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 1q0p_1_A DATA FIRST_RESID 243 DATA SEQUENCE SMNIYLVLDG SDSIGASNFT GAKKSLVNLI EKVASYGVKP RYGLVTYATY DATA SEQUENCE PKIWVKVSEA DSSNADWVTK QLNEINYEDH KLKSGTNTKK ALQAVYSMMS DATA SEQUENCE WPDDVPPEGW NRTRHVIILM TDGLHNMGGD PITVIDEIRD LLYIGKDRKN DATA SEQUENCE PREDYLDVYV FGVGPLVNQV NINALASKKD NEQHVFKVKD XXXXXXXXXX DATA SEQUENCE XXXXXXXLS 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 243 S HA 0.000 nan 4.470 nan 0.000 0.327 243 S C 0.000 174.565 174.600 -0.058 0.000 1.055 243 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 243 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 244 M N 4.050 123.590 119.600 -0.099 0.000 2.433 244 M HA 0.616 5.097 4.480 0.000 0.000 0.290 244 M C -2.085 174.085 176.300 -0.217 0.000 1.173 244 M CA -0.429 54.785 55.300 -0.144 0.000 0.905 244 M CB 1.899 34.430 32.600 -0.116 0.000 1.692 244 M HN 0.661 nan 8.290 nan 0.000 0.462 245 N N 4.206 122.745 118.700 -0.269 0.000 2.314 245 N HA 0.634 5.375 4.740 0.000 0.000 0.294 245 N C -1.581 173.661 175.510 -0.448 0.000 1.029 245 N CA -0.241 52.571 53.050 -0.398 0.000 0.845 245 N CB 2.148 40.413 38.487 -0.370 0.000 1.321 245 N HN 0.630 nan 8.380 nan 0.000 0.481 246 I N 2.590 122.817 120.570 -0.572 0.000 2.418 246 I HA 0.292 4.463 4.170 0.000 0.000 0.287 246 I C -0.986 174.974 176.117 -0.262 0.000 1.008 246 I CA -0.776 60.335 61.300 -0.315 0.000 1.104 246 I CB 0.951 38.754 38.000 -0.328 0.000 1.264 246 I HN 0.355 nan 8.210 nan 0.000 0.438 247 Y N 6.433 126.837 120.300 0.174 0.000 2.369 247 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 247 Y C -0.107 175.917 175.900 0.206 0.000 0.961 247 Y CA -0.743 57.477 58.100 0.199 0.000 1.186 247 Y CB 0.864 39.434 38.460 0.183 0.000 1.139 247 Y HN 0.306 nan 8.280 nan 0.000 0.494 248 L N 5.033 126.446 121.223 0.316 0.000 2.260 248 L HA 0.540 4.881 4.340 0.000 0.000 0.289 248 L C -0.658 176.357 176.870 0.240 0.000 1.057 248 L CA -0.829 54.147 54.840 0.227 0.000 0.811 248 L CB 0.600 42.744 42.059 0.142 0.000 1.184 248 L HN 0.337 nan 8.230 nan 0.000 0.429 249 V N 5.123 125.180 119.914 0.239 0.000 2.407 249 V HA 0.363 4.483 4.120 0.000 0.000 0.291 249 V C -0.455 175.817 176.094 0.296 0.000 1.018 249 V CA -0.472 61.999 62.300 0.284 0.000 0.842 249 V CB 2.107 34.081 31.823 0.251 0.000 0.996 249 V HN 0.447 nan 8.190 nan 0.000 0.426 250 L N 4.227 125.631 121.223 0.301 0.000 2.319 250 L HA 0.619 4.959 4.340 0.000 0.000 0.281 250 L C -0.181 176.799 176.870 0.184 0.000 1.005 250 L CA -0.077 54.882 54.840 0.197 0.000 0.828 250 L CB 1.479 43.556 42.059 0.031 0.000 1.227 250 L HN 0.649 nan 8.230 nan 0.000 0.415 251 D N 3.413 123.827 120.400 0.022 0.000 2.401 251 D HA 0.216 4.856 4.640 0.000 0.000 0.254 251 D C 0.666 176.910 176.300 -0.094 0.000 1.192 251 D CA 0.462 54.169 54.000 -0.490 0.000 0.885 251 D CB 1.475 42.114 40.800 -0.268 0.000 1.147 251 D HN 0.779 nan 8.370 nan 0.000 0.478 252 G N 2.314 110.967 108.800 -0.246 0.000 3.899 252 G HA2 0.144 4.104 3.960 0.000 0.000 0.293 252 G HA3 0.144 4.104 3.960 0.000 0.000 0.293 252 G C 0.416 175.209 174.900 -0.179 0.000 1.054 252 G CA -0.137 44.909 45.100 -0.089 0.000 0.846 252 G HN 0.479 nan 8.290 nan 0.000 0.525 253 S N -0.790 114.821 115.700 -0.150 0.000 2.632 253 S HA 0.209 4.679 4.470 0.000 0.000 0.267 253 S C 0.765 175.385 174.600 0.034 0.000 1.276 253 S CA -0.387 57.753 58.200 -0.099 0.000 0.998 253 S CB 1.756 64.898 63.200 -0.097 0.000 0.953 253 S HN 0.036 nan 8.310 nan 0.000 0.547 254 D N 1.484 121.887 120.400 0.004 0.000 2.158 254 D HA -0.140 4.501 4.640 0.000 0.000 0.197 254 D C 2.255 178.618 176.300 0.105 0.000 0.995 254 D CA 1.893 55.934 54.000 0.069 0.000 0.846 254 D CB -0.587 40.221 40.800 0.013 0.000 0.941 254 D HN 0.761 nan 8.370 nan 0.000 0.456 255 S N 0.479 116.215 115.700 0.061 0.000 2.400 255 S HA -0.151 4.320 4.470 0.000 0.000 0.232 255 S C 2.082 176.717 174.600 0.058 0.000 1.025 255 S CA 0.541 58.772 58.200 0.050 0.000 0.993 255 S CB -0.270 62.951 63.200 0.035 0.000 0.808 255 S HN 0.139 nan 8.310 nan 0.000 0.478 256 I N 2.218 122.835 120.570 0.078 0.000 2.163 256 I HA 0.131 4.301 4.170 0.000 0.000 0.240 256 I C 1.698 177.805 176.117 -0.016 0.000 1.081 256 I CA 1.575 62.905 61.300 0.051 0.000 1.353 256 I CB -2.404 35.651 38.000 0.091 0.000 1.054 256 I HN 0.642 nan 8.210 nan 0.000 0.407 257 G N -0.410 108.368 108.800 -0.037 0.000 2.895 257 G HA2 0.032 3.993 3.960 0.000 0.000 0.686 257 G HA3 0.032 3.993 3.960 0.000 0.000 0.686 257 G C 0.734 175.302 174.900 -0.553 0.000 1.108 257 G CA 0.007 45.024 45.100 -0.138 0.000 0.761 257 G HN 0.501 nan 8.290 nan 0.000 0.611 258 A N 1.660 124.159 122.820 -0.535 0.000 1.892 258 A HA 0.020 4.340 4.320 0.000 0.000 0.218 258 A C 2.902 180.335 177.584 -0.252 0.000 1.188 258 A CA 3.212 54.918 52.037 -0.552 0.000 0.631 258 A CB -0.919 18.042 19.000 -0.065 0.000 0.822 258 A HN 2.175 nan 8.150 nan 0.000 0.447 259 S N 0.027 115.646 115.700 -0.135 0.000 2.353 259 S HA -0.210 4.260 4.470 0.000 0.000 0.222 259 S C 1.928 176.483 174.600 -0.076 0.000 1.035 259 S CA 1.757 59.913 58.200 -0.074 0.000 1.025 259 S CB -0.603 62.570 63.200 -0.045 0.000 0.902 259 S HN 0.676 nan 8.310 nan 0.000 0.440 260 N N 0.300 118.951 118.700 -0.083 0.000 2.309 260 N HA -0.040 4.700 4.740 0.000 0.000 0.182 260 N C 1.395 176.867 175.510 -0.063 0.000 1.018 260 N CA 0.913 53.928 53.050 -0.058 0.000 0.876 260 N CB -0.613 37.854 38.487 -0.034 0.000 0.972 260 N HN 0.537 nan 8.380 nan 0.000 0.434 261 F N 1.956 121.731 119.950 -0.291 0.000 2.146 261 F HA -0.084 4.444 4.527 0.001 0.000 0.298 261 F C 2.191 177.876 175.800 -0.191 0.000 1.096 261 F CA 1.121 58.952 58.000 -0.282 0.000 1.275 261 F CB -0.469 38.208 39.000 -0.538 0.000 1.008 261 F HN -0.091 nan 8.300 nan 0.000 0.480 262 T N -0.168 114.362 114.554 -0.039 0.000 2.788 262 T HA -0.100 4.250 4.350 0.000 0.000 0.268 262 T C 2.113 176.723 174.700 -0.150 0.000 1.044 262 T CA 1.319 63.368 62.100 -0.085 0.000 1.139 262 T CB -1.027 67.827 68.868 -0.023 0.000 0.867 262 T HN 0.468 nan 8.240 nan 0.000 0.454 263 G N 1.015 109.740 108.800 -0.125 0.000 2.402 263 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 263 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 263 G C 1.842 176.645 174.900 -0.162 0.000 1.162 263 G CA 0.826 45.857 45.100 -0.115 0.000 0.777 263 G HN 0.557 nan 8.290 nan 0.000 0.539 264 A N 0.896 123.592 122.820 -0.206 0.000 1.883 264 A HA -0.054 4.266 4.320 0.000 0.000 0.217 264 A C 2.282 179.676 177.584 -0.318 0.000 1.186 264 A CA 2.101 53.991 52.037 -0.246 0.000 0.624 264 A CB -0.443 18.399 19.000 -0.263 0.000 0.822 264 A HN 0.365 nan 8.150 nan 0.000 0.444 265 K N -0.545 119.605 120.400 -0.417 0.000 2.063 265 K HA -0.198 4.123 4.320 0.000 0.000 0.208 265 K C 2.241 178.680 176.600 -0.268 0.000 1.048 265 K CA 1.830 57.887 56.287 -0.384 0.000 0.928 265 K CB -0.164 32.089 32.500 -0.412 0.000 0.713 265 K HN 0.514 nan 8.250 nan 0.000 0.442 266 K N 0.516 120.785 120.400 -0.219 0.000 2.097 266 K HA -0.114 4.207 4.320 0.000 0.000 0.206 266 K C 1.970 178.465 176.600 -0.175 0.000 1.049 266 K CA 1.631 57.816 56.287 -0.171 0.000 0.933 266 K CB 0.074 32.496 32.500 -0.130 0.000 0.717 266 K HN -0.015 nan 8.250 nan 0.000 0.442 267 S N 1.087 116.670 115.700 -0.194 0.000 2.383 267 S HA -0.062 4.409 4.470 0.000 0.000 0.227 267 S C 1.764 176.209 174.600 -0.258 0.000 1.026 267 S CA 0.924 58.994 58.200 -0.215 0.000 0.981 267 S CB -0.126 62.928 63.200 -0.243 0.000 0.818 267 S HN 0.270 nan 8.310 nan 0.000 0.472 268 L N 0.891 121.953 121.223 -0.268 0.000 2.156 268 L HA -0.024 4.316 4.340 0.000 0.000 0.208 268 L C 2.236 178.973 176.870 -0.222 0.000 1.095 268 L CA 0.616 55.303 54.840 -0.254 0.000 0.770 268 L CB -0.515 41.397 42.059 -0.244 0.000 0.914 268 L HN 0.203 nan 8.230 nan 0.000 0.439 269 V N 0.051 119.839 119.914 -0.210 0.000 2.358 269 V HA -0.230 3.890 4.120 0.000 0.000 0.246 269 V C 2.181 178.180 176.094 -0.158 0.000 1.047 269 V CA 1.621 63.808 62.300 -0.188 0.000 1.035 269 V CB -0.549 31.173 31.823 -0.169 0.000 0.658 269 V HN 0.489 nan 8.190 nan 0.000 0.452 270 N N 0.146 118.756 118.700 -0.149 0.000 2.188 270 N HA -0.125 4.615 4.740 0.000 0.000 0.184 270 N C 1.708 177.145 175.510 -0.122 0.000 1.018 270 N CA 1.260 54.234 53.050 -0.125 0.000 0.858 270 N CB -0.446 37.972 38.487 -0.116 0.000 0.989 270 N HN 0.398 nan 8.380 nan 0.000 0.426 271 L N 1.514 122.649 121.223 -0.146 0.000 2.012 271 L HA -0.039 4.302 4.340 0.000 0.000 0.210 271 L C 1.950 178.784 176.870 -0.061 0.000 1.073 271 L CA 1.379 56.146 54.840 -0.122 0.000 0.748 271 L CB -0.677 41.280 42.059 -0.170 0.000 0.891 271 L HN 0.072 nan 8.230 nan 0.000 0.431 272 I N 0.014 120.530 120.570 -0.090 0.000 2.264 272 I HA -0.265 3.905 4.170 0.000 0.000 0.248 272 I C 2.886 178.981 176.117 -0.036 0.000 1.111 272 I CA 1.548 62.807 61.300 -0.069 0.000 1.382 272 I CB -0.973 36.873 38.000 -0.257 0.000 1.060 272 I HN 0.513 nan 8.210 nan 0.000 0.418 273 E N 1.428 121.582 120.200 -0.076 0.000 2.107 273 E HA -0.265 4.085 4.350 0.000 0.000 0.191 273 E C 2.051 178.597 176.600 -0.089 0.000 0.982 273 E CA 1.491 57.846 56.400 -0.074 0.000 0.809 273 E CB -0.449 29.198 29.700 -0.088 0.000 0.756 273 E HN 0.404 nan 8.360 nan 0.000 0.459 274 K N 0.452 120.798 120.400 -0.089 0.000 2.097 274 K HA -0.042 4.278 4.320 0.000 0.000 0.206 274 K C 2.009 178.552 176.600 -0.095 0.000 1.049 274 K CA 1.607 57.819 56.287 -0.125 0.000 0.933 274 K CB -0.612 31.849 32.500 -0.066 0.000 0.717 274 K HN 0.254 nan 8.250 nan 0.000 0.442 275 V N 1.017 120.959 119.914 0.047 0.000 2.270 275 V HA -0.170 3.951 4.120 0.000 0.000 0.245 275 V C 2.386 178.559 176.094 0.132 0.000 1.043 275 V CA 1.966 64.373 62.300 0.178 0.000 1.014 275 V CB -0.954 30.974 31.823 0.176 0.000 0.645 275 V HN 0.507 nan 8.190 nan 0.000 0.447 276 A N 0.483 123.342 122.820 0.064 0.000 2.024 276 A HA -0.203 4.117 4.320 0.000 0.000 0.220 276 A C 2.458 180.022 177.584 -0.034 0.000 1.164 276 A CA 1.984 54.045 52.037 0.039 0.000 0.643 276 A CB -0.704 18.314 19.000 0.030 0.000 0.806 276 A HN 0.694 nan 8.150 nan 0.000 0.451 277 S N -1.725 113.881 115.700 -0.156 0.000 2.507 277 S HA -0.101 4.369 4.470 0.000 0.000 0.235 277 S C 1.315 175.727 174.600 -0.313 0.000 0.988 277 S CA 0.910 58.948 58.200 -0.270 0.000 0.944 277 S CB -0.725 62.235 63.200 -0.399 0.000 0.762 277 S HN 0.650 nan 8.310 nan 0.000 0.526 278 Y N 1.240 121.538 120.300 -0.004 0.000 2.457 278 Y HA 0.374 4.924 4.550 0.000 0.000 0.263 278 Y C 1.723 177.621 175.900 -0.003 0.000 1.164 278 Y CA -0.167 57.930 58.100 -0.005 0.000 1.274 278 Y CB 0.105 38.560 38.460 -0.009 0.000 1.097 278 Y HN 0.404 nan 8.280 nan 0.000 0.523 279 G N 1.474 110.337 108.800 0.105 0.000 2.272 279 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 279 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 279 G C -0.276 174.667 174.900 0.071 0.000 1.067 279 G CA 0.335 45.477 45.100 0.070 0.000 0.902 279 G HN 0.336 nan 8.290 nan 0.000 0.500 280 V N -4.051 115.913 119.914 0.083 0.000 2.864 280 V HA 0.870 4.991 4.120 0.000 0.000 0.314 280 V C 0.103 176.225 176.094 0.045 0.000 1.073 280 V CA -1.620 60.712 62.300 0.054 0.000 0.956 280 V CB 2.237 34.091 31.823 0.052 0.000 1.023 280 V HN 0.136 nan 8.190 nan 0.000 0.435 281 K N 2.858 123.269 120.400 0.017 0.000 2.679 281 K HA 0.461 4.781 4.320 0.000 0.000 0.188 281 K C -2.711 173.865 176.600 -0.039 0.000 1.055 281 K CA -1.329 54.968 56.287 0.016 0.000 1.006 281 K CB 1.428 33.942 32.500 0.023 0.000 1.317 281 K HN 0.629 nan 8.250 nan 0.000 0.584 282 P HA 0.195 nan 4.420 nan 0.000 0.274 282 P C -0.598 176.541 177.300 -0.269 0.000 1.246 282 P CA -0.496 62.450 63.100 -0.257 0.000 0.795 282 P CB 0.753 32.181 31.700 -0.454 0.000 1.006 283 R N 0.883 121.233 120.500 -0.250 0.000 2.297 283 R HA 0.403 4.743 4.340 0.000 0.000 0.308 283 R C -0.513 175.627 176.300 -0.267 0.000 1.029 283 R CA -0.173 55.842 56.100 -0.142 0.000 0.929 283 R CB 0.302 30.553 30.300 -0.082 0.000 1.046 283 R HN 0.476 nan 8.270 nan 0.000 0.461 284 Y N -0.165 120.127 120.300 -0.014 0.000 2.419 284 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 284 Y C 0.974 176.883 175.900 0.014 0.000 1.162 284 Y CA -0.450 57.636 58.100 -0.024 0.000 1.174 284 Y CB 2.218 40.703 38.460 0.042 0.000 1.228 284 Y HN 0.640 nan 8.280 nan 0.000 0.473 285 G N 1.831 110.739 108.800 0.180 0.000 2.495 285 G HA2 0.587 4.547 3.960 0.000 0.000 0.318 285 G HA3 0.587 4.547 3.960 0.000 0.000 0.318 285 G C -2.354 172.722 174.900 0.292 0.000 1.257 285 G CA -0.603 44.644 45.100 0.244 0.000 0.962 285 G HN 0.450 nan 8.290 nan 0.000 0.483 286 L N 2.406 123.810 121.223 0.302 0.000 2.441 286 L HA 0.751 5.091 4.340 0.000 0.000 0.270 286 L C -1.131 175.982 176.870 0.404 0.000 0.973 286 L CA -0.660 54.355 54.840 0.292 0.000 0.842 286 L CB 2.008 44.191 42.059 0.207 0.000 1.239 286 L HN 0.358 nan 8.230 nan 0.000 0.406 287 V N 2.990 123.140 119.914 0.394 0.000 2.789 287 V HA 0.796 4.916 4.120 0.000 0.000 0.311 287 V C -0.139 176.257 176.094 0.504 0.000 1.073 287 V CA -0.221 62.356 62.300 0.462 0.000 0.921 287 V CB 2.424 34.449 31.823 0.337 0.000 1.009 287 V HN 0.859 nan 8.190 nan 0.000 0.426 288 T N 1.205 116.143 114.554 0.639 0.000 2.924 288 T HA 0.909 5.259 4.350 0.000 0.000 0.291 288 T C -0.986 174.036 174.700 0.537 0.000 1.045 288 T CA -0.683 61.755 62.100 0.565 0.000 1.015 288 T CB 2.111 71.389 68.868 0.683 0.000 1.103 288 T HN 1.070 nan 8.240 nan 0.000 0.496 289 Y N -1.105 119.205 120.300 0.017 0.000 2.656 289 Y HA 0.857 5.407 4.550 0.001 0.000 0.334 289 Y C -0.349 175.407 175.900 -0.240 0.000 1.179 289 Y CA -0.934 57.138 58.100 -0.046 0.000 1.050 289 Y CB 0.822 39.353 38.460 0.119 0.000 1.308 289 Y HN 0.995 nan 8.280 nan 0.000 0.456 290 A N 0.750 123.577 122.820 0.011 0.000 2.196 290 A HA 0.341 4.662 4.320 0.000 0.000 0.174 290 A C 0.979 178.634 177.584 0.119 0.000 1.272 290 A CA 0.374 52.386 52.037 -0.041 0.000 2.185 290 A CB -0.362 18.605 19.000 -0.054 0.000 2.596 290 A HN 0.768 nan 8.150 nan 0.000 1.043 291 T N -0.033 114.553 114.554 0.054 0.000 2.867 291 T HA 0.150 4.500 4.350 0.000 0.000 0.268 291 T C -0.147 174.319 174.700 -0.391 0.000 1.057 291 T CA 1.666 63.653 62.100 -0.188 0.000 1.136 291 T CB -0.422 68.284 68.868 -0.270 0.000 0.874 291 T HN 0.371 nan 8.240 nan 0.000 0.466 292 Y N 0.042 120.479 120.300 0.228 0.000 2.581 292 Y HA 0.471 5.022 4.550 0.001 0.000 0.345 292 Y C -2.586 173.519 175.900 0.342 0.000 1.036 292 Y CA -2.835 55.392 58.100 0.211 0.000 1.042 292 Y CB 1.828 40.362 38.460 0.123 0.000 1.289 292 Y HN -0.196 nan 8.280 nan 0.000 0.471 293 P HA 0.326 nan 4.420 nan 0.000 0.287 293 P C -1.671 175.812 177.300 0.305 0.000 1.279 293 P CA -0.861 62.482 63.100 0.406 0.000 0.867 293 P CB 2.341 34.190 31.700 0.249 0.000 1.127 294 K N 2.058 122.651 120.400 0.321 0.000 2.507 294 K HA 0.478 4.799 4.320 0.000 0.000 0.252 294 K C -0.872 175.738 176.600 0.016 0.000 0.943 294 K CA -0.656 55.656 56.287 0.042 0.000 0.808 294 K CB 0.923 33.361 32.500 -0.104 0.000 1.142 294 K HN 0.382 nan 8.250 nan 0.000 0.426 295 I N 5.368 125.903 120.570 -0.058 0.000 2.312 295 I HA 0.135 4.306 4.170 0.000 0.000 0.291 295 I C -0.007 176.084 176.117 -0.043 0.000 1.031 295 I CA -0.536 60.799 61.300 0.058 0.000 1.293 295 I CB 0.654 38.709 38.000 0.091 0.000 1.403 295 I HN 0.810 nan 8.210 nan 0.000 0.484 296 W N 5.058 126.436 121.300 0.130 0.000 2.576 296 W HA 0.177 4.837 4.660 -0.000 0.000 0.275 296 W C 0.243 176.825 176.519 0.106 0.000 1.241 296 W CA 0.245 57.647 57.345 0.095 0.000 1.328 296 W CB 0.140 29.639 29.460 0.066 0.000 1.092 296 W HN 0.141 nan 8.180 nan 0.000 0.586 297 V N 0.894 121.024 119.914 0.360 0.000 2.733 297 V HA 0.291 4.412 4.120 0.000 0.000 0.306 297 V C -0.420 175.846 176.094 0.287 0.000 1.084 297 V CA -1.640 60.859 62.300 0.330 0.000 0.905 297 V CB 2.047 34.070 31.823 0.333 0.000 1.010 297 V HN -0.232 nan 8.190 nan 0.000 0.424 298 K N 1.763 122.315 120.400 0.254 0.000 2.156 298 K HA 0.478 4.798 4.320 0.000 0.000 0.254 298 K C 1.034 177.749 176.600 0.193 0.000 0.950 298 K CA -0.611 55.803 56.287 0.212 0.000 0.849 298 K CB 2.311 34.911 32.500 0.166 0.000 1.100 298 K HN 0.569 nan 8.250 nan 0.000 0.434 299 V N -0.976 119.042 119.914 0.173 0.000 2.594 299 V HA -0.242 3.879 4.120 0.000 0.000 0.253 299 V C 1.846 177.998 176.094 0.097 0.000 1.069 299 V CA 2.044 64.411 62.300 0.112 0.000 1.082 299 V CB -0.779 31.086 31.823 0.069 0.000 0.680 299 V HN 0.843 nan 8.190 nan 0.000 0.469 300 S N -0.343 115.422 115.700 0.108 0.000 2.481 300 S HA -0.020 4.450 4.470 0.000 0.000 0.231 300 S C 0.793 175.427 174.600 0.056 0.000 0.996 300 S CA 0.191 58.439 58.200 0.080 0.000 0.942 300 S CB -0.757 62.493 63.200 0.084 0.000 0.768 300 S HN 0.802 nan 8.310 nan 0.000 0.520 301 E N 0.853 121.095 120.200 0.070 0.000 2.415 301 E HA 0.368 4.718 4.350 0.000 0.000 0.262 301 E C 1.432 178.004 176.600 -0.047 0.000 1.038 301 E CA 0.091 56.509 56.400 0.029 0.000 0.921 301 E CB 0.578 30.330 29.700 0.086 0.000 0.950 301 E HN 0.368 nan 8.360 nan 0.000 0.438 302 A N 4.058 126.813 122.820 -0.109 0.000 1.869 302 A HA -0.246 4.075 4.320 0.000 0.000 0.218 302 A C 1.318 178.764 177.584 -0.231 0.000 1.203 302 A CA 1.914 53.858 52.037 -0.155 0.000 0.638 302 A CB -0.292 18.604 19.000 -0.173 0.000 0.831 302 A HN 0.668 nan 8.150 nan 0.000 0.450 303 D N -0.007 120.107 120.400 -0.476 0.000 2.324 303 D HA 0.009 4.650 4.640 0.000 0.000 0.235 303 D C 1.851 177.999 176.300 -0.253 0.000 1.095 303 D CA 0.871 54.519 54.000 -0.587 0.000 0.871 303 D CB -0.141 39.823 40.800 -1.392 0.000 0.906 303 D HN 0.610 nan 8.370 nan 0.000 0.522 304 S N 0.403 116.070 115.700 -0.056 0.000 2.465 304 S HA -0.152 4.318 4.470 0.000 0.000 0.241 304 S C 1.784 176.528 174.600 0.239 0.000 1.000 304 S CA 1.068 59.393 58.200 0.209 0.000 0.964 304 S CB -0.266 63.035 63.200 0.168 0.000 0.763 304 S HN 0.182 nan 8.310 nan 0.000 0.512 305 S N 0.440 116.215 115.700 0.125 0.000 2.557 305 S HA 0.255 4.725 4.470 0.000 0.000 0.223 305 S C 0.265 174.958 174.600 0.155 0.000 0.969 305 S CA -0.642 57.638 58.200 0.134 0.000 0.927 305 S CB -0.431 62.795 63.200 0.043 0.000 0.806 305 S HN 0.465 nan 8.310 nan 0.000 0.489 306 N N 1.942 120.744 118.700 0.169 0.000 2.500 306 N HA 0.436 5.177 4.740 0.000 0.000 0.236 306 N C 1.034 176.674 175.510 0.217 0.000 1.022 306 N CA 0.260 53.406 53.050 0.160 0.000 0.935 306 N CB 1.277 39.838 38.487 0.123 0.000 1.147 306 N HN 0.252 nan 8.380 nan 0.000 0.512 307 A N 3.294 126.207 122.820 0.156 0.000 1.940 307 A HA -0.202 4.118 4.320 0.000 0.000 0.219 307 A C 1.910 179.509 177.584 0.026 0.000 1.176 307 A CA 2.475 54.557 52.037 0.076 0.000 0.631 307 A CB -1.059 17.982 19.000 0.069 0.000 0.814 307 A HN 0.739 nan 8.150 nan 0.000 0.446 308 D N -2.055 118.387 120.400 0.070 0.000 2.084 308 D HA -0.237 4.403 4.640 0.000 0.000 0.196 308 D C 1.822 178.169 176.300 0.078 0.000 0.985 308 D CA 1.477 55.507 54.000 0.050 0.000 0.826 308 D CB -0.833 40.006 40.800 0.065 0.000 0.978 308 D HN 0.726 nan 8.370 nan 0.000 0.456 309 W N 0.724 122.007 121.300 -0.029 0.000 2.338 309 W HA -0.111 4.549 4.660 0.001 0.000 0.304 309 W C 2.343 178.840 176.519 -0.037 0.000 1.212 309 W CA 2.047 59.382 57.345 -0.018 0.000 1.264 309 W CB -0.209 29.256 29.460 0.007 0.000 1.142 309 W HN 0.123 nan 8.180 nan 0.000 0.512 310 V N 0.056 120.040 119.914 0.116 0.000 2.307 310 V HA -0.332 3.788 4.120 0.000 0.000 0.245 310 V C 2.245 178.171 176.094 -0.280 0.000 1.045 310 V CA 2.459 64.683 62.300 -0.127 0.000 1.024 310 V CB -1.449 30.297 31.823 -0.127 0.000 0.651 310 V HN 0.166 nan 8.190 nan 0.000 0.449 311 T N -0.027 114.391 114.554 -0.227 0.000 2.778 311 T HA -0.238 4.113 4.350 0.000 0.000 0.269 311 T C 2.218 176.777 174.700 -0.235 0.000 1.050 311 T CA 2.218 64.181 62.100 -0.227 0.000 1.137 311 T CB -0.381 68.388 68.868 -0.165 0.000 0.860 311 T HN 0.697 nan 8.240 nan 0.000 0.468 312 K N 1.239 121.489 120.400 -0.250 0.000 2.057 312 K HA -0.041 4.279 4.320 0.000 0.000 0.206 312 K C 2.190 178.590 176.600 -0.334 0.000 1.050 312 K CA 1.072 57.202 56.287 -0.262 0.000 0.935 312 K CB -0.787 31.564 32.500 -0.247 0.000 0.715 312 K HN 0.324 nan 8.250 nan 0.000 0.439 313 Q N -0.260 119.253 119.800 -0.479 0.000 2.119 313 Q HA -0.058 4.283 4.340 0.000 0.000 0.201 313 Q C 2.194 177.974 176.000 -0.366 0.000 0.972 313 Q CA 1.278 56.819 55.803 -0.437 0.000 0.847 313 Q CB -0.448 27.963 28.738 -0.545 0.000 0.903 313 Q HN 0.482 nan 8.270 nan 0.000 0.433 314 L N 1.712 122.725 121.223 -0.349 0.000 1.994 314 L HA -0.123 4.217 4.340 0.000 0.000 0.208 314 L C 1.605 178.283 176.870 -0.320 0.000 1.071 314 L CA 1.807 56.438 54.840 -0.348 0.000 0.745 314 L CB -0.962 40.919 42.059 -0.298 0.000 0.892 314 L HN 0.091 nan 8.230 nan 0.000 0.431 315 N N 0.219 118.767 118.700 -0.253 0.000 2.348 315 N HA -0.186 4.555 4.740 0.000 0.000 0.185 315 N C 1.536 176.943 175.510 -0.173 0.000 1.019 315 N CA 1.266 54.201 53.050 -0.193 0.000 0.880 315 N CB -0.179 38.216 38.487 -0.155 0.000 0.965 315 N HN 0.599 nan 8.380 nan 0.000 0.437 316 E N 0.004 120.081 120.200 -0.206 0.000 2.502 316 E HA 0.077 4.427 4.350 0.000 0.000 0.194 316 E C 0.153 176.630 176.600 -0.205 0.000 1.062 316 E CA -0.039 56.265 56.400 -0.160 0.000 0.867 316 E CB 0.326 29.952 29.700 -0.124 0.000 0.888 316 E HN 0.354 nan 8.360 nan 0.000 0.510 317 I N 2.566 122.929 120.570 -0.345 0.000 2.416 317 I HA 0.041 4.211 4.170 0.000 0.000 0.288 317 I C 0.110 176.208 176.117 -0.033 0.000 1.051 317 I CA -0.230 60.824 61.300 -0.411 0.000 1.375 317 I CB 0.554 38.157 38.000 -0.660 0.000 1.407 317 I HN -0.079 nan 8.210 nan 0.000 0.516 318 N N 5.121 123.863 118.700 0.070 0.000 2.362 318 N HA 0.082 4.823 4.740 0.000 0.000 0.298 318 N C 0.425 176.012 175.510 0.127 0.000 1.048 318 N CA -0.578 52.556 53.050 0.142 0.000 0.858 318 N CB 1.575 40.115 38.487 0.089 0.000 1.218 318 N HN 0.521 nan 8.380 nan 0.000 0.488 319 Y N 1.933 122.158 120.300 -0.124 0.000 2.384 319 Y HA -0.157 4.392 4.550 -0.001 0.000 0.289 319 Y C 1.451 177.177 175.900 -0.289 0.000 1.152 319 Y CA 1.805 59.545 58.100 -0.600 0.000 1.258 319 Y CB 0.245 38.368 38.460 -0.561 0.000 0.979 319 Y HN 0.496 nan 8.280 nan 0.000 0.549 320 E N -0.715 119.402 120.200 -0.138 0.000 2.318 320 E HA -0.036 4.315 4.350 0.000 0.000 0.193 320 E C 1.784 178.345 176.600 -0.064 0.000 0.998 320 E CA 0.927 57.233 56.400 -0.157 0.000 0.859 320 E CB -0.955 28.710 29.700 -0.058 0.000 0.812 320 E HN 0.756 nan 8.360 nan 0.000 0.492 321 D N 0.914 121.333 120.400 0.031 0.000 2.407 321 D HA -0.125 4.515 4.640 0.000 0.000 0.234 321 D C 0.209 176.594 176.300 0.142 0.000 1.029 321 D CA 0.684 54.763 54.000 0.131 0.000 0.937 321 D CB -0.831 40.135 40.800 0.275 0.000 0.882 321 D HN 0.136 nan 8.370 nan 0.000 0.531 322 H N -2.151 116.911 119.070 -0.014 0.000 2.495 322 H HA 0.567 5.123 4.556 0.000 0.000 0.348 322 H C 1.270 176.571 175.328 -0.045 0.000 1.113 322 H CA 0.194 56.242 56.048 -0.000 0.000 1.195 322 H CB 2.013 31.760 29.762 -0.024 0.000 1.521 322 H HN 0.177 nan 8.280 nan 0.000 0.509 323 K N 3.107 123.475 120.400 -0.054 0.000 2.046 323 K HA 0.085 4.405 4.320 0.000 0.000 0.197 323 K C 0.680 177.323 176.600 0.073 0.000 1.038 323 K CA 0.899 57.191 56.287 0.008 0.000 1.022 323 K CB -1.104 31.393 32.500 -0.005 0.000 1.283 323 K HN 0.647 nan 8.250 nan 0.000 0.496 324 L N 2.243 123.537 121.223 0.118 0.000 2.737 324 L HA -0.006 4.334 4.340 0.000 0.000 0.288 324 L C 1.080 177.999 176.870 0.080 0.000 1.185 324 L CA 0.306 55.204 54.840 0.098 0.000 1.127 324 L CB -0.255 41.882 42.059 0.131 0.000 1.432 324 L HN 0.504 nan 8.230 nan 0.000 0.449 325 K N 0.231 120.641 120.400 0.016 0.000 2.458 325 K HA -0.003 4.318 4.320 0.000 0.000 0.194 325 K C 1.649 178.229 176.600 -0.033 0.000 1.024 325 K CA 0.501 56.765 56.287 -0.039 0.000 1.108 325 K CB 0.208 32.620 32.500 -0.146 0.000 0.846 325 K HN 0.610 nan 8.250 nan 0.000 0.518 326 S N -0.104 115.589 115.700 -0.012 0.000 2.603 326 S HA 0.069 4.539 4.470 0.000 0.000 0.220 326 S C 0.827 175.423 174.600 -0.007 0.000 0.967 326 S CA -0.286 57.908 58.200 -0.009 0.000 0.920 326 S CB 0.363 63.560 63.200 -0.004 0.000 0.773 326 S HN 0.225 nan 8.310 nan 0.000 0.529 327 G N -0.319 108.475 108.800 -0.009 0.000 2.574 327 G HA2 0.577 4.538 3.960 0.000 0.000 0.299 327 G HA3 0.577 4.538 3.960 0.000 0.000 0.299 327 G C -1.443 173.463 174.900 0.009 0.000 1.298 327 G CA -0.662 44.432 45.100 -0.009 0.000 0.952 327 G HN 0.103 nan 8.290 nan 0.000 0.477 328 T N 1.453 116.036 114.554 0.048 0.000 2.930 328 T HA 0.302 4.652 4.350 0.000 0.000 0.313 328 T C -0.528 174.291 174.700 0.198 0.000 1.019 328 T CA -0.640 61.535 62.100 0.125 0.000 1.004 328 T CB 0.877 69.819 68.868 0.123 0.000 0.987 328 T HN 0.436 nan 8.240 nan 0.000 0.456 329 N N 2.284 121.125 118.700 0.235 0.000 2.898 329 N HA 0.169 4.909 4.740 0.000 0.000 0.245 329 N C 1.017 176.577 175.510 0.084 0.000 1.185 329 N CA -0.265 52.864 53.050 0.133 0.000 0.879 329 N CB 1.068 39.565 38.487 0.017 0.000 1.157 329 N HN 0.400 nan 8.380 nan 0.000 0.503 330 T N 1.221 115.817 114.554 0.071 0.000 2.867 330 T HA -0.130 4.220 4.350 0.000 0.000 0.268 330 T C 1.722 176.258 174.700 -0.274 0.000 1.057 330 T CA 1.086 63.069 62.100 -0.194 0.000 1.136 330 T CB 0.278 69.121 68.868 -0.041 0.000 0.874 330 T HN 0.495 nan 8.240 nan 0.000 0.466 331 K N 1.276 121.558 120.400 -0.197 0.000 2.032 331 K HA -0.129 4.191 4.320 0.000 0.000 0.209 331 K C 2.198 178.712 176.600 -0.144 0.000 1.048 331 K CA 1.385 57.569 56.287 -0.171 0.000 0.927 331 K CB -0.030 32.388 32.500 -0.137 0.000 0.712 331 K HN 0.193 nan 8.250 nan 0.000 0.441 332 K N -0.109 120.225 120.400 -0.110 0.000 2.097 332 K HA -0.107 4.214 4.320 0.000 0.000 0.206 332 K C 2.121 178.666 176.600 -0.092 0.000 1.049 332 K CA 1.142 57.392 56.287 -0.061 0.000 0.933 332 K CB -0.124 32.382 32.500 0.011 0.000 0.717 332 K HN 0.246 nan 8.250 nan 0.000 0.442 333 A N 1.288 123.959 122.820 -0.250 0.000 1.902 333 A HA -0.123 4.197 4.320 0.000 0.000 0.217 333 A C 2.058 179.530 177.584 -0.186 0.000 1.181 333 A CA 1.230 53.069 52.037 -0.330 0.000 0.623 333 A CB -0.533 17.816 19.000 -1.085 0.000 0.818 333 A HN 0.159 nan 8.150 nan 0.000 0.443 334 L N -1.031 120.078 121.223 -0.191 0.000 2.156 334 L HA -0.184 4.157 4.340 0.000 0.000 0.208 334 L C 2.741 179.581 176.870 -0.050 0.000 1.095 334 L CA 1.087 55.862 54.840 -0.107 0.000 0.770 334 L CB -0.543 41.448 42.059 -0.112 0.000 0.914 334 L HN 0.476 nan 8.230 nan 0.000 0.439 335 Q N -0.071 119.696 119.800 -0.055 0.000 2.226 335 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 335 Q C 2.437 178.470 176.000 0.055 0.000 0.975 335 Q CA 1.370 57.167 55.803 -0.010 0.000 0.866 335 Q CB -0.187 28.523 28.738 -0.047 0.000 0.915 335 Q HN 0.556 nan 8.270 nan 0.000 0.440 336 A N 0.254 123.095 122.820 0.035 0.000 1.933 336 A HA -0.130 4.190 4.320 0.000 0.000 0.218 336 A C 2.287 179.913 177.584 0.071 0.000 1.175 336 A CA 1.201 53.279 52.037 0.068 0.000 0.628 336 A CB -0.555 18.496 19.000 0.085 0.000 0.814 336 A HN 0.210 nan 8.150 nan 0.000 0.444 337 V N -1.516 118.414 119.914 0.027 0.000 2.358 337 V HA -0.262 3.858 4.120 0.000 0.000 0.246 337 V C 2.311 178.339 176.094 -0.110 0.000 1.047 337 V CA 2.018 64.277 62.300 -0.067 0.000 1.035 337 V CB -0.988 30.727 31.823 -0.181 0.000 0.658 337 V HN 0.712 nan 8.190 nan 0.000 0.452 338 Y N 2.066 122.272 120.300 -0.156 0.000 2.128 338 Y HA -0.323 4.227 4.550 0.001 0.000 0.284 338 Y C 2.899 178.734 175.900 -0.109 0.000 1.154 338 Y CA 2.141 60.147 58.100 -0.157 0.000 1.149 338 Y CB -0.412 37.964 38.460 -0.142 0.000 0.976 338 Y HN 0.392 nan 8.280 nan 0.000 0.505 339 S N -0.128 115.625 115.700 0.088 0.000 2.383 339 S HA -0.324 4.146 4.470 0.000 0.000 0.229 339 S C 2.081 176.665 174.600 -0.027 0.000 1.030 339 S CA 1.732 59.952 58.200 0.033 0.000 1.002 339 S CB -0.825 62.423 63.200 0.079 0.000 0.829 339 S HN 0.633 nan 8.310 nan 0.000 0.467 340 M N 0.166 119.777 119.600 0.018 0.000 2.374 340 M HA 0.131 4.611 4.480 0.000 0.000 0.264 340 M C 1.849 178.199 176.300 0.084 0.000 1.067 340 M CA 1.235 56.596 55.300 0.102 0.000 1.103 340 M CB -0.307 32.437 32.600 0.240 0.000 1.402 340 M HN 0.416 nan 8.290 nan 0.000 0.444 341 M N -1.302 118.239 119.600 -0.097 0.000 2.509 341 M HA 0.058 4.539 4.480 0.000 0.000 0.250 341 M C 0.503 176.667 176.300 -0.227 0.000 1.132 341 M CA -0.112 55.105 55.300 -0.139 0.000 1.080 341 M CB 0.184 32.565 32.600 -0.366 0.000 1.408 341 M HN -0.078 nan 8.290 nan 0.000 0.484 342 S N 0.863 116.382 115.700 -0.302 0.000 2.554 342 S HA -0.055 4.415 4.470 0.000 0.000 0.290 342 S C -0.568 174.009 174.600 -0.039 0.000 1.309 342 S CA 0.086 58.103 58.200 -0.306 0.000 1.047 342 S CB 0.205 63.300 63.200 -0.174 0.000 0.828 342 S HN 0.259 nan 8.310 nan 0.000 0.509 343 W N 2.455 123.687 121.300 -0.113 0.000 2.272 343 W HA 0.332 4.992 4.660 0.001 0.000 0.318 343 W C -1.743 174.748 176.519 -0.047 0.000 1.255 343 W CA -2.388 54.908 57.345 -0.081 0.000 1.200 343 W CB -1.141 28.250 29.460 -0.116 0.000 1.170 343 W HN 0.570 nan 8.180 nan 0.000 0.549 344 P HA -0.092 nan 4.420 nan 0.000 0.216 344 P C 0.161 177.518 177.300 0.094 0.000 1.153 344 P CA 1.602 64.769 63.100 0.113 0.000 0.844 344 P CB 0.451 32.201 31.700 0.083 0.000 0.787 345 D N -0.853 119.600 120.400 0.089 0.000 3.008 345 D HA 0.062 4.702 4.640 0.000 0.000 0.312 345 D C -0.075 176.265 176.300 0.067 0.000 1.361 345 D CA -0.049 53.984 54.000 0.055 0.000 0.858 345 D CB 0.156 40.965 40.800 0.014 0.000 1.098 345 D HN -0.004 nan 8.370 nan 0.000 0.482 346 D N -0.188 120.299 120.400 0.146 0.000 2.955 346 D HA -0.219 4.421 4.640 0.000 0.000 0.205 346 D C -0.008 176.429 176.300 0.228 0.000 1.104 346 D CA 1.507 55.629 54.000 0.203 0.000 1.005 346 D CB -0.394 40.469 40.800 0.105 0.000 1.123 346 D HN 0.349 nan 8.370 nan 0.000 0.407 347 V N -4.836 115.065 119.914 -0.021 0.000 2.864 347 V HA 0.817 4.937 4.120 0.000 0.000 0.314 347 V C -2.561 172.941 176.094 -0.986 0.000 1.073 347 V CA -2.104 59.935 62.300 -0.434 0.000 0.956 347 V CB 1.922 33.572 31.823 -0.289 0.000 1.023 347 V HN -0.191 nan 8.190 nan 0.000 0.435 348 P HA 0.235 nan 4.420 nan 0.000 0.262 348 P C -2.581 174.301 177.300 -0.698 0.000 1.182 348 P CA -0.110 61.882 63.100 -1.848 0.000 0.761 348 P CB -0.337 30.133 31.700 -2.051 0.000 0.795 349 P HA 0.066 nan 4.420 nan 0.000 0.272 349 P C -0.376 176.981 177.300 0.094 0.000 1.230 349 P CA -0.172 62.894 63.100 -0.057 0.000 0.788 349 P CB 0.334 32.060 31.700 0.043 0.000 0.949 350 E N 1.360 121.591 120.200 0.051 0.000 2.480 350 E HA 0.227 4.577 4.350 0.000 0.000 0.258 350 E C 1.145 177.772 176.600 0.046 0.000 0.984 350 E CA 1.342 57.771 56.400 0.049 0.000 0.930 350 E CB -0.976 28.731 29.700 0.012 0.000 0.936 350 E HN 0.692 nan 8.360 nan 0.000 0.466 351 G N 5.018 113.809 108.800 -0.015 0.000 2.148 351 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 351 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 351 G C 0.862 175.691 174.900 -0.120 0.000 0.981 351 G CA 0.545 45.586 45.100 -0.098 0.000 0.670 351 G HN 0.779 nan 8.290 nan 0.000 0.528 352 W N 1.794 123.059 121.300 -0.059 0.000 2.350 352 W HA -0.171 4.489 4.660 0.000 0.000 0.289 352 W C 1.425 177.932 176.519 -0.021 0.000 1.215 352 W CA 1.384 58.719 57.345 -0.017 0.000 1.236 352 W CB -1.029 28.393 29.460 -0.063 0.000 1.130 352 W HN 0.505 nan 8.180 nan 0.000 0.541 353 N N 1.524 119.411 118.700 -1.356 0.000 2.515 353 N HA -0.102 4.638 4.740 0.000 0.000 0.185 353 N C 1.342 176.364 175.510 -0.814 0.000 1.109 353 N CA 0.541 52.746 53.050 -1.408 0.000 0.903 353 N CB -0.714 36.747 38.487 -1.710 0.000 0.969 353 N HN 0.268 nan 8.380 nan 0.000 0.450 354 R N -0.368 119.879 120.500 -0.422 0.000 2.290 354 R HA 0.205 4.545 4.340 0.000 0.000 0.197 354 R C -0.020 176.320 176.300 0.067 0.000 0.913 354 R CA 0.188 56.207 56.100 -0.135 0.000 1.040 354 R CB 0.433 30.673 30.300 -0.099 0.000 0.992 354 R HN 0.060 nan 8.270 nan 0.000 0.500 355 T N 1.592 116.167 114.554 0.034 0.000 2.794 355 T HA 0.258 4.609 4.350 0.000 0.000 0.296 355 T C 0.067 174.831 174.700 0.106 0.000 0.949 355 T CA -0.256 61.863 62.100 0.031 0.000 1.101 355 T CB 1.039 69.888 68.868 -0.030 0.000 0.905 355 T HN 0.052 nan 8.240 nan 0.000 0.516 356 R N 2.549 123.079 120.500 0.050 0.000 2.357 356 R HA 0.276 4.616 4.340 0.000 0.000 0.296 356 R C -0.133 176.111 176.300 -0.093 0.000 1.052 356 R CA -0.605 55.551 56.100 0.093 0.000 0.988 356 R CB 0.607 30.918 30.300 0.018 0.000 1.025 356 R HN 0.666 nan 8.270 nan 0.000 0.469 357 H N 1.886 121.115 119.070 0.265 0.000 2.481 357 H HA 0.304 4.860 4.556 0.000 0.000 0.333 357 H C -0.780 174.737 175.328 0.315 0.000 1.066 357 H CA -0.591 55.664 56.048 0.345 0.000 1.209 357 H CB 1.949 31.941 29.762 0.383 0.000 1.445 357 H HN 0.175 nan 8.280 nan 0.000 0.488 358 V N 6.056 126.227 119.914 0.427 0.000 2.443 358 V HA 0.270 4.390 4.120 0.000 0.000 0.293 358 V C 0.251 176.639 176.094 0.490 0.000 1.021 358 V CA -0.548 61.990 62.300 0.397 0.000 0.848 358 V CB 1.681 33.684 31.823 0.301 0.000 0.998 358 V HN 0.595 nan 8.190 nan 0.000 0.424 359 I N 5.772 126.609 120.570 0.444 0.000 2.359 359 I HA 0.482 4.652 4.170 0.000 0.000 0.294 359 I C -0.491 175.875 176.117 0.415 0.000 0.987 359 I CA -0.360 61.184 61.300 0.407 0.000 1.225 359 I CB 1.644 39.790 38.000 0.242 0.000 1.366 359 I HN 0.452 nan 8.210 nan 0.000 0.466 360 I N 7.409 128.203 120.570 0.372 0.000 2.405 360 I HA 0.238 4.408 4.170 0.000 0.000 0.280 360 I C -0.820 175.481 176.117 0.306 0.000 1.027 360 I CA -0.548 60.971 61.300 0.364 0.000 1.161 360 I CB 1.500 39.635 38.000 0.225 0.000 1.300 360 I HN 0.334 nan 8.210 nan 0.000 0.463 361 L N 8.254 129.688 121.223 0.350 0.000 2.272 361 L HA 0.559 4.899 4.340 0.000 0.000 0.289 361 L C -0.524 176.546 176.870 0.333 0.000 1.032 361 L CA -0.171 54.851 54.840 0.303 0.000 0.810 361 L CB 1.047 43.259 42.059 0.256 0.000 1.205 361 L HN 0.407 nan 8.230 nan 0.000 0.422 362 M N 5.239 125.000 119.600 0.270 0.000 2.044 362 M HA 0.466 4.947 4.480 0.000 0.000 0.333 362 M C -0.164 176.267 176.300 0.218 0.000 1.004 362 M CA -0.146 55.292 55.300 0.230 0.000 0.954 362 M CB 0.414 33.073 32.600 0.097 0.000 1.468 362 M HN 0.714 nan 8.290 nan 0.000 0.414 363 T N 0.463 115.148 114.554 0.217 0.000 2.792 363 T HA 0.394 4.744 4.350 0.000 0.000 0.303 363 T C -0.560 174.231 174.700 0.152 0.000 1.310 363 T CA -0.473 61.740 62.100 0.188 0.000 1.007 363 T CB 1.530 70.555 68.868 0.262 0.000 1.335 363 T HN 0.722 nan 8.240 nan 0.000 0.504 364 D N -0.231 120.243 120.400 0.124 0.000 2.349 364 D HA 0.285 4.925 4.640 0.000 0.000 0.214 364 D C 1.478 177.841 176.300 0.105 0.000 1.063 364 D CA 0.743 54.803 54.000 0.100 0.000 0.847 364 D CB -0.290 40.553 40.800 0.072 0.000 0.933 364 D HN 1.147 nan 8.370 nan 0.000 0.513 365 G N 0.667 109.553 108.800 0.143 0.000 2.168 365 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 365 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 365 G C 0.375 175.363 174.900 0.147 0.000 0.977 365 G CA 0.367 45.564 45.100 0.161 0.000 0.659 365 G HN 0.441 nan 8.290 nan 0.000 0.533 366 L N 3.154 124.442 121.223 0.109 0.000 2.934 366 L HA 0.247 4.587 4.340 0.000 0.000 0.233 366 L C 1.453 178.355 176.870 0.055 0.000 1.358 366 L CA -0.842 54.022 54.840 0.040 0.000 1.233 366 L CB -0.593 41.481 42.059 0.026 0.000 1.594 366 L HN 0.489 nan 8.230 nan 0.000 0.439 367 H N 0.429 119.543 119.070 0.073 0.000 2.790 367 H HA 0.077 4.634 4.556 0.002 0.000 0.358 367 H C -0.158 175.196 175.328 0.043 0.000 1.103 367 H CA 0.038 56.131 56.048 0.076 0.000 1.426 367 H CB 0.783 30.593 29.762 0.081 0.000 1.424 367 H HN 0.453 nan 8.280 nan 0.000 0.599 368 N N 1.988 120.734 118.700 0.077 0.000 2.081 368 N HA 0.175 4.916 4.740 0.000 0.000 0.230 368 N C -0.710 174.825 175.510 0.041 0.000 1.351 368 N CA -0.304 52.745 53.050 -0.001 0.000 0.840 368 N CB 0.804 39.284 38.487 -0.013 0.000 1.189 368 N HN 0.521 nan 8.380 nan 0.000 0.503 369 M N -1.142 118.514 119.600 0.095 0.000 2.520 369 M HA 0.567 5.047 4.480 0.000 0.000 0.283 369 M C 0.186 176.531 176.300 0.074 0.000 1.237 369 M CA -0.431 54.902 55.300 0.054 0.000 0.885 369 M CB 2.696 35.296 32.600 0.000 0.000 1.727 369 M HN 0.090 nan 8.290 nan 0.000 0.468 370 G N 0.511 109.331 108.800 0.035 0.000 2.217 370 G HA2 0.065 4.025 3.960 0.000 0.000 0.246 370 G HA3 0.065 4.025 3.960 0.000 0.000 0.246 370 G C 0.472 175.378 174.900 0.009 0.000 0.990 370 G CA 0.099 45.205 45.100 0.010 0.000 0.627 370 G HN 1.786 nan 8.290 nan 0.000 0.522 371 G N -0.445 108.393 108.800 0.063 0.000 2.728 371 G HA2 0.233 4.193 3.960 0.000 0.000 0.294 371 G HA3 0.233 4.193 3.960 0.000 0.000 0.294 371 G C -0.535 174.365 174.900 0.000 0.000 1.342 371 G CA 0.572 45.704 45.100 0.054 0.000 0.866 371 G HN 1.274 nan 8.290 nan 0.000 0.534 372 D N 1.189 121.588 120.400 -0.001 0.000 2.382 372 D HA 0.306 4.946 4.640 0.000 0.000 0.259 372 D C -0.111 176.086 176.300 -0.170 0.000 1.224 372 D CA -1.126 52.831 54.000 -0.072 0.000 0.894 372 D CB 1.220 42.016 40.800 -0.006 0.000 1.127 372 D HN 0.133 nan 8.370 nan 0.000 0.487 373 P HA -0.038 nan 4.420 nan 0.000 0.233 373 P C 1.731 178.948 177.300 -0.140 0.000 1.167 373 P CA 0.392 63.358 63.100 -0.225 0.000 0.770 373 P CB 0.324 31.855 31.700 -0.281 0.000 0.837 374 I N 0.849 121.354 120.570 -0.108 0.000 2.454 374 I HA -0.203 3.968 4.170 0.000 0.000 0.254 374 I C 2.489 178.562 176.117 -0.073 0.000 1.156 374 I CA 2.024 63.280 61.300 -0.073 0.000 1.433 374 I CB -1.209 36.761 38.000 -0.048 0.000 1.082 374 I HN 0.108 nan 8.210 nan 0.000 0.432 375 T N -1.496 113.009 114.554 -0.083 0.000 2.833 375 T HA -0.092 4.258 4.350 0.000 0.000 0.269 375 T C 1.762 176.396 174.700 -0.109 0.000 1.054 375 T CA 1.127 63.175 62.100 -0.087 0.000 1.135 375 T CB -0.744 68.071 68.868 -0.088 0.000 0.869 375 T HN 0.179 nan 8.240 nan 0.000 0.466 376 V N 1.506 121.348 119.914 -0.120 0.000 2.453 376 V HA -0.033 4.087 4.120 0.000 0.000 0.247 376 V C 2.727 178.769 176.094 -0.087 0.000 1.048 376 V CA 0.846 63.063 62.300 -0.138 0.000 1.049 376 V CB -0.621 31.121 31.823 -0.135 0.000 0.672 376 V HN 0.422 nan 8.190 nan 0.000 0.457 377 I N 0.523 121.052 120.570 -0.069 0.000 2.286 377 I HA -0.196 3.974 4.170 0.000 0.000 0.248 377 I C 2.269 178.364 176.117 -0.036 0.000 1.115 377 I CA 1.627 62.900 61.300 -0.044 0.000 1.392 377 I CB -1.177 36.797 38.000 -0.044 0.000 1.065 377 I HN 0.357 nan 8.210 nan 0.000 0.418 378 D N 0.728 121.098 120.400 -0.050 0.000 2.144 378 D HA -0.169 4.472 4.640 0.000 0.000 0.199 378 D C 2.084 178.361 176.300 -0.037 0.000 0.984 378 D CA 1.022 54.997 54.000 -0.042 0.000 0.834 378 D CB -0.076 40.694 40.800 -0.050 0.000 0.955 378 D HN 0.469 nan 8.370 nan 0.000 0.465 379 E N 0.218 120.376 120.200 -0.070 0.000 2.106 379 E HA -0.072 4.278 4.350 0.000 0.000 0.192 379 E C 2.302 178.951 176.600 0.082 0.000 0.984 379 E CA 0.328 56.680 56.400 -0.081 0.000 0.806 379 E CB 0.057 29.573 29.700 -0.307 0.000 0.750 379 E HN 0.291 nan 8.360 nan 0.000 0.458 380 I N 0.814 121.446 120.570 0.102 0.000 2.252 380 I HA -0.266 3.904 4.170 0.000 0.000 0.245 380 I C 2.406 178.550 176.117 0.045 0.000 1.102 380 I CA 1.120 62.487 61.300 0.112 0.000 1.385 380 I CB -0.148 37.871 38.000 0.032 0.000 1.064 380 I HN 0.006 nan 8.210 nan 0.000 0.414 381 R N 0.573 121.093 120.500 0.034 0.000 2.096 381 R HA -0.167 4.173 4.340 0.000 0.000 0.235 381 R C 1.869 178.207 176.300 0.063 0.000 1.127 381 R CA 1.517 57.643 56.100 0.043 0.000 0.968 381 R CB -0.349 29.961 30.300 0.016 0.000 0.861 381 R HN 0.369 nan 8.270 nan 0.000 0.440 382 D N 0.739 121.169 120.400 0.051 0.000 2.097 382 D HA -0.158 4.482 4.640 0.000 0.000 0.195 382 D C 1.827 178.186 176.300 0.098 0.000 0.989 382 D CA 0.909 54.949 54.000 0.067 0.000 0.827 382 D CB -0.258 40.561 40.800 0.032 0.000 0.966 382 D HN 0.055 nan 8.370 nan 0.000 0.456 383 L N 0.439 121.693 121.223 0.051 0.000 2.083 383 L HA -0.078 4.262 4.340 0.000 0.000 0.209 383 L C 1.926 178.845 176.870 0.081 0.000 1.083 383 L CA 1.318 56.131 54.840 -0.044 0.000 0.752 383 L CB -0.178 41.755 42.059 -0.210 0.000 0.899 383 L HN 0.006 nan 8.230 nan 0.000 0.433 384 L N -1.832 119.472 121.223 0.134 0.000 2.591 384 L HA -0.005 4.335 4.340 0.000 0.000 0.228 384 L C 0.246 177.395 176.870 0.465 0.000 1.133 384 L CA -0.198 54.814 54.840 0.287 0.000 0.880 384 L CB -0.337 41.840 42.059 0.197 0.000 1.033 384 L HN 0.251 nan 8.230 nan 0.000 0.450 385 Y N 0.991 121.405 120.300 0.189 0.000 3.125 385 Y HA -0.254 4.297 4.550 0.000 0.000 0.200 385 Y C -0.165 175.845 175.900 0.184 0.000 1.373 385 Y CA -0.221 57.998 58.100 0.198 0.000 1.180 385 Y CB -1.618 37.029 38.460 0.312 0.000 1.381 385 Y HN 0.101 nan 8.280 nan 0.000 0.501 386 I N 0.690 121.308 120.570 0.080 0.000 2.377 386 I HA 0.486 4.656 4.170 0.000 0.000 0.293 386 I C 1.276 177.360 176.117 -0.054 0.000 0.987 386 I CA -0.050 61.275 61.300 0.041 0.000 1.185 386 I CB 1.535 39.599 38.000 0.107 0.000 1.341 386 I HN 0.463 nan 8.210 nan 0.000 0.455 387 G N 4.646 113.400 108.800 -0.077 0.000 2.176 387 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 387 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 387 G C 0.820 175.630 174.900 -0.149 0.000 1.024 387 G CA 0.005 45.054 45.100 -0.086 0.000 0.755 387 G HN 0.583 nan 8.290 nan 0.000 0.507 388 K N -0.192 120.026 120.400 -0.303 0.000 2.273 388 K HA 0.119 4.440 4.320 0.000 0.000 0.206 388 K C 0.606 177.034 176.600 -0.287 0.000 1.072 388 K CA 0.312 56.369 56.287 -0.382 0.000 0.953 388 K CB -0.037 31.972 32.500 -0.820 0.000 1.043 388 K HN 0.351 nan 8.250 nan 0.000 0.477 389 D N 2.157 122.351 120.400 -0.344 0.000 2.339 389 D HA 0.013 4.653 4.640 0.000 0.000 0.241 389 D C 1.093 177.367 176.300 -0.044 0.000 1.183 389 D CA -0.100 53.848 54.000 -0.087 0.000 0.859 389 D CB 0.942 41.766 40.800 0.040 0.000 1.067 389 D HN 0.100 nan 8.370 nan 0.000 0.484 390 R N 3.147 123.637 120.500 -0.016 0.000 2.241 390 R HA -0.068 4.272 4.340 0.000 0.000 0.224 390 R C 0.856 177.160 176.300 0.008 0.000 1.101 390 R CA 1.105 57.201 56.100 -0.007 0.000 0.995 390 R CB 0.053 30.353 30.300 -0.001 0.000 0.870 390 R HN 0.212 nan 8.270 nan 0.000 0.463 391 K N -0.336 120.077 120.400 0.022 0.000 2.353 391 K HA 0.075 4.395 4.320 0.000 0.000 0.195 391 K C -0.051 176.573 176.600 0.041 0.000 1.031 391 K CA 0.094 56.399 56.287 0.030 0.000 1.079 391 K CB 0.447 32.968 32.500 0.035 0.000 0.857 391 K HN 0.073 nan 8.250 nan 0.000 0.535 392 N N 0.544 119.272 118.700 0.046 0.000 2.697 392 N HA 0.157 4.898 4.740 0.000 0.000 0.253 392 N C -2.576 172.965 175.510 0.052 0.000 1.604 392 N CA -1.528 51.562 53.050 0.068 0.000 0.772 392 N CB 1.076 39.623 38.487 0.100 0.000 1.267 392 N HN -0.230 nan 8.380 nan 0.000 0.510 393 P HA -0.060 nan 4.420 nan 0.000 0.219 393 P C -0.290 177.048 177.300 0.064 0.000 1.146 393 P CA 0.807 63.914 63.100 0.012 0.000 0.808 393 P CB 0.167 31.875 31.700 0.013 0.000 0.779 394 R N -1.746 118.842 120.500 0.146 0.000 3.758 394 R HA -0.191 4.149 4.340 0.000 0.000 0.299 394 R C 0.805 177.276 176.300 0.285 0.000 1.182 394 R CA 0.354 56.640 56.100 0.311 0.000 0.809 394 R CB -1.960 28.510 30.300 0.284 0.000 1.249 394 R HN 0.311 nan 8.270 nan 0.000 0.497 395 E N 0.617 120.898 120.200 0.135 0.000 2.265 395 E HA -0.152 4.198 4.350 0.000 0.000 0.196 395 E C 0.965 177.591 176.600 0.044 0.000 0.996 395 E CA 0.996 57.442 56.400 0.076 0.000 0.832 395 E CB 0.018 29.733 29.700 0.024 0.000 0.756 395 E HN 0.419 nan 8.360 nan 0.000 0.491 396 D N -0.253 120.132 120.400 -0.025 0.000 2.350 396 D HA -0.126 4.515 4.640 0.000 0.000 0.216 396 D C 1.031 177.134 176.300 -0.328 0.000 0.968 396 D CA 0.664 54.541 54.000 -0.206 0.000 0.894 396 D CB -0.154 40.426 40.800 -0.368 0.000 0.909 396 D HN 0.367 nan 8.370 nan 0.000 0.520 397 Y N -0.231 120.128 120.300 0.099 0.000 2.466 397 Y HA 0.224 4.774 4.550 0.000 0.000 0.272 397 Y C 0.533 176.560 175.900 0.213 0.000 1.169 397 Y CA -0.292 57.898 58.100 0.150 0.000 1.285 397 Y CB 0.520 39.087 38.460 0.179 0.000 1.078 397 Y HN -0.127 nan 8.280 nan 0.000 0.523 398 L N 0.342 121.706 121.223 0.235 0.000 2.464 398 L HA 0.527 4.867 4.340 0.000 0.000 0.266 398 L C -1.666 175.264 176.870 0.100 0.000 0.965 398 L CA -0.543 54.421 54.840 0.207 0.000 0.833 398 L CB 1.813 43.969 42.059 0.161 0.000 1.296 398 L HN -0.160 nan 8.230 nan 0.000 0.405 399 D N 4.001 124.474 120.400 0.122 0.000 2.896 399 D HA 0.506 5.146 4.640 0.000 0.000 0.241 399 D C -1.317 174.991 176.300 0.013 0.000 1.188 399 D CA -0.154 53.850 54.000 0.007 0.000 0.879 399 D CB 2.979 43.872 40.800 0.154 0.000 1.553 399 D HN 0.295 nan 8.370 nan 0.000 0.515 400 V N 3.264 123.084 119.914 -0.157 0.000 2.350 400 V HA 0.295 4.416 4.120 0.000 0.000 0.285 400 V C -0.916 175.180 176.094 0.002 0.000 1.014 400 V CA -0.669 61.632 62.300 0.000 0.000 0.831 400 V CB 0.535 32.346 31.823 -0.020 0.000 1.000 400 V HN 0.404 nan 8.190 nan 0.000 0.433 401 Y N 3.118 123.621 120.300 0.339 0.000 2.342 401 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 401 Y C 0.122 176.232 175.900 0.351 0.000 1.067 401 Y CA -0.811 57.523 58.100 0.390 0.000 1.128 401 Y CB 2.074 40.802 38.460 0.446 0.000 1.200 401 Y HN 0.368 nan 8.280 nan 0.000 0.464 402 V N 4.270 124.429 119.914 0.408 0.000 2.531 402 V HA 0.367 4.488 4.120 0.000 0.000 0.301 402 V C -1.081 175.138 176.094 0.209 0.000 1.034 402 V CA -1.113 61.386 62.300 0.331 0.000 0.865 402 V CB 1.367 33.310 31.823 0.200 0.000 0.995 402 V HN 0.460 nan 8.190 nan 0.000 0.424 403 F N 2.388 122.476 119.950 0.229 0.000 2.388 403 F HA 0.667 5.194 4.527 -0.000 0.000 0.358 403 F C 1.031 176.916 175.800 0.142 0.000 1.122 403 F CA -0.645 57.473 58.000 0.198 0.000 1.056 403 F CB 1.733 40.815 39.000 0.138 0.000 1.155 403 F HN 0.586 nan 8.300 nan 0.000 0.461 404 G N 3.127 112.049 108.800 0.202 0.000 2.361 404 G HA2 0.460 4.421 3.960 0.000 0.000 0.260 404 G HA3 0.460 4.421 3.960 0.000 0.000 0.260 404 G C -0.822 174.168 174.900 0.150 0.000 1.261 404 G CA -0.294 44.896 45.100 0.149 0.000 0.897 404 G HN 0.454 nan 8.290 nan 0.000 0.499 405 V N 2.483 122.473 119.914 0.126 0.000 2.513 405 V HA 0.897 5.017 4.120 0.000 0.000 0.299 405 V C 0.897 177.030 176.094 0.065 0.000 1.035 405 V CA 0.521 62.876 62.300 0.093 0.000 0.889 405 V CB 0.615 32.487 31.823 0.082 0.000 0.988 405 V HN 1.700 nan 8.190 nan 0.000 0.440 406 G N 5.763 114.591 108.800 0.046 0.000 2.781 406 G HA2 -0.088 3.872 3.960 0.000 0.000 0.683 406 G HA3 -0.088 3.872 3.960 0.000 0.000 0.683 406 G C -2.104 172.816 174.900 0.033 0.000 1.390 406 G CA -0.173 44.947 45.100 0.033 0.000 0.850 406 G HN 0.611 nan 8.290 nan 0.000 0.557 407 P HA 0.209 nan 4.420 nan 0.000 0.230 407 P C 0.680 177.993 177.300 0.022 0.000 1.168 407 P CA 0.440 63.552 63.100 0.021 0.000 0.793 407 P CB 0.291 32.000 31.700 0.016 0.000 0.851 408 L N 1.443 122.681 121.223 0.024 0.000 2.297 408 L HA 0.348 4.689 4.340 0.000 0.000 0.277 408 L C -0.460 176.428 176.870 0.030 0.000 1.040 408 L CA -0.952 53.902 54.840 0.023 0.000 0.867 408 L CB 0.180 42.250 42.059 0.019 0.000 1.244 408 L HN -0.227 nan 8.230 nan 0.000 0.433 409 V N 1.621 121.553 119.914 0.031 0.000 2.914 409 V HA 0.664 4.784 4.120 0.000 0.000 0.314 409 V C -0.416 175.698 176.094 0.033 0.000 1.084 409 V CA -0.885 61.439 62.300 0.041 0.000 0.963 409 V CB 2.013 33.865 31.823 0.049 0.000 1.025 409 V HN 0.678 nan 8.190 nan 0.000 0.432 410 N N 2.297 121.021 118.700 0.040 0.000 2.645 410 N HA 0.197 4.937 4.740 0.000 0.000 0.233 410 N C 0.651 176.185 175.510 0.040 0.000 1.058 410 N CA -0.075 52.994 53.050 0.032 0.000 0.942 410 N CB 1.614 40.118 38.487 0.029 0.000 1.210 410 N HN 0.917 nan 8.380 nan 0.000 0.512 411 Q N 2.459 122.276 119.800 0.027 0.000 2.170 411 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 411 Q C 1.384 177.397 176.000 0.021 0.000 0.976 411 Q CA 1.304 57.120 55.803 0.023 0.000 0.858 411 Q CB 0.037 28.781 28.738 0.009 0.000 0.907 411 Q HN 0.510 nan 8.270 nan 0.000 0.433 412 V N 0.977 120.904 119.914 0.021 0.000 2.343 412 V HA -0.260 3.861 4.120 0.000 0.000 0.247 412 V C 1.746 177.862 176.094 0.036 0.000 1.051 412 V CA 1.963 64.276 62.300 0.020 0.000 1.036 412 V CB -0.604 31.229 31.823 0.017 0.000 0.654 412 V HN 0.422 nan 8.190 nan 0.000 0.451 413 N N -0.068 118.666 118.700 0.058 0.000 2.216 413 N HA -0.009 4.732 4.740 0.000 0.000 0.183 413 N C 1.725 177.285 175.510 0.083 0.000 1.017 413 N CA 1.241 54.347 53.050 0.093 0.000 0.861 413 N CB -0.282 38.295 38.487 0.149 0.000 0.986 413 N HN 0.420 nan 8.380 nan 0.000 0.428 414 I N 1.075 121.690 120.570 0.075 0.000 2.179 414 I HA -0.253 3.917 4.170 0.000 0.000 0.242 414 I C 1.508 177.652 176.117 0.045 0.000 1.088 414 I CA 0.923 62.268 61.300 0.074 0.000 1.357 414 I CB -0.186 37.856 38.000 0.070 0.000 1.051 414 I HN 0.092 nan 8.210 nan 0.000 0.409 415 N N 1.099 119.813 118.700 0.024 0.000 2.166 415 N HA -0.144 4.596 4.740 0.000 0.000 0.186 415 N C 1.803 177.313 175.510 0.001 0.000 1.019 415 N CA 1.543 54.595 53.050 0.003 0.000 0.856 415 N CB -0.435 38.048 38.487 -0.007 0.000 0.993 415 N HN 0.362 nan 8.380 nan 0.000 0.426 416 A N 0.411 123.238 122.820 0.012 0.000 2.015 416 A HA -0.003 4.317 4.320 0.000 0.000 0.219 416 A C 2.220 179.801 177.584 -0.005 0.000 1.163 416 A CA 0.823 52.863 52.037 0.004 0.000 0.646 416 A CB -0.431 18.580 19.000 0.018 0.000 0.806 416 A HN 0.229 nan 8.150 nan 0.000 0.448 417 L N -1.067 120.161 121.223 0.009 0.000 2.307 417 L HA 0.159 4.499 4.340 0.000 0.000 0.211 417 L C 1.590 178.456 176.870 -0.006 0.000 1.099 417 L CA 0.155 54.997 54.840 0.004 0.000 0.816 417 L CB -0.375 41.701 42.059 0.029 0.000 0.952 417 L HN 0.373 nan 8.230 nan 0.000 0.455 418 A N -0.020 122.799 122.820 -0.002 0.000 2.386 418 A HA 0.330 4.650 4.320 0.000 0.000 0.248 418 A C 0.562 178.064 177.584 -0.136 0.000 1.082 418 A CA -0.212 51.809 52.037 -0.027 0.000 0.789 418 A CB 0.264 19.281 19.000 0.028 0.000 1.025 418 A HN 0.169 nan 8.150 nan 0.000 0.490 419 S N 0.314 115.818 115.700 -0.328 0.000 2.576 419 S HA 0.240 4.710 4.470 0.000 0.000 0.272 419 S C -0.026 174.351 174.600 -0.373 0.000 1.352 419 S CA 0.109 58.009 58.200 -0.499 0.000 1.021 419 S CB 0.295 62.873 63.200 -1.036 0.000 0.887 419 S HN 0.518 nan 8.310 nan 0.000 0.542 420 K N 2.074 122.330 120.400 -0.241 0.000 2.575 420 K HA 0.330 4.650 4.320 0.000 0.000 0.236 420 K C -1.079 175.474 176.600 -0.078 0.000 0.976 420 K CA -0.299 55.924 56.287 -0.106 0.000 0.985 420 K CB 1.208 33.665 32.500 -0.071 0.000 1.198 420 K HN 0.356 nan 8.250 nan 0.000 0.464 421 K N 1.677 122.067 120.400 -0.017 0.000 2.324 421 K HA 0.236 4.556 4.320 0.000 0.000 0.253 421 K C -1.106 175.521 176.600 0.046 0.000 0.932 421 K CA -1.089 55.210 56.287 0.021 0.000 0.799 421 K CB 1.648 34.191 32.500 0.072 0.000 1.154 421 K HN 0.383 nan 8.250 nan 0.000 0.425 422 D N 2.920 123.334 120.400 0.024 0.000 2.583 422 D HA -0.089 4.552 4.640 0.000 0.000 0.232 422 D C 0.097 176.414 176.300 0.029 0.000 1.128 422 D CA 1.067 55.078 54.000 0.020 0.000 0.859 422 D CB 0.099 40.906 40.800 0.012 0.000 1.169 422 D HN 0.464 nan 8.370 nan 0.000 0.481 423 N N 1.270 119.983 118.700 0.022 0.000 2.708 423 N HA -0.238 4.502 4.740 0.000 0.000 0.249 423 N C -0.717 174.813 175.510 0.033 0.000 1.097 423 N CA 1.049 54.111 53.050 0.021 0.000 0.710 423 N CB -0.906 37.591 38.487 0.017 0.000 1.032 423 N HN 0.650 nan 8.380 nan 0.000 0.551 424 E N -0.256 119.974 120.200 0.049 0.000 2.343 424 E HA 0.373 4.723 4.350 0.000 0.000 0.270 424 E C -0.609 176.021 176.600 0.050 0.000 0.895 424 E CA -0.581 55.856 56.400 0.062 0.000 0.767 424 E CB 2.246 32.020 29.700 0.124 0.000 1.248 424 E HN 0.097 nan 8.360 nan 0.000 0.440 425 Q N 1.146 120.944 119.800 -0.004 0.000 2.331 425 Q HA 0.278 4.618 4.340 0.000 0.000 0.267 425 Q C -0.692 175.237 176.000 -0.117 0.000 1.006 425 Q CA -0.275 55.467 55.803 -0.103 0.000 0.818 425 Q CB 0.878 29.477 28.738 -0.231 0.000 1.276 425 Q HN 0.639 nan 8.270 nan 0.000 0.450 426 H N 0.780 119.813 119.070 -0.063 0.000 3.170 426 H HA 0.274 4.830 4.556 0.000 0.000 0.264 426 H C -0.611 174.760 175.328 0.072 0.000 1.113 426 H CA 0.143 56.275 56.048 0.139 0.000 1.194 426 H CB 1.304 30.977 29.762 -0.148 0.000 1.553 426 H HN 0.196 nan 8.280 nan 0.000 0.538 427 V N 2.121 121.877 119.914 -0.264 0.000 2.394 427 V HA 0.316 4.437 4.120 0.000 0.000 0.282 427 V C -0.770 174.889 176.094 -0.726 0.000 1.031 427 V CA -0.292 61.835 62.300 -0.289 0.000 0.881 427 V CB 0.684 32.390 31.823 -0.194 0.000 0.982 427 V HN 0.117 nan 8.190 nan 0.000 0.451 428 F N 2.548 122.266 119.950 -0.386 0.000 2.824 428 F HA 0.679 5.206 4.527 0.000 0.000 0.330 428 F C 0.055 175.692 175.800 -0.271 0.000 1.175 428 F CA -1.176 56.567 58.000 -0.428 0.000 0.974 428 F CB 1.740 40.246 39.000 -0.825 0.000 1.430 428 F HN 0.184 nan 8.300 nan 0.000 0.507 429 K N -0.349 120.134 120.400 0.139 0.000 2.340 429 K HA 0.548 4.868 4.320 0.000 0.000 0.244 429 K C 0.320 177.129 176.600 0.348 0.000 0.973 429 K CA -0.813 55.588 56.287 0.191 0.000 0.828 429 K CB 2.275 34.847 32.500 0.119 0.000 1.226 429 K HN 0.328 nan 8.250 nan 0.000 0.437 430 V N 1.800 121.892 119.914 0.296 0.000 2.380 430 V HA -0.318 3.802 4.120 0.000 0.000 0.251 430 V C 2.501 178.688 176.094 0.155 0.000 1.063 430 V CA 2.500 64.937 62.300 0.228 0.000 1.055 430 V CB -1.138 30.743 31.823 0.096 0.000 0.657 430 V HN 0.943 nan 8.190 nan 0.000 0.455 431 K N -0.234 120.243 120.400 0.129 0.000 2.442 431 K HA -0.154 4.166 4.320 0.000 0.000 0.199 431 K C 0.853 177.516 176.600 0.106 0.000 1.044 431 K CA 1.615 57.955 56.287 0.088 0.000 0.941 431 K CB -0.637 31.905 32.500 0.071 0.000 0.759 431 K HN 0.661 nan 8.250 nan 0.000 0.472 451 S N 0.000 115.541 115.700 -0.266 0.000 2.498 451 S HA 0.000 4.470 4.470 0.000 0.000 0.327 451 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 451 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 451 S HN 0.000 nan 8.310 nan 0.000 0.517