 0.099 0.000 2.056 413 L HA -0.107 4.270 4.340 0.061 0.000 0.207 413 L C 2.115 179.077 176.870 0.154 0.000 1.078 413 L CA 0.759 55.674 54.840 0.124 0.000 0.749 413 L CB -0.470 41.670 42.059 0.135 0.000 0.901 413 L HN 0.209 nan 8.230 nan 0.000 0.433 414 L N -0.751 120.581 121.223 0.183 0.000 2.017 414 L HA -0.255 4.122 4.340 0.061 0.000 0.208 414 L C 2.797 179.729 176.870 0.103 0.000 1.073 414 L CA 1.375 56.381 54.840 0.276 0.000 0.745 414 L CB -0.518 41.736 42.059 0.326 0.000 0.894 414 L HN 0.322 nan 8.230 nan 0.000 0.432 415 Q N -0.523 119.305 119.800 0.047 0.000 2.077 415 Q HA -0.269 4.108 4.340 0.061 0.000 0.206 415 Q C 2.375 178.339 176.000 -0.060 0.000 0.989 415 Q CA 1.938 57.718 55.803 -0.039 0.000 0.853 415 Q CB -0.283 28.454 28.738 -0.001 0.000 0.907 415 Q HN 0.600 nan 8.270 nan 0.000 0.418 416 A N 0.500 123.323 122.820 0.004 0.000 1.930 416 A HA -0.165 4.192 4.320 0.061 0.000 0.217 416 A C 1.988 179.579 177.584 0.011 0.000 1.175 416 A CA 1.048 53.094 52.037 0.015 0.000 0.627 416 A CB -0.548 18.487 19.000 0.059 0.000 0.815 416 A HN 0.349 nan 8.150 nan 0.000 0.443 417 L N 0.215 121.468 121.223 0.050 0.000 1.994 417 L HA -0.157 4.220 4.340 0.061 0.000 0.208 417 L C 2.287 179.122 176.870 -0.058 0.000 1.071 417 L CA 2.735 57.632 54.840 0.095 0.000 0.745 417 L CB -0.826 41.405 42.059 0.287 0.000 0.892 417 L HN 0.603 nan 8.230 nan 0.000 0.431 418 E N -0.800 119.155 120.200 -0.409 0.000 2.070 418 E HA -0.305 4.082 4.350 0.061 0.000 0.197 418 E C 2.223 178.639 176.600 -0.306 0.000 1.004 418 E CA 1.948 57.891 56.400 -0.761 0.000 0.805 418 E CB -0.302 28.653 29.700 -1.242 0.000 0.744 418 E HN 0.459 nan 8.360 nan 0.000 0.451 419 L N 0.991 122.097 121.223 -0.195 0.000 2.093 419 L HA -0.173 4.204 4.340 0.061 0.000 0.208 419 L C 2.474 179.310 176.870 -0.056 0.000 1.085 419 L CA 1.789 56.568 54.840 -0.103 0.000 0.755 419 L CB -0.492 41.523 42.059 -0.073 0.000 0.904 419 L HN 0.141 nan 8.230 nan 0.000 0.435 420 Q N -0.168 119.612 119.800 -0.033 0.000 2.077 420 Q HA -0.213 4.164 4.340 0.061 0.000 0.206 420 Q C 2.028 178.044 176.000 0.026 0.000 0.989 420 Q CA 2.392 58.194 55.803 -0.002 0.000 0.853 420 Q CB -0.521 28.234 28.738 0.029 0.000 0.907 420 Q HN 0.619 nan 8.270 nan 0.000 0.418 421 L N -0.354 120.906 121.223 0.062 0.000 2.109 421 L HA -0.084 4.293 4.340 0.061 0.000 0.207 421 L C 2.418 179.350 176.870 0.104 0.000 1.086 421 L CA 1.145 56.084 54.840 0.165 0.000 0.760 421 L CB -0.408 41.721 42.059 0.117 0.000 0.910 421 L HN 0.163 nan 8.230 nan 0.000 0.437 422 K N 0.360 120.772 120.400 0.020 0.000 2.063 422 K HA -0.150 4.207 4.320 0.061 0.000 0.208 422 K C 2.083 178.678 176.600 -0.009 0.000 1.048 422 K CA 1.266 57.553 56.287 -0.000 0.000 0.928 422 K CB -0.133 32.345 32.500 -0.036 0.000 0.713 422 K HN 0.249 nan 8.250 nan 0.000 0.442 423 L N 0.337 121.544 121.223 -0.025 0.000 2.095 423 L HA -0.105 4.272 4.340 0.061 0.000 0.204 423 L C 2.179 178.998 176.870 -0.086 0.000 1.080 423 L CA 0.781 55.593 54.840 -0.048 0.000 0.759 423 L CB -0.309 41.719 42.059 -0.051 0.000 0.914 423 L HN 0.148 nan 8.230 nan 0.000 0.439 424 N N -0.898 117.728 118.700 -0.123 0.000 2.354 424 N HA -0.104 4.673 4.740 0.061 0.000 0.179 424 N C 0.506 175.733 175.510 -0.471 0.000 1.021 424 N CA 0.941 53.799 53.050 -0.320 0.000 0.887 424 N CB 0.272 38.525 38.487 -0.390 0.000 0.974 424 N HN 0.308 nan 8.380 nan 0.000 0.437 425 H N -1.116 117.929 119.070 -0.043 0.000 2.439 425 H HA 0.246 4.836 4.556 0.055 0.000 0.230 425 H C -1.852 173.456 175.328 -0.033 0.000 1.420 425 H CA -1.181 54.842 56.048 -0.041 0.000 1.305 425 H CB 1.344 31.077 29.762 -0.048 0.000 1.667 425 H HN 0.274 nan 8.280 nan 0.000 0.515 426 P HA -0.107 nan 4.420 nan 0.000 0.221 426 P C 1.134 178.448 177.300 0.024 0.000 1.150 426 P CA 0.975 64.089 63.100 0.022 0.000 0.800 426 P CB 0.624 32.321 31.700 -0.005 0.000 0.787 427 E N -0.135 120.082 120.200 0.028 0.000 2.371 427 E HA 0.045 4.432 4.350 0.061 0.000 0.194 427 E C 0.500 177.111 176.600 0.018 0.000 1.012 427 E CA 0.400 56.811 56.400 0.019 0.000 0.860 427 E CB -0.528 29.179 29.700 0.011 0.000 0.811 427 E HN 0.160 nan 8.360 nan 0.000 0.502 428 S N 1.527 117.245 115.700 0.031 0.000 2.494 428 S HA 0.114 4.621 4.470 0.061 0.000 0.312 428 S C 0.176 174.779 174.600 0.004 0.000 1.121 428 S CA -0.219 57.982 58.200 0.001 0.000 1.068 428 S CB 0.384 63.563 63.200 -0.036 0.000 1.141 428 S HN 0.022 nan 8.310 nan 0.000 0.527 429 S N 3.541 119.242 115.700 0.002 0.000 2.546 429 S HA -0.007 4.499 4.470 0.061 0.000 0.290 429 S C 0.710 175.315 174.600 0.008 0.000 1.262 429 S CA 0.148 58.353 58.200 0.008 0.000 1.083 429 S CB -0.083 63.119 63.200 0.004 0.000 0.859 429 S HN 0.685 nan 8.310 nan 0.000 0.495 430 Q N 1.572 121.389 119.800 0.029 0.000 2.494 430 Q HA -0.199 4.178 4.340 0.061 0.000 0.272 430 Q C 0.493 176.514 176.000 0.035 0.000 1.145 430 Q CA 0.666 56.497 55.803 0.046 0.000 0.943 430 Q CB -2.034 26.723 28.738 0.030 0.000 1.338 430 Q HN 0.781 nan 8.270 nan 0.000 0.492 431 L N -0.628 120.609 121.223 0.023 0.000 2.083 431 L HA -0.074 4.302 4.340 0.061 0.000 0.209 431 L C 1.830 178.722 176.870 0.036 0.000 1.083 431 L CA 2.090 56.914 54.840 -0.028 0.000 0.752 431 L CB -0.538 41.465 42.059 -0.093 0.000 0.899 431 L HN 0.362 nan 8.230 nan 0.000 0.433 432 F N 0.690 120.607 119.950 -0.056 0.000 2.063 432 F HA -0.309 4.253 4.527 0.057 0.000 0.298 432 F C 2.356 178.148 175.800 -0.014 0.000 1.109 432 F CA 1.831 59.816 58.000 -0.026 0.000 1.212 432 F CB -1.028 37.975 39.000 0.005 0.000 0.973 432 F HN 0.167 nan 8.300 nan 0.000 0.480 433 A N -0.002 122.801 122.820 -0.028 0.000 1.902 433 A HA -0.208 4.149 4.320 0.061 0.000 0.217 433 A C 2.291 179.807 177.584 -0.113 0.000 1.181 433 A CA 1.820 53.773 52.037 -0.140 0.000 0.623 433 A CB -0.707 18.274 19.000 -0.032 0.000 0.818 433 A HN 0.476 nan 8.150 nan 0.000 0.443 434 K N -1.125 119.231 120.400 -0.073 0.000 2.211 434 K HA -0.048 4.309 4.320 0.061 0.000 0.203 434 K C 1.770 178.320 176.600 -0.083 0.000 1.050 434 K CA 1.044 57.289 56.287 -0.069 0.000 0.945 434 K CB -0.211 32.239 32.500 -0.082 0.000 0.732 434 K HN 0.400 nan 8.250 nan 0.000 0.451 435 L N 1.063 122.208 121.223 -0.131 0.000 2.162 435 L HA -0.031 4.346 4.340 0.061 0.000 0.205 435 L C 1.794 178.622 176.870 -0.071 0.000 1.086 435 L CA 1.295 56.026 54.840 -0.181 0.000 0.778 435 L CB -0.223 41.675 42.059 -0.269 0.000 0.928 435 L HN 0.057 nan 8.230 nan 0.000 0.446 436 L N -1.016 120.136 121.223 -0.118 0.000 2.083 436 L HA -0.221 4.156 4.340 0.061 0.000 0.209 436 L C 2.550 179.440 176.870 0.033 0.000 1.083 436 L CA 1.156 55.966 54.840 -0.049 0.000 0.752 436 L CB -0.695 41.229 42.059 -0.224 0.000 0.899 436 L HN 0.374 nan 8.230 nan 0.000 0.433 437 Q N -0.076 119.728 119.800 0.007 0.000 2.124 437 Q HA -0.190 4.187 4.340 0.061 0.000 0.202 437 Q C 2.148 178.221 176.000 0.122 0.000 0.977 437 Q CA 1.024 56.856 55.803 0.049 0.000 0.850 437 Q CB -0.083 28.669 28.738 0.022 0.000 0.901 437 Q HN 0.282 nan 8.270 nan 0.000 0.429 438 K N 0.730 121.229 120.400 0.165 0.000 2.152 438 K HA -0.086 4.271 4.320 0.061 0.000 0.206 438 K C 1.650 178.469 176.600 0.365 0.000 1.048 438 K CA 1.182 57.657 56.287 0.313 0.000 0.933 438 K CB -0.250 32.496 32.500 0.411 0.000 0.721 438 K HN 0.319 nan 8.250 nan 0.000 0.447 439 M N 0.559 120.354 119.600 0.326 0.000 2.722 439 M HA -0.081 4.436 4.480 0.061 0.000 0.238 439 M C 1.617 178.015 176.300 0.163 0.000 1.098 439 M CA 1.034 56.493 55.300 0.265 0.000 1.062 439 M CB -0.221 32.536 32.600 0.261 0.000 1.573 439 M HN 0.190 nan 8.290 nan 0.000 0.531 440 T N -3.122 111.524 114.554 0.154 0.000 3.038 440 T HA 0.007 4.394 4.350 0.061 0.000 0.244 440 T C 1.084 175.860 174.700 0.126 0.000 1.016 440 T CA 0.600 62.774 62.100 0.122 0.000 1.098 440 T CB 0.010 68.937 68.868 0.098 0.000 0.954 440 T HN 0.180 nan 8.240 nan 0.000 0.469 441 D N 1.493 121.995 120.400 0.170 0.000 2.190 441 D HA -0.025 4.652 4.640 0.061 0.000 0.200 441 D C 1.911 178.266 176.300 0.092 0.000 0.992 441 D CA 0.964 55.083 54.000 0.199 0.000 0.854 441 D CB -0.228 40.785 40.800 0.355 0.000 0.936 441 D HN 0.370 nan 8.370 nan 0.000 0.462 442 L N 0.055 121.301 121.223 0.037 0.000 2.068 442 L HA -0.027 4.349 4.340 0.061 0.000 0.204 442 L C 2.445 179.283 176.870 -0.053 0.000 1.076 442 L CA 0.536 55.285 54.840 -0.151 0.000 0.753 442 L CB -0.113 41.864 42.059 -0.137 0.000 0.910 442 L HN -0.059 nan 8.230 nan 0.000 0.439 443 R N 0.196 120.704 120.500 0.013 0.000 2.134 443 R HA -0.242 4.135 4.340 0.061 0.000 0.248 443 R C 2.081 178.424 176.300 0.070 0.000 1.143 443 R CA 1.552 57.680 56.100 0.046 0.000 0.957 443 R CB -0.857 29.525 30.300 0.137 0.000 0.867 443 R HN 0.550 nan 8.270 nan 0.000 0.441 444 Q N -0.061 119.782 119.800 0.071 0.000 2.046 444 Q HA -0.055 4.322 4.340 0.061 0.000 0.200 444 Q C 2.247 178.279 176.000 0.055 0.000 0.975 444 Q CA 0.757 56.602 55.803 0.070 0.000 0.836 444 Q CB -0.155 28.624 28.738 0.069 0.000 0.896 444 Q HN 0.254 nan 8.270 nan 0.000 0.428 445 I N 0.640 121.221 120.570 0.018 0.000 2.194 445 I HA -0.231 3.975 4.170 0.061 0.000 0.246 445 I C 2.472 178.665 176.117 0.127 0.000 1.093 445 I CA 1.071 62.370 61.300 -0.002 0.000 1.355 445 I CB -1.352 36.560 38.000 -0.148 0.000 1.046 445 I HN -0.019 nan 8.210 nan 0.000 0.413 446 V N 1.037 121.061 119.914 0.184 0.000 2.307 446 V HA -0.267 3.890 4.120 0.061 0.000 0.245 446 V C 2.677 178.909 176.094 0.229 0.000 1.045 446 V CA 2.260 64.735 62.300 0.291 0.000 1.024 446 V CB -1.375 30.531 31.823 0.139 0.000 0.651 446 V HN 0.580 nan 8.190 nan 0.000 0.449 447 T N -1.016 113.622 114.554 0.140 0.000 2.684 447 T HA -0.291 4.096 4.350 0.061 0.000 0.267 447 T C 1.680 176.443 174.700 0.106 0.000 1.036 447 T CA 1.895 64.072 62.100 0.129 0.000 1.148 447 T CB -0.519 68.424 68.868 0.125 0.000 0.863 447 T HN 0.550 nan 8.240 nan 0.000 0.436 448 E N 0.287 120.535 120.200 0.080 0.000 2.085 448 E HA -0.176 4.211 4.350 0.061 0.000 0.194 448 E C 2.149 178.751 176.600 0.004 0.000 0.994 448 E CA 1.419 57.827 56.400 0.012 0.000 0.801 448 E CB -0.289 29.397 29.700 -0.023 0.000 0.743 448 E HN 0.763 nan 8.360 nan 0.000 0.453 449 H N -0.117 118.985 119.070 0.054 0.000 2.321 449 H HA -0.104 4.489 4.556 0.061 0.000 0.300 449 H C 2.028 177.483 175.328 0.211 0.000 1.087 449 H CA 1.680 57.843 56.048 0.192 0.000 1.319 449 H CB 0.036 30.019 29.762 0.367 0.000 1.379 449 H HN -0.046 nan 8.280 nan 0.000 0.501 450 V N 0.710 120.820 119.914 0.326 0.000 2.287 450 V HA -0.309 3.848 4.120 0.061 0.000 0.248 450 V C 2.229 178.341 176.094 0.029 0.000 1.053 450 V CA 2.254 64.628 62.300 0.123 0.000 1.027 450 V CB -0.540 31.350 31.823 0.112 0.000 0.646 450 V HN 0.557 nan 8.190 nan 0.000 0.447 451 Q N -1.247 118.568 119.800 0.026 0.000 2.291 451 Q HA -0.173 4.204 4.340 0.061 0.000 0.206 451 Q C 2.010 177.962 176.000 -0.081 0.000 0.976 451 Q CA 1.059 56.847 55.803 -0.024 0.000 0.875 451 Q CB -0.096 28.631 28.738 -0.019 0.000 0.927 451 Q HN 0.437 nan 8.270 nan 0.000 0.450 452 L N -0.426 120.717 121.223 -0.133 0.000 2.375 452 L HA -0.028 4.348 4.340 0.061 0.000 0.215 452 L C 1.388 178.272 176.870 0.023 0.000 1.108 452 L CA 0.902 55.604 54.840 -0.230 0.000 0.830 452 L CB 0.033 41.616 42.059 -0.794 0.000 0.959 452 L HN 0.173 nan 8.230 nan 0.000 0.457 453 L N -0.608 120.683 121.223 0.113 0.000 2.456 453 L HA -0.108 4.269 4.340 0.061 0.000 0.224 453 L C 2.367 179.231 176.870 -0.010 0.000 1.148 453 L CA 1.235 56.121 54.840 0.077 0.000 0.825 453 L CB -0.843 41.182 42.059 -0.057 0.000 0.937 453 L HN 0.395 nan 8.230 nan 0.000 0.450 454 Q N -1.379 118.403 119.800 -0.031 0.000 2.123 454 Q HA -0.015 4.362 4.340 0.061 0.000 0.196 454 Q C 2.353 178.324 176.000 -0.048 0.000 0.958 454 Q CA 0.951 56.735 55.803 -0.032 0.000 0.841 454 Q CB -0.500 28.222 28.738 -0.027 0.000 0.915 454 Q HN 0.344 nan 8.270 nan 0.000 0.455 455 V N 2.302 122.171 119.914 -0.074 0.000 2.231 455 V HA -0.276 3.880 4.120 0.061 0.000 0.248 455 V C 2.465 178.486 176.094 -0.121 0.000 1.054 455 V CA 1.626 63.863 62.300 -0.106 0.000 1.015 455 V CB -0.635 31.098 31.823 -0.150 0.000 0.638 455 V HN 0.249 nan 8.190 nan 0.000 0.444 456 I N 0.165 120.651 120.570 -0.140 0.000 2.118 456 I HA -0.292 3.915 4.170 0.061 0.000 0.241 456 I C 2.453 178.513 176.117 -0.095 0.000 1.070 456 I CA 2.115 63.303 61.300 -0.186 0.000 1.327 456 I CB -1.401 36.439 38.000 -0.266 0.000 1.034 456 I HN 0.418 nan 8.210 nan 0.000 0.405 457 K N 1.095 121.467 120.400 -0.046 0.000 2.057 457 K HA -0.231 4.126 4.320 0.061 0.000 0.207 457 K C 2.273 178.864 176.600 -0.015 0.000 1.049 457 K CA 1.675 57.956 56.287 -0.010 0.000 0.931 457 K CB -0.001 32.507 32.500 0.013 0.000 0.714 457 K HN 0.177 nan 8.250 nan 0.000 0.440 458 K N -0.243 120.140 120.400 -0.027 0.000 2.007 458 K HA -0.087 4.270 4.320 0.061 0.000 0.206 458 K C 1.861 178.442 176.600 -0.032 0.000 1.047 458 K CA 1.877 58.150 56.287 -0.025 0.000 0.937 458 K CB -0.006 32.478 32.500 -0.028 0.000 0.718 458 K HN 0.357 nan 8.250 nan 0.000 0.438 459 T N -1.295 113.227 114.554 -0.053 0.000 3.044 459 T HA 0.143 4.530 4.350 0.061 0.000 0.250 459 T C 0.295 174.965 174.700 -0.049 0.000 1.081 459 T CA -0.246 61.821 62.100 -0.055 0.000 1.040 459 T CB 0.254 69.079 68.868 -0.072 0.000 0.962 459 T HN -0.022 nan 8.240 nan 0.000 0.506 460 E N 1.629 121.800 120.200 -0.048 0.000 2.214 460 E HA 0.353 4.740 4.350 0.061 0.000 0.274 460 E C 0.619 177.221 176.600 0.004 0.000 0.977 460 E CA -0.291 56.097 56.400 -0.020 0.000 0.827 460 E CB 1.886 31.577 29.700 -0.015 0.000 1.130 460 E HN 0.171 nan 8.360 nan 0.000 0.394 461 T N 0.396 114.961 114.554 0.017 0.000 2.639 461 T HA -0.140 4.247 4.350 0.061 0.000 0.261 461 T C 0.711 175.424 174.700 0.023 0.000 1.053 461 T CA 0.690 62.800 62.100 0.018 0.000 1.158 461 T CB -0.202 68.676 68.868 0.018 0.000 0.863 461 T HN 0.462 nan 8.240 nan 0.000 0.413 462 D N 1.699 122.117 120.400 0.031 0.000 2.583 462 D HA -0.036 4.641 4.640 0.061 0.000 0.232 462 D C -0.485 175.837 176.300 0.037 0.000 1.128 462 D CA 0.663 54.682 54.000 0.032 0.000 0.859 462 D CB 0.271 41.091 40.800 0.033 0.000 1.169 462 D HN 0.057 nan 8.370 nan 0.000 0.481 463 M N 2.064 121.683 119.600 0.032 0.000 2.395 463 M HA 0.193 4.710 4.480 0.061 0.000 0.307 463 M C -0.377 175.939 176.300 0.028 0.000 1.091 463 M CA -0.657 54.666 55.300 0.037 0.000 0.919 463 M CB 1.792 34.411 32.600 0.031 0.000 1.662 463 M HN 0.397 nan 8.290 nan 0.000 0.440 464 S N 2.289 118.007 115.700 0.030 0.000 4.189 464 S HA 0.177 4.684 4.470 0.061 0.000 0.082 464 S C -0.734 173.854 174.600 -0.020 0.000 0.857 464 S CA -0.424 57.776 58.200 -0.000 0.000 0.856 464 S CB 0.108 63.312 63.200 0.005 0.000 0.873 464 S HN 0.520 nan 8.310 nan 0.000 0.747 465 L N 1.975 123.205 121.223 0.013 0.000 2.479 465 L HA 0.490 4.867 4.340 0.061 0.000 0.249 465 L C 0.717 177.552 176.870 -0.059 0.000 1.178 465 L CA -0.107 54.767 54.840 0.055 0.000 0.811 465 L CB 0.262 42.406 42.059 0.141 0.000 1.187 465 L HN 0.348 nan 8.230 nan 0.000 0.480 466 H N 1.042 120.171 119.070 0.098 0.000 2.641 466 H HA 0.216 4.809 4.556 0.063 0.000 0.295 466 H C -1.934 173.419 175.328 0.043 0.000 1.070 466 H CA -1.718 54.364 56.048 0.057 0.000 1.257 466 H CB 0.737 30.517 29.762 0.030 0.000 1.393 466 H HN 0.261 nan 8.280 nan 0.000 0.464 467 P HA -0.034 nan 4.420 nan 0.000 0.238 467 P C 0.488 177.813 177.300 0.042 0.000 1.649 467 P CA 0.578 63.714 63.100 0.061 0.000 0.960 467 P CB -0.210 31.509 31.700 0.033 0.000 1.911 468 L N -1.202 120.045 121.223 0.041 0.000 3.048 468 L HA 0.201 4.578 4.340 0.061 0.000 0.278 468 L C 1.477 178.297 176.870 -0.084 0.000 1.057 468 L CA 0.681 55.504 54.840 -0.029 0.000 1.073 468 L CB -0.111 41.920 42.059 -0.046 0.000 1.802 468 L HN -0.095 nan 8.230 nan 0.000 0.562 469 L N -0.380 120.821 121.223 -0.036 0.000 2.131 469 L HA -0.032 4.345 4.340 0.061 0.000 0.206 469 L C 2.225 178.990 176.870 -0.175 0.000 1.087 469 L CA 1.145 55.908 54.840 -0.128 0.000 0.767 469 L CB -0.329 41.815 42.059 0.141 0.000 0.917 469 L HN 0.314 nan 8.230 nan 0.000 0.441 470 Q N -0.196 119.648 119.800 0.072 0.000 2.170 470 Q HA -0.224 4.153 4.340 0.061 0.000 0.203 470 Q C 2.077 178.114 176.000 0.062 0.000 0.976 470 Q CA 1.465 57.366 55.803 0.162 0.000 0.858 470 Q CB -0.007 28.820 28.738 0.148 0.000 0.907 470 Q HN 0.427 nan 8.270 nan 0.000 0.433 471 E N 0.680 120.857 120.200 -0.038 0.000 2.385 471 E HA -0.101 4.286 4.350 0.061 0.000 0.194 471 E C 1.594 178.097 176.600 -0.162 0.000 1.013 471 E CA 0.372 56.734 56.400 -0.065 0.000 0.866 471 E CB 0.066 29.734 29.700 -0.053 0.000 0.832 471 E HN 0.424 nan 8.360 nan 0.000 0.500 472 I N 0.512 120.886 120.570 -0.327 0.000 2.439 472 I HA -0.191 4.016 4.170 0.061 0.000 0.251 472 I C 0.470 176.264 176.117 -0.539 0.000 1.139 472 I CA 0.548 61.535 61.300 -0.522 0.000 1.438 472 I CB 0.022 37.620 38.000 -0.670 0.000 1.085 472 I HN 0.016 nan 8.210 nan 0.000 0.427 473 Y N 1.625 121.858 120.300 -0.112 0.000 2.735 473 Y HA 0.278 4.863 4.550 0.059 0.000 0.354 473 Y C 0.298 176.188 175.900 -0.016 0.000 1.288 473 Y CA -0.357 57.701 58.100 -0.070 0.000 1.836 473 Y CB -0.576 37.877 38.460 -0.012 0.000 1.920 473 Y HN -0.061 nan 8.280 nan 0.000 0.438 474 K N 1.880 122.315 120.400 0.058 0.000 2.358 474 K HA 0.222 4.579 4.320 0.061 0.000 0.260 474 K C -0.415 176.293 176.600 0.180 0.000 0.956 474 K CA -0.366 55.980 56.287 0.098 0.000 0.834 474 K CB 0.592 33.125 32.500 0.055 0.000 1.102 474 K HN 0.391 nan 8.250 nan 0.000 0.431 475 D N 2.249 122.764 120.400 0.191 0.000 2.870 475 D HA -0.228 4.449 4.640 0.061 0.000 0.228 475 D C -0.669 175.842 176.300 0.352 0.000 1.147 475 D CA 0.803 54.939 54.000 0.226 0.000 0.757 475 D CB -0.607 40.312 40.800 0.199 0.000 1.091 475 D HN 0.456 nan 8.370 nan 0.000 0.429 476 L N 1.256 122.686 121.223 0.345 0.000 2.276 476 L HA 0.322 4.699 4.340 0.061 0.000 0.286 476 L C 0.649 177.715 176.870 0.326 0.000 1.061 476 L CA -0.640 54.444 54.840 0.407 0.000 0.807 476 L CB 0.578 42.791 42.059 0.256 0.000 1.177 476 L HN 0.044 nan 8.230 nan 0.000 0.429 477 Y N 0.000 120.391 120.300 0.152 0.000 2.660 477 Y HA 0.000 4.588 4.550 0.063 0.000 0.201 477 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 477 Y CB 0.000 38.487 38.460 0.044 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758