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 1r5b_1_A DATA FIRST_RESID 215 DATA SEQUENCE TEDATDLQNE VDQELLKDMY GKEHVNIVFI GHVDAGKSTL GGNILFLTGM DATA SEQUENCE VDKRTMEKIE REAKEXXXXX XXXXXXXXXX XXXXXXXXXX XXXRAYFETE DATA SEQUENCE HRRFSLLDAP XXXXXXXXXX XGASQADIGV LVISARRGEF EAGFERGGQT DATA SEQUENCE REHAVLARTQ GINHLVVVIN KMDEPSVQWS EERYKECVDK LSMFLRRVAG DATA SEQUENCE YNSKTDVKYM PVSAYTGQNV KDRVDSSVCP WYQGPSLLEY LDSMTHLERK DATA SEQUENCE VNAPFIMPIA SKYKDLGTIL EGKIEAGSIK KNSNVLVMPI NQTLEVTAIY DATA SEQUENCE DEADEEISSS ICGDQVRLRV RGDDSDVQTG YVLTSTKNPV HATTRFIAQI DATA SEQUENCE AILELPSILT TGYSCVMHIH TAVEEVSFAK LLHKLDKTNR KSKKPPMFAT DATA SEQUENCE KGMKIIAELE TQTPVCMERF EDYQYMGRFT LRDQGTTVAV GKVVKILD 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 215 T HA 0.000 nan 4.350 nan 0.000 0.228 215 T C 0.000 174.730 174.700 0.049 0.000 1.109 215 T CA 0.000 62.130 62.100 0.050 0.000 1.349 215 T CB 0.000 68.888 68.868 0.033 0.000 0.612 216 E N 1.644 121.868 120.200 0.040 0.000 2.391 216 E HA 0.440 4.789 4.350 -0.002 0.000 0.255 216 E C -0.622 175.996 176.600 0.029 0.000 1.187 216 E CA -0.256 56.169 56.400 0.041 0.000 0.941 216 E CB 0.337 30.045 29.700 0.013 0.000 1.010 216 E HN 0.546 nan 8.360 nan 0.000 0.458 217 D N 0.396 120.817 120.400 0.034 0.000 2.349 217 D HA 0.230 4.869 4.640 -0.002 0.000 0.232 217 D C 0.177 176.497 176.300 0.032 0.000 1.071 217 D CA -0.264 53.756 54.000 0.034 0.000 0.832 217 D CB 1.421 42.246 40.800 0.042 0.000 1.086 217 D HN 0.438 nan 8.370 nan 0.000 0.504 218 A N 3.568 126.406 122.820 0.030 0.000 1.865 218 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 218 A C 1.060 178.660 177.584 0.027 0.000 1.191 218 A CA 1.675 53.726 52.037 0.024 0.000 0.623 218 A CB -0.351 18.663 19.000 0.023 0.000 0.826 218 A HN 0.659 nan 8.150 nan 0.000 0.444 219 T N -2.438 112.139 114.554 0.037 0.000 2.971 219 T HA 0.506 4.855 4.350 -0.002 0.000 0.304 219 T C -1.145 173.587 174.700 0.053 0.000 1.038 219 T CA -0.799 61.321 62.100 0.035 0.000 1.007 219 T CB 1.512 70.392 68.868 0.020 0.000 1.055 219 T HN 0.102 nan 8.240 nan 0.000 0.451 220 D N 1.688 122.121 120.400 0.055 0.000 2.341 220 D HA 0.005 4.644 4.640 -0.002 0.000 0.233 220 D C 1.849 178.192 176.300 0.073 0.000 1.270 220 D CA -0.353 53.693 54.000 0.078 0.000 0.883 220 D CB 0.503 41.352 40.800 0.081 0.000 1.207 220 D HN 0.572 nan 8.370 nan 0.000 0.471 221 L N -0.127 121.157 121.223 0.102 0.000 2.141 221 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 221 L C 1.460 178.350 176.870 0.033 0.000 1.094 221 L CA 1.507 56.390 54.840 0.072 0.000 0.763 221 L CB -1.181 40.965 42.059 0.145 0.000 0.908 221 L HN 0.286 nan 8.230 nan 0.000 0.437 222 Q N 1.511 121.348 119.800 0.061 0.000 2.016 222 Q HA -0.170 4.169 4.340 -0.002 0.000 0.200 222 Q C 2.040 178.059 176.000 0.031 0.000 0.978 222 Q CA 1.995 57.822 55.803 0.039 0.000 0.833 222 Q CB -0.754 28.058 28.738 0.124 0.000 0.895 222 Q HN 0.741 nan 8.270 nan 0.000 0.427 223 N N 1.006 119.729 118.700 0.039 0.000 2.334 223 N HA -0.138 4.601 4.740 -0.002 0.000 0.187 223 N C 0.118 175.633 175.510 0.008 0.000 1.016 223 N CA 0.554 53.619 53.050 0.026 0.000 0.879 223 N CB 0.063 38.565 38.487 0.025 0.000 0.965 223 N HN 0.248 nan 8.380 nan 0.000 0.438 224 E N 1.279 121.472 120.200 -0.012 0.000 2.364 224 E HA 0.113 4.462 4.350 -0.002 0.000 0.270 224 E C -0.547 176.045 176.600 -0.013 0.000 1.398 224 E CA -0.059 56.321 56.400 -0.034 0.000 1.721 224 E CB 0.148 29.784 29.700 -0.106 0.000 1.525 224 E HN 0.148 nan 8.360 nan 0.000 0.446 225 V N -1.655 118.267 119.914 0.013 0.000 2.971 225 V HA 0.691 4.810 4.120 -0.002 0.000 0.309 225 V C -1.396 174.722 176.094 0.040 0.000 1.130 225 V CA -1.011 61.310 62.300 0.036 0.000 0.964 225 V CB 2.809 34.669 31.823 0.062 0.000 1.029 225 V HN 0.221 nan 8.190 nan 0.000 0.427 226 D N 2.219 122.644 120.400 0.043 0.000 2.706 226 D HA 0.431 5.069 4.640 -0.002 0.000 0.227 226 D C -1.420 174.900 176.300 0.033 0.000 1.233 226 D CA -0.373 53.650 54.000 0.039 0.000 0.768 226 D CB 1.889 42.707 40.800 0.030 0.000 1.490 226 D HN 0.940 nan 8.370 nan 0.000 0.458 227 Q N 0.888 120.707 119.800 0.031 0.000 2.420 227 Q HA -0.106 4.232 4.340 -0.002 0.000 0.230 227 Q C -0.930 175.081 176.000 0.019 0.000 0.792 227 Q CA 0.193 56.008 55.803 0.020 0.000 0.649 227 Q CB -0.595 28.150 28.738 0.012 0.000 0.537 227 Q HN 0.806 nan 8.270 nan 0.000 0.380 228 E N 3.750 123.959 120.200 0.016 0.000 2.381 228 E HA -0.087 4.262 4.350 -0.002 0.000 0.198 228 E C 1.566 178.161 176.600 -0.007 0.000 1.204 228 E CA 0.561 56.969 56.400 0.014 0.000 0.998 228 E CB -0.234 29.476 29.700 0.015 0.000 1.080 228 E HN 0.430 nan 8.360 nan 0.000 0.481 229 L N -2.944 118.265 121.223 -0.022 0.000 2.465 229 L HA -0.054 4.285 4.340 -0.002 0.000 0.224 229 L C 1.693 178.504 176.870 -0.099 0.000 1.145 229 L CA 1.121 55.927 54.840 -0.057 0.000 0.834 229 L CB -0.451 41.572 42.059 -0.061 0.000 0.944 229 L HN 0.122 nan 8.230 nan 0.000 0.451 230 L N -0.181 121.013 121.223 -0.048 0.000 2.042 230 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 230 L C 1.346 178.195 176.870 -0.035 0.000 1.076 230 L CA 1.225 56.054 54.840 -0.018 0.000 0.749 230 L CB -0.643 41.508 42.059 0.154 0.000 0.893 230 L HN 0.317 nan 8.230 nan 0.000 0.432 231 K N 0.189 120.588 120.400 -0.001 0.000 2.295 231 K HA -0.001 4.318 4.320 -0.002 0.000 0.270 231 K C 0.462 177.024 176.600 -0.063 0.000 1.011 231 K CA 0.269 56.556 56.287 -0.000 0.000 0.953 231 K CB 0.819 33.329 32.500 0.017 0.000 0.956 231 K HN -0.012 nan 8.250 nan 0.000 0.477 232 D N 0.071 120.436 120.400 -0.058 0.000 2.337 232 D HA -0.228 4.410 4.640 -0.002 0.000 0.194 232 D C 0.800 177.003 176.300 -0.162 0.000 1.448 232 D CA 2.045 55.994 54.000 -0.085 0.000 1.699 232 D CB -0.783 39.970 40.800 -0.078 0.000 1.398 232 D HN 0.553 nan 8.370 nan 0.000 0.553 233 M N -0.029 119.403 119.600 -0.280 0.000 2.094 233 M HA 0.116 4.595 4.480 -0.002 0.000 0.256 233 M C 0.421 176.405 176.300 -0.527 0.000 1.096 233 M CA 1.436 56.438 55.300 -0.495 0.000 1.133 233 M CB -0.328 31.797 32.600 -0.793 0.000 1.284 233 M HN 0.106 nan 8.290 nan 0.000 0.424 234 Y N 1.718 121.826 120.300 -0.320 0.000 2.616 234 Y HA 0.439 4.988 4.550 -0.002 0.000 0.350 234 Y C 0.941 176.845 175.900 0.005 0.000 1.119 234 Y CA -0.912 56.972 58.100 -0.360 0.000 1.467 234 Y CB -0.967 37.360 38.460 -0.222 0.000 1.287 234 Y HN 0.367 nan 8.280 nan 0.000 0.504 235 G N 3.007 111.944 108.800 0.228 0.000 2.606 235 G HA2 0.183 4.142 3.960 -0.002 0.000 0.252 235 G HA3 0.183 4.142 3.960 -0.002 0.000 0.252 235 G C -0.430 174.624 174.900 0.256 0.000 1.206 235 G CA -0.914 44.315 45.100 0.215 0.000 0.861 235 G HN 0.536 nan 8.290 nan 0.000 0.561 236 K N 0.306 120.792 120.400 0.143 0.000 2.485 236 K HA 0.010 4.329 4.320 -0.002 0.000 0.277 236 K C 0.598 177.241 176.600 0.071 0.000 0.990 236 K CA 0.260 56.597 56.287 0.082 0.000 0.994 236 K CB 0.768 33.268 32.500 -0.001 0.000 0.906 236 K HN 0.645 nan 8.250 nan 0.000 0.488 237 E N 2.728 122.925 120.200 -0.004 0.000 2.324 237 E HA -0.044 4.305 4.350 -0.002 0.000 0.271 237 E C -0.838 175.706 176.600 -0.092 0.000 1.028 237 E CA -0.465 55.902 56.400 -0.055 0.000 0.890 237 E CB 0.427 30.059 29.700 -0.113 0.000 1.004 237 E HN 0.340 nan 8.360 nan 0.000 0.431 238 H N 2.114 121.035 119.070 -0.248 0.000 2.722 238 H HA 0.290 4.845 4.556 -0.002 0.000 0.328 238 H C -0.480 174.679 175.328 -0.282 0.000 1.067 238 H CA -0.270 55.617 56.048 -0.269 0.000 1.447 238 H CB 1.043 30.680 29.762 -0.208 0.000 1.469 238 H HN 0.150 nan 8.280 nan 0.000 0.544 239 V N 3.582 123.339 119.914 -0.262 0.000 2.841 239 V HA 0.277 4.396 4.120 -0.002 0.000 0.310 239 V C -0.168 175.881 176.094 -0.076 0.000 1.090 239 V CA -1.119 61.051 62.300 -0.216 0.000 0.930 239 V CB 2.246 33.808 31.823 -0.435 0.000 1.014 239 V HN 0.828 nan 8.190 nan 0.000 0.425 240 N N 2.865 121.579 118.700 0.024 0.000 2.419 240 N HA 0.720 5.458 4.740 -0.002 0.000 0.277 240 N C -1.069 174.531 175.510 0.150 0.000 1.006 240 N CA -0.448 52.654 53.050 0.087 0.000 0.923 240 N CB 2.262 40.789 38.487 0.066 0.000 1.140 240 N HN 0.648 nan 8.380 nan 0.000 0.488 241 I N 2.362 123.056 120.570 0.206 0.000 2.582 241 I HA 0.490 4.658 4.170 -0.002 0.000 0.292 241 I C -1.422 174.814 176.117 0.198 0.000 1.066 241 I CA -0.885 60.537 61.300 0.204 0.000 1.053 241 I CB 1.675 39.857 38.000 0.303 0.000 1.241 241 I HN 0.197 nan 8.210 nan 0.000 0.421 242 V N 7.525 127.486 119.914 0.079 0.000 2.656 242 V HA 0.566 4.685 4.120 -0.002 0.000 0.307 242 V C -1.414 174.666 176.094 -0.023 0.000 1.051 242 V CA -0.345 62.028 62.300 0.121 0.000 0.893 242 V CB 1.969 33.845 31.823 0.089 0.000 0.999 242 V HN 0.579 nan 8.190 nan 0.000 0.426 243 F N 6.306 126.286 119.950 0.050 0.000 2.443 243 F HA 0.689 5.215 4.527 -0.002 0.000 0.335 243 F C 0.287 176.070 175.800 -0.029 0.000 1.104 243 F CA -0.518 57.493 58.000 0.017 0.000 1.013 243 F CB 1.669 40.679 39.000 0.017 0.000 1.136 243 F HN 0.256 nan 8.300 nan 0.000 0.470 244 I N 1.695 122.302 120.570 0.062 0.000 2.689 244 I HA 0.868 5.037 4.170 -0.002 0.000 0.299 244 I C 0.088 176.112 176.117 -0.156 0.000 1.059 244 I CA -0.662 60.584 61.300 -0.090 0.000 1.055 244 I CB 2.189 40.128 38.000 -0.102 0.000 1.243 244 I HN 0.719 nan 8.210 nan 0.000 0.425 245 G N 2.546 111.078 108.800 -0.447 0.000 2.369 245 G HA2 0.045 4.004 3.960 -0.002 0.000 0.293 245 G HA3 0.045 4.004 3.960 -0.002 0.000 0.293 245 G C -1.740 173.085 174.900 -0.125 0.000 1.301 245 G CA -0.827 44.098 45.100 -0.292 0.000 0.913 245 G HN 0.662 nan 8.290 nan 0.000 0.540 246 H N -0.010 119.163 119.070 0.171 0.000 2.629 246 H HA 0.337 4.892 4.556 -0.002 0.000 0.357 246 H C 1.996 177.358 175.328 0.056 0.000 1.121 246 H CA 0.641 56.792 56.048 0.171 0.000 1.406 246 H CB 1.619 31.449 29.762 0.114 0.000 1.456 246 H HN 0.305 nan 8.280 nan 0.000 0.579 247 V N 3.104 123.096 119.914 0.130 0.000 2.392 247 V HA -0.242 3.876 4.120 -0.002 0.000 0.249 247 V C 1.576 177.792 176.094 0.203 0.000 1.059 247 V CA 2.087 64.468 62.300 0.134 0.000 1.051 247 V CB -0.248 31.613 31.823 0.062 0.000 0.658 247 V HN 0.693 nan 8.190 nan 0.000 0.455 248 D N 0.315 120.932 120.400 0.361 0.000 2.323 248 D HA 0.117 4.756 4.640 -0.002 0.000 0.209 248 D C 2.098 178.425 176.300 0.045 0.000 0.973 248 D CA 1.161 55.228 54.000 0.112 0.000 0.874 248 D CB 0.069 40.856 40.800 -0.021 0.000 0.930 248 D HN 0.488 nan 8.370 nan 0.000 0.521 249 A N 0.260 123.133 122.820 0.090 0.000 2.119 249 A HA 0.299 4.618 4.320 -0.002 0.000 0.217 249 A C 1.757 179.373 177.584 0.054 0.000 1.153 249 A CA 1.255 53.328 52.037 0.060 0.000 0.692 249 A CB -0.219 18.841 19.000 0.101 0.000 0.799 249 A HN 0.257 nan 8.150 nan 0.000 0.458 250 G N -0.012 108.822 108.800 0.056 0.000 2.140 250 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.211 250 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.211 250 G C 0.756 175.669 174.900 0.021 0.000 1.013 250 G CA 0.689 45.809 45.100 0.033 0.000 0.705 250 G HN 0.846 nan 8.290 nan 0.000 0.508 251 K N -0.261 120.159 120.400 0.034 0.000 2.209 251 K HA 0.019 4.337 4.320 -0.002 0.000 0.204 251 K C 2.179 178.724 176.600 -0.091 0.000 1.048 251 K CA 1.910 58.209 56.287 0.019 0.000 0.940 251 K CB -0.233 32.310 32.500 0.072 0.000 0.729 251 K HN 0.321 nan 8.250 nan 0.000 0.451 252 S N 0.910 116.574 115.700 -0.060 0.000 2.406 252 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 252 S C 2.054 176.596 174.600 -0.096 0.000 1.030 252 S CA 1.335 59.485 58.200 -0.084 0.000 0.958 252 S CB -0.171 63.005 63.200 -0.040 0.000 0.811 252 S HN 0.623 nan 8.310 nan 0.000 0.489 253 T N 1.290 115.809 114.554 -0.058 0.000 3.055 253 T HA 0.108 4.457 4.350 -0.002 0.000 0.265 253 T C 1.644 176.298 174.700 -0.077 0.000 1.111 253 T CA 0.409 62.481 62.100 -0.047 0.000 1.118 253 T CB -0.336 68.539 68.868 0.012 0.000 0.909 253 T HN 0.167 nan 8.240 nan 0.000 0.501 254 L N 1.301 122.454 121.223 -0.116 0.000 2.044 254 L HA 0.362 4.701 4.340 -0.002 0.000 0.205 254 L C 2.665 179.346 176.870 -0.314 0.000 1.075 254 L CA 2.092 56.834 54.840 -0.162 0.000 0.747 254 L CB -1.177 40.809 42.059 -0.122 0.000 0.903 254 L HN 0.352 nan 8.230 nan 0.000 0.435 255 G N -1.141 107.386 108.800 -0.455 0.000 2.422 255 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 255 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 255 G C 1.496 176.218 174.900 -0.298 0.000 1.146 255 G CA 0.557 45.342 45.100 -0.526 0.000 0.769 255 G HN 0.578 nan 8.290 nan 0.000 0.547 256 G N 0.737 109.420 108.800 -0.194 0.000 2.402 256 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 256 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 256 G C 1.660 176.518 174.900 -0.071 0.000 1.162 256 G CA 1.125 46.157 45.100 -0.114 0.000 0.777 256 G HN 0.530 nan 8.290 nan 0.000 0.539 257 N N 0.063 118.717 118.700 -0.077 0.000 2.331 257 N HA 0.037 4.775 4.740 -0.002 0.000 0.180 257 N C 2.114 177.599 175.510 -0.043 0.000 1.019 257 N CA 0.568 53.618 53.050 0.001 0.000 0.881 257 N CB -0.160 38.319 38.487 -0.013 0.000 0.972 257 N HN 0.382 nan 8.380 nan 0.000 0.435 258 I N 0.003 120.458 120.570 -0.192 0.000 2.202 258 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 258 I C 1.808 177.780 176.117 -0.241 0.000 1.091 258 I CA 0.761 61.865 61.300 -0.327 0.000 1.368 258 I CB -0.169 37.417 38.000 -0.690 0.000 1.058 258 I HN 0.195 nan 8.210 nan 0.000 0.410 259 L N -0.385 120.734 121.223 -0.172 0.000 2.127 259 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 259 L C 2.503 179.394 176.870 0.035 0.000 1.089 259 L CA 1.281 56.092 54.840 -0.048 0.000 0.757 259 L CB -0.568 41.472 42.059 -0.032 0.000 0.899 259 L HN 0.254 nan 8.230 nan 0.000 0.434 260 F N 0.580 120.468 119.950 -0.103 0.000 2.118 260 F HA -0.100 4.426 4.527 -0.002 0.000 0.293 260 F C 2.084 177.847 175.800 -0.061 0.000 1.102 260 F CA 1.300 59.253 58.000 -0.077 0.000 1.247 260 F CB -0.355 38.594 39.000 -0.084 0.000 1.017 260 F HN -0.161 nan 8.300 nan 0.000 0.475 261 L N -0.626 120.404 121.223 -0.322 0.000 2.275 261 L HA -0.139 4.199 4.340 -0.002 0.000 0.215 261 L C 2.065 178.786 176.870 -0.249 0.000 1.119 261 L CA 1.527 56.122 54.840 -0.410 0.000 0.790 261 L CB -0.756 41.174 42.059 -0.214 0.000 0.919 261 L HN 0.185 nan 8.230 nan 0.000 0.443 262 T N -1.118 113.352 114.554 -0.140 0.000 3.122 262 T HA 0.204 4.553 4.350 -0.002 0.000 0.250 262 T C 1.267 175.952 174.700 -0.026 0.000 1.067 262 T CA 0.678 62.757 62.100 -0.034 0.000 0.966 262 T CB -0.006 68.900 68.868 0.062 0.000 1.002 262 T HN 0.583 nan 8.240 nan 0.000 0.542 263 G N 1.310 110.061 108.800 -0.082 0.000 2.162 263 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.260 263 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.260 263 G C 0.744 175.641 174.900 -0.006 0.000 0.976 263 G CA 0.783 45.853 45.100 -0.049 0.000 0.655 263 G HN 0.468 nan 8.290 nan 0.000 0.533 264 M N -0.214 119.384 119.600 -0.003 0.000 2.288 264 M HA 0.333 4.811 4.480 -0.002 0.000 0.266 264 M C 1.360 177.649 176.300 -0.018 0.000 1.072 264 M CA 1.830 57.107 55.300 -0.038 0.000 1.132 264 M CB 0.344 32.892 32.600 -0.087 0.000 1.386 264 M HN 0.866 nan 8.290 nan 0.000 0.432 265 V N -2.542 117.395 119.914 0.038 0.000 3.078 265 V HA 0.626 4.745 4.120 -0.002 0.000 0.311 265 V C -1.015 175.174 176.094 0.157 0.000 1.138 265 V CA -1.455 60.881 62.300 0.059 0.000 1.007 265 V CB 1.631 33.471 31.823 0.028 0.000 1.045 265 V HN 0.259 nan 8.190 nan 0.000 0.432 266 D N 1.418 121.882 120.400 0.106 0.000 2.451 266 D HA 0.223 4.862 4.640 -0.002 0.000 0.259 266 D C 0.940 177.227 176.300 -0.021 0.000 1.201 266 D CA -0.295 53.787 54.000 0.137 0.000 1.028 266 D CB 1.169 42.009 40.800 0.066 0.000 1.095 266 D HN 0.739 nan 8.370 nan 0.000 0.539 267 K N -0.248 120.050 120.400 -0.170 0.000 2.032 267 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 267 K C 2.094 178.515 176.600 -0.298 0.000 1.048 267 K CA 1.102 57.078 56.287 -0.518 0.000 0.927 267 K CB -0.002 32.247 32.500 -0.419 0.000 0.712 267 K HN 0.297 nan 8.250 nan 0.000 0.441 268 R N -0.340 120.065 120.500 -0.158 0.000 2.105 268 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 268 R C 2.243 178.485 176.300 -0.098 0.000 1.135 268 R CA 1.961 57.995 56.100 -0.110 0.000 0.967 268 R CB -0.268 29.993 30.300 -0.066 0.000 0.861 268 R HN 0.277 nan 8.270 nan 0.000 0.442 269 T N 0.760 115.263 114.554 -0.085 0.000 2.857 269 T HA -0.067 4.281 4.350 -0.002 0.000 0.266 269 T C 1.622 176.275 174.700 -0.078 0.000 1.048 269 T CA 0.798 62.861 62.100 -0.062 0.000 1.139 269 T CB -0.014 68.833 68.868 -0.036 0.000 0.874 269 T HN 0.186 nan 8.240 nan 0.000 0.455 270 M N 1.101 120.629 119.600 -0.120 0.000 2.159 270 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 270 M C 1.891 178.109 176.300 -0.137 0.000 1.063 270 M CA 1.716 56.933 55.300 -0.139 0.000 1.110 270 M CB -0.267 32.186 32.600 -0.245 0.000 1.374 270 M HN 0.268 nan 8.290 nan 0.000 0.411 271 E N -0.031 120.079 120.200 -0.150 0.000 2.106 271 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 271 E C 1.978 178.535 176.600 -0.070 0.000 0.984 271 E CA 1.077 57.411 56.400 -0.110 0.000 0.806 271 E CB -0.113 29.520 29.700 -0.111 0.000 0.750 271 E HN 0.459 nan 8.360 nan 0.000 0.458 272 K N 0.824 121.184 120.400 -0.067 0.000 2.152 272 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 272 K C 1.913 178.490 176.600 -0.039 0.000 1.048 272 K CA 1.032 57.292 56.287 -0.045 0.000 0.933 272 K CB 0.009 32.485 32.500 -0.040 0.000 0.721 272 K HN 0.107 nan 8.250 nan 0.000 0.447 273 I N 0.407 120.949 120.570 -0.047 0.000 2.333 273 I HA -0.178 3.990 4.170 -0.002 0.000 0.246 273 I C 2.192 178.287 176.117 -0.038 0.000 1.106 273 I CA 0.875 62.150 61.300 -0.042 0.000 1.411 273 I CB -0.126 37.843 38.000 -0.051 0.000 1.082 273 I HN 0.226 nan 8.210 nan 0.000 0.420 274 E N 1.071 121.246 120.200 -0.041 0.000 2.097 274 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 274 E C 2.170 178.760 176.600 -0.016 0.000 1.000 274 E CA 1.567 57.952 56.400 -0.026 0.000 0.804 274 E CB 0.045 29.732 29.700 -0.022 0.000 0.740 274 E HN 0.505 nan 8.360 nan 0.000 0.454 275 R N -0.397 120.092 120.500 -0.018 0.000 2.265 275 R HA 0.122 4.460 4.340 -0.002 0.000 0.194 275 R C 1.605 177.898 176.300 -0.011 0.000 0.931 275 R CA 0.450 56.543 56.100 -0.012 0.000 1.032 275 R CB 0.050 30.342 30.300 -0.013 0.000 0.980 275 R HN 0.035 nan 8.270 nan 0.000 0.497 276 E N 1.260 121.451 120.200 -0.014 0.000 2.285 276 E HA 0.024 4.373 4.350 -0.002 0.000 0.194 276 E C 1.372 177.966 176.600 -0.009 0.000 0.997 276 E CA 0.702 57.095 56.400 -0.011 0.000 0.845 276 E CB 0.189 29.881 29.700 -0.013 0.000 0.782 276 E HN 0.491 nan 8.360 nan 0.000 0.491 277 A N 1.226 124.039 122.820 -0.011 0.000 2.255 277 A HA -0.059 4.259 4.320 -0.002 0.000 0.206 277 A C 1.115 178.698 177.584 -0.002 0.000 1.193 277 A CA 0.247 52.279 52.037 -0.008 0.000 0.794 277 A CB -0.205 18.787 19.000 -0.013 0.000 0.794 277 A HN -0.084 nan 8.150 nan 0.000 0.481 278 K N 1.988 122.387 120.400 -0.001 0.000 2.155 278 K HA 0.106 4.425 4.320 -0.002 0.000 0.240 278 K C -0.390 176.211 176.600 0.002 0.000 1.193 278 K CA 0.084 56.373 56.287 0.003 0.000 1.104 278 K CB -0.139 32.362 32.500 0.002 0.000 1.558 278 K HN 0.611 nan 8.250 nan 0.000 0.313 309 A N 3.626 126.525 122.820 0.132 0.000 2.511 309 A HA 0.437 4.756 4.320 -0.002 0.000 0.242 309 A C -0.726 176.991 177.584 0.221 0.000 1.069 309 A CA 0.532 52.632 52.037 0.105 0.000 0.763 309 A CB -0.111 18.932 19.000 0.071 0.000 1.001 309 A HN 0.749 nan 8.150 nan 0.000 0.498 310 Y N -0.444 119.934 120.300 0.130 0.000 2.655 310 Y HA 0.781 5.330 4.550 -0.002 0.000 0.336 310 Y C -0.926 175.119 175.900 0.242 0.000 1.154 310 Y CA -2.169 56.010 58.100 0.132 0.000 1.055 310 Y CB 0.979 39.441 38.460 0.003 0.000 1.295 310 Y HN 0.902 nan 8.280 nan 0.000 0.465 311 F N -1.244 118.901 119.950 0.325 0.000 2.643 311 F HA 0.862 5.388 4.527 -0.002 0.000 0.314 311 F C -1.498 174.528 175.800 0.376 0.000 1.096 311 F CA -1.281 56.857 58.000 0.230 0.000 0.953 311 F CB 2.087 41.159 39.000 0.120 0.000 1.345 311 F HN 0.586 nan 8.300 nan 0.000 0.468 312 E N 0.662 121.118 120.200 0.426 0.000 2.288 312 E HA 0.524 4.872 4.350 -0.002 0.000 0.268 312 E C -0.990 175.818 176.600 0.346 0.000 0.885 312 E CA -1.024 55.555 56.400 0.299 0.000 0.767 312 E CB 2.695 32.511 29.700 0.194 0.000 1.220 312 E HN 0.837 nan 8.360 nan 0.000 0.427 313 T N -2.331 112.417 114.554 0.323 0.000 2.804 313 T HA 0.230 4.579 4.350 -0.002 0.000 0.272 313 T C 1.049 175.809 174.700 0.100 0.000 0.986 313 T CA -0.723 61.523 62.100 0.243 0.000 0.999 313 T CB 1.420 70.497 68.868 0.348 0.000 1.307 313 T HN 0.551 nan 8.240 nan 0.000 0.586 314 E N -0.327 119.869 120.200 -0.008 0.000 2.077 314 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 314 E C 1.449 177.893 176.600 -0.260 0.000 0.989 314 E CA 1.357 57.635 56.400 -0.204 0.000 0.800 314 E CB -0.080 29.378 29.700 -0.402 0.000 0.746 314 E HN 0.658 nan 8.360 nan 0.000 0.452 315 H N -1.114 118.002 119.070 0.077 0.000 2.740 315 H HA 0.322 4.877 4.556 -0.002 0.000 0.265 315 H C 0.254 175.573 175.328 -0.016 0.000 0.978 315 H CA 0.146 56.220 56.048 0.044 0.000 1.198 315 H CB 0.780 30.572 29.762 0.050 0.000 1.467 315 H HN -0.033 nan 8.280 nan 0.000 0.511 316 R N 0.641 121.164 120.500 0.039 0.000 2.771 316 R HA 0.424 4.763 4.340 -0.002 0.000 0.274 316 R C -0.441 175.669 176.300 -0.316 0.000 0.987 316 R CA -0.794 55.170 56.100 -0.225 0.000 0.908 316 R CB 2.762 32.758 30.300 -0.507 0.000 1.213 316 R HN -0.027 nan 8.270 nan 0.000 0.468 317 R N 2.641 122.844 120.500 -0.495 0.000 2.310 317 R HA 0.312 4.651 4.340 -0.002 0.000 0.324 317 R C -1.343 174.569 176.300 -0.647 0.000 0.955 317 R CA -0.372 55.440 56.100 -0.479 0.000 0.830 317 R CB 0.581 30.526 30.300 -0.591 0.000 1.154 317 R HN 0.393 nan 8.270 nan 0.000 0.458 318 F N 2.522 122.187 119.950 -0.476 0.000 2.371 318 F HA 0.229 4.755 4.527 -0.002 0.000 0.363 318 F C 0.805 176.439 175.800 -0.276 0.000 1.122 318 F CA -0.425 57.275 58.000 -0.500 0.000 1.129 318 F CB 1.867 40.271 39.000 -0.994 0.000 1.173 318 F HN 0.368 nan 8.300 nan 0.000 0.489 319 S N 5.069 120.785 115.700 0.027 0.000 2.474 319 S HA 0.469 4.938 4.470 -0.002 0.000 0.276 319 S C -0.373 174.352 174.600 0.207 0.000 1.227 319 S CA -0.679 57.598 58.200 0.128 0.000 1.050 319 S CB 0.027 63.266 63.200 0.065 0.000 0.939 319 S HN 0.545 nan 8.310 nan 0.000 0.490 320 L N 6.408 127.791 121.223 0.266 0.000 2.315 320 L HA 0.347 4.686 4.340 -0.002 0.000 0.283 320 L C 0.194 177.188 176.870 0.207 0.000 1.089 320 L CA -0.278 54.739 54.840 0.295 0.000 0.833 320 L CB 0.420 42.659 42.059 0.299 0.000 1.170 320 L HN 0.517 nan 8.230 nan 0.000 0.442 321 L N 2.124 123.464 121.223 0.195 0.000 2.439 321 L HA 0.347 4.686 4.340 -0.002 0.000 0.259 321 L C -0.109 176.840 176.870 0.131 0.000 1.129 321 L CA -0.909 54.014 54.840 0.140 0.000 0.803 321 L CB 0.648 42.778 42.059 0.118 0.000 1.161 321 L HN 0.486 nan 8.230 nan 0.000 0.462 322 D N 0.234 120.691 120.400 0.095 0.000 2.256 322 D HA 0.232 4.871 4.640 -0.002 0.000 0.250 322 D C 0.670 177.012 176.300 0.070 0.000 1.093 322 D CA -0.149 53.898 54.000 0.077 0.000 0.882 322 D CB 1.971 42.806 40.800 0.058 0.000 1.185 322 D HN 0.610 nan 8.370 nan 0.000 0.437 323 A N 4.395 127.253 122.820 0.062 0.000 1.865 323 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 323 A C -1.002 176.604 177.584 0.038 0.000 1.191 323 A CA 1.007 53.074 52.037 0.049 0.000 0.623 323 A CB -1.445 17.570 19.000 0.024 0.000 0.826 323 A HN 0.517 nan 8.150 nan 0.000 0.444 337 A N -0.443 122.381 122.820 0.007 0.000 2.235 337 A HA 0.492 4.810 4.320 -0.002 0.000 0.208 337 A C 1.445 179.045 177.584 0.027 0.000 1.172 337 A CA 2.044 54.088 52.037 0.012 0.000 0.786 337 A CB -0.204 18.801 19.000 0.009 0.000 0.804 337 A HN 0.947 nan 8.150 nan 0.000 0.479 338 S N -0.824 114.894 115.700 0.030 0.000 2.952 338 S HA 0.197 4.666 4.470 -0.002 0.000 0.251 338 S C -0.006 174.620 174.600 0.043 0.000 1.021 338 S CA -0.415 57.809 58.200 0.041 0.000 1.067 338 S CB 0.241 63.464 63.200 0.039 0.000 1.002 338 S HN 0.524 nan 8.310 nan 0.000 0.574 339 Q N 2.726 122.549 119.800 0.039 0.000 2.303 339 Q HA 0.707 5.045 4.340 -0.002 0.000 0.257 339 Q C -0.293 175.738 176.000 0.052 0.000 0.941 339 Q CA -0.308 55.521 55.803 0.044 0.000 0.931 339 Q CB 0.998 29.758 28.738 0.036 0.000 1.215 339 Q HN 0.349 nan 8.270 nan 0.000 0.437 340 A N 3.805 126.663 122.820 0.064 0.000 2.425 340 A HA 0.198 4.517 4.320 -0.002 0.000 0.249 340 A C 0.159 177.791 177.584 0.079 0.000 1.084 340 A CA -0.155 51.927 52.037 0.075 0.000 0.781 340 A CB 0.309 19.355 19.000 0.077 0.000 1.019 340 A HN 0.938 nan 8.150 nan 0.000 0.490 341 D N 0.642 121.093 120.400 0.085 0.000 2.240 341 D HA 0.135 4.774 4.640 -0.002 0.000 0.206 341 D C 0.092 176.471 176.300 0.131 0.000 0.963 341 D CA 1.377 55.434 54.000 0.094 0.000 0.863 341 D CB 0.228 41.071 40.800 0.071 0.000 0.973 341 D HN 0.536 nan 8.370 nan 0.000 0.501 342 I N 0.096 120.740 120.570 0.123 0.000 2.569 342 I HA 0.387 4.556 4.170 -0.002 0.000 0.290 342 I C -0.052 176.083 176.117 0.030 0.000 1.088 342 I CA -0.847 60.520 61.300 0.111 0.000 1.047 342 I CB 2.657 40.738 38.000 0.135 0.000 1.237 342 I HN -0.238 nan 8.210 nan 0.000 0.421 343 G N 5.065 113.868 108.800 0.005 0.000 2.417 343 G HA2 0.627 4.585 3.960 -0.002 0.000 0.320 343 G HA3 0.627 4.585 3.960 -0.002 0.000 0.320 343 G C -1.115 173.693 174.900 -0.154 0.000 1.204 343 G CA -0.401 44.658 45.100 -0.069 0.000 0.923 343 G HN 0.313 nan 8.290 nan 0.000 0.466 344 V N 3.718 123.453 119.914 -0.299 0.000 2.350 344 V HA 0.301 4.420 4.120 -0.002 0.000 0.285 344 V C -0.319 175.672 176.094 -0.170 0.000 1.014 344 V CA -0.792 61.316 62.300 -0.319 0.000 0.831 344 V CB 1.261 32.680 31.823 -0.673 0.000 1.000 344 V HN 0.678 nan 8.190 nan 0.000 0.433 345 L N 7.493 128.656 121.223 -0.100 0.000 2.260 345 L HA 0.538 4.876 4.340 -0.002 0.000 0.289 345 L C -0.208 176.681 176.870 0.031 0.000 1.057 345 L CA 0.348 55.170 54.840 -0.030 0.000 0.811 345 L CB 1.309 43.349 42.059 -0.033 0.000 1.184 345 L HN 0.444 nan 8.230 nan 0.000 0.429 346 V N 6.850 126.809 119.914 0.075 0.000 2.383 346 V HA 0.443 4.562 4.120 -0.002 0.000 0.275 346 V C 0.195 176.353 176.094 0.107 0.000 1.036 346 V CA -0.508 61.856 62.300 0.108 0.000 0.889 346 V CB 1.039 32.947 31.823 0.141 0.000 0.985 346 V HN 0.517 nan 8.190 nan 0.000 0.459 347 I N 3.394 124.035 120.570 0.119 0.000 2.474 347 I HA 0.362 4.530 4.170 -0.002 0.000 0.294 347 I C 0.393 176.589 176.117 0.133 0.000 1.005 347 I CA -0.107 61.278 61.300 0.142 0.000 1.113 347 I CB 2.072 40.205 38.000 0.222 0.000 1.289 347 I HN 0.628 nan 8.210 nan 0.000 0.436 348 S N 3.733 119.506 115.700 0.123 0.000 2.523 348 S HA 0.453 4.922 4.470 -0.002 0.000 0.275 348 S C 0.896 175.575 174.600 0.131 0.000 1.281 348 S CA -0.070 58.180 58.200 0.085 0.000 1.050 348 S CB 1.108 64.330 63.200 0.037 0.000 0.937 348 S HN 0.737 nan 8.310 nan 0.000 0.492 349 A N 5.031 127.855 122.820 0.006 0.000 2.195 349 A HA 0.235 4.554 4.320 -0.002 0.000 0.210 349 A C 1.179 178.713 177.584 -0.083 0.000 1.165 349 A CA -0.139 51.834 52.037 -0.106 0.000 0.806 349 A CB -0.187 18.723 19.000 -0.150 0.000 0.847 349 A HN 0.845 nan 8.150 nan 0.000 0.482 350 R N 1.359 121.839 120.500 -0.034 0.000 2.583 350 R HA 0.019 4.358 4.340 -0.002 0.000 0.274 350 R C -0.463 175.843 176.300 0.010 0.000 0.998 350 R CA -0.029 56.052 56.100 -0.031 0.000 1.081 350 R CB 0.228 30.508 30.300 -0.034 0.000 0.940 350 R HN 0.414 nan 8.270 nan 0.000 0.413 351 R N 2.042 122.538 120.500 -0.007 0.000 2.623 351 R HA 0.043 4.382 4.340 -0.002 0.000 0.271 351 R C 1.173 177.487 176.300 0.025 0.000 1.043 351 R CA 0.924 57.036 56.100 0.019 0.000 1.083 351 R CB 0.526 30.824 30.300 -0.004 0.000 0.974 351 R HN 1.022 nan 8.270 nan 0.000 0.436 352 G N 1.800 110.628 108.800 0.046 0.000 3.329 352 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.220 352 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.220 352 G C 1.001 175.908 174.900 0.012 0.000 1.358 352 G CA 0.432 45.544 45.100 0.020 0.000 0.856 352 G HN 0.658 nan 8.290 nan 0.000 0.551 353 E N -0.315 119.891 120.200 0.010 0.000 2.046 353 E HA 0.034 4.383 4.350 -0.002 0.000 0.190 353 E C 2.170 178.762 176.600 -0.012 0.000 0.982 353 E CA 1.150 57.530 56.400 -0.033 0.000 0.800 353 E CB -0.141 29.532 29.700 -0.044 0.000 0.756 353 E HN 0.530 nan 8.360 nan 0.000 0.449 354 F N 2.275 122.186 119.950 -0.065 0.000 2.027 354 F HA -0.281 4.245 4.527 -0.002 0.000 0.297 354 F C 2.077 177.898 175.800 0.034 0.000 1.129 354 F CA 2.294 60.281 58.000 -0.022 0.000 1.195 354 F CB -0.410 38.607 39.000 0.029 0.000 0.960 354 F HN -0.009 nan 8.300 nan 0.000 0.485 355 E N 0.438 120.680 120.200 0.070 0.000 2.097 355 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 355 E C 2.286 178.850 176.600 -0.060 0.000 1.000 355 E CA 1.581 57.999 56.400 0.029 0.000 0.804 355 E CB -0.773 28.983 29.700 0.094 0.000 0.740 355 E HN 0.518 nan 8.360 nan 0.000 0.454 356 A N 0.386 123.141 122.820 -0.107 0.000 1.940 356 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 356 A C 2.440 179.882 177.584 -0.236 0.000 1.176 356 A CA 1.725 53.681 52.037 -0.135 0.000 0.631 356 A CB -1.204 17.721 19.000 -0.126 0.000 0.814 356 A HN 0.370 nan 8.150 nan 0.000 0.446 357 G N -1.628 106.916 108.800 -0.426 0.000 2.470 357 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.220 357 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.220 357 G C 1.160 175.591 174.900 -0.782 0.000 1.121 357 G CA 1.068 45.789 45.100 -0.632 0.000 0.766 357 G HN 0.537 nan 8.290 nan 0.000 0.553 358 F N 0.445 120.134 119.950 -0.435 0.000 2.714 358 F HA 0.311 4.837 4.527 -0.002 0.000 0.294 358 F C 1.692 177.378 175.800 -0.190 0.000 1.120 358 F CA -0.390 57.343 58.000 -0.446 0.000 1.398 358 F CB 0.207 38.843 39.000 -0.606 0.000 1.120 358 F HN 0.077 nan 8.300 nan 0.000 0.589 359 E N 0.601 120.797 120.200 -0.006 0.000 3.056 359 E HA 0.039 4.388 4.350 -0.002 0.000 0.275 359 E C 1.419 178.020 176.600 0.002 0.000 1.468 359 E CA -0.483 55.920 56.400 0.005 0.000 1.219 359 E CB 0.419 30.109 29.700 -0.017 0.000 1.119 359 E HN 0.052 nan 8.360 nan 0.000 0.710 360 R N 0.132 120.634 120.500 0.003 0.000 2.070 360 R HA -0.127 4.212 4.340 -0.002 0.000 0.233 360 R C 2.088 178.384 176.300 -0.007 0.000 1.137 360 R CA 1.703 57.807 56.100 0.006 0.000 0.945 360 R CB -0.749 29.554 30.300 0.005 0.000 0.845 360 R HN 0.659 nan 8.270 nan 0.000 0.430 361 G N -0.277 108.512 108.800 -0.019 0.000 2.679 361 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.212 361 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.212 361 G C 0.549 175.425 174.900 -0.040 0.000 1.137 361 G CA 0.432 45.519 45.100 -0.022 0.000 0.787 361 G HN 0.451 nan 8.290 nan 0.000 0.534 362 G N -1.090 107.668 108.800 -0.070 0.000 2.606 362 G HA2 0.374 4.332 3.960 -0.002 0.000 0.252 362 G HA3 0.374 4.332 3.960 -0.002 0.000 0.252 362 G C 0.436 175.245 174.900 -0.153 0.000 1.206 362 G CA -0.402 44.617 45.100 -0.135 0.000 0.861 362 G HN 0.324 nan 8.290 nan 0.000 0.561 363 Q N -0.817 118.832 119.800 -0.250 0.000 2.246 363 Q HA 0.037 4.376 4.340 -0.002 0.000 0.222 363 Q C 2.409 178.046 176.000 -0.605 0.000 0.851 363 Q CA 0.109 55.667 55.803 -0.408 0.000 0.945 363 Q CB 0.576 29.017 28.738 -0.495 0.000 1.122 363 Q HN 0.618 nan 8.270 nan 0.000 0.508 364 T N 0.842 115.112 114.554 -0.473 0.000 2.833 364 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 364 T C 1.620 176.369 174.700 0.081 0.000 1.054 364 T CA 1.362 63.260 62.100 -0.336 0.000 1.135 364 T CB -0.061 68.353 68.868 -0.756 0.000 0.869 364 T HN 0.276 nan 8.240 nan 0.000 0.466 365 R N 1.250 121.886 120.500 0.226 0.000 2.070 365 R HA -0.120 4.219 4.340 -0.002 0.000 0.233 365 R C 2.444 178.830 176.300 0.145 0.000 1.137 365 R CA 1.967 58.263 56.100 0.326 0.000 0.945 365 R CB -0.266 30.193 30.300 0.265 0.000 0.845 365 R HN 0.504 nan 8.270 nan 0.000 0.430 366 E N -0.564 119.666 120.200 0.050 0.000 2.160 366 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 366 E C 1.647 178.346 176.600 0.166 0.000 0.991 366 E CA 1.625 58.061 56.400 0.061 0.000 0.810 366 E CB -0.116 29.588 29.700 0.007 0.000 0.742 366 E HN 0.665 nan 8.360 nan 0.000 0.466 367 H N -0.808 118.305 119.070 0.072 0.000 2.357 367 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 367 H C 2.109 177.495 175.328 0.097 0.000 1.082 367 H CA 0.626 56.714 56.048 0.066 0.000 1.342 367 H CB 0.114 29.901 29.762 0.041 0.000 1.389 367 H HN 0.306 nan 8.280 nan 0.000 0.511 368 A N 0.662 123.645 122.820 0.271 0.000 1.897 368 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 368 A C 2.561 180.291 177.584 0.244 0.000 1.181 368 A CA 1.056 53.253 52.037 0.267 0.000 0.620 368 A CB -0.669 18.517 19.000 0.310 0.000 0.821 368 A HN 0.189 nan 8.150 nan 0.000 0.443 369 V N -0.226 119.790 119.914 0.169 0.000 2.407 369 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 369 V C 2.481 178.643 176.094 0.114 0.000 1.055 369 V CA 1.933 64.300 62.300 0.112 0.000 1.049 369 V CB -0.712 31.155 31.823 0.073 0.000 0.662 369 V HN 0.578 nan 8.190 nan 0.000 0.455 370 L N 0.725 122.027 121.223 0.132 0.000 2.056 370 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 370 L C 2.469 179.405 176.870 0.109 0.000 1.078 370 L CA 2.295 57.201 54.840 0.110 0.000 0.749 370 L CB -0.923 41.203 42.059 0.112 0.000 0.901 370 L HN 0.226 nan 8.230 nan 0.000 0.433 371 A N -0.778 122.125 122.820 0.138 0.000 1.902 371 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 371 A C 2.413 180.110 177.584 0.188 0.000 1.181 371 A CA 1.720 53.845 52.037 0.147 0.000 0.623 371 A CB -0.540 18.547 19.000 0.145 0.000 0.818 371 A HN 0.399 nan 8.150 nan 0.000 0.443 372 R N -0.322 120.300 120.500 0.203 0.000 2.073 372 R HA -0.057 4.282 4.340 -0.002 0.000 0.234 372 R C 2.170 178.512 176.300 0.070 0.000 1.134 372 R CA 2.187 58.354 56.100 0.111 0.000 0.952 372 R CB -1.386 28.919 30.300 0.008 0.000 0.850 372 R HN 0.479 nan 8.270 nan 0.000 0.433 373 T N 0.954 115.548 114.554 0.067 0.000 2.849 373 T HA -0.100 4.248 4.350 -0.002 0.000 0.270 373 T C 1.139 175.873 174.700 0.058 0.000 1.066 373 T CA 1.068 63.199 62.100 0.053 0.000 1.130 373 T CB -0.102 68.797 68.868 0.051 0.000 0.864 373 T HN 0.257 nan 8.240 nan 0.000 0.481 374 Q N -0.072 119.771 119.800 0.072 0.000 2.365 374 Q HA 0.229 4.568 4.340 -0.002 0.000 0.203 374 Q C 1.611 177.659 176.000 0.080 0.000 0.929 374 Q CA 0.397 56.242 55.803 0.071 0.000 0.948 374 Q CB 0.338 29.119 28.738 0.072 0.000 1.043 374 Q HN 0.660 nan 8.270 nan 0.000 0.505 375 G N 1.342 110.192 108.800 0.084 0.000 2.148 375 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 375 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 375 G C 0.162 175.140 174.900 0.130 0.000 0.981 375 G CA -0.245 44.910 45.100 0.092 0.000 0.670 375 G HN 0.285 nan 8.290 nan 0.000 0.528 376 I N 1.537 122.196 120.570 0.148 0.000 2.329 376 I HA 0.178 4.347 4.170 -0.002 0.000 0.295 376 I C 1.059 177.331 176.117 0.258 0.000 1.109 376 I CA -0.100 61.309 61.300 0.182 0.000 1.297 376 I CB -0.326 37.760 38.000 0.143 0.000 1.433 376 I HN 0.195 nan 8.210 nan 0.000 0.509 377 N N 3.713 122.554 118.700 0.234 0.000 2.325 377 N HA -0.008 4.731 4.740 -0.002 0.000 0.182 377 N C 0.409 176.011 175.510 0.153 0.000 1.088 377 N CA 0.166 53.350 53.050 0.224 0.000 0.879 377 N CB 0.393 38.998 38.487 0.197 0.000 0.983 377 N HN 0.482 nan 8.380 nan 0.000 0.471 378 H N 1.142 120.137 119.070 -0.125 0.000 2.887 378 H HA 0.243 4.798 4.556 -0.002 0.000 0.300 378 H C -1.462 173.779 175.328 -0.145 0.000 1.038 378 H CA -0.776 55.110 56.048 -0.270 0.000 1.352 378 H CB 0.527 29.823 29.762 -0.776 0.000 1.473 378 H HN -0.019 nan 8.280 nan 0.000 0.503 379 L N 6.169 127.175 121.223 -0.361 0.000 2.276 379 L HA 0.248 4.586 4.340 -0.002 0.000 0.286 379 L C -0.792 175.847 176.870 -0.384 0.000 1.061 379 L CA -0.387 54.233 54.840 -0.366 0.000 0.807 379 L CB 1.106 42.759 42.059 -0.676 0.000 1.177 379 L HN 0.316 nan 8.230 nan 0.000 0.429 380 V N 6.297 126.092 119.914 -0.198 0.000 2.406 380 V HA 0.333 4.452 4.120 -0.002 0.000 0.272 380 V C -0.141 175.825 176.094 -0.212 0.000 1.043 380 V CA -0.552 61.640 62.300 -0.179 0.000 0.915 380 V CB 1.344 33.160 31.823 -0.013 0.000 0.988 380 V HN 0.500 nan 8.190 nan 0.000 0.466 381 V N 6.196 125.949 119.914 -0.268 0.000 2.334 381 V HA 0.347 4.466 4.120 -0.002 0.000 0.281 381 V C -0.061 176.029 176.094 -0.006 0.000 1.016 381 V CA -0.540 61.669 62.300 -0.152 0.000 0.832 381 V CB 1.837 33.520 31.823 -0.232 0.000 0.999 381 V HN 0.594 nan 8.190 nan 0.000 0.439 382 V N 6.505 126.446 119.914 0.045 0.000 2.350 382 V HA 0.375 4.494 4.120 -0.002 0.000 0.276 382 V C 0.111 176.275 176.094 0.117 0.000 1.028 382 V CA -0.456 61.895 62.300 0.086 0.000 0.860 382 V CB 1.481 33.357 31.823 0.089 0.000 0.990 382 V HN 0.582 nan 8.190 nan 0.000 0.453 383 I N 5.564 126.222 120.570 0.147 0.000 2.308 383 I HA 0.227 4.395 4.170 -0.002 0.000 0.293 383 I C 0.627 176.768 176.117 0.042 0.000 1.078 383 I CA 0.498 61.873 61.300 0.124 0.000 1.292 383 I CB -0.131 37.984 38.000 0.192 0.000 1.423 383 I HN 0.663 nan 8.210 nan 0.000 0.493 384 N N 5.648 124.361 118.700 0.022 0.000 2.476 384 N HA 0.189 4.928 4.740 -0.002 0.000 0.276 384 N C -0.081 175.381 175.510 -0.081 0.000 1.204 384 N CA -0.530 52.508 53.050 -0.020 0.000 0.974 384 N CB 0.893 39.393 38.487 0.022 0.000 1.204 384 N HN 0.394 nan 8.380 nan 0.000 0.543 385 K N 0.588 120.927 120.400 -0.102 0.000 3.192 385 K HA -0.140 4.179 4.320 -0.002 0.000 0.278 385 K C 0.688 177.134 176.600 -0.257 0.000 1.164 385 K CA 0.218 56.425 56.287 -0.133 0.000 0.816 385 K CB -1.120 31.326 32.500 -0.090 0.000 1.256 385 K HN 0.626 nan 8.250 nan 0.000 0.497 386 M N 0.661 119.982 119.600 -0.465 0.000 2.374 386 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 386 M C 1.929 177.701 176.300 -0.880 0.000 1.067 386 M CA 1.821 56.614 55.300 -0.844 0.000 1.103 386 M CB -0.710 30.898 32.600 -1.654 0.000 1.402 386 M HN 0.384 nan 8.290 nan 0.000 0.444 387 D N -0.281 119.820 120.400 -0.499 0.000 2.277 387 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 387 D C 0.355 176.619 176.300 -0.061 0.000 0.962 387 D CA 0.214 54.139 54.000 -0.125 0.000 0.865 387 D CB -0.117 40.755 40.800 0.121 0.000 0.939 387 D HN 0.340 nan 8.370 nan 0.000 0.510 388 E N 1.128 121.259 120.200 -0.114 0.000 2.422 388 E HA 0.006 4.355 4.350 -0.002 0.000 0.260 388 E C -1.542 175.025 176.600 -0.054 0.000 1.108 388 E CA -1.324 55.025 56.400 -0.084 0.000 0.943 388 E CB 0.785 30.424 29.700 -0.103 0.000 0.961 388 E HN -0.017 nan 8.360 nan 0.000 0.443 389 P HA -0.249 nan 4.420 nan 0.000 0.216 389 P C 1.337 178.624 177.300 -0.022 0.000 1.157 389 P CA 1.937 65.024 63.100 -0.022 0.000 0.880 389 P CB 0.082 31.766 31.700 -0.026 0.000 0.791 390 S N -2.145 113.533 115.700 -0.036 0.000 2.461 390 S HA 0.018 4.487 4.470 -0.002 0.000 0.228 390 S C 0.771 175.346 174.600 -0.042 0.000 1.005 390 S CA 0.321 58.501 58.200 -0.034 0.000 0.942 390 S CB -0.812 62.365 63.200 -0.038 0.000 0.776 390 S HN -0.087 nan 8.310 nan 0.000 0.514 391 V N 1.855 121.733 119.914 -0.061 0.000 2.409 391 V HA 0.446 4.564 4.120 -0.002 0.000 0.291 391 V C -0.474 175.586 176.094 -0.057 0.000 1.020 391 V CA -0.629 61.627 62.300 -0.074 0.000 0.848 391 V CB 1.396 33.134 31.823 -0.141 0.000 0.990 391 V HN 0.320 nan 8.190 nan 0.000 0.430 392 Q N 3.425 123.240 119.800 0.025 0.000 2.628 392 Q HA 0.224 4.563 4.340 -0.002 0.000 0.397 392 Q C -0.766 175.412 176.000 0.297 0.000 0.916 392 Q CA -0.568 55.305 55.803 0.117 0.000 1.071 392 Q CB 0.427 29.238 28.738 0.121 0.000 1.367 392 Q HN 0.877 nan 8.270 nan 0.000 0.404 393 W N 0.219 121.596 121.300 0.129 0.000 5.538 393 W HA -0.252 4.407 4.660 -0.002 0.000 0.377 393 W C 0.385 177.160 176.519 0.428 0.000 1.406 393 W CA 0.696 58.183 57.345 0.237 0.000 0.940 393 W CB -1.795 27.734 29.460 0.115 0.000 2.536 393 W HN 0.267 nan 8.180 nan 0.000 1.504 394 S N 0.429 116.332 115.700 0.338 0.000 2.498 394 S HA 0.072 4.541 4.470 -0.002 0.000 0.281 394 S C 1.417 176.016 174.600 -0.001 0.000 1.265 394 S CA 0.385 58.690 58.200 0.175 0.000 1.071 394 S CB 1.069 64.294 63.200 0.042 0.000 0.894 394 S HN 0.407 nan 8.310 nan 0.000 0.491 395 E N 3.115 123.042 120.200 -0.454 0.000 2.153 395 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 395 E C 1.402 177.714 176.600 -0.479 0.000 0.988 395 E CA 1.328 57.055 56.400 -1.122 0.000 0.811 395 E CB 0.042 28.825 29.700 -1.529 0.000 0.746 395 E HN 0.856 nan 8.360 nan 0.000 0.466 396 E N 0.026 120.058 120.200 -0.279 0.000 2.077 396 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 396 E C 2.080 178.579 176.600 -0.167 0.000 0.989 396 E CA 0.813 57.102 56.400 -0.185 0.000 0.800 396 E CB 0.060 29.685 29.700 -0.124 0.000 0.746 396 E HN -0.010 nan 8.360 nan 0.000 0.452 397 R N -0.536 119.880 120.500 -0.139 0.000 2.073 397 R HA -0.111 4.228 4.340 -0.002 0.000 0.229 397 R C 2.177 178.365 176.300 -0.187 0.000 1.120 397 R CA 1.162 57.169 56.100 -0.155 0.000 0.967 397 R CB -0.630 29.602 30.300 -0.113 0.000 0.862 397 R HN 0.318 nan 8.270 nan 0.000 0.436 398 Y N 1.500 121.657 120.300 -0.238 0.000 2.114 398 Y HA -0.176 4.372 4.550 -0.002 0.000 0.284 398 Y C 2.228 177.988 175.900 -0.235 0.000 1.143 398 Y CA 1.766 59.748 58.100 -0.197 0.000 1.135 398 Y CB -0.116 38.297 38.460 -0.078 0.000 0.980 398 Y HN -0.089 nan 8.280 nan 0.000 0.499 399 K N 0.127 120.373 120.400 -0.256 0.000 2.103 399 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 399 K C 2.218 178.630 176.600 -0.313 0.000 1.048 399 K CA 1.749 57.857 56.287 -0.298 0.000 0.930 399 K CB -0.215 32.169 32.500 -0.193 0.000 0.716 399 K HN 0.498 nan 8.250 nan 0.000 0.444 400 E N 0.195 120.230 120.200 -0.274 0.000 2.077 400 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 400 E C 1.940 178.358 176.600 -0.302 0.000 0.989 400 E CA 1.226 57.481 56.400 -0.242 0.000 0.800 400 E CB 0.035 29.613 29.700 -0.203 0.000 0.746 400 E HN 0.327 nan 8.360 nan 0.000 0.452 401 C N 0.016 119.025 119.300 -0.486 0.000 2.440 401 C HA -0.042 4.417 4.460 -0.002 0.000 0.278 401 C C 2.664 177.464 174.990 -0.316 0.000 1.295 401 C CA 0.279 58.906 59.018 -0.652 0.000 1.738 401 C CB -0.610 26.590 27.740 -0.900 0.000 1.987 401 C HN 0.330 nan 8.230 nan 0.000 0.492 402 V N 1.236 120.830 119.914 -0.533 0.000 2.323 402 V HA -0.160 3.959 4.120 -0.002 0.000 0.244 402 V C 2.074 177.871 176.094 -0.495 0.000 1.041 402 V CA 2.222 64.080 62.300 -0.737 0.000 1.025 402 V CB -0.700 30.510 31.823 -1.021 0.000 0.656 402 V HN 0.423 nan 8.190 nan 0.000 0.451 403 D N -0.018 120.179 120.400 -0.339 0.000 2.149 403 D HA -0.196 4.443 4.640 -0.002 0.000 0.198 403 D C 2.119 178.344 176.300 -0.124 0.000 0.990 403 D CA 1.387 55.266 54.000 -0.201 0.000 0.839 403 D CB -0.225 40.480 40.800 -0.158 0.000 0.948 403 D HN 0.304 nan 8.370 nan 0.000 0.460 404 K N 0.529 120.866 120.400 -0.105 0.000 2.057 404 K HA 0.009 4.328 4.320 -0.002 0.000 0.206 404 K C 2.055 178.611 176.600 -0.074 0.000 1.050 404 K CA 0.700 56.920 56.287 -0.112 0.000 0.935 404 K CB -0.485 31.956 32.500 -0.098 0.000 0.715 404 K HN 0.101 nan 8.250 nan 0.000 0.439 405 L N 0.251 121.513 121.223 0.065 0.000 2.093 405 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 405 L C 2.501 179.528 176.870 0.261 0.000 1.085 405 L CA 1.487 56.478 54.840 0.251 0.000 0.755 405 L CB -0.543 41.739 42.059 0.371 0.000 0.904 405 L HN 0.293 nan 8.230 nan 0.000 0.435 406 S N -0.560 115.220 115.700 0.132 0.000 2.356 406 S HA -0.202 4.267 4.470 -0.002 0.000 0.223 406 S C 2.107 176.788 174.600 0.134 0.000 1.032 406 S CA 1.248 59.544 58.200 0.160 0.000 1.005 406 S CB -0.009 63.212 63.200 0.036 0.000 0.867 406 S HN 0.219 nan 8.310 nan 0.000 0.449 407 M N 0.089 119.737 119.600 0.081 0.000 2.117 407 M HA 0.014 4.493 4.480 -0.002 0.000 0.262 407 M C 2.003 178.373 176.300 0.117 0.000 1.065 407 M CA 1.334 56.675 55.300 0.068 0.000 1.114 407 M CB -1.577 31.036 32.600 0.022 0.000 1.361 407 M HN 0.523 nan 8.290 nan 0.000 0.408 408 F N 0.876 120.829 119.950 0.005 0.000 2.163 408 F HA -0.092 4.434 4.527 -0.001 0.000 0.297 408 F C 2.040 177.916 175.800 0.126 0.000 1.094 408 F CA 1.198 59.226 58.000 0.046 0.000 1.290 408 F CB -0.141 38.880 39.000 0.036 0.000 1.017 408 F HN -0.033 nan 8.300 nan 0.000 0.483 409 L N -0.092 121.317 121.223 0.310 0.000 2.093 409 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 409 L C 2.569 179.555 176.870 0.193 0.000 1.085 409 L CA 1.141 56.150 54.840 0.281 0.000 0.755 409 L CB -0.578 41.675 42.059 0.325 0.000 0.904 409 L HN 0.074 nan 8.230 nan 0.000 0.435 410 R N 0.733 121.318 120.500 0.141 0.000 2.073 410 R HA -0.188 4.150 4.340 -0.002 0.000 0.234 410 R C 2.351 178.637 176.300 -0.023 0.000 1.134 410 R CA 1.693 57.833 56.100 0.067 0.000 0.952 410 R CB -0.429 29.908 30.300 0.063 0.000 0.850 410 R HN 0.166 nan 8.270 nan 0.000 0.433 411 R N -0.166 120.291 120.500 -0.071 0.000 2.073 411 R HA -0.090 4.248 4.340 -0.002 0.000 0.234 411 R C 1.953 178.144 176.300 -0.180 0.000 1.134 411 R CA 1.998 58.021 56.100 -0.128 0.000 0.952 411 R CB -0.230 29.976 30.300 -0.157 0.000 0.850 411 R HN 0.305 nan 8.270 nan 0.000 0.433 412 V N -3.480 116.261 119.914 -0.288 0.000 3.354 412 V HA 0.392 4.511 4.120 -0.002 0.000 0.258 412 V C 1.032 177.047 176.094 -0.132 0.000 1.159 412 V CA 1.106 63.242 62.300 -0.273 0.000 1.125 412 V CB 0.790 32.315 31.823 -0.496 0.000 0.774 412 V HN 0.313 nan 8.190 nan 0.000 0.464 413 A N -1.072 121.696 122.820 -0.086 0.000 2.716 413 A HA 0.603 4.922 4.320 -0.002 0.000 0.252 413 A C 1.596 179.033 177.584 -0.244 0.000 1.144 413 A CA 0.730 52.708 52.037 -0.099 0.000 0.995 413 A CB 0.086 19.116 19.000 0.049 0.000 1.252 413 A HN 1.633 nan 8.150 nan 0.000 0.593 414 G N -0.983 107.729 108.800 -0.147 0.000 2.184 414 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.264 414 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.264 414 G C 0.098 174.912 174.900 -0.143 0.000 0.975 414 G CA 0.547 45.554 45.100 -0.155 0.000 0.642 414 G HN 0.620 nan 8.290 nan 0.000 0.536 415 Y N 1.231 121.530 120.300 -0.002 0.000 2.745 415 Y HA 0.181 4.730 4.550 -0.001 0.000 0.335 415 Y C 1.084 176.991 175.900 0.011 0.000 1.212 415 Y CA 0.526 58.625 58.100 -0.001 0.000 1.535 415 Y CB 0.225 38.684 38.460 -0.002 0.000 1.220 415 Y HN 0.359 nan 8.280 nan 0.000 0.531 416 N N 1.620 120.406 118.700 0.143 0.000 2.408 416 N HA 0.062 4.801 4.740 -0.002 0.000 0.257 416 N C 0.571 176.150 175.510 0.114 0.000 1.064 416 N CA -0.073 53.040 53.050 0.104 0.000 0.952 416 N CB 0.748 39.276 38.487 0.068 0.000 1.093 416 N HN 0.572 nan 8.380 nan 0.000 0.490 417 S N 2.778 118.552 115.700 0.124 0.000 2.406 417 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 417 S C 1.609 176.280 174.600 0.119 0.000 1.020 417 S CA 0.694 58.981 58.200 0.145 0.000 0.965 417 S CB -0.094 63.251 63.200 0.240 0.000 0.798 417 S HN 0.644 nan 8.310 nan 0.000 0.488 418 K N 1.016 121.477 120.400 0.102 0.000 2.097 418 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 418 K C 1.950 178.603 176.600 0.089 0.000 1.049 418 K CA 1.913 58.256 56.287 0.093 0.000 0.933 418 K CB -0.139 32.407 32.500 0.077 0.000 0.717 418 K HN 0.519 nan 8.250 nan 0.000 0.442 419 T N -4.065 110.538 114.554 0.081 0.000 2.969 419 T HA 0.149 4.498 4.350 -0.002 0.000 0.250 419 T C 0.797 175.546 174.700 0.082 0.000 1.021 419 T CA 0.158 62.314 62.100 0.094 0.000 1.003 419 T CB 0.191 69.116 68.868 0.094 0.000 1.040 419 T HN -0.028 nan 8.240 nan 0.000 0.492 420 D N 0.699 121.109 120.400 0.017 0.000 2.441 420 D HA 0.345 4.984 4.640 -0.002 0.000 0.210 420 D C -0.350 175.739 176.300 -0.350 0.000 1.102 420 D CA 0.145 54.111 54.000 -0.058 0.000 0.840 420 D CB 1.198 42.064 40.800 0.110 0.000 0.990 420 D HN 0.285 nan 8.370 nan 0.000 0.505 421 V N 0.823 120.527 119.914 -0.351 0.000 2.686 421 V HA 0.359 4.478 4.120 -0.002 0.000 0.306 421 V C -0.507 175.286 176.094 -0.502 0.000 1.065 421 V CA -1.034 60.938 62.300 -0.545 0.000 0.894 421 V CB 2.443 33.951 31.823 -0.524 0.000 1.004 421 V HN -0.243 nan 8.190 nan 0.000 0.424 422 K N 3.721 123.785 120.400 -0.559 0.000 2.265 422 K HA 0.570 4.889 4.320 -0.002 0.000 0.267 422 K C -1.523 174.802 176.600 -0.459 0.000 0.994 422 K CA -0.321 55.742 56.287 -0.373 0.000 0.860 422 K CB 0.689 32.965 32.500 -0.374 0.000 1.099 422 K HN 0.511 nan 8.250 nan 0.000 0.448 423 Y N 3.575 123.847 120.300 -0.046 0.000 2.361 423 Y HA 0.548 5.097 4.550 -0.002 0.000 0.332 423 Y C 0.204 176.172 175.900 0.114 0.000 1.101 423 Y CA -0.622 57.496 58.100 0.029 0.000 1.137 423 Y CB 1.683 40.164 38.460 0.036 0.000 1.207 423 Y HN 0.312 nan 8.280 nan 0.000 0.463 424 M N 5.374 125.130 119.600 0.260 0.000 2.322 424 M HA 0.322 4.800 4.480 -0.002 0.000 0.285 424 M C -2.940 173.413 176.300 0.088 0.000 1.119 424 M CA -1.892 53.474 55.300 0.109 0.000 0.953 424 M CB 3.058 35.661 32.600 0.005 0.000 1.701 424 M HN 0.293 nan 8.290 nan 0.000 0.479 425 P HA 0.409 nan 4.420 nan 0.000 0.285 425 P C -1.329 175.919 177.300 -0.087 0.000 1.259 425 P CA -0.353 62.670 63.100 -0.128 0.000 0.794 425 P CB 1.132 32.602 31.700 -0.382 0.000 0.940 426 V N -0.527 119.360 119.914 -0.045 0.000 3.206 426 V HA 0.836 4.955 4.120 -0.002 0.000 0.305 426 V C -1.010 175.054 176.094 -0.050 0.000 1.257 426 V CA -1.044 61.283 62.300 0.044 0.000 1.057 426 V CB 1.843 33.699 31.823 0.055 0.000 1.075 426 V HN 0.565 nan 8.190 nan 0.000 0.443 427 S N 0.449 116.194 115.700 0.075 0.000 2.779 427 S HA 0.737 5.206 4.470 -0.002 0.000 0.293 427 S C 0.679 175.339 174.600 0.100 0.000 1.150 427 S CA 0.141 58.373 58.200 0.054 0.000 1.057 427 S CB 1.241 64.506 63.200 0.108 0.000 1.021 427 S HN 1.906 nan 8.310 nan 0.000 0.485 428 A N 4.333 127.199 122.820 0.077 0.000 2.066 428 A HA 0.076 4.394 4.320 -0.002 0.000 0.218 428 A C 1.512 179.153 177.584 0.095 0.000 1.157 428 A CA 0.954 53.030 52.037 0.064 0.000 0.670 428 A CB -0.737 18.286 19.000 0.037 0.000 0.804 428 A HN 0.964 nan 8.150 nan 0.000 0.453 429 Y N 1.638 121.942 120.300 0.008 0.000 2.109 429 Y HA -0.189 4.360 4.550 -0.002 0.000 0.285 429 Y C 2.806 178.727 175.900 0.035 0.000 1.131 429 Y CA 2.467 60.573 58.100 0.010 0.000 1.121 429 Y CB -0.528 37.934 38.460 0.004 0.000 0.987 429 Y HN 0.381 nan 8.280 nan 0.000 0.495 430 T N -3.072 111.540 114.554 0.096 0.000 3.100 430 T HA 0.223 4.572 4.350 -0.002 0.000 0.253 430 T C 1.670 176.392 174.700 0.037 0.000 1.118 430 T CA 0.600 62.719 62.100 0.032 0.000 1.058 430 T CB -0.596 68.364 68.868 0.154 0.000 0.953 430 T HN 0.709 nan 8.240 nan 0.000 0.515 431 G N 1.239 110.072 108.800 0.055 0.000 2.166 431 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 431 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 431 G C -0.140 174.801 174.900 0.067 0.000 0.986 431 G CA 0.204 45.334 45.100 0.049 0.000 0.683 431 G HN 0.682 nan 8.290 nan 0.000 0.527 432 Q N -0.575 119.302 119.800 0.128 0.000 2.297 432 Q HA 0.426 4.765 4.340 -0.002 0.000 0.267 432 Q C 1.096 177.195 176.000 0.165 0.000 1.006 432 Q CA 0.416 56.304 55.803 0.141 0.000 0.896 432 Q CB 0.429 29.321 28.738 0.256 0.000 1.186 432 Q HN 0.418 nan 8.270 nan 0.000 0.392 433 N N 0.734 119.476 118.700 0.070 0.000 2.800 433 N HA -0.204 4.535 4.740 -0.002 0.000 0.250 433 N C -0.003 175.552 175.510 0.075 0.000 1.078 433 N CA 0.834 53.927 53.050 0.072 0.000 0.804 433 N CB -0.919 37.621 38.487 0.090 0.000 1.135 433 N HN 0.449 nan 8.380 nan 0.000 0.565 434 V N -0.545 119.403 119.914 0.056 0.000 2.403 434 V HA 0.104 4.223 4.120 -0.002 0.000 0.239 434 V C 1.958 178.068 176.094 0.027 0.000 1.041 434 V CA 2.185 64.507 62.300 0.036 0.000 1.051 434 V CB -0.050 31.778 31.823 0.008 0.000 0.704 434 V HN 0.396 nan 8.190 nan 0.000 0.472 435 K N -0.987 119.419 120.400 0.009 0.000 2.216 435 K HA 0.093 4.411 4.320 -0.002 0.000 0.207 435 K C 0.127 176.739 176.600 0.020 0.000 1.041 435 K CA 0.409 56.701 56.287 0.009 0.000 0.966 435 K CB 0.081 32.566 32.500 -0.025 0.000 0.955 435 K HN 0.440 nan 8.250 nan 0.000 0.468 436 D N 1.307 121.709 120.400 0.003 0.000 2.253 436 D HA 0.153 4.791 4.640 -0.002 0.000 0.249 436 D C -0.253 176.050 176.300 0.005 0.000 1.049 436 D CA -0.196 53.804 54.000 -0.001 0.000 0.929 436 D CB 1.153 41.940 40.800 -0.023 0.000 1.176 436 D HN 0.047 nan 8.370 nan 0.000 0.437 437 R N 0.080 120.582 120.500 0.003 0.000 2.679 437 R HA 0.188 4.527 4.340 -0.002 0.000 0.268 437 R C -0.066 176.191 176.300 -0.071 0.000 1.044 437 R CA -0.553 55.547 56.100 0.001 0.000 1.105 437 R CB 0.393 30.687 30.300 -0.010 0.000 0.989 437 R HN 0.220 nan 8.270 nan 0.000 0.447 438 V N 0.603 120.440 119.914 -0.129 0.000 2.814 438 V HA -0.088 4.031 4.120 -0.002 0.000 0.307 438 V C 0.531 176.461 176.094 -0.275 0.000 1.089 438 V CA -0.135 61.977 62.300 -0.314 0.000 1.212 438 V CB 0.202 31.635 31.823 -0.650 0.000 0.912 438 V HN 0.659 nan 8.190 nan 0.000 0.497 439 D N 2.983 123.217 120.400 -0.276 0.000 2.382 439 D HA 0.157 4.796 4.640 -0.002 0.000 0.240 439 D C 1.267 177.414 176.300 -0.255 0.000 1.146 439 D CA 0.616 54.487 54.000 -0.215 0.000 0.897 439 D CB 1.482 42.180 40.800 -0.170 0.000 1.197 439 D HN 0.593 nan 8.370 nan 0.000 0.432 440 S N 0.433 116.022 115.700 -0.185 0.000 2.383 440 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 440 S C 2.005 176.505 174.600 -0.166 0.000 1.030 440 S CA 1.393 59.490 58.200 -0.172 0.000 1.002 440 S CB -0.301 62.832 63.200 -0.111 0.000 0.829 440 S HN 0.640 nan 8.310 nan 0.000 0.467 441 S N 0.708 116.321 115.700 -0.145 0.000 2.402 441 S HA -0.031 4.438 4.470 -0.002 0.000 0.229 441 S C 1.791 176.298 174.600 -0.154 0.000 1.021 441 S CA 1.118 59.249 58.200 -0.115 0.000 0.974 441 S CB -0.432 62.717 63.200 -0.085 0.000 0.800 441 S HN 0.298 nan 8.310 nan 0.000 0.484 442 V N -0.000 119.759 119.914 -0.258 0.000 2.407 442 V HA 0.140 4.259 4.120 -0.002 0.000 0.245 442 V C 1.373 177.147 176.094 -0.532 0.000 1.041 442 V CA 1.039 63.105 62.300 -0.391 0.000 1.040 442 V CB -0.109 31.386 31.823 -0.546 0.000 0.671 442 V HN 0.788 nan 8.190 nan 0.000 0.455 443 C N 1.369 120.317 119.300 -0.587 0.000 3.171 443 C HA 0.477 4.936 4.460 -0.002 0.000 0.336 443 C C -1.820 172.836 174.990 -0.556 0.000 1.035 443 C CA -1.024 57.591 59.018 -0.671 0.000 1.361 443 C CB 0.699 27.788 27.740 -1.085 0.000 1.804 443 C HN 0.314 nan 8.230 nan 0.000 0.535 444 P HA -0.018 nan 4.420 nan 0.000 0.221 444 P C 1.560 178.806 177.300 -0.090 0.000 1.150 444 P CA 1.309 64.323 63.100 -0.143 0.000 0.800 444 P CB -0.105 31.598 31.700 0.005 0.000 0.787 445 W N -1.744 119.566 121.300 0.017 0.000 2.576 445 W HA 0.112 4.770 4.660 -0.002 0.000 0.275 445 W C 0.302 176.853 176.519 0.054 0.000 1.241 445 W CA -0.252 57.114 57.345 0.036 0.000 1.328 445 W CB -1.554 27.942 29.460 0.059 0.000 1.092 445 W HN -0.125 nan 8.180 nan 0.000 0.586 446 Y N 3.928 123.930 120.300 -0.497 0.000 2.436 446 Y HA 0.140 4.689 4.550 -0.002 0.000 0.336 446 Y C 0.776 176.546 175.900 -0.217 0.000 1.049 446 Y CA 0.386 58.280 58.100 -0.343 0.000 1.294 446 Y CB 0.605 38.644 38.460 -0.702 0.000 1.179 446 Y HN -0.021 nan 8.280 nan 0.000 0.520 447 Q N 5.349 124.762 119.800 -0.645 0.000 2.106 447 Q HA 0.267 4.605 4.340 -0.002 0.000 0.273 447 Q C 0.276 175.916 176.000 -0.600 0.000 0.853 447 Q CA -0.001 55.510 55.803 -0.488 0.000 1.118 447 Q CB 1.224 29.832 28.738 -0.215 0.000 1.240 447 Q HN 0.951 nan 8.270 nan 0.000 0.445 448 G N 1.876 109.918 108.800 -1.262 0.000 2.583 448 G HA2 0.531 4.490 3.960 -0.002 0.000 0.280 448 G HA3 0.531 4.490 3.960 -0.002 0.000 0.280 448 G C -2.590 172.158 174.900 -0.252 0.000 1.376 448 G CA -0.957 43.731 45.100 -0.686 0.000 1.043 448 G HN -0.039 nan 8.290 nan 0.000 0.538 449 P HA 0.240 nan 4.420 nan 0.000 0.279 449 P C 0.174 177.653 177.300 0.298 0.000 1.252 449 P CA -0.333 62.878 63.100 0.185 0.000 0.811 449 P CB 1.479 33.319 31.700 0.232 0.000 1.035 450 S N 1.220 117.048 115.700 0.213 0.000 2.589 450 S HA 0.017 4.485 4.470 -0.002 0.000 0.265 450 S C 1.370 176.085 174.600 0.190 0.000 1.342 450 S CA -0.493 57.813 58.200 0.177 0.000 1.005 450 S CB -0.203 63.064 63.200 0.113 0.000 0.909 450 S HN 0.394 nan 8.310 nan 0.000 0.555 451 L N 1.650 122.961 121.223 0.146 0.000 1.971 451 L HA -0.078 4.261 4.340 -0.002 0.000 0.215 451 L C 2.226 179.206 176.870 0.183 0.000 1.072 451 L CA 1.797 56.733 54.840 0.160 0.000 0.758 451 L CB -1.130 40.995 42.059 0.111 0.000 0.889 451 L HN 0.878 nan 8.230 nan 0.000 0.433 452 L N -0.685 120.613 121.223 0.125 0.000 2.131 452 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 452 L C 2.585 179.550 176.870 0.158 0.000 1.092 452 L CA 1.578 56.490 54.840 0.120 0.000 0.759 452 L CB -0.620 41.497 42.059 0.097 0.000 0.903 452 L HN 0.510 nan 8.230 nan 0.000 0.435 453 E N -0.195 120.105 120.200 0.166 0.000 2.072 453 E HA -0.281 4.068 4.350 -0.002 0.000 0.191 453 E C 2.195 178.915 176.600 0.200 0.000 0.985 453 E CA 1.282 57.783 56.400 0.170 0.000 0.801 453 E CB -0.136 29.657 29.700 0.156 0.000 0.750 453 E HN 0.455 nan 8.360 nan 0.000 0.452 454 Y N 0.508 120.885 120.300 0.127 0.000 2.200 454 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 454 Y C 1.919 177.905 175.900 0.144 0.000 1.137 454 Y CA 1.085 59.265 58.100 0.134 0.000 1.163 454 Y CB -0.192 38.350 38.460 0.138 0.000 0.988 454 Y HN 0.090 nan 8.280 nan 0.000 0.518 455 L N 0.709 122.015 121.223 0.138 0.000 2.127 455 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 455 L C 2.015 179.019 176.870 0.223 0.000 1.089 455 L CA 2.140 57.035 54.840 0.092 0.000 0.757 455 L CB -1.249 40.781 42.059 -0.049 0.000 0.899 455 L HN 0.340 nan 8.230 nan 0.000 0.434 456 D N -1.322 119.211 120.400 0.222 0.000 2.117 456 D HA -0.131 4.507 4.640 -0.002 0.000 0.198 456 D C 2.043 178.448 176.300 0.174 0.000 0.982 456 D CA 1.354 55.526 54.000 0.287 0.000 0.828 456 D CB 0.221 41.177 40.800 0.259 0.000 0.967 456 D HN 0.343 nan 8.370 nan 0.000 0.464 457 S N -1.209 114.526 115.700 0.058 0.000 2.539 457 S HA 0.195 4.664 4.470 -0.002 0.000 0.221 457 S C 0.890 175.423 174.600 -0.113 0.000 0.987 457 S CA -0.512 57.685 58.200 -0.005 0.000 0.929 457 S CB -0.364 62.849 63.200 0.021 0.000 0.832 457 S HN 0.147 nan 8.310 nan 0.000 0.492 458 M N 2.069 121.522 119.600 -0.244 0.000 2.226 458 M HA -0.053 4.426 4.480 -0.002 0.000 0.352 458 M C 1.280 177.494 176.300 -0.143 0.000 1.226 458 M CA 0.722 55.824 55.300 -0.329 0.000 0.943 458 M CB 0.577 32.998 32.600 -0.299 0.000 1.805 458 M HN 0.299 nan 8.290 nan 0.000 0.465 459 T N 1.204 115.683 114.554 -0.126 0.000 3.018 459 T HA 0.021 4.369 4.350 -0.002 0.000 0.246 459 T C 0.404 175.070 174.700 -0.058 0.000 1.026 459 T CA 0.256 62.312 62.100 -0.074 0.000 1.081 459 T CB 0.049 68.884 68.868 -0.054 0.000 0.970 459 T HN 0.548 nan 8.240 nan 0.000 0.475 460 H N 2.676 121.632 119.070 -0.190 0.000 3.109 460 H HA 0.321 4.876 4.556 -0.002 0.000 0.266 460 H C -0.847 174.425 175.328 -0.092 0.000 1.334 460 H CA -0.015 55.931 56.048 -0.170 0.000 1.456 460 H CB -0.797 28.752 29.762 -0.355 0.000 1.587 460 H HN 0.308 nan 8.280 nan 0.000 0.500 461 L N 4.818 126.027 121.223 -0.024 0.000 2.280 461 L HA 0.150 4.489 4.340 -0.002 0.000 0.287 461 L C 1.444 178.310 176.870 -0.007 0.000 1.023 461 L CA -0.754 54.106 54.840 0.033 0.000 0.819 461 L CB 1.799 43.856 42.059 -0.002 0.000 1.212 461 L HN 0.436 nan 8.230 nan 0.000 0.420 462 E N 2.495 122.745 120.200 0.083 0.000 2.097 462 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 462 E C 1.899 178.511 176.600 0.020 0.000 1.000 462 E CA 1.509 57.950 56.400 0.067 0.000 0.804 462 E CB 0.045 29.822 29.700 0.128 0.000 0.740 462 E HN 0.549 nan 8.360 nan 0.000 0.454 463 R N 0.639 121.150 120.500 0.018 0.000 2.081 463 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 463 R C 2.487 178.788 176.300 0.002 0.000 1.131 463 R CA 1.288 57.392 56.100 0.006 0.000 0.960 463 R CB -0.185 30.108 30.300 -0.012 0.000 0.856 463 R HN 0.062 nan 8.270 nan 0.000 0.436 464 K N 0.559 120.951 120.400 -0.014 0.000 2.062 464 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 464 K C 1.952 178.549 176.600 -0.005 0.000 1.051 464 K CA 0.965 57.256 56.287 0.007 0.000 0.941 464 K CB 0.156 32.646 32.500 -0.017 0.000 0.719 464 K HN -0.007 nan 8.250 nan 0.000 0.440 465 V N 1.613 121.483 119.914 -0.073 0.000 2.407 465 V HA -0.231 3.887 4.120 -0.002 0.000 0.248 465 V C 1.166 177.244 176.094 -0.027 0.000 1.055 465 V CA 1.938 64.174 62.300 -0.108 0.000 1.049 465 V CB -0.561 31.092 31.823 -0.284 0.000 0.662 465 V HN 0.405 nan 8.190 nan 0.000 0.455 466 N N -0.410 118.289 118.700 -0.001 0.000 2.336 466 N HA 0.306 5.045 4.740 -0.002 0.000 0.189 466 N C 0.565 176.100 175.510 0.042 0.000 1.113 466 N CA 0.307 53.371 53.050 0.023 0.000 0.858 466 N CB 0.175 38.679 38.487 0.028 0.000 0.970 466 N HN 0.480 nan 8.380 nan 0.000 0.471 467 A N 1.654 124.510 122.820 0.061 0.000 2.346 467 A HA 0.359 4.678 4.320 -0.002 0.000 0.252 467 A C -2.179 175.452 177.584 0.078 0.000 1.089 467 A CA -1.055 51.041 52.037 0.098 0.000 0.797 467 A CB -0.102 19.011 19.000 0.189 0.000 1.047 467 A HN -0.036 nan 8.150 nan 0.000 0.494 468 P HA 0.077 nan 4.420 nan 0.000 0.266 468 P C -0.362 176.960 177.300 0.037 0.000 1.195 468 P CA 0.105 63.231 63.100 0.042 0.000 0.768 468 P CB 0.095 31.796 31.700 0.002 0.000 0.838 469 F N 4.461 124.363 119.950 -0.079 0.000 2.608 469 F HA 0.194 4.720 4.527 -0.001 0.000 0.380 469 F C -0.019 175.699 175.800 -0.137 0.000 1.083 469 F CA 0.405 58.348 58.000 -0.094 0.000 1.266 469 F CB -0.163 38.793 39.000 -0.074 0.000 1.076 469 F HN 0.135 nan 8.300 nan 0.000 0.574 470 I N 8.332 128.435 120.570 -0.779 0.000 2.548 470 I HA 0.325 4.493 4.170 -0.002 0.000 0.287 470 I C -0.870 174.713 176.117 -0.890 0.000 1.103 470 I CA -0.559 60.283 61.300 -0.765 0.000 1.049 470 I CB 1.924 39.587 38.000 -0.562 0.000 1.232 470 I HN 0.632 nan 8.210 nan 0.000 0.429 471 M N 8.637 127.754 119.600 -0.806 0.000 2.150 471 M HA 0.448 4.927 4.480 -0.002 0.000 0.255 471 M C -2.887 173.236 176.300 -0.295 0.000 0.963 471 M CA -1.355 53.638 55.300 -0.513 0.000 1.033 471 M CB 2.184 34.512 32.600 -0.453 0.000 2.007 471 M HN 0.091 nan 8.290 nan 0.000 0.462 472 P HA 0.135 nan 4.420 nan 0.000 0.265 472 P C -0.840 176.441 177.300 -0.033 0.000 1.193 472 P CA 0.287 63.305 63.100 -0.135 0.000 0.765 472 P CB 0.413 32.043 31.700 -0.117 0.000 0.823 473 I N 2.323 122.908 120.570 0.026 0.000 2.322 473 I HA 0.137 4.306 4.170 -0.002 0.000 0.292 473 I C 1.372 177.517 176.117 0.047 0.000 1.060 473 I CA -0.024 61.297 61.300 0.034 0.000 1.309 473 I CB 0.961 38.986 38.000 0.042 0.000 1.415 473 I HN 0.409 nan 8.210 nan 0.000 0.492 474 A N 4.424 127.271 122.820 0.045 0.000 1.984 474 A HA 0.178 4.497 4.320 -0.002 0.000 0.214 474 A C 0.966 178.587 177.584 0.060 0.000 1.173 474 A CA 0.739 52.807 52.037 0.053 0.000 0.673 474 A CB 0.147 19.176 19.000 0.048 0.000 0.830 474 A HN 0.618 nan 8.150 nan 0.000 0.453 475 S N -1.627 114.119 115.700 0.077 0.000 2.618 475 S HA 0.615 5.084 4.470 -0.002 0.000 0.277 475 S C -0.793 173.861 174.600 0.090 0.000 1.138 475 S CA -0.754 57.516 58.200 0.117 0.000 0.844 475 S CB 1.889 65.221 63.200 0.220 0.000 1.127 475 S HN 0.359 nan 8.310 nan 0.000 0.474 476 K N 1.475 121.947 120.400 0.119 0.000 2.652 476 K HA 0.499 4.818 4.320 -0.002 0.000 0.249 476 K C -1.827 174.856 176.600 0.137 0.000 0.986 476 K CA -0.483 55.826 56.287 0.036 0.000 0.867 476 K CB 0.778 33.278 32.500 0.001 0.000 1.201 476 K HN 0.785 nan 8.250 nan 0.000 0.450 477 Y N 0.087 120.383 120.300 -0.006 0.000 2.876 477 Y HA 0.599 5.148 4.550 -0.002 0.000 0.317 477 Y C -1.118 174.777 175.900 -0.008 0.000 1.369 477 Y CA -1.320 56.774 58.100 -0.010 0.000 1.101 477 Y CB 1.128 39.579 38.460 -0.015 0.000 1.346 477 Y HN 0.036 nan 8.280 nan 0.000 0.505 478 K N 1.223 121.724 120.400 0.170 0.000 2.450 478 K HA 0.165 4.484 4.320 -0.002 0.000 0.257 478 K C -0.917 175.756 176.600 0.121 0.000 0.953 478 K CA -0.417 55.910 56.287 0.065 0.000 0.844 478 K CB 2.124 34.655 32.500 0.052 0.000 1.103 478 K HN 0.844 nan 8.250 nan 0.000 0.429 479 D N 1.843 122.276 120.400 0.054 0.000 2.735 479 D HA 0.073 4.712 4.640 -0.002 0.000 0.267 479 D C -0.337 175.977 176.300 0.023 0.000 1.081 479 D CA 0.528 54.562 54.000 0.057 0.000 0.980 479 D CB 0.719 41.532 40.800 0.022 0.000 1.129 479 D HN 0.290 nan 8.370 nan 0.000 0.459 480 L N 0.661 121.890 121.223 0.009 0.000 2.392 480 L HA 0.494 4.833 4.340 -0.002 0.000 0.262 480 L C -0.492 176.384 176.870 0.011 0.000 1.498 480 L CA 0.652 55.500 54.840 0.013 0.000 0.820 480 L CB 0.929 42.999 42.059 0.018 0.000 0.990 480 L HN 0.322 nan 8.230 nan 0.000 0.520 481 G N 0.079 108.881 108.800 0.002 0.000 2.479 481 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.686 481 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.686 481 G C -0.610 174.272 174.900 -0.029 0.000 1.295 481 G CA -0.515 44.582 45.100 -0.006 0.000 0.922 481 G HN 0.289 nan 8.290 nan 0.000 0.582 482 T N 1.066 115.597 114.554 -0.038 0.000 2.907 482 T HA 0.558 4.907 4.350 -0.002 0.000 0.298 482 T C 0.525 175.151 174.700 -0.124 0.000 1.017 482 T CA 0.011 62.068 62.100 -0.072 0.000 1.118 482 T CB 0.622 69.462 68.868 -0.046 0.000 0.948 482 T HN 0.521 nan 8.240 nan 0.000 0.531 483 I N 3.646 124.067 120.570 -0.249 0.000 2.465 483 I HA 0.417 4.586 4.170 -0.002 0.000 0.291 483 I C -0.474 175.439 176.117 -0.339 0.000 1.014 483 I CA -0.803 60.274 61.300 -0.373 0.000 1.093 483 I CB 1.615 39.133 38.000 -0.802 0.000 1.267 483 I HN 0.487 nan 8.210 nan 0.000 0.431 484 L N 5.295 126.411 121.223 -0.178 0.000 2.343 484 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 484 L C -0.082 176.770 176.870 -0.031 0.000 0.996 484 L CA -0.648 54.141 54.840 -0.084 0.000 0.831 484 L CB 1.905 43.953 42.059 -0.018 0.000 1.232 484 L HN 0.605 nan 8.230 nan 0.000 0.413 485 E N 2.913 123.117 120.200 0.006 0.000 2.214 485 E HA 0.865 5.214 4.350 -0.002 0.000 0.274 485 E C -0.275 176.357 176.600 0.055 0.000 0.977 485 E CA -0.411 56.029 56.400 0.067 0.000 0.827 485 E CB 2.156 31.950 29.700 0.156 0.000 1.130 485 E HN 0.633 nan 8.360 nan 0.000 0.394 486 G N 1.782 110.609 108.800 0.046 0.000 2.349 486 G HA2 0.245 4.203 3.960 -0.002 0.000 0.294 486 G HA3 0.245 4.203 3.960 -0.002 0.000 0.294 486 G C -1.674 173.222 174.900 -0.006 0.000 1.380 486 G CA -1.012 44.096 45.100 0.014 0.000 0.811 486 G HN 0.550 nan 8.290 nan 0.000 0.519 487 K N 0.617 120.985 120.400 -0.052 0.000 2.235 487 K HA 0.535 4.854 4.320 -0.002 0.000 0.266 487 K C -0.024 176.504 176.600 -0.119 0.000 0.980 487 K CA -0.710 55.526 56.287 -0.085 0.000 0.849 487 K CB 0.898 33.313 32.500 -0.142 0.000 1.098 487 K HN 0.401 nan 8.250 nan 0.000 0.445 488 I N 4.845 125.365 120.570 -0.083 0.000 2.587 488 I HA -0.062 4.107 4.170 -0.002 0.000 0.284 488 I C 1.276 177.301 176.117 -0.154 0.000 1.134 488 I CA 0.059 61.287 61.300 -0.119 0.000 1.410 488 I CB 0.709 38.730 38.000 0.035 0.000 1.392 488 I HN 0.630 nan 8.210 nan 0.000 0.545 489 E N 5.147 125.216 120.200 -0.218 0.000 2.276 489 E HA 0.222 4.571 4.350 -0.002 0.000 0.193 489 E C 0.311 176.859 176.600 -0.087 0.000 0.983 489 E CA 0.268 56.576 56.400 -0.154 0.000 0.861 489 E CB 0.567 30.168 29.700 -0.164 0.000 0.817 489 E HN 0.729 nan 8.360 nan 0.000 0.485 490 A N -0.525 122.209 122.820 -0.143 0.000 2.594 490 A HA 0.631 4.950 4.320 -0.002 0.000 0.295 490 A C 0.257 177.831 177.584 -0.016 0.000 1.071 490 A CA -0.104 51.906 52.037 -0.045 0.000 0.685 490 A CB 1.242 20.201 19.000 -0.070 0.000 1.285 490 A HN 0.183 nan 8.150 nan 0.000 0.405 491 G N 0.110 108.941 108.800 0.052 0.000 2.593 491 G HA2 0.412 4.371 3.960 -0.002 0.000 0.237 491 G HA3 0.412 4.371 3.960 -0.002 0.000 0.237 491 G C 0.210 175.199 174.900 0.148 0.000 1.312 491 G CA 0.354 45.519 45.100 0.109 0.000 0.896 491 G HN 2.741 nan 8.290 nan 0.000 0.574 492 S N -1.610 114.186 115.700 0.160 0.000 2.651 492 S HA 0.808 5.277 4.470 -0.002 0.000 0.279 492 S C -1.065 173.453 174.600 -0.137 0.000 1.148 492 S CA 0.014 58.250 58.200 0.060 0.000 0.837 492 S CB 2.436 65.635 63.200 -0.002 0.000 1.138 492 S HN 2.177 nan 8.310 nan 0.000 0.478 493 I N 0.504 120.934 120.570 -0.234 0.000 2.607 493 I HA 0.608 4.776 4.170 -0.002 0.000 0.290 493 I C -1.323 174.654 176.117 -0.233 0.000 1.129 493 I CA -0.373 60.665 61.300 -0.437 0.000 1.042 493 I CB 2.045 39.554 38.000 -0.817 0.000 1.242 493 I HN 0.849 nan 8.210 nan 0.000 0.421 494 K N 4.930 125.206 120.400 -0.207 0.000 2.123 494 K HA 0.474 4.793 4.320 -0.002 0.000 0.248 494 K C -0.673 175.842 176.600 -0.142 0.000 0.969 494 K CA -0.922 55.282 56.287 -0.137 0.000 0.882 494 K CB 1.172 33.609 32.500 -0.104 0.000 1.080 494 K HN 0.444 nan 8.250 nan 0.000 0.441 495 K N 1.951 122.283 120.400 -0.114 0.000 2.382 495 K HA -0.040 4.279 4.320 -0.002 0.000 0.275 495 K C -0.568 175.977 176.600 -0.092 0.000 1.009 495 K CA 0.358 56.580 56.287 -0.108 0.000 0.970 495 K CB 0.196 32.635 32.500 -0.102 0.000 0.934 495 K HN 0.626 nan 8.250 nan 0.000 0.479 496 N N 1.508 120.158 118.700 -0.085 0.000 2.758 496 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 496 N C -1.436 174.028 175.510 -0.076 0.000 1.076 496 N CA 0.892 53.901 53.050 -0.069 0.000 0.696 496 N CB -1.159 37.295 38.487 -0.055 0.000 0.979 496 N HN 0.402 nan 8.380 nan 0.000 0.550 497 S N 0.452 116.092 115.700 -0.100 0.000 2.501 497 S HA 0.413 4.882 4.470 -0.002 0.000 0.301 497 S C 0.321 174.863 174.600 -0.097 0.000 1.096 497 S CA -0.830 57.304 58.200 -0.110 0.000 1.063 497 S CB 1.801 64.900 63.200 -0.167 0.000 1.042 497 S HN 0.157 nan 8.310 nan 0.000 0.494 498 N N 1.619 120.275 118.700 -0.074 0.000 2.525 498 N HA 0.490 5.229 4.740 -0.002 0.000 0.271 498 N C -0.272 175.207 175.510 -0.052 0.000 1.194 498 N CA -0.337 52.682 53.050 -0.052 0.000 0.964 498 N CB 1.086 39.551 38.487 -0.036 0.000 1.126 498 N HN 0.525 nan 8.380 nan 0.000 0.452 499 V N -1.131 118.771 119.914 -0.020 0.000 3.130 499 V HA 0.664 4.782 4.120 -0.002 0.000 0.310 499 V C -0.988 175.124 176.094 0.030 0.000 1.158 499 V CA -1.089 61.228 62.300 0.028 0.000 1.029 499 V CB 1.987 33.860 31.823 0.084 0.000 1.057 499 V HN 0.385 nan 8.190 nan 0.000 0.436 500 L N 2.571 123.819 121.223 0.040 0.000 2.317 500 L HA 0.769 5.107 4.340 -0.002 0.000 0.281 500 L C -0.406 176.466 176.870 0.004 0.000 1.024 500 L CA -0.257 54.587 54.840 0.006 0.000 0.810 500 L CB 1.863 43.911 42.059 -0.017 0.000 1.240 500 L HN 0.678 nan 8.230 nan 0.000 0.427 501 V N 6.121 126.031 119.914 -0.008 0.000 2.348 501 V HA 0.375 4.493 4.120 -0.002 0.000 0.270 501 V C 0.371 176.409 176.094 -0.094 0.000 1.037 501 V CA -0.519 61.772 62.300 -0.015 0.000 0.872 501 V CB 0.832 32.676 31.823 0.035 0.000 1.002 501 V HN 0.680 nan 8.190 nan 0.000 0.464 502 M N 7.711 127.234 119.600 -0.128 0.000 2.342 502 M HA 0.411 4.890 4.480 -0.002 0.000 0.332 502 M C -1.581 174.490 176.300 -0.380 0.000 1.166 502 M CA -2.818 52.359 55.300 -0.206 0.000 1.086 502 M CB 1.480 33.986 32.600 -0.157 0.000 1.541 502 M HN 0.269 nan 8.290 nan 0.000 0.462 503 P HA 0.128 nan 4.420 nan 0.000 0.255 503 P C 0.944 178.073 177.300 -0.286 0.000 1.248 503 P CA 0.514 63.417 63.100 -0.329 0.000 0.807 503 P CB -0.291 31.241 31.700 -0.281 0.000 1.150 504 I N -4.509 115.856 120.570 -0.342 0.000 3.428 504 I HA 0.159 4.328 4.170 -0.002 0.000 0.286 504 I C 0.231 176.283 176.117 -0.109 0.000 1.287 504 I CA 0.283 61.468 61.300 -0.192 0.000 1.396 504 I CB -1.162 36.752 38.000 -0.143 0.000 1.062 504 I HN -0.182 nan 8.210 nan 0.000 0.471 505 N N 1.725 120.359 118.700 -0.111 0.000 2.758 505 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 505 N C -0.180 175.302 175.510 -0.047 0.000 1.076 505 N CA 0.953 53.959 53.050 -0.073 0.000 0.696 505 N CB -1.225 37.223 38.487 -0.065 0.000 0.979 505 N HN 0.778 nan 8.380 nan 0.000 0.550 506 Q N 0.004 119.781 119.800 -0.039 0.000 2.307 506 Q HA 0.513 4.852 4.340 -0.002 0.000 0.262 506 Q C -0.688 175.307 176.000 -0.009 0.000 0.961 506 Q CA -0.318 55.476 55.803 -0.016 0.000 0.882 506 Q CB 1.086 29.824 28.738 0.001 0.000 1.264 506 Q HN 0.229 nan 8.270 nan 0.000 0.446 507 T N 4.430 118.979 114.554 -0.009 0.000 2.897 507 T HA 0.584 4.933 4.350 -0.002 0.000 0.294 507 T C -0.417 174.282 174.700 -0.001 0.000 1.004 507 T CA -0.242 61.854 62.100 -0.006 0.000 1.106 507 T CB 0.290 69.151 68.868 -0.012 0.000 0.949 507 T HN 0.527 nan 8.240 nan 0.000 0.520 508 L N 1.616 122.839 121.223 0.000 0.000 2.415 508 L HA 0.516 4.855 4.340 -0.002 0.000 0.256 508 L C -0.193 176.671 176.870 -0.011 0.000 1.010 508 L CA -0.924 53.916 54.840 -0.001 0.000 0.826 508 L CB 2.484 44.549 42.059 0.009 0.000 1.405 508 L HN 0.533 nan 8.230 nan 0.000 0.410 509 E N 0.874 121.064 120.200 -0.016 0.000 2.156 509 E HA 0.357 4.706 4.350 -0.002 0.000 0.279 509 E C -1.299 175.282 176.600 -0.032 0.000 0.965 509 E CA -0.697 55.685 56.400 -0.029 0.000 0.789 509 E CB 1.931 31.614 29.700 -0.027 0.000 1.098 509 E HN 0.304 nan 8.360 nan 0.000 0.397 510 V N 5.040 124.923 119.914 -0.051 0.000 2.397 510 V HA -0.009 4.110 4.120 -0.002 0.000 0.262 510 V C 1.405 177.463 176.094 -0.060 0.000 1.047 510 V CA 0.579 62.845 62.300 -0.057 0.000 1.003 510 V CB 0.509 32.275 31.823 -0.095 0.000 1.037 510 V HN 0.870 nan 8.190 nan 0.000 0.480 511 T N 1.365 115.894 114.554 -0.041 0.000 3.065 511 T HA 0.532 4.881 4.350 -0.002 0.000 0.252 511 T C 0.474 175.139 174.700 -0.059 0.000 1.099 511 T CA 0.510 62.586 62.100 -0.041 0.000 1.063 511 T CB 0.398 69.256 68.868 -0.018 0.000 0.948 511 T HN 0.943 nan 8.240 nan 0.000 0.506 512 A N 0.480 123.257 122.820 -0.073 0.000 2.594 512 A HA 0.710 5.029 4.320 -0.002 0.000 0.296 512 A C -1.613 175.848 177.584 -0.206 0.000 1.061 512 A CA -1.035 50.900 52.037 -0.170 0.000 0.689 512 A CB 1.019 19.927 19.000 -0.154 0.000 1.280 512 A HN 0.375 nan 8.150 nan 0.000 0.406 513 I N 0.834 121.183 120.570 -0.368 0.000 2.569 513 I HA 0.604 4.773 4.170 -0.002 0.000 0.296 513 I C -1.409 174.434 176.117 -0.457 0.000 1.028 513 I CA -0.601 60.545 61.300 -0.257 0.000 1.082 513 I CB 2.014 39.923 38.000 -0.151 0.000 1.264 513 I HN 0.677 nan 8.210 nan 0.000 0.429 514 Y N 2.278 122.586 120.300 0.014 0.000 2.492 514 Y HA 0.341 4.890 4.550 -0.002 0.000 0.346 514 Y C -0.341 175.579 175.900 0.033 0.000 0.997 514 Y CA -1.153 56.962 58.100 0.026 0.000 1.025 514 Y CB 1.541 40.021 38.460 0.035 0.000 1.263 514 Y HN 0.610 nan 8.280 nan 0.000 0.454 515 D N -0.456 120.056 120.400 0.186 0.000 2.506 515 D HA 0.141 4.780 4.640 -0.002 0.000 0.272 515 D C 0.470 176.840 176.300 0.117 0.000 1.214 515 D CA -0.548 53.524 54.000 0.121 0.000 1.067 515 D CB 0.611 41.463 40.800 0.086 0.000 1.117 515 D HN 0.636 nan 8.370 nan 0.000 0.578 516 E N -1.282 118.967 120.200 0.081 0.000 2.396 516 E HA -0.065 4.284 4.350 -0.002 0.000 0.200 516 E C 0.539 177.173 176.600 0.057 0.000 1.023 516 E CA 0.895 57.333 56.400 0.064 0.000 0.857 516 E CB -0.133 29.594 29.700 0.045 0.000 0.775 516 E HN 0.500 nan 8.360 nan 0.000 0.525 517 A N 0.944 123.804 122.820 0.067 0.000 2.842 517 A HA 0.072 4.391 4.320 -0.002 0.000 0.298 517 A C -0.370 177.260 177.584 0.076 0.000 1.293 517 A CA -0.335 51.738 52.037 0.059 0.000 0.959 517 A CB 0.095 19.128 19.000 0.055 0.000 1.119 517 A HN 0.088 nan 8.150 nan 0.000 0.564 518 D N 0.640 121.092 120.400 0.087 0.000 2.764 518 D HA -0.202 4.437 4.640 -0.002 0.000 0.225 518 D C 0.206 176.625 176.300 0.197 0.000 1.190 518 D CA 1.620 55.677 54.000 0.096 0.000 0.612 518 D CB -0.427 40.358 40.800 -0.024 0.000 1.024 518 D HN 0.866 nan 8.370 nan 0.000 0.411 519 E N 0.447 120.787 120.200 0.233 0.000 2.191 519 E HA 0.270 4.619 4.350 -0.002 0.000 0.274 519 E C -0.326 176.404 176.600 0.216 0.000 0.948 519 E CA -0.783 55.747 56.400 0.217 0.000 0.802 519 E CB 1.208 30.977 29.700 0.114 0.000 1.137 519 E HN 0.110 nan 8.360 nan 0.000 0.397 520 E N 4.667 124.936 120.200 0.115 0.000 2.299 520 E HA 0.194 4.543 4.350 -0.002 0.000 0.272 520 E C -0.487 176.044 176.600 -0.116 0.000 1.043 520 E CA -0.239 56.042 56.400 -0.198 0.000 0.895 520 E CB 0.377 29.945 29.700 -0.221 0.000 1.011 520 E HN 0.472 nan 8.360 nan 0.000 0.432 521 I N 1.327 121.806 120.570 -0.151 0.000 2.693 521 I HA 0.391 4.560 4.170 -0.002 0.000 0.303 521 I C 0.649 176.702 176.117 -0.106 0.000 1.025 521 I CA -0.787 60.464 61.300 -0.082 0.000 1.086 521 I CB 2.214 40.194 38.000 -0.033 0.000 1.268 521 I HN 0.507 nan 8.210 nan 0.000 0.440 522 S N 1.924 117.583 115.700 -0.068 0.000 2.501 522 S HA 0.162 4.631 4.470 -0.002 0.000 0.220 522 S C 0.666 175.226 174.600 -0.066 0.000 0.997 522 S CA 0.415 58.572 58.200 -0.070 0.000 0.919 522 S CB -0.553 62.619 63.200 -0.046 0.000 0.778 522 S HN 1.007 nan 8.310 nan 0.000 0.523 523 S N -0.817 114.854 115.700 -0.049 0.000 2.587 523 S HA 0.768 5.237 4.470 -0.002 0.000 0.269 523 S C -1.094 173.494 174.600 -0.020 0.000 1.154 523 S CA -0.636 57.536 58.200 -0.046 0.000 0.824 523 S CB 1.502 64.683 63.200 -0.032 0.000 1.118 523 S HN 0.151 nan 8.310 nan 0.000 0.462 524 S N 0.146 115.834 115.700 -0.019 0.000 2.607 524 S HA 0.809 5.278 4.470 -0.002 0.000 0.273 524 S C -0.959 173.657 174.600 0.027 0.000 1.148 524 S CA -0.607 57.603 58.200 0.016 0.000 0.833 524 S CB 1.238 64.454 63.200 0.027 0.000 1.130 524 S HN 1.218 nan 8.310 nan 0.000 0.470 525 I N -1.558 119.034 120.570 0.036 0.000 3.206 525 I HA 0.751 4.920 4.170 -0.002 0.000 0.313 525 I C -0.059 176.070 176.117 0.020 0.000 1.103 525 I CA -1.399 59.914 61.300 0.020 0.000 0.985 525 I CB 1.075 39.053 38.000 -0.037 0.000 1.240 525 I HN 0.804 nan 8.210 nan 0.000 0.464 526 C N 1.706 121.004 119.300 -0.003 0.000 2.431 526 C HA 0.475 4.934 4.460 -0.002 0.000 0.397 526 C C 1.509 176.470 174.990 -0.049 0.000 1.436 526 C CA 0.328 59.327 59.018 -0.031 0.000 1.596 526 C CB -1.035 26.680 27.740 -0.043 0.000 2.550 526 C HN 1.730 nan 8.230 nan 0.000 0.596 527 G N 2.302 111.063 108.800 -0.065 0.000 2.194 527 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.236 527 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.236 527 G C -0.454 174.415 174.900 -0.052 0.000 0.987 527 G CA 0.374 45.428 45.100 -0.077 0.000 0.635 527 G HN 0.864 nan 8.290 nan 0.000 0.520 528 D N 0.582 120.967 120.400 -0.024 0.000 2.210 528 D HA 0.543 5.182 4.640 -0.002 0.000 0.249 528 D C 0.367 176.665 176.300 -0.003 0.000 1.062 528 D CA 0.017 54.018 54.000 0.000 0.000 0.891 528 D CB 1.288 42.104 40.800 0.027 0.000 1.186 528 D HN 0.260 nan 8.370 nan 0.000 0.432 529 Q N 0.974 120.777 119.800 0.005 0.000 2.322 529 Q HA 0.465 4.804 4.340 -0.002 0.000 0.256 529 Q C -0.697 175.331 176.000 0.047 0.000 0.960 529 Q CA -0.517 55.294 55.803 0.015 0.000 0.934 529 Q CB 1.131 29.875 28.738 0.009 0.000 1.200 529 Q HN 0.369 nan 8.270 nan 0.000 0.435 530 V N 0.808 120.759 119.914 0.061 0.000 3.074 530 V HA 0.771 4.890 4.120 -0.002 0.000 0.314 530 V C -0.832 175.325 176.094 0.105 0.000 1.117 530 V CA -1.227 61.126 62.300 0.088 0.000 1.014 530 V CB 2.404 34.279 31.823 0.086 0.000 1.057 530 V HN 0.667 nan 8.190 nan 0.000 0.438 531 R N 2.025 122.610 120.500 0.142 0.000 2.451 531 R HA 0.749 5.087 4.340 -0.002 0.000 0.307 531 R C -1.325 175.077 176.300 0.171 0.000 0.965 531 R CA -0.424 55.763 56.100 0.145 0.000 0.865 531 R CB 1.788 32.196 30.300 0.180 0.000 1.174 531 R HN 0.768 nan 8.270 nan 0.000 0.455 532 L N 3.085 124.357 121.223 0.082 0.000 2.298 532 L HA 0.541 4.880 4.340 -0.002 0.000 0.284 532 L C 0.210 177.099 176.870 0.032 0.000 1.013 532 L CA -0.809 54.068 54.840 0.062 0.000 0.824 532 L CB 1.634 43.718 42.059 0.042 0.000 1.221 532 L HN 0.430 nan 8.230 nan 0.000 0.418 533 R N 2.925 123.470 120.500 0.076 0.000 2.491 533 R HA 0.507 4.846 4.340 -0.002 0.000 0.283 533 R C -0.676 175.627 176.300 0.005 0.000 1.072 533 R CA -0.321 55.800 56.100 0.036 0.000 1.048 533 R CB 1.025 31.380 30.300 0.091 0.000 0.983 533 R HN 0.540 nan 8.270 nan 0.000 0.450 534 V N 1.264 121.171 119.914 -0.011 0.000 3.040 534 V HA 0.702 4.821 4.120 -0.002 0.000 0.312 534 V C -0.912 175.176 176.094 -0.009 0.000 1.115 534 V CA -1.136 61.157 62.300 -0.011 0.000 0.998 534 V CB 1.929 33.748 31.823 -0.007 0.000 1.042 534 V HN 0.895 nan 8.190 nan 0.000 0.433 535 R N 0.918 121.413 120.500 -0.009 0.000 2.686 535 R HA 0.781 5.120 4.340 -0.002 0.000 0.283 535 R C 0.007 176.304 176.300 -0.005 0.000 0.978 535 R CA 0.511 56.607 56.100 -0.007 0.000 0.897 535 R CB 1.837 32.132 30.300 -0.008 0.000 1.192 535 R HN 2.106 nan 8.270 nan 0.000 0.457 536 G N 2.187 110.985 108.800 -0.003 0.000 2.318 536 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.367 536 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.367 536 G C -1.537 173.365 174.900 0.002 0.000 1.260 536 G CA -0.490 44.609 45.100 -0.001 0.000 1.055 536 G HN 0.575 nan 8.290 nan 0.000 0.484 537 D N 1.438 121.841 120.400 0.004 0.000 2.416 537 D HA 0.394 5.033 4.640 -0.002 0.000 0.240 537 D C 0.717 177.026 176.300 0.014 0.000 1.250 537 D CA 0.318 54.322 54.000 0.008 0.000 0.967 537 D CB 0.330 41.134 40.800 0.007 0.000 1.059 537 D HN 0.478 nan 8.370 nan 0.000 0.512 538 D N -0.191 120.217 120.400 0.014 0.000 2.501 538 D HA -0.046 4.593 4.640 -0.002 0.000 0.226 538 D C 1.292 177.605 176.300 0.022 0.000 1.198 538 D CA -0.259 53.753 54.000 0.020 0.000 0.830 538 D CB 0.110 40.916 40.800 0.011 0.000 1.014 538 D HN 0.110 nan 8.370 nan 0.000 0.496 539 S N -0.553 115.159 115.700 0.020 0.000 2.447 539 S HA -0.135 4.333 4.470 -0.002 0.000 0.233 539 S C 1.095 175.710 174.600 0.024 0.000 1.006 539 S CA 0.556 58.766 58.200 0.016 0.000 0.957 539 S CB -0.072 63.136 63.200 0.013 0.000 0.773 539 S HN 0.104 nan 8.310 nan 0.000 0.507 540 D N 0.963 121.392 120.400 0.049 0.000 2.379 540 D HA 0.229 4.867 4.640 -0.002 0.000 0.208 540 D C -0.115 176.257 176.300 0.120 0.000 1.065 540 D CA 0.043 54.092 54.000 0.082 0.000 0.848 540 D CB 0.487 41.355 40.800 0.113 0.000 0.949 540 D HN 0.239 nan 8.370 nan 0.000 0.509 541 V N 3.181 123.152 119.914 0.094 0.000 2.485 541 V HA 0.020 4.139 4.120 -0.002 0.000 0.287 541 V C 0.603 176.644 176.094 -0.089 0.000 1.022 541 V CA 0.420 62.777 62.300 0.096 0.000 1.067 541 V CB 0.369 32.237 31.823 0.074 0.000 0.967 541 V HN 0.157 nan 8.190 nan 0.000 0.479 542 Q N 3.097 122.683 119.800 -0.357 0.000 2.587 542 Q HA 0.633 4.972 4.340 -0.002 0.000 0.293 542 Q C -0.303 175.491 176.000 -0.343 0.000 1.083 542 Q CA -0.960 54.604 55.803 -0.399 0.000 0.792 542 Q CB 1.780 30.206 28.738 -0.520 0.000 1.484 542 Q HN 0.611 nan 8.270 nan 0.000 0.446 543 T N -2.432 111.997 114.554 -0.209 0.000 2.919 543 T HA 0.491 4.840 4.350 -0.002 0.000 0.302 543 T C 1.047 175.693 174.700 -0.091 0.000 1.031 543 T CA 0.578 62.622 62.100 -0.093 0.000 1.127 543 T CB 0.695 69.540 68.868 -0.038 0.000 0.952 543 T HN 1.277 nan 8.240 nan 0.000 0.540 544 G N 1.361 110.189 108.800 0.046 0.000 2.254 544 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.225 544 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.225 544 G C 0.151 175.250 174.900 0.332 0.000 1.003 544 G CA -0.200 44.988 45.100 0.147 0.000 0.622 544 G HN 0.839 nan 8.290 nan 0.000 0.507 545 Y N 0.081 120.412 120.300 0.053 0.000 2.330 545 Y HA 0.455 5.004 4.550 -0.002 0.000 0.341 545 Y C 0.703 176.598 175.900 -0.008 0.000 1.278 545 Y CA -0.569 57.546 58.100 0.024 0.000 1.453 545 Y CB 1.306 39.769 38.460 0.004 0.000 1.342 545 Y HN 0.036 nan 8.280 nan 0.000 0.590 546 V N 3.458 123.425 119.914 0.089 0.000 2.577 546 V HA 0.218 4.336 4.120 -0.002 0.000 0.303 546 V C -0.327 175.726 176.094 -0.069 0.000 1.042 546 V CA -0.944 61.321 62.300 -0.059 0.000 0.872 546 V CB 1.665 33.380 31.823 -0.179 0.000 0.998 546 V HN 0.539 nan 8.190 nan 0.000 0.423 547 L N 3.860 125.038 121.223 -0.075 0.000 2.416 547 L HA 0.613 4.952 4.340 -0.002 0.000 0.272 547 L C 0.446 177.247 176.870 -0.115 0.000 1.161 547 L CA 0.631 55.470 54.840 -0.001 0.000 0.845 547 L CB 1.176 43.329 42.059 0.157 0.000 1.119 547 L HN 0.793 nan 8.230 nan 0.000 0.464 548 T N 0.770 115.352 114.554 0.046 0.000 2.739 548 T HA 0.173 4.522 4.350 -0.002 0.000 0.303 548 T C -0.757 174.039 174.700 0.160 0.000 1.389 548 T CA -0.439 61.679 62.100 0.030 0.000 1.001 548 T CB 1.911 70.709 68.868 -0.116 0.000 1.436 548 T HN 0.562 nan 8.240 nan 0.000 0.500 549 S N 0.644 116.416 115.700 0.119 0.000 2.549 549 S HA 0.185 4.654 4.470 -0.002 0.000 0.286 549 S C 1.796 176.406 174.600 0.015 0.000 1.314 549 S CA 0.676 58.921 58.200 0.075 0.000 1.062 549 S CB 0.421 63.648 63.200 0.046 0.000 0.865 549 S HN 0.876 nan 8.310 nan 0.000 0.498 550 T N 2.978 117.536 114.554 0.006 0.000 2.951 550 T HA 0.042 4.390 4.350 -0.002 0.000 0.268 550 T C 1.501 176.187 174.700 -0.023 0.000 1.073 550 T CA 0.523 62.614 62.100 -0.014 0.000 1.134 550 T CB -0.075 68.784 68.868 -0.016 0.000 0.884 550 T HN 0.597 nan 8.240 nan 0.000 0.479 551 K N 1.655 122.045 120.400 -0.017 0.000 2.021 551 K HA 0.112 4.430 4.320 -0.002 0.000 0.205 551 K C 0.449 177.033 176.600 -0.028 0.000 1.047 551 K CA 0.732 57.007 56.287 -0.019 0.000 0.943 551 K CB -0.027 32.467 32.500 -0.010 0.000 0.725 551 K HN 0.342 nan 8.250 nan 0.000 0.439 552 N N 1.929 120.613 118.700 -0.027 0.000 2.918 552 N HA 0.214 4.953 4.740 -0.002 0.000 0.270 552 N C -2.681 172.786 175.510 -0.071 0.000 1.536 552 N CA -1.029 51.996 53.050 -0.041 0.000 0.877 552 N CB 1.480 39.962 38.487 -0.009 0.000 1.190 552 N HN 0.105 nan 8.380 nan 0.000 0.492 553 P HA 0.001 nan 4.420 nan 0.000 0.271 553 P C 0.609 177.801 177.300 -0.179 0.000 1.218 553 P CA -0.225 62.799 63.100 -0.127 0.000 0.780 553 P CB 1.372 32.995 31.700 -0.129 0.000 0.901 554 V N 4.328 124.140 119.914 -0.169 0.000 2.843 554 V HA -0.100 4.018 4.120 -0.002 0.000 0.305 554 V C 0.873 176.888 176.094 -0.133 0.000 1.120 554 V CA 0.371 62.577 62.300 -0.157 0.000 1.254 554 V CB -0.635 31.065 31.823 -0.205 0.000 0.901 554 V HN 0.497 nan 8.190 nan 0.000 0.503 555 H N 4.237 123.250 119.070 -0.094 0.000 2.690 555 H HA 0.544 5.099 4.556 -0.002 0.000 0.365 555 H C 0.194 175.480 175.328 -0.071 0.000 1.142 555 H CA 0.323 56.334 56.048 -0.062 0.000 1.417 555 H CB 1.278 31.021 29.762 -0.032 0.000 1.446 555 H HN 0.891 nan 8.280 nan 0.000 0.599 556 A N 1.766 124.616 122.820 0.050 0.000 2.520 556 A HA 0.543 4.861 4.320 -0.002 0.000 0.298 556 A C -0.440 177.160 177.584 0.027 0.000 1.051 556 A CA -0.470 51.570 52.037 0.006 0.000 0.690 556 A CB 2.485 21.454 19.000 -0.051 0.000 1.281 556 A HN 0.633 nan 8.150 nan 0.000 0.402 557 T N -0.691 113.877 114.554 0.024 0.000 2.769 557 T HA 0.569 4.917 4.350 -0.002 0.000 0.306 557 T C 0.487 175.229 174.700 0.070 0.000 1.400 557 T CA 0.535 62.667 62.100 0.055 0.000 1.007 557 T CB 1.308 70.231 68.868 0.090 0.000 1.392 557 T HN 1.389 nan 8.240 nan 0.000 0.500 558 T N -0.154 114.450 114.554 0.084 0.000 3.044 558 T HA 0.452 4.801 4.350 -0.002 0.000 0.260 558 T C 0.438 175.209 174.700 0.118 0.000 1.019 558 T CA -0.284 61.870 62.100 0.090 0.000 0.921 558 T CB 0.022 68.911 68.868 0.036 0.000 1.053 558 T HN 0.448 nan 8.240 nan 0.000 0.533 559 R N 0.985 121.586 120.500 0.168 0.000 2.514 559 R HA 0.646 4.985 4.340 -0.002 0.000 0.296 559 R C -1.721 174.715 176.300 0.227 0.000 1.012 559 R CA -0.777 55.383 56.100 0.099 0.000 0.897 559 R CB 1.760 32.082 30.300 0.038 0.000 1.184 559 R HN 0.424 nan 8.270 nan 0.000 0.440 560 F N 0.020 119.952 119.950 -0.029 0.000 2.719 560 F HA 0.584 5.109 4.527 -0.002 0.000 0.309 560 F C -1.397 174.405 175.800 0.004 0.000 1.138 560 F CA -1.374 56.620 58.000 -0.011 0.000 0.943 560 F CB 0.984 39.975 39.000 -0.015 0.000 1.304 560 F HN 0.198 nan 8.300 nan 0.000 0.445 561 I N 2.187 122.865 120.570 0.181 0.000 2.488 561 I HA 0.776 4.945 4.170 -0.002 0.000 0.299 561 I C -0.235 176.047 176.117 0.274 0.000 0.984 561 I CA -1.057 60.313 61.300 0.116 0.000 1.250 561 I CB 1.657 39.717 38.000 0.099 0.000 1.389 561 I HN 0.944 nan 8.210 nan 0.000 0.488 562 A N 5.312 128.270 122.820 0.230 0.000 2.480 562 A HA 0.402 4.721 4.320 -0.002 0.000 0.289 562 A C -0.938 176.802 177.584 0.260 0.000 1.044 562 A CA -0.667 51.593 52.037 0.371 0.000 0.761 562 A CB 1.204 20.595 19.000 0.650 0.000 1.289 562 A HN 0.703 nan 8.150 nan 0.000 0.401 563 Q N 1.076 120.963 119.800 0.146 0.000 2.314 563 Q HA 0.608 4.947 4.340 -0.002 0.000 0.258 563 Q C -0.739 175.264 176.000 0.005 0.000 0.954 563 Q CA 0.374 56.201 55.803 0.040 0.000 0.890 563 Q CB 1.690 30.389 28.738 -0.065 0.000 1.210 563 Q HN 0.715 nan 8.270 nan 0.000 0.410 564 I N 0.018 120.601 120.570 0.023 0.000 3.279 564 I HA 0.693 4.862 4.170 -0.002 0.000 0.315 564 I C -1.758 174.348 176.117 -0.018 0.000 1.187 564 I CA -0.844 60.476 61.300 0.033 0.000 0.953 564 I CB 2.280 40.425 38.000 0.241 0.000 1.279 564 I HN 0.650 nan 8.210 nan 0.000 0.465 565 A N 4.199 127.015 122.820 -0.008 0.000 2.547 565 A HA 0.618 4.937 4.320 -0.002 0.000 0.279 565 A C -1.278 176.314 177.584 0.013 0.000 1.088 565 A CA -0.308 51.712 52.037 -0.029 0.000 0.796 565 A CB 0.479 19.423 19.000 -0.093 0.000 1.308 565 A HN 0.390 nan 8.150 nan 0.000 0.415 566 I N 1.738 122.319 120.570 0.018 0.000 2.696 566 I HA 0.212 4.381 4.170 -0.002 0.000 0.284 566 I C 1.176 177.306 176.117 0.021 0.000 1.129 566 I CA 0.430 61.750 61.300 0.033 0.000 1.410 566 I CB 0.861 38.865 38.000 0.007 0.000 1.399 566 I HN 0.753 nan 8.210 nan 0.000 0.579 567 L N 3.033 124.278 121.223 0.035 0.000 2.624 567 L HA 0.161 4.500 4.340 -0.002 0.000 0.222 567 L C 1.135 178.019 176.870 0.024 0.000 1.046 567 L CA 0.464 55.320 54.840 0.027 0.000 0.872 567 L CB 0.212 42.293 42.059 0.037 0.000 1.190 567 L HN 0.877 nan 8.230 nan 0.000 0.487 568 E N -1.446 118.772 120.200 0.030 0.000 3.769 568 E HA -0.008 4.341 4.350 -0.002 0.000 0.265 568 E C 1.332 177.944 176.600 0.021 0.000 1.260 568 E CA 0.055 56.469 56.400 0.024 0.000 1.835 568 E CB -0.297 29.420 29.700 0.029 0.000 1.819 568 E HN -0.010 nan 8.360 nan 0.000 0.824 569 L N 1.201 122.443 121.223 0.032 0.000 2.253 569 L HA 0.437 4.776 4.340 -0.002 0.000 0.205 569 L C -1.005 175.870 176.870 0.008 0.000 1.078 569 L CA 0.595 55.450 54.840 0.025 0.000 0.805 569 L CB -1.236 40.848 42.059 0.041 0.000 0.963 569 L HN 0.055 nan 8.230 nan 0.000 0.459 570 P HA -0.245 nan 4.420 nan 0.000 0.225 570 P C 0.578 177.821 177.300 -0.095 0.000 0.928 570 P CA 1.746 64.810 63.100 -0.060 0.000 1.055 570 P CB -0.468 31.154 31.700 -0.131 0.000 0.635 571 S N -2.725 112.901 115.700 -0.123 0.000 3.858 571 S HA -0.090 4.379 4.470 -0.002 0.000 0.356 571 S C -0.373 174.088 174.600 -0.232 0.000 1.013 571 S CA -0.030 58.067 58.200 -0.173 0.000 1.083 571 S CB -1.669 61.426 63.200 -0.175 0.000 0.883 571 S HN 0.204 nan 8.310 nan 0.000 0.475 572 I N 1.402 121.821 120.570 -0.252 0.000 2.689 572 I HA 0.452 4.620 4.170 -0.002 0.000 0.299 572 I C 0.591 176.580 176.117 -0.214 0.000 1.059 572 I CA -1.059 60.084 61.300 -0.263 0.000 1.055 572 I CB 1.338 39.126 38.000 -0.354 0.000 1.243 572 I HN 0.134 nan 8.210 nan 0.000 0.425 573 L N 2.727 123.904 121.223 -0.078 0.000 2.586 573 L HA -0.092 4.247 4.340 -0.002 0.000 0.307 573 L C 1.204 178.074 176.870 0.001 0.000 1.274 573 L CA 1.102 55.946 54.840 0.006 0.000 0.857 573 L CB -0.189 41.898 42.059 0.046 0.000 1.099 573 L HN 0.790 nan 8.230 nan 0.000 0.525 574 T N 0.765 115.330 114.554 0.019 0.000 2.816 574 T HA 0.258 4.607 4.350 -0.002 0.000 0.282 574 T C 0.719 175.456 174.700 0.062 0.000 0.993 574 T CA 0.360 62.454 62.100 -0.010 0.000 0.994 574 T CB 0.388 69.243 68.868 -0.022 0.000 1.025 574 T HN 0.823 nan 8.240 nan 0.000 0.529 575 T N 0.984 115.596 114.554 0.096 0.000 4.210 575 T HA -0.107 4.242 4.350 -0.002 0.000 0.329 575 T C 0.406 175.190 174.700 0.140 0.000 0.793 575 T CA 1.279 63.453 62.100 0.123 0.000 1.935 575 T CB -1.915 66.992 68.868 0.066 0.000 1.918 575 T HN 1.515 nan 8.240 nan 0.000 0.875 576 G N -0.076 108.849 108.800 0.208 0.000 3.813 576 G HA2 0.307 4.266 3.960 -0.002 0.000 0.234 576 G HA3 0.307 4.266 3.960 -0.002 0.000 0.234 576 G C -0.777 174.284 174.900 0.269 0.000 3.831 576 G CA -0.738 44.475 45.100 0.189 0.000 0.585 576 G HN 0.561 nan 8.290 nan 0.000 0.267 577 Y N 1.578 122.016 120.300 0.231 0.000 2.331 577 Y HA 0.691 5.240 4.550 -0.002 0.000 0.338 577 Y C 0.053 176.069 175.900 0.194 0.000 0.976 577 Y CA -0.835 57.393 58.100 0.212 0.000 1.137 577 Y CB 1.841 40.452 38.460 0.251 0.000 1.172 577 Y HN 0.228 nan 8.280 nan 0.000 0.478 578 S N 6.454 121.971 115.700 -0.305 0.000 2.433 578 S HA 0.703 5.172 4.470 -0.002 0.000 0.310 578 S C -0.795 173.530 174.600 -0.459 0.000 1.097 578 S CA -0.401 57.625 58.200 -0.289 0.000 1.103 578 S CB -0.539 62.580 63.200 -0.135 0.000 0.992 578 S HN 0.828 nan 8.310 nan 0.000 0.469 579 C N 2.280 121.388 119.300 -0.321 0.000 3.323 579 C HA 0.772 5.231 4.460 -0.002 0.000 0.324 579 C C -0.324 174.608 174.990 -0.097 0.000 1.428 579 C CA -1.027 57.871 59.018 -0.201 0.000 1.368 579 C CB 0.175 27.814 27.740 -0.169 0.000 1.731 579 C HN 0.535 nan 8.230 nan 0.000 0.455 580 V N 2.299 122.191 119.914 -0.037 0.000 2.521 580 V HA 0.223 4.342 4.120 -0.002 0.000 0.286 580 V C 0.434 176.536 176.094 0.013 0.000 1.034 580 V CA 0.434 62.706 62.300 -0.046 0.000 1.045 580 V CB 0.867 32.672 31.823 -0.031 0.000 0.974 580 V HN 0.911 nan 8.190 nan 0.000 0.480 581 M N 5.687 125.246 119.600 -0.069 0.000 2.300 581 M HA 0.438 4.917 4.480 -0.002 0.000 0.348 581 M C -0.863 175.379 176.300 -0.097 0.000 1.151 581 M CA -0.308 54.987 55.300 -0.009 0.000 1.046 581 M CB 0.832 33.357 32.600 -0.125 0.000 1.647 581 M HN 0.700 nan 8.290 nan 0.000 0.451 582 H N 6.415 125.500 119.070 0.026 0.000 2.539 582 H HA 0.383 4.938 4.556 -0.002 0.000 0.332 582 H C 0.141 175.487 175.328 0.030 0.000 1.031 582 H CA -0.411 55.638 56.048 0.001 0.000 1.206 582 H CB 1.658 31.444 29.762 0.040 0.000 1.446 582 H HN 0.754 nan 8.280 nan 0.000 0.496 583 I N 1.186 121.728 120.570 -0.047 0.000 3.718 583 I HA -0.008 4.161 4.170 -0.002 0.000 0.297 583 I C 1.292 177.403 176.117 -0.010 0.000 1.220 583 I CA 0.126 61.410 61.300 -0.027 0.000 1.381 583 I CB 0.309 38.205 38.000 -0.174 0.000 1.238 583 I HN 0.577 nan 8.210 nan 0.000 0.448 584 H N -0.914 118.227 119.070 0.118 0.000 5.306 584 H HA 0.145 4.700 4.556 -0.002 0.000 0.087 584 H C 0.751 176.141 175.328 0.103 0.000 1.313 584 H CA 0.345 56.461 56.048 0.114 0.000 0.335 584 H CB 0.329 30.137 29.762 0.077 0.000 1.663 584 H HN -0.178 nan 8.280 nan 0.000 0.100 585 T N 0.764 115.458 114.554 0.233 0.000 3.278 585 T HA 0.454 4.803 4.350 -0.002 0.000 0.251 585 T C 1.158 175.878 174.700 0.033 0.000 1.039 585 T CA 0.580 62.760 62.100 0.134 0.000 0.935 585 T CB -0.862 68.097 68.868 0.152 0.000 1.034 585 T HN 0.531 nan 8.240 nan 0.000 0.575 586 A N 0.695 123.414 122.820 -0.169 0.000 1.838 586 A HA 0.483 4.802 4.320 -0.002 0.000 0.215 586 A C 0.900 178.385 177.584 -0.166 0.000 1.273 586 A CA 0.713 52.624 52.037 -0.209 0.000 0.602 586 A CB -0.457 18.267 19.000 -0.459 0.000 0.934 586 A HN 0.937 nan 8.150 nan 0.000 0.461 587 V N 0.633 120.387 119.914 -0.266 0.000 3.699 587 V HA -0.130 3.989 4.120 -0.002 0.000 0.464 587 V C 0.097 176.034 176.094 -0.261 0.000 0.681 587 V CA 1.101 63.148 62.300 -0.421 0.000 1.940 587 V CB -1.742 29.888 31.823 -0.322 0.000 2.368 587 V HN 0.930 nan 8.190 nan 0.000 0.496 588 E N 3.161 123.213 120.200 -0.247 0.000 3.931 588 E HA 0.750 5.098 4.350 -0.002 0.000 0.213 588 E C -0.243 176.282 176.600 -0.125 0.000 1.154 588 E CA 0.708 57.021 56.400 -0.144 0.000 0.808 588 E CB 0.772 30.412 29.700 -0.101 0.000 2.975 588 E HN 0.838 nan 8.360 nan 0.000 0.546 589 E N 0.065 120.202 120.200 -0.105 0.000 2.748 589 E HA 0.515 4.864 4.350 -0.002 0.000 0.320 589 E C -2.157 174.386 176.600 -0.096 0.000 0.996 589 E CA -0.287 56.058 56.400 -0.092 0.000 0.835 589 E CB 1.244 30.903 29.700 -0.069 0.000 1.265 589 E HN 0.207 nan 8.360 nan 0.000 0.420 590 V N 3.331 123.172 119.914 -0.122 0.000 3.120 590 V HA 0.954 5.073 4.120 -0.002 0.000 0.303 590 V C -1.628 174.348 176.094 -0.196 0.000 1.238 590 V CA 0.333 62.532 62.300 -0.169 0.000 1.008 590 V CB 2.318 34.013 31.823 -0.213 0.000 1.064 590 V HN 0.929 nan 8.190 nan 0.000 0.434 591 S N 4.028 119.584 115.700 -0.240 0.000 2.579 591 S HA 0.764 5.233 4.470 -0.002 0.000 0.272 591 S C -1.197 173.254 174.600 -0.247 0.000 1.141 591 S CA -0.658 57.455 58.200 -0.144 0.000 0.843 591 S CB 1.613 64.797 63.200 -0.027 0.000 1.122 591 S HN 0.547 nan 8.310 nan 0.000 0.468 592 F N 0.851 120.804 119.950 0.005 0.000 2.385 592 F HA 0.728 5.254 4.527 -0.002 0.000 0.336 592 F C 1.231 177.018 175.800 -0.022 0.000 1.100 592 F CA -0.136 57.856 58.000 -0.014 0.000 1.116 592 F CB 1.688 40.709 39.000 0.035 0.000 1.166 592 F HN 0.940 nan 8.300 nan 0.000 0.511 593 A N 2.218 125.100 122.820 0.104 0.000 1.995 593 A HA 0.277 4.596 4.320 -0.002 0.000 0.200 593 A C 0.494 178.112 177.584 0.056 0.000 1.566 593 A CA 0.002 52.067 52.037 0.046 0.000 0.895 593 A CB 0.273 19.262 19.000 -0.018 0.000 1.046 593 A HN 0.632 nan 8.150 nan 0.000 0.523 594 K N 0.836 121.270 120.400 0.057 0.000 2.877 594 K HA 0.387 4.706 4.320 -0.002 0.000 0.176 594 K C -1.424 175.215 176.600 0.065 0.000 1.075 594 K CA -0.507 55.807 56.287 0.046 0.000 0.939 594 K CB 0.880 33.397 32.500 0.029 0.000 1.237 594 K HN 0.222 nan 8.250 nan 0.000 0.607 595 L N 2.226 123.491 121.223 0.071 0.000 2.700 595 L HA -0.100 4.238 4.340 -0.002 0.000 0.276 595 L C 0.734 177.599 176.870 -0.008 0.000 1.200 595 L CA 0.845 55.709 54.840 0.040 0.000 0.951 595 L CB 0.084 42.123 42.059 -0.033 0.000 1.226 595 L HN 0.589 nan 8.230 nan 0.000 0.489 596 L N 2.651 123.884 121.223 0.017 0.000 2.586 596 L HA 0.266 4.605 4.340 -0.002 0.000 0.204 596 L C -0.185 176.505 176.870 -0.300 0.000 1.053 596 L CA -0.242 54.564 54.840 -0.056 0.000 0.856 596 L CB 0.313 42.482 42.059 0.183 0.000 1.192 596 L HN 0.648 nan 8.230 nan 0.000 0.484 597 H N -2.495 116.562 119.070 -0.021 0.000 2.946 597 H HA 0.333 4.888 4.556 -0.002 0.000 0.365 597 H C -0.234 175.065 175.328 -0.048 0.000 1.197 597 H CA -0.610 55.418 56.048 -0.033 0.000 1.131 597 H CB 2.326 32.077 29.762 -0.018 0.000 1.849 597 H HN -0.250 nan 8.280 nan 0.000 0.555 598 K N 0.484 120.924 120.400 0.067 0.000 2.274 598 K HA 0.404 4.722 4.320 -0.002 0.000 0.219 598 K C -0.892 175.711 176.600 0.006 0.000 1.058 598 K CA 0.237 56.523 56.287 -0.002 0.000 0.920 598 K CB 0.561 33.031 32.500 -0.051 0.000 1.124 598 K HN 0.500 nan 8.250 nan 0.000 0.464 599 L N 0.907 122.137 121.223 0.011 0.000 0.584 599 L HA -0.177 4.161 4.340 -0.002 0.000 0.356 599 L C -0.961 175.896 176.870 -0.023 0.000 1.004 599 L CA 0.583 55.420 54.840 -0.005 0.000 1.223 599 L CB -0.696 41.353 42.059 -0.017 0.000 0.012 599 L HN 0.494 nan 8.230 nan 0.000 0.091 600 D N 0.626 121.012 120.400 -0.024 0.000 2.685 600 D HA 0.395 5.034 4.640 -0.002 0.000 0.236 600 D C 0.045 176.330 176.300 -0.025 0.000 1.233 600 D CA -0.017 53.966 54.000 -0.028 0.000 0.760 600 D CB 2.001 42.785 40.800 -0.026 0.000 1.410 600 D HN 0.620 nan 8.370 nan 0.000 0.439 601 K N -0.479 119.904 120.400 -0.027 0.000 8.640 601 K HA -0.254 4.065 4.320 -0.002 0.000 0.409 601 K C 0.129 176.715 176.600 -0.023 0.000 0.538 601 K CA 2.411 58.684 56.287 -0.023 0.000 1.437 601 K CB -1.699 30.791 32.500 -0.017 0.000 0.799 601 K HN 0.469 nan 8.250 nan 0.000 1.060 602 T N 1.391 115.934 114.554 -0.018 0.000 2.723 602 T HA 0.300 4.649 4.350 -0.002 0.000 0.297 602 T C -0.530 174.158 174.700 -0.021 0.000 0.925 602 T CA -0.459 61.630 62.100 -0.017 0.000 1.030 602 T CB 0.053 68.914 68.868 -0.011 0.000 0.905 602 T HN 0.311 nan 8.240 nan 0.000 0.502 603 N N 5.273 123.956 118.700 -0.029 0.000 2.429 603 N HA 0.063 4.802 4.740 -0.002 0.000 0.298 603 N C 1.152 176.644 175.510 -0.030 0.000 1.256 603 N CA 0.184 53.213 53.050 -0.035 0.000 1.090 603 N CB 0.104 38.562 38.487 -0.049 0.000 1.477 603 N HN 0.628 nan 8.380 nan 0.000 0.491 604 R N 1.662 122.151 120.500 -0.019 0.000 2.054 604 R HA -0.016 4.323 4.340 -0.002 0.000 0.223 604 R C 1.088 177.380 176.300 -0.012 0.000 1.176 604 R CA 1.705 57.798 56.100 -0.011 0.000 0.934 604 R CB 0.173 30.473 30.300 -0.001 0.000 0.828 604 R HN 0.518 nan 8.270 nan 0.000 0.441 605 K N -3.899 116.511 120.400 0.017 0.000 2.906 605 K HA 0.123 4.442 4.320 -0.002 0.000 0.253 605 K C -0.719 176.012 176.600 0.218 0.000 2.741 605 K CA 0.035 56.348 56.287 0.043 0.000 1.527 605 K CB 0.428 32.936 32.500 0.014 0.000 2.983 605 K HN 0.077 nan 8.250 nan 0.000 0.405 606 S N 0.102 115.922 115.700 0.200 0.000 2.638 606 S HA 0.019 4.488 4.470 -0.002 0.000 0.796 606 S C -0.839 173.780 174.600 0.032 0.000 0.752 606 S CA -0.099 58.163 58.200 0.103 0.000 1.604 606 S CB -0.195 63.042 63.200 0.062 0.000 1.157 606 S HN 0.406 nan 8.310 nan 0.000 0.253 607 K N 2.017 122.407 120.400 -0.016 0.000 2.487 607 K HA 0.117 4.436 4.320 -0.002 0.000 0.192 607 K C 0.474 177.013 176.600 -0.101 0.000 1.027 607 K CA 0.371 56.631 56.287 -0.045 0.000 1.054 607 K CB 0.131 32.618 32.500 -0.021 0.000 0.824 607 K HN 0.408 nan 8.250 nan 0.000 0.510 608 K N 1.320 121.638 120.400 -0.137 0.000 2.578 608 K HA 0.241 4.560 4.320 -0.002 0.000 0.250 608 K C -2.898 173.587 176.600 -0.192 0.000 0.955 608 K CA -2.300 53.900 56.287 -0.145 0.000 0.825 608 K CB 1.683 34.118 32.500 -0.108 0.000 1.151 608 K HN -0.312 nan 8.250 nan 0.000 0.432 609 P HA 0.058 nan 4.420 nan 0.000 0.261 609 P C -2.472 174.733 177.300 -0.160 0.000 1.203 609 P CA -0.681 62.308 63.100 -0.186 0.000 0.767 609 P CB -0.001 31.612 31.700 -0.145 0.000 0.785 610 P HA 0.191 nan 4.420 nan 0.000 0.272 610 P C 0.809 177.982 177.300 -0.211 0.000 1.230 610 P CA -0.075 62.885 63.100 -0.233 0.000 0.788 610 P CB 0.601 32.139 31.700 -0.270 0.000 0.949 611 M N 0.129 119.565 119.600 -0.272 0.000 2.501 611 M HA 0.146 4.625 4.480 -0.002 0.000 0.261 611 M C -0.003 176.287 176.300 -0.018 0.000 1.129 611 M CA 0.980 56.207 55.300 -0.122 0.000 1.126 611 M CB -0.095 32.490 32.600 -0.025 0.000 1.359 611 M HN 0.411 nan 8.290 nan 0.000 0.471 612 F N -2.565 117.312 119.950 -0.123 0.000 2.779 612 F HA 0.767 5.293 4.527 -0.002 0.000 0.316 612 F C -1.075 174.611 175.800 -0.189 0.000 1.164 612 F CA -1.858 56.044 58.000 -0.165 0.000 0.924 612 F CB 0.284 39.200 39.000 -0.140 0.000 1.348 612 F HN -0.240 nan 8.300 nan 0.000 0.467 613 A N 0.236 123.098 122.820 0.069 0.000 2.269 613 A HA 0.908 5.227 4.320 -0.002 0.000 0.327 613 A C -0.472 177.167 177.584 0.092 0.000 1.112 613 A CA -0.173 51.838 52.037 -0.043 0.000 0.865 613 A CB 1.407 20.287 19.000 -0.202 0.000 1.227 613 A HN 1.237 nan 8.150 nan 0.000 0.498 614 T N -0.665 113.902 114.554 0.022 0.000 2.733 614 T HA 0.297 4.646 4.350 -0.002 0.000 0.312 614 T C -1.195 173.508 174.700 0.006 0.000 1.590 614 T CA -0.722 61.402 62.100 0.040 0.000 1.005 614 T CB 0.906 69.842 68.868 0.114 0.000 1.528 614 T HN 0.783 nan 8.240 nan 0.000 0.496 615 K N 0.949 121.354 120.400 0.007 0.000 2.466 615 K HA 0.300 4.618 4.320 -0.002 0.000 0.278 615 K C 1.171 177.769 176.600 -0.004 0.000 1.048 615 K CA 1.717 58.005 56.287 0.002 0.000 1.088 615 K CB -0.495 32.007 32.500 0.003 0.000 0.884 615 K HN 1.093 nan 8.250 nan 0.000 0.478 616 G N 3.391 112.186 108.800 -0.009 0.000 2.143 616 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.249 616 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.249 616 G C 0.019 174.904 174.900 -0.026 0.000 0.981 616 G CA 0.409 45.498 45.100 -0.017 0.000 0.665 616 G HN 0.607 nan 8.290 nan 0.000 0.528 617 M N -0.837 118.747 119.600 -0.028 0.000 2.369 617 M HA 0.759 5.238 4.480 -0.002 0.000 0.291 617 M C 0.599 176.876 176.300 -0.039 0.000 1.178 617 M CA -0.167 55.110 55.300 -0.040 0.000 0.996 617 M CB 0.934 33.503 32.600 -0.052 0.000 1.472 617 M HN 0.109 nan 8.290 nan 0.000 0.496 618 K N 0.488 120.864 120.400 -0.041 0.000 2.126 618 K HA 0.761 5.080 4.320 -0.002 0.000 0.245 618 K C -1.421 175.174 176.600 -0.009 0.000 1.068 618 K CA -0.627 55.642 56.287 -0.030 0.000 0.877 618 K CB 1.838 34.314 32.500 -0.041 0.000 1.406 618 K HN 0.612 nan 8.250 nan 0.000 0.490 619 I N 0.623 121.205 120.570 0.020 0.000 2.961 619 I HA 0.358 4.527 4.170 -0.002 0.000 0.303 619 I C -1.959 174.207 176.117 0.083 0.000 1.505 619 I CA -0.844 60.495 61.300 0.065 0.000 0.964 619 I CB 2.065 40.133 38.000 0.113 0.000 1.348 619 I HN 0.611 nan 8.210 nan 0.000 0.508 620 I N 4.547 125.192 120.570 0.124 0.000 2.603 620 I HA 0.849 5.018 4.170 -0.002 0.000 0.276 620 I C -1.207 175.012 176.117 0.170 0.000 1.133 620 I CA 0.197 61.558 61.300 0.101 0.000 1.070 620 I CB 1.054 39.025 38.000 -0.049 0.000 1.215 620 I HN 0.591 nan 8.210 nan 0.000 0.487 621 A N 4.227 127.145 122.820 0.163 0.000 2.599 621 A HA 0.660 4.979 4.320 -0.002 0.000 0.290 621 A C -1.084 176.542 177.584 0.070 0.000 1.101 621 A CA -0.770 51.355 52.037 0.147 0.000 0.674 621 A CB 1.012 20.120 19.000 0.180 0.000 1.277 621 A HN 0.610 nan 8.150 nan 0.000 0.419 622 E N -0.303 119.910 120.200 0.021 0.000 2.392 622 E HA 0.373 4.722 4.350 -0.002 0.000 0.264 622 E C -1.290 175.164 176.600 -0.244 0.000 1.024 622 E CA 0.170 56.505 56.400 -0.107 0.000 0.903 622 E CB 0.659 30.322 29.700 -0.062 0.000 0.963 622 E HN 0.373 nan 8.360 nan 0.000 0.432 623 L N 2.443 123.330 121.223 -0.559 0.000 2.327 623 L HA 0.427 4.766 4.340 -0.002 0.000 0.258 623 L C -0.587 175.910 176.870 -0.622 0.000 1.024 623 L CA -0.316 54.063 54.840 -0.767 0.000 0.825 623 L CB 2.182 43.473 42.059 -1.280 0.000 1.386 623 L HN 0.500 nan 8.230 nan 0.000 0.417 624 E N -0.733 119.221 120.200 -0.409 0.000 2.343 624 E HA 0.598 4.947 4.350 -0.002 0.000 0.278 624 E C -1.475 175.055 176.600 -0.117 0.000 0.910 624 E CA -0.555 55.731 56.400 -0.191 0.000 0.757 624 E CB 2.421 32.048 29.700 -0.121 0.000 1.218 624 E HN 0.677 nan 8.360 nan 0.000 0.435 625 T N -0.815 113.721 114.554 -0.030 0.000 2.942 625 T HA 0.267 4.616 4.350 -0.002 0.000 0.289 625 T C 0.697 175.386 174.700 -0.018 0.000 1.044 625 T CA -0.801 61.287 62.100 -0.021 0.000 1.023 625 T CB 1.754 70.630 68.868 0.014 0.000 1.123 625 T HN 0.230 nan 8.240 nan 0.000 0.512 626 Q N 0.703 120.491 119.800 -0.021 0.000 2.212 626 Q HA 0.133 4.472 4.340 -0.002 0.000 0.199 626 Q C 0.991 176.989 176.000 -0.004 0.000 0.950 626 Q CA 1.087 56.881 55.803 -0.014 0.000 0.863 626 Q CB 0.043 28.771 28.738 -0.017 0.000 0.944 626 Q HN 0.973 nan 8.270 nan 0.000 0.465 627 T N -1.903 112.652 114.554 0.001 0.000 2.909 627 T HA 0.548 4.897 4.350 -0.002 0.000 0.299 627 T C -2.916 171.789 174.700 0.009 0.000 1.073 627 T CA -2.248 59.857 62.100 0.008 0.000 0.999 627 T CB 2.386 71.268 68.868 0.022 0.000 1.098 627 T HN -0.266 nan 8.240 nan 0.000 0.477 628 P HA 0.314 nan 4.420 nan 0.000 0.265 628 P C -0.626 176.666 177.300 -0.012 0.000 1.187 628 P CA -0.428 62.666 63.100 -0.009 0.000 0.766 628 P CB 0.565 32.245 31.700 -0.033 0.000 0.820 629 V N 3.716 123.624 119.914 -0.010 0.000 2.876 629 V HA 0.438 4.557 4.120 -0.002 0.000 0.312 629 V C -0.830 175.264 176.094 -0.000 0.000 1.085 629 V CA -0.798 61.501 62.300 -0.001 0.000 0.945 629 V CB 1.784 33.593 31.823 -0.023 0.000 1.017 629 V HN 0.580 nan 8.190 nan 0.000 0.428 630 C N 7.794 127.130 119.300 0.061 0.000 2.593 630 C HA 0.778 5.237 4.460 -0.002 0.000 0.409 630 C C 0.284 175.343 174.990 0.115 0.000 1.304 630 C CA -0.240 58.806 59.018 0.047 0.000 2.007 630 C CB -0.804 26.932 27.740 -0.007 0.000 2.614 630 C HN 1.078 nan 8.230 nan 0.000 0.585 631 M N 1.604 121.216 119.600 0.020 0.000 2.694 631 M HA 0.638 5.116 4.480 -0.002 0.000 0.276 631 M C -1.759 174.541 176.300 -0.001 0.000 1.167 631 M CA -0.434 54.869 55.300 0.005 0.000 0.849 631 M CB 1.824 34.338 32.600 -0.143 0.000 1.705 631 M HN 0.421 nan 8.290 nan 0.000 0.504 632 E N 0.966 121.185 120.200 0.031 0.000 2.392 632 E HA 0.538 4.887 4.350 -0.002 0.000 0.269 632 E C -1.212 175.435 176.600 0.078 0.000 0.924 632 E CA -1.003 55.434 56.400 0.062 0.000 0.784 632 E CB 2.228 32.054 29.700 0.211 0.000 1.292 632 E HN 0.695 nan 8.360 nan 0.000 0.447 633 R N 0.663 121.195 120.500 0.054 0.000 2.583 633 R HA -0.047 4.292 4.340 -0.002 0.000 0.274 633 R C 1.126 177.495 176.300 0.115 0.000 0.998 633 R CA 0.085 56.233 56.100 0.080 0.000 1.081 633 R CB 0.095 30.407 30.300 0.021 0.000 0.940 633 R HN 0.504 nan 8.270 nan 0.000 0.413 634 F N 2.776 122.740 119.950 0.024 0.000 2.154 634 F HA -0.269 4.257 4.527 -0.002 0.000 0.301 634 F C 2.257 178.026 175.800 -0.052 0.000 1.087 634 F CA 2.160 60.163 58.000 0.005 0.000 1.274 634 F CB -0.068 38.946 39.000 0.022 0.000 1.009 634 F HN 0.682 nan 8.300 nan 0.000 0.485 635 E N -0.319 119.886 120.200 0.009 0.000 2.160 635 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 635 E C 1.481 177.910 176.600 -0.285 0.000 0.991 635 E CA 1.829 58.142 56.400 -0.146 0.000 0.810 635 E CB -0.131 29.519 29.700 -0.084 0.000 0.742 635 E HN 0.464 nan 8.360 nan 0.000 0.466 636 D N -1.234 119.004 120.400 -0.271 0.000 2.290 636 D HA -0.011 4.628 4.640 -0.002 0.000 0.224 636 D C -0.266 175.551 176.300 -0.805 0.000 0.967 636 D CA 0.943 54.649 54.000 -0.489 0.000 0.893 636 D CB 0.259 40.858 40.800 -0.336 0.000 1.037 636 D HN 0.178 nan 8.370 nan 0.000 0.477 637 Y N 0.966 121.169 120.300 -0.161 0.000 2.400 637 Y HA 0.259 4.808 4.550 -0.002 0.000 0.335 637 Y C 1.137 176.911 175.900 -0.211 0.000 1.066 637 Y CA -0.604 57.402 58.100 -0.156 0.000 1.285 637 Y CB 1.097 39.500 38.460 -0.095 0.000 1.103 637 Y HN -0.259 nan 8.280 nan 0.000 0.490 638 Q N 0.980 120.595 119.800 -0.308 0.000 2.029 638 Q HA -0.253 4.086 4.340 -0.002 0.000 0.209 638 Q C 0.868 176.743 176.000 -0.210 0.000 0.999 638 Q CA 2.319 57.715 55.803 -0.678 0.000 0.857 638 Q CB -0.198 28.024 28.738 -0.860 0.000 0.926 638 Q HN 0.831 nan 8.270 nan 0.000 0.415 639 Y N -0.657 119.609 120.300 -0.057 0.000 2.574 639 Y HA -0.100 4.449 4.550 -0.002 0.000 0.294 639 Y C 1.939 177.895 175.900 0.093 0.000 1.142 639 Y CA 0.509 58.624 58.100 0.025 0.000 1.314 639 Y CB 0.131 38.584 38.460 -0.012 0.000 0.991 639 Y HN 0.188 nan 8.280 nan 0.000 0.555 640 M N -1.676 118.039 119.600 0.191 0.000 2.541 640 M HA 0.198 4.677 4.480 -0.002 0.000 0.252 640 M C 1.784 178.212 176.300 0.214 0.000 1.125 640 M CA 0.590 55.986 55.300 0.159 0.000 1.091 640 M CB -0.761 31.854 32.600 0.025 0.000 1.420 640 M HN 0.232 nan 8.290 nan 0.000 0.486 641 G N -0.185 108.760 108.800 0.241 0.000 3.377 641 G HA2 0.173 4.132 3.960 -0.002 0.000 0.257 641 G HA3 0.173 4.132 3.960 -0.002 0.000 0.257 641 G C 0.453 175.596 174.900 0.406 0.000 1.038 641 G CA -0.359 44.927 45.100 0.311 0.000 0.809 641 G HN 0.318 nan 8.290 nan 0.000 0.526 642 R N 0.565 121.258 120.500 0.322 0.000 2.294 642 R HA 0.613 4.952 4.340 -0.002 0.000 0.319 642 R C -1.159 175.242 176.300 0.169 0.000 0.984 642 R CA -0.682 55.487 56.100 0.116 0.000 0.861 642 R CB 0.524 30.732 30.300 -0.152 0.000 1.104 642 R HN 0.083 nan 8.270 nan 0.000 0.451 643 F N 0.183 120.201 119.950 0.112 0.000 2.613 643 F HA 0.578 5.104 4.527 -0.002 0.000 0.310 643 F C -1.040 174.849 175.800 0.147 0.000 1.085 643 F CA -1.014 57.052 58.000 0.111 0.000 0.945 643 F CB 1.895 40.956 39.000 0.103 0.000 1.298 643 F HN 0.422 nan 8.300 nan 0.000 0.455 644 T N 1.438 116.205 114.554 0.355 0.000 2.861 644 T HA 0.744 5.092 4.350 -0.002 0.000 0.287 644 T C -1.350 173.530 174.700 0.301 0.000 1.003 644 T CA -0.687 61.558 62.100 0.243 0.000 0.977 644 T CB 1.434 70.349 68.868 0.077 0.000 0.996 644 T HN 0.644 nan 8.240 nan 0.000 0.448 645 L N 3.033 124.422 121.223 0.277 0.000 2.325 645 L HA 0.639 4.978 4.340 -0.002 0.000 0.279 645 L C 0.667 177.651 176.870 0.190 0.000 1.054 645 L CA -0.381 54.621 54.840 0.270 0.000 0.804 645 L CB 1.309 43.543 42.059 0.291 0.000 1.200 645 L HN 0.676 nan 8.230 nan 0.000 0.436 646 R N 1.233 121.850 120.500 0.195 0.000 2.513 646 R HA 0.270 4.609 4.340 -0.002 0.000 0.301 646 R C -1.122 175.246 176.300 0.112 0.000 0.968 646 R CA -0.657 55.528 56.100 0.142 0.000 0.872 646 R CB 1.754 32.160 30.300 0.176 0.000 1.177 646 R HN 0.490 nan 8.270 nan 0.000 0.444 647 D N 2.883 123.341 120.400 0.097 0.000 2.973 647 D HA 0.062 4.701 4.640 -0.002 0.000 0.263 647 D C -0.488 175.848 176.300 0.060 0.000 1.266 647 D CA 0.041 54.088 54.000 0.079 0.000 0.975 647 D CB 0.329 41.207 40.800 0.130 0.000 1.032 647 D HN 0.223 nan 8.370 nan 0.000 0.510 648 Q N -0.030 119.800 119.800 0.050 0.000 2.452 648 Q HA -0.174 4.164 4.340 -0.002 0.000 0.318 648 Q C 0.595 176.620 176.000 0.042 0.000 1.386 648 Q CA 1.307 57.134 55.803 0.040 0.000 0.872 648 Q CB -1.774 26.980 28.738 0.027 0.000 1.151 648 Q HN 0.641 nan 8.270 nan 0.000 0.417 649 G N -1.622 107.206 108.800 0.047 0.000 2.201 649 G HA2 0.161 4.120 3.960 -0.002 0.000 0.102 649 G HA3 0.161 4.120 3.960 -0.002 0.000 0.102 649 G C -0.667 174.255 174.900 0.037 0.000 0.833 649 G CA 0.380 45.504 45.100 0.039 0.000 1.207 649 G HN 0.619 nan 8.290 nan 0.000 0.435 650 T N 0.832 115.409 114.554 0.039 0.000 3.418 650 T HA 0.540 4.888 4.350 -0.002 0.000 0.315 650 T C -0.022 174.699 174.700 0.036 0.000 1.447 650 T CA 1.408 63.526 62.100 0.030 0.000 1.641 650 T CB -0.495 68.388 68.868 0.025 0.000 0.904 650 T HN 1.876 nan 8.240 nan 0.000 0.640 651 T N 1.007 115.583 114.554 0.037 0.000 0.541 651 T HA -0.158 4.191 4.350 -0.002 0.000 0.774 651 T C 0.736 175.485 174.700 0.082 0.000 0.992 651 T CA 1.604 63.733 62.100 0.048 0.000 4.077 651 T CB -0.999 67.889 68.868 0.033 0.000 2.303 651 T HN 1.626 nan 8.240 nan 0.000 0.398 652 V N -2.476 117.500 119.914 0.103 0.000 3.091 652 V HA 0.726 4.844 4.120 -0.002 0.000 0.245 652 V C 0.180 176.357 176.094 0.138 0.000 1.769 652 V CA 0.714 63.092 62.300 0.130 0.000 0.989 652 V CB -0.573 31.365 31.823 0.192 0.000 0.961 652 V HN 2.145 nan 8.190 nan 0.000 0.382 653 A N 0.373 123.286 122.820 0.156 0.000 2.568 653 A HA 1.008 5.326 4.320 -0.002 0.000 0.291 653 A C -1.163 176.497 177.584 0.127 0.000 1.159 653 A CA -0.102 52.024 52.037 0.148 0.000 0.679 653 A CB 2.107 21.242 19.000 0.225 0.000 1.285 653 A HN 1.621 nan 8.150 nan 0.000 0.428 654 V N -2.957 116.996 119.914 0.065 0.000 3.012 654 V HA 1.004 5.123 4.120 -0.002 0.000 0.307 654 V C -0.163 175.808 176.094 -0.206 0.000 1.166 654 V CA 0.074 62.369 62.300 -0.009 0.000 0.974 654 V CB 1.166 32.993 31.823 0.006 0.000 1.040 654 V HN 2.324 nan 8.190 nan 0.000 0.428 655 G N 2.054 110.531 108.800 -0.537 0.000 2.601 655 G HA2 0.698 4.657 3.960 -0.002 0.000 0.291 655 G HA3 0.698 4.657 3.960 -0.002 0.000 0.291 655 G C -1.642 172.517 174.900 -1.235 0.000 1.456 655 G CA -0.646 43.920 45.100 -0.889 0.000 0.804 655 G HN 1.152 nan 8.290 nan 0.000 0.499 656 K N -0.739 119.274 120.400 -0.644 0.000 2.385 656 K HA 0.773 5.092 4.320 -0.002 0.000 0.248 656 K C -0.768 175.950 176.600 0.197 0.000 0.955 656 K CA -0.887 55.256 56.287 -0.240 0.000 0.816 656 K CB 2.527 34.817 32.500 -0.351 0.000 1.250 656 K HN 0.966 nan 8.250 nan 0.000 0.434 657 V N 1.066 121.218 119.914 0.396 0.000 2.567 657 V HA 0.260 4.379 4.120 -0.002 0.000 0.289 657 V C 0.018 176.258 176.094 0.243 0.000 1.049 657 V CA -0.224 62.313 62.300 0.396 0.000 0.969 657 V CB 1.365 33.329 31.823 0.234 0.000 0.995 657 V HN 0.753 nan 8.190 nan 0.000 0.471 658 V N 4.670 124.710 119.914 0.209 0.000 3.612 658 V HA 0.535 4.654 4.120 -0.002 0.000 0.268 658 V C 0.447 176.596 176.094 0.092 0.000 1.365 658 V CA 0.916 63.290 62.300 0.123 0.000 1.044 658 V CB -0.289 31.584 31.823 0.083 0.000 0.820 658 V HN 1.032 nan 8.190 nan 0.000 0.444 659 K N 0.585 121.058 120.400 0.121 0.000 2.557 659 K HA 0.435 4.754 4.320 -0.002 0.000 0.257 659 K C -1.573 175.094 176.600 0.112 0.000 0.933 659 K CA -0.691 55.645 56.287 0.081 0.000 0.820 659 K CB 1.800 34.338 32.500 0.063 0.000 1.330 659 K HN 0.040 nan 8.250 nan 0.000 0.432 660 I N 4.648 125.244 120.570 0.045 0.000 2.488 660 I HA 0.388 4.557 4.170 -0.002 0.000 0.299 660 I C -0.248 175.907 176.117 0.063 0.000 0.984 660 I CA -0.707 60.624 61.300 0.052 0.000 1.250 660 I CB 1.071 39.035 38.000 -0.060 0.000 1.389 660 I HN 0.590 nan 8.210 nan 0.000 0.488 661 L N 4.003 125.282 121.223 0.094 0.000 2.365 661 L HA 0.326 4.665 4.340 -0.002 0.000 0.273 661 L C -0.541 176.372 176.870 0.071 0.000 1.000 661 L CA -0.842 54.041 54.840 0.072 0.000 0.819 661 L CB 1.847 43.945 42.059 0.065 0.000 1.284 661 L HN 0.808 nan 8.230 nan 0.000 0.418 662 D N 0.000 120.436 120.400 0.059 0.000 6.856 662 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 662 D CA 0.000 54.032 54.000 0.054 0.000 0.868 662 D CB 0.000 40.823 40.800 0.038 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683