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 1wod_1_A DATA FIRST_RESID 3 DATA SEQUENCE GKITVFAAAS LTNAMQDIAT QFKKEKGVDV VSSFASSSTL ARQIEAGAPA DATA SEQUENCE DLFISADQKW MDYAVDKKAI DTATRQTLLG NSLVVVAPKA SVQKDFTIDS DATA SEQUENCE KTNWTSLLNG GRLAVGDPEH VPAGIYAKEA LQKLGAWDTL SPKLAPAEDV DATA SEQUENCE RGALALVERN EAPLGIVYGS DAVASKGVKV VATFPEDSHK KVEYPVAVVE DATA SEQUENCE GHNNATVKAF YDYLKGPQAA EIFKRYGFTI K 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.906 174.900 0.009 0.000 0.946 3 G CA 0.000 45.107 45.100 0.011 0.000 0.502 4 K N -0.045 120.358 120.400 0.005 0.000 2.468 4 K HA 0.687 5.007 4.320 0.000 0.000 0.252 4 K C -1.347 175.240 176.600 -0.022 0.000 0.932 4 K CA -0.702 55.579 56.287 -0.010 0.000 0.794 4 K CB 1.978 34.472 32.500 -0.011 0.000 1.241 4 K HN 0.396 nan 8.250 nan 0.000 0.428 5 I N 2.436 122.964 120.570 -0.069 0.000 2.441 5 I HA 0.261 4.431 4.170 0.000 0.000 0.295 5 I C -0.399 175.645 176.117 -0.122 0.000 0.994 5 I CA -0.719 60.518 61.300 -0.106 0.000 1.144 5 I CB 2.247 40.106 38.000 -0.234 0.000 1.314 5 I HN 0.507 nan 8.210 nan 0.000 0.445 6 T N 5.528 120.032 114.554 -0.084 0.000 2.772 6 T HA 0.455 4.805 4.350 0.000 0.000 0.288 6 T C -0.296 174.374 174.700 -0.050 0.000 0.994 6 T CA -0.440 61.623 62.100 -0.062 0.000 0.951 6 T CB 1.416 70.251 68.868 -0.056 0.000 0.933 6 T HN 0.161 nan 8.240 nan 0.000 0.447 7 V N 4.476 124.398 119.914 0.014 0.000 2.459 7 V HA 0.506 4.626 4.120 0.000 0.000 0.295 7 V C -0.842 175.413 176.094 0.270 0.000 1.029 7 V CA -0.891 61.473 62.300 0.108 0.000 0.874 7 V CB 1.230 33.117 31.823 0.106 0.000 0.985 7 V HN 0.706 nan 8.190 nan 0.000 0.438 8 F N 3.543 123.506 119.950 0.022 0.000 2.388 8 F HA 0.789 5.316 4.527 0.000 0.000 0.358 8 F C 0.467 176.387 175.800 0.200 0.000 1.122 8 F CA -1.180 56.845 58.000 0.043 0.000 1.056 8 F CB 1.412 40.439 39.000 0.045 0.000 1.155 8 F HN 0.560 nan 8.300 nan 0.000 0.461 9 A N 2.433 125.392 122.820 0.232 0.000 2.435 9 A HA 0.837 5.157 4.320 0.000 0.000 0.304 9 A C -0.524 177.271 177.584 0.350 0.000 1.064 9 A CA -0.714 51.505 52.037 0.304 0.000 0.727 9 A CB 1.009 20.210 19.000 0.335 0.000 1.284 9 A HN 0.886 nan 8.150 nan 0.000 0.415 10 A N 0.757 123.764 122.820 0.311 0.000 2.587 10 A HA 0.423 4.743 4.320 0.000 0.000 0.233 10 A C 1.573 179.362 177.584 0.343 0.000 1.049 10 A CA 0.559 52.768 52.037 0.287 0.000 0.754 10 A CB -0.307 18.849 19.000 0.259 0.000 0.977 10 A HN 2.232 nan 8.150 nan 0.000 0.509 11 A N 2.098 125.083 122.820 0.275 0.000 1.986 11 A HA -0.124 4.196 4.320 0.000 0.000 0.220 11 A C 2.342 180.026 177.584 0.167 0.000 1.171 11 A CA 2.396 54.564 52.037 0.219 0.000 0.640 11 A CB -1.130 17.964 19.000 0.157 0.000 0.811 11 A HN 1.808 nan 8.150 nan 0.000 0.451 12 S N -0.388 115.486 115.700 0.290 0.000 2.500 12 S HA -0.008 4.462 4.470 0.000 0.000 0.239 12 S C 1.359 176.144 174.600 0.307 0.000 0.989 12 S CA 1.274 59.677 58.200 0.339 0.000 0.951 12 S CB -0.506 63.015 63.200 0.535 0.000 0.759 12 S HN 0.465 nan 8.310 nan 0.000 0.523 13 L N 1.197 122.552 121.223 0.221 0.000 2.592 13 L HA 0.112 4.452 4.340 0.000 0.000 0.227 13 L C 2.209 178.995 176.870 -0.140 0.000 1.127 13 L CA 0.177 55.081 54.840 0.107 0.000 0.884 13 L CB -0.749 41.398 42.059 0.147 0.000 1.065 13 L HN 0.265 nan 8.230 nan 0.000 0.457 14 T N 0.514 114.776 114.554 -0.486 0.000 2.592 14 T HA -0.266 4.084 4.350 0.000 0.000 0.267 14 T C 1.520 175.828 174.700 -0.654 0.000 1.060 14 T CA 2.505 63.913 62.100 -1.153 0.000 1.167 14 T CB -0.290 68.076 68.868 -0.837 0.000 0.863 14 T HN 0.468 nan 8.240 nan 0.000 0.431 15 N N 1.259 119.677 118.700 -0.469 0.000 2.135 15 N HA 0.132 4.872 4.740 0.000 0.000 0.186 15 N C 2.171 177.322 175.510 -0.600 0.000 1.027 15 N CA 1.034 53.770 53.050 -0.523 0.000 0.849 15 N CB -0.439 37.633 38.487 -0.693 0.000 1.002 15 N HN 0.405 nan 8.380 nan 0.000 0.425 16 A N 1.094 123.518 122.820 -0.659 0.000 1.883 16 A HA -0.135 4.185 4.320 0.000 0.000 0.217 16 A C 2.096 179.617 177.584 -0.104 0.000 1.186 16 A CA 1.343 53.196 52.037 -0.307 0.000 0.624 16 A CB -0.459 18.539 19.000 -0.003 0.000 0.822 16 A HN 0.123 nan 8.150 nan 0.000 0.444 17 M N -0.677 118.927 119.600 0.008 0.000 2.159 17 M HA -0.170 4.310 4.480 0.000 0.000 0.263 17 M C 2.252 178.671 176.300 0.199 0.000 1.063 17 M CA 1.527 56.939 55.300 0.187 0.000 1.110 17 M CB -1.331 31.534 32.600 0.441 0.000 1.374 17 M HN 0.554 nan 8.290 nan 0.000 0.411 18 Q N -0.055 119.831 119.800 0.144 0.000 2.084 18 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 18 Q C 1.618 177.688 176.000 0.115 0.000 0.978 18 Q CA 1.421 57.310 55.803 0.144 0.000 0.844 18 Q CB -0.011 28.779 28.738 0.087 0.000 0.898 18 Q HN 0.440 nan 8.270 nan 0.000 0.426 19 D N 0.353 120.810 120.400 0.095 0.000 2.117 19 D HA -0.118 4.522 4.640 0.000 0.000 0.198 19 D C 1.758 178.135 176.300 0.129 0.000 0.982 19 D CA 0.917 54.992 54.000 0.125 0.000 0.828 19 D CB -0.104 40.811 40.800 0.192 0.000 0.967 19 D HN 0.224 nan 8.370 nan 0.000 0.464 20 I N 1.024 121.659 120.570 0.108 0.000 2.226 20 I HA -0.269 3.901 4.170 0.000 0.000 0.245 20 I C 2.406 178.695 176.117 0.287 0.000 1.100 20 I CA 1.081 62.486 61.300 0.176 0.000 1.374 20 I CB -0.177 37.864 38.000 0.069 0.000 1.057 20 I HN -0.066 nan 8.210 nan 0.000 0.413 21 A N 0.113 123.072 122.820 0.232 0.000 1.933 21 A HA -0.204 4.116 4.320 0.000 0.000 0.218 21 A C 2.376 180.057 177.584 0.162 0.000 1.175 21 A CA 2.416 54.558 52.037 0.174 0.000 0.628 21 A CB -1.047 18.008 19.000 0.091 0.000 0.814 21 A HN 0.382 nan 8.150 nan 0.000 0.444 22 T N -0.695 113.942 114.554 0.139 0.000 2.708 22 T HA -0.163 4.187 4.350 0.000 0.000 0.266 22 T C 2.128 176.895 174.700 0.111 0.000 1.037 22 T CA 1.794 63.958 62.100 0.106 0.000 1.146 22 T CB -0.219 68.705 68.868 0.093 0.000 0.865 22 T HN 0.571 nan 8.240 nan 0.000 0.435 23 Q N 0.110 120.001 119.800 0.152 0.000 2.084 23 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 23 Q C 1.856 177.933 176.000 0.128 0.000 0.978 23 Q CA 1.441 57.341 55.803 0.160 0.000 0.844 23 Q CB -0.530 28.351 28.738 0.239 0.000 0.898 23 Q HN 0.529 nan 8.270 nan 0.000 0.426 24 F N 0.679 120.592 119.950 -0.061 0.000 2.134 24 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 24 F C 2.005 177.717 175.800 -0.146 0.000 1.097 24 F CA 1.733 59.572 58.000 -0.269 0.000 1.264 24 F CB -0.155 38.716 39.000 -0.215 0.000 1.001 24 F HN 0.032 nan 8.300 nan 0.000 0.479 25 K N 0.724 121.137 120.400 0.021 0.000 2.057 25 K HA -0.182 4.138 4.320 0.000 0.000 0.207 25 K C 1.995 178.532 176.600 -0.104 0.000 1.049 25 K CA 1.561 57.813 56.287 -0.058 0.000 0.931 25 K CB -0.289 32.217 32.500 0.011 0.000 0.714 25 K HN -0.012 nan 8.250 nan 0.000 0.440 26 K N 0.971 121.338 120.400 -0.055 0.000 1.985 26 K HA -0.086 4.234 4.320 0.000 0.000 0.210 26 K C 2.051 178.596 176.600 -0.091 0.000 1.047 26 K CA 2.068 58.327 56.287 -0.047 0.000 0.932 26 K CB -0.210 32.289 32.500 -0.001 0.000 0.716 26 K HN 0.333 nan 8.250 nan 0.000 0.439 27 E N -0.115 120.011 120.200 -0.123 0.000 2.072 27 E HA -0.116 4.234 4.350 0.000 0.000 0.191 27 E C 1.228 177.676 176.600 -0.253 0.000 0.985 27 E CA 1.001 57.312 56.400 -0.148 0.000 0.801 27 E CB 0.156 29.800 29.700 -0.093 0.000 0.750 27 E HN 0.108 nan 8.360 nan 0.000 0.452 28 K N -1.227 118.886 120.400 -0.478 0.000 2.373 28 K HA 0.178 4.498 4.320 0.000 0.000 0.200 28 K C 1.098 177.480 176.600 -0.363 0.000 1.054 28 K CA 0.691 56.675 56.287 -0.505 0.000 1.065 28 K CB 1.568 33.526 32.500 -0.903 0.000 0.886 28 K HN 0.252 nan 8.250 nan 0.000 0.546 29 G N 1.543 110.168 108.800 -0.292 0.000 2.184 29 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 29 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 29 G C 0.145 174.968 174.900 -0.127 0.000 0.975 29 G CA 0.378 45.378 45.100 -0.166 0.000 0.642 29 G HN 0.120 nan 8.290 nan 0.000 0.536 30 V N 0.701 120.517 119.914 -0.163 0.000 2.481 30 V HA 0.500 4.620 4.120 0.000 0.000 0.286 30 V C 0.210 176.330 176.094 0.043 0.000 1.042 30 V CA -0.758 61.533 62.300 -0.016 0.000 0.928 30 V CB 1.753 33.646 31.823 0.117 0.000 0.986 30 V HN 0.230 nan 8.190 nan 0.000 0.462 31 D N 2.564 122.974 120.400 0.017 0.000 2.351 31 D HA 0.405 5.045 4.640 0.000 0.000 0.251 31 D C -0.598 175.674 176.300 -0.047 0.000 1.137 31 D CA 0.316 54.315 54.000 -0.002 0.000 0.879 31 D CB 1.404 42.197 40.800 -0.011 0.000 1.181 31 D HN 0.266 nan 8.370 nan 0.000 0.448 32 V N 3.974 123.836 119.914 -0.086 0.000 2.407 32 V HA 0.298 4.418 4.120 0.000 0.000 0.291 32 V C -0.174 175.842 176.094 -0.130 0.000 1.018 32 V CA -0.828 61.338 62.300 -0.223 0.000 0.842 32 V CB 1.764 33.315 31.823 -0.455 0.000 0.996 32 V HN 0.253 nan 8.190 nan 0.000 0.426 33 V N 4.150 123.996 119.914 -0.114 0.000 2.370 33 V HA 0.503 4.623 4.120 0.000 0.000 0.283 33 V C 0.268 176.304 176.094 -0.098 0.000 1.023 33 V CA -0.120 62.137 62.300 -0.071 0.000 0.857 33 V CB 1.732 33.531 31.823 -0.040 0.000 0.985 33 V HN 0.890 nan 8.190 nan 0.000 0.443 34 S N 2.935 118.544 115.700 -0.150 0.000 2.537 34 S HA 0.619 5.089 4.470 0.000 0.000 0.301 34 S C -0.172 174.098 174.600 -0.550 0.000 1.092 34 S CA -0.526 57.456 58.200 -0.362 0.000 1.048 34 S CB 1.788 64.666 63.200 -0.538 0.000 1.053 34 S HN 0.750 nan 8.310 nan 0.000 0.501 35 S N 1.891 117.230 115.700 -0.602 0.000 2.519 35 S HA 0.732 5.202 4.470 0.000 0.000 0.309 35 S C -1.510 172.665 174.600 -0.708 0.000 1.100 35 S CA -0.617 57.239 58.200 -0.574 0.000 1.059 35 S CB -0.037 62.838 63.200 -0.542 0.000 1.008 35 S HN 0.421 nan 8.310 nan 0.000 0.478 36 F N 3.020 122.917 119.950 -0.089 0.000 2.469 36 F HA 0.890 5.417 4.527 0.000 0.000 0.332 36 F C 0.630 176.385 175.800 -0.074 0.000 1.103 36 F CA -0.310 57.665 58.000 -0.042 0.000 0.979 36 F CB 1.936 40.939 39.000 0.005 0.000 1.137 36 F HN 0.834 nan 8.300 nan 0.000 0.463 37 A N 0.774 123.669 122.820 0.123 0.000 2.438 37 A HA 0.574 4.894 4.320 0.000 0.000 0.301 37 A C -0.809 176.804 177.584 0.048 0.000 1.101 37 A CA -0.680 51.376 52.037 0.032 0.000 0.621 37 A CB 0.529 19.476 19.000 -0.089 0.000 1.350 37 A HN 0.648 nan 8.150 nan 0.000 0.496 38 S N 0.009 115.706 115.700 -0.004 0.000 2.568 38 S HA 0.270 4.740 4.470 0.000 0.000 0.282 38 S C 1.272 175.835 174.600 -0.062 0.000 1.338 38 S CA 0.473 58.663 58.200 -0.017 0.000 1.045 38 S CB 0.384 63.548 63.200 -0.060 0.000 0.873 38 S HN 1.106 nan 8.310 nan 0.000 0.516 39 S N 3.183 118.868 115.700 -0.025 0.000 2.400 39 S HA -0.129 4.341 4.470 0.000 0.000 0.232 39 S C 2.208 176.645 174.600 -0.272 0.000 1.025 39 S CA 1.445 59.675 58.200 0.050 0.000 0.993 39 S CB -0.564 62.712 63.200 0.128 0.000 0.808 39 S HN 0.940 nan 8.310 nan 0.000 0.478 40 S N 1.497 116.684 115.700 -0.855 0.000 2.355 40 S HA -0.121 4.349 4.470 0.000 0.000 0.222 40 S C 1.923 175.968 174.600 -0.926 0.000 1.031 40 S CA 1.557 58.723 58.200 -1.724 0.000 0.993 40 S CB -1.186 60.933 63.200 -1.802 0.000 0.859 40 S HN 0.438 nan 8.310 nan 0.000 0.453 41 T N 3.200 117.419 114.554 -0.559 0.000 2.746 41 T HA 0.079 4.429 4.350 0.000 0.000 0.267 41 T C 1.757 176.286 174.700 -0.284 0.000 1.039 41 T CA 1.571 63.446 62.100 -0.375 0.000 1.142 41 T CB -0.585 68.124 68.868 -0.264 0.000 0.866 41 T HN 0.311 nan 8.240 nan 0.000 0.444 42 L N 0.710 121.796 121.223 -0.229 0.000 2.056 42 L HA -0.043 4.297 4.340 0.000 0.000 0.207 42 L C 3.065 179.777 176.870 -0.263 0.000 1.078 42 L CA 1.164 55.901 54.840 -0.171 0.000 0.749 42 L CB -0.700 41.360 42.059 0.001 0.000 0.901 42 L HN 0.228 nan 8.230 nan 0.000 0.433 43 A N 0.148 122.772 122.820 -0.327 0.000 1.933 43 A HA -0.183 4.137 4.320 0.000 0.000 0.218 43 A C 2.407 179.965 177.584 -0.043 0.000 1.175 43 A CA 1.370 53.254 52.037 -0.255 0.000 0.628 43 A CB -0.435 18.670 19.000 0.174 0.000 0.814 43 A HN 0.322 nan 8.150 nan 0.000 0.444 44 R N -0.678 119.758 120.500 -0.106 0.000 2.115 44 R HA -0.104 4.236 4.340 0.000 0.000 0.230 44 R C 2.338 178.634 176.300 -0.007 0.000 1.111 44 R CA 1.406 57.498 56.100 -0.012 0.000 0.976 44 R CB -0.292 29.932 30.300 -0.127 0.000 0.870 44 R HN 0.691 nan 8.270 nan 0.000 0.445 45 Q N 0.427 120.207 119.800 -0.035 0.000 2.119 45 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 45 Q C 2.141 178.166 176.000 0.041 0.000 0.972 45 Q CA 1.132 56.956 55.803 0.035 0.000 0.847 45 Q CB -0.017 28.784 28.738 0.106 0.000 0.903 45 Q HN 0.357 nan 8.270 nan 0.000 0.433 46 I N 0.733 121.291 120.570 -0.020 0.000 2.252 46 I HA -0.267 3.903 4.170 0.000 0.000 0.245 46 I C 2.517 178.599 176.117 -0.059 0.000 1.102 46 I CA 1.156 62.383 61.300 -0.121 0.000 1.385 46 I CB -0.274 37.564 38.000 -0.270 0.000 1.064 46 I HN 0.307 nan 8.210 nan 0.000 0.414 47 E N 1.625 121.826 120.200 0.001 0.000 2.077 47 E HA -0.256 4.094 4.350 0.000 0.000 0.193 47 E C 2.216 178.825 176.600 0.016 0.000 0.989 47 E CA 1.425 57.842 56.400 0.028 0.000 0.800 47 E CB -0.044 29.726 29.700 0.117 0.000 0.746 47 E HN 0.476 nan 8.360 nan 0.000 0.452 48 A N -0.019 122.813 122.820 0.020 0.000 2.067 48 A HA 0.077 4.397 4.320 0.000 0.000 0.219 48 A C 1.856 179.442 177.584 0.004 0.000 1.158 48 A CA 1.455 53.500 52.037 0.014 0.000 0.661 48 A CB -0.366 18.642 19.000 0.014 0.000 0.801 48 A HN 0.582 nan 8.150 nan 0.000 0.452 49 G N -2.889 105.907 108.800 -0.007 0.000 2.164 49 G HA2 0.250 4.210 3.960 0.000 0.000 0.154 49 G HA3 0.250 4.210 3.960 0.000 0.000 0.154 49 G C 0.276 175.166 174.900 -0.017 0.000 1.014 49 G CA 0.023 45.116 45.100 -0.011 0.000 0.683 49 G HN 1.428 nan 8.290 nan 0.000 0.500 50 A N 1.346 124.154 122.820 -0.020 0.000 2.520 50 A HA 0.570 4.890 4.320 0.000 0.000 0.245 50 A C -0.992 176.502 177.584 -0.149 0.000 1.072 50 A CA -0.205 51.824 52.037 -0.014 0.000 0.761 50 A CB 0.109 19.182 19.000 0.122 0.000 1.004 50 A HN 0.270 nan 8.150 nan 0.000 0.499 51 P HA 0.305 nan 4.420 nan 0.000 0.237 51 P C -0.297 176.772 177.300 -0.386 0.000 1.788 51 P CA 0.345 63.362 63.100 -0.138 0.000 1.061 51 P CB 0.010 31.720 31.700 0.016 0.000 1.967 52 A N 2.209 124.564 122.820 -0.775 0.000 2.295 52 A HA 0.392 4.712 4.320 0.000 0.000 0.318 52 A C 0.905 177.988 177.584 -0.836 0.000 1.134 52 A CA -0.503 50.965 52.037 -0.947 0.000 0.827 52 A CB 0.738 18.786 19.000 -1.587 0.000 1.136 52 A HN 0.208 nan 8.150 nan 0.000 0.493 53 D N -0.167 119.948 120.400 -0.474 0.000 2.323 53 D HA 0.136 4.776 4.640 0.000 0.000 0.218 53 D C -0.005 176.214 176.300 -0.136 0.000 0.973 53 D CA 0.948 54.772 54.000 -0.294 0.000 0.890 53 D CB 0.228 41.010 40.800 -0.031 0.000 1.011 53 D HN 0.217 nan 8.370 nan 0.000 0.499 54 L N 0.117 121.314 121.223 -0.043 0.000 2.354 54 L HA 0.441 4.781 4.340 0.000 0.000 0.264 54 L C -1.028 175.960 176.870 0.198 0.000 1.008 54 L CA -0.842 54.066 54.840 0.114 0.000 0.819 54 L CB 2.204 44.398 42.059 0.226 0.000 1.339 54 L HN -0.143 nan 8.230 nan 0.000 0.420 55 F N 3.308 123.297 119.950 0.065 0.000 2.557 55 F HA 0.658 5.185 4.527 0.000 0.000 0.316 55 F C -0.992 174.891 175.800 0.139 0.000 1.141 55 F CA -1.344 56.722 58.000 0.111 0.000 0.922 55 F CB 1.227 40.279 39.000 0.086 0.000 1.194 55 F HN 0.254 nan 8.300 nan 0.000 0.443 56 I N 4.975 125.487 120.570 -0.097 0.000 2.439 56 I HA 0.315 4.485 4.170 0.000 0.000 0.285 56 I C -0.307 175.569 176.117 -0.402 0.000 1.021 56 I CA -0.668 60.501 61.300 -0.219 0.000 1.091 56 I CB 1.781 39.793 38.000 0.019 0.000 1.242 56 I HN 0.543 nan 8.210 nan 0.000 0.439 57 S N 3.638 118.988 115.700 -0.584 0.000 2.608 57 S HA 0.640 5.110 4.470 0.000 0.000 0.291 57 S C 0.896 175.321 174.600 -0.293 0.000 1.146 57 S CA -0.241 57.697 58.200 -0.437 0.000 1.043 57 S CB 1.748 64.666 63.200 -0.469 0.000 1.037 57 S HN 0.711 nan 8.310 nan 0.000 0.520 58 A N 2.363 124.991 122.820 -0.321 0.000 2.251 58 A HA 0.287 4.607 4.320 0.000 0.000 0.209 58 A C 0.104 177.428 177.584 -0.433 0.000 1.187 58 A CA 0.411 51.955 52.037 -0.821 0.000 0.823 58 A CB -0.515 18.241 19.000 -0.407 0.000 0.846 58 A HN 0.892 nan 8.150 nan 0.000 0.486 59 D N -3.855 116.443 120.400 -0.170 0.000 2.615 59 D HA 0.198 4.838 4.640 0.000 0.000 0.267 59 D C 0.183 176.465 176.300 -0.031 0.000 1.236 59 D CA -0.580 53.394 54.000 -0.043 0.000 0.839 59 D CB 0.235 40.953 40.800 -0.137 0.000 1.380 59 D HN -0.176 nan 8.370 nan 0.000 0.433 60 Q N 0.265 120.055 119.800 -0.018 0.000 2.137 60 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 60 Q C 1.653 177.634 176.000 -0.032 0.000 0.960 60 Q CA 1.005 56.800 55.803 -0.014 0.000 0.847 60 Q CB -0.148 28.587 28.738 -0.006 0.000 0.915 60 Q HN 0.677 nan 8.270 nan 0.000 0.448 61 K N 0.290 120.622 120.400 -0.114 0.000 2.034 61 K HA -0.204 4.116 4.320 0.000 0.000 0.214 61 K C 1.671 178.117 176.600 -0.257 0.000 1.051 61 K CA 1.736 57.867 56.287 -0.260 0.000 0.931 61 K CB -0.239 31.985 32.500 -0.460 0.000 0.715 61 K HN 0.213 nan 8.250 nan 0.000 0.446 62 W N 0.184 121.520 121.300 0.060 0.000 2.519 62 W HA -0.067 4.593 4.660 -0.000 0.000 0.266 62 W C 2.254 178.963 176.519 0.317 0.000 1.253 62 W CA 0.159 57.604 57.345 0.166 0.000 1.274 62 W CB -0.069 29.479 29.460 0.145 0.000 1.114 62 W HN 0.245 nan 8.180 nan 0.000 0.596 63 M N 0.487 120.293 119.600 0.344 0.000 2.193 63 M HA -0.112 4.368 4.480 0.000 0.000 0.265 63 M C 1.415 177.859 176.300 0.240 0.000 1.071 63 M CA 1.894 57.380 55.300 0.311 0.000 1.140 63 M CB -0.730 31.933 32.600 0.105 0.000 1.369 63 M HN -0.257 nan 8.290 nan 0.000 0.423 64 D N -0.894 119.588 120.400 0.135 0.000 2.123 64 D HA -0.225 4.415 4.640 0.000 0.000 0.196 64 D C 1.890 178.250 176.300 0.099 0.000 0.992 64 D CA 1.485 55.530 54.000 0.074 0.000 0.833 64 D CB -0.600 40.204 40.800 0.006 0.000 0.954 64 D HN 0.536 nan 8.370 nan 0.000 0.455 65 Y N 1.495 121.810 120.300 0.025 0.000 2.097 65 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 65 Y C 2.293 178.261 175.900 0.113 0.000 1.152 65 Y CA 2.165 60.296 58.100 0.051 0.000 1.136 65 Y CB -0.327 38.196 38.460 0.105 0.000 0.975 65 Y HN -0.040 nan 8.280 nan 0.000 0.498 66 A N -0.827 122.180 122.820 0.312 0.000 1.969 66 A HA -0.120 4.200 4.320 0.000 0.000 0.218 66 A C 2.317 179.932 177.584 0.052 0.000 1.169 66 A CA 1.711 53.852 52.037 0.173 0.000 0.635 66 A CB -1.254 17.908 19.000 0.269 0.000 0.810 66 A HN 0.370 nan 8.150 nan 0.000 0.445 67 V N 0.716 120.674 119.914 0.073 0.000 2.343 67 V HA -0.235 3.885 4.120 0.000 0.000 0.247 67 V C 2.041 178.118 176.094 -0.028 0.000 1.051 67 V CA 2.310 64.629 62.300 0.031 0.000 1.036 67 V CB -0.730 31.118 31.823 0.042 0.000 0.654 67 V HN 0.506 nan 8.190 nan 0.000 0.451 68 D N -0.160 120.196 120.400 -0.072 0.000 2.218 68 D HA -0.101 4.539 4.640 0.000 0.000 0.204 68 D C 1.901 178.116 176.300 -0.140 0.000 0.976 68 D CA 0.799 54.733 54.000 -0.111 0.000 0.853 68 D CB -0.181 40.531 40.800 -0.147 0.000 0.939 68 D HN 0.321 nan 8.370 nan 0.000 0.481 69 K N 0.632 120.923 120.400 -0.182 0.000 2.458 69 K HA 0.073 4.393 4.320 0.000 0.000 0.194 69 K C 0.348 176.899 176.600 -0.081 0.000 1.024 69 K CA -0.096 56.096 56.287 -0.158 0.000 1.108 69 K CB 0.281 32.659 32.500 -0.203 0.000 0.846 69 K HN 0.156 nan 8.250 nan 0.000 0.518 70 K N -0.875 119.491 120.400 -0.057 0.000 3.129 70 K HA -0.212 4.108 4.320 0.000 0.000 0.273 70 K C 0.512 177.101 176.600 -0.018 0.000 1.123 70 K CA 0.590 56.859 56.287 -0.030 0.000 0.800 70 K CB -1.738 30.744 32.500 -0.030 0.000 1.238 70 K HN 0.292 nan 8.250 nan 0.000 0.492 71 A N 0.098 122.910 122.820 -0.014 0.000 2.348 71 A HA 0.237 4.557 4.320 0.000 0.000 0.224 71 A C 0.399 177.991 177.584 0.013 0.000 1.227 71 A CA 0.043 52.076 52.037 -0.007 0.000 0.885 71 A CB 0.438 19.425 19.000 -0.022 0.000 0.933 71 A HN 0.193 nan 8.150 nan 0.000 0.506 72 I N 0.202 120.790 120.570 0.029 0.000 2.569 72 I HA 0.253 4.423 4.170 0.000 0.000 0.296 72 I C -1.046 175.088 176.117 0.028 0.000 1.028 72 I CA -0.802 60.527 61.300 0.048 0.000 1.082 72 I CB 1.690 39.743 38.000 0.088 0.000 1.264 72 I HN 0.026 nan 8.210 nan 0.000 0.429 73 D N 4.285 124.696 120.400 0.019 0.000 2.435 73 D HA 0.024 4.664 4.640 0.000 0.000 0.230 73 D C 1.460 177.758 176.300 -0.002 0.000 1.215 73 D CA 0.030 54.028 54.000 -0.003 0.000 0.947 73 D CB 0.870 41.655 40.800 -0.025 0.000 1.048 73 D HN 0.721 nan 8.370 nan 0.000 0.512 74 T N 1.053 115.611 114.554 0.007 0.000 2.803 74 T HA -0.196 4.154 4.350 0.000 0.000 0.269 74 T C 1.845 176.552 174.700 0.010 0.000 1.052 74 T CA 1.119 63.228 62.100 0.015 0.000 1.136 74 T CB -0.146 68.730 68.868 0.014 0.000 0.864 74 T HN 0.271 nan 8.240 nan 0.000 0.467 75 A N 1.789 124.607 122.820 -0.003 0.000 2.125 75 A HA -0.004 4.316 4.320 0.000 0.000 0.219 75 A C 2.614 180.198 177.584 -0.000 0.000 1.156 75 A CA 1.971 54.008 52.037 -0.001 0.000 0.671 75 A CB -1.211 17.783 19.000 -0.009 0.000 0.794 75 A HN 0.800 nan 8.150 nan 0.000 0.459 76 T N -3.081 111.455 114.554 -0.030 0.000 3.065 76 T HA 0.112 4.462 4.350 0.000 0.000 0.252 76 T C 0.907 175.663 174.700 0.093 0.000 1.099 76 T CA -0.078 61.987 62.100 -0.059 0.000 1.063 76 T CB -0.323 68.358 68.868 -0.312 0.000 0.948 76 T HN 0.415 nan 8.240 nan 0.000 0.506 77 R N 1.817 122.362 120.500 0.075 0.000 2.449 77 R HA 0.211 4.551 4.340 0.000 0.000 0.296 77 R C -0.472 175.886 176.300 0.096 0.000 1.047 77 R CA 0.196 56.352 56.100 0.095 0.000 1.018 77 R CB 0.226 30.565 30.300 0.064 0.000 0.962 77 R HN 0.498 nan 8.270 nan 0.000 0.428 78 Q N 2.640 122.496 119.800 0.093 0.000 2.353 78 Q HA 0.183 4.523 4.340 0.000 0.000 0.275 78 Q C -1.428 174.576 176.000 0.007 0.000 1.029 78 Q CA -0.643 55.190 55.803 0.050 0.000 0.848 78 Q CB 2.343 31.117 28.738 0.061 0.000 1.390 78 Q HN 0.631 nan 8.270 nan 0.000 0.401 79 T N 3.889 118.439 114.554 -0.007 0.000 2.779 79 T HA 0.143 4.493 4.350 0.000 0.000 0.296 79 T C 0.664 175.328 174.700 -0.060 0.000 0.938 79 T CA 0.050 62.138 62.100 -0.020 0.000 1.119 79 T CB 0.603 69.468 68.868 -0.005 0.000 0.891 79 T HN 0.512 nan 8.240 nan 0.000 0.526 80 L N 4.470 125.635 121.223 -0.097 0.000 2.362 80 L HA 0.509 4.849 4.340 0.000 0.000 0.204 80 L C -0.154 176.563 176.870 -0.254 0.000 1.060 80 L CA 1.164 55.888 54.840 -0.194 0.000 0.827 80 L CB 0.239 42.133 42.059 -0.275 0.000 1.027 80 L HN 0.522 nan 8.230 nan 0.000 0.474 81 L N -1.562 119.520 121.223 -0.234 0.000 2.303 81 L HA 0.772 5.112 4.340 0.000 0.000 0.256 81 L C -0.183 176.676 176.870 -0.018 0.000 1.034 81 L CA -0.615 54.068 54.840 -0.262 0.000 0.832 81 L CB 1.641 43.306 42.059 -0.656 0.000 1.403 81 L HN -0.016 nan 8.230 nan 0.000 0.419 82 G N -0.446 108.360 108.800 0.010 0.000 2.714 82 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 82 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 82 G C -1.736 173.228 174.900 0.108 0.000 1.308 82 G CA -0.281 44.871 45.100 0.087 0.000 0.964 82 G HN 0.448 nan 8.290 nan 0.000 0.484 83 N N -1.819 116.932 118.700 0.085 0.000 3.116 83 N HA 0.536 5.276 4.740 0.000 0.000 0.244 83 N C -0.776 174.758 175.510 0.040 0.000 1.485 83 N CA -0.163 52.909 53.050 0.036 0.000 0.884 83 N CB 1.913 40.420 38.487 0.034 0.000 1.415 83 N HN 0.761 nan 8.380 nan 0.000 0.524 84 S N -0.054 115.680 115.700 0.057 0.000 2.648 84 S HA 0.742 5.212 4.470 0.000 0.000 0.305 84 S C -1.075 173.593 174.600 0.113 0.000 1.094 84 S CA -0.699 57.556 58.200 0.091 0.000 0.983 84 S CB 1.942 65.190 63.200 0.081 0.000 1.101 84 S HN 0.424 nan 8.310 nan 0.000 0.514 85 L N 2.587 123.862 121.223 0.086 0.000 2.287 85 L HA 0.747 5.087 4.340 0.000 0.000 0.287 85 L C -0.486 176.521 176.870 0.228 0.000 1.022 85 L CA -0.403 54.439 54.840 0.004 0.000 0.814 85 L CB 1.198 43.043 42.059 -0.356 0.000 1.217 85 L HN 0.847 nan 8.230 nan 0.000 0.420 86 V N 2.952 122.979 119.914 0.187 0.000 3.155 86 V HA 0.774 4.894 4.120 0.000 0.000 0.313 86 V C -0.955 175.282 176.094 0.238 0.000 1.162 86 V CA -0.819 61.614 62.300 0.221 0.000 1.048 86 V CB 2.102 33.981 31.823 0.093 0.000 1.092 86 V HN 0.335 nan 8.190 nan 0.000 0.447 87 V N 2.280 122.290 119.914 0.160 0.000 2.417 87 V HA 0.702 4.822 4.120 0.000 0.000 0.291 87 V C 0.104 176.258 176.094 0.100 0.000 1.024 87 V CA -0.048 62.363 62.300 0.184 0.000 0.861 87 V CB 1.376 33.325 31.823 0.210 0.000 0.985 87 V HN 1.121 nan 8.190 nan 0.000 0.436 88 V N 2.108 122.091 119.914 0.115 0.000 3.019 88 V HA 1.090 5.210 4.120 0.000 0.000 0.317 88 V C -0.069 176.088 176.094 0.104 0.000 1.094 88 V CA -0.639 61.712 62.300 0.084 0.000 1.000 88 V CB 1.751 33.610 31.823 0.060 0.000 1.060 88 V HN 1.143 nan 8.190 nan 0.000 0.443 89 A N 2.468 125.338 122.820 0.084 0.000 2.566 89 A HA 0.996 5.316 4.320 0.000 0.000 0.292 89 A C -3.164 174.455 177.584 0.057 0.000 1.112 89 A CA -2.028 50.059 52.037 0.083 0.000 0.707 89 A CB 1.702 20.760 19.000 0.096 0.000 1.302 89 A HN 0.729 nan 8.150 nan 0.000 0.409 90 P HA 0.144 nan 4.420 nan 0.000 0.269 90 P C 0.467 177.786 177.300 0.033 0.000 1.209 90 P CA -0.039 63.083 63.100 0.037 0.000 0.776 90 P CB 0.693 32.413 31.700 0.032 0.000 0.876 91 K N 3.600 124.016 120.400 0.027 0.000 2.059 91 K HA -0.199 4.121 4.320 0.000 0.000 0.212 91 K C 1.611 178.223 176.600 0.021 0.000 1.050 91 K CA 2.309 58.610 56.287 0.023 0.000 0.927 91 K CB -1.092 31.420 32.500 0.020 0.000 0.714 91 K HN 0.480 nan 8.250 nan 0.000 0.447 92 A N -0.028 122.804 122.820 0.020 0.000 2.276 92 A HA 0.120 4.440 4.320 0.000 0.000 0.212 92 A C 0.760 178.355 177.584 0.018 0.000 1.230 92 A CA 0.307 52.354 52.037 0.017 0.000 0.844 92 A CB -0.419 18.590 19.000 0.015 0.000 0.860 92 A HN 0.293 nan 8.150 nan 0.000 0.486 93 S N -0.552 115.163 115.700 0.024 0.000 2.614 93 S HA 0.276 4.746 4.470 0.000 0.000 0.265 93 S C 1.054 175.667 174.600 0.023 0.000 1.303 93 S CA 0.161 58.376 58.200 0.025 0.000 1.000 93 S CB 1.084 64.305 63.200 0.036 0.000 0.935 93 S HN 0.929 nan 8.310 nan 0.000 0.551 94 V N 1.033 120.959 119.914 0.019 0.000 3.444 94 V HA 0.369 4.489 4.120 0.000 0.000 0.308 94 V C 0.465 176.570 176.094 0.019 0.000 1.371 94 V CA -0.329 61.980 62.300 0.015 0.000 1.141 94 V CB -0.849 30.979 31.823 0.007 0.000 1.037 94 V HN 0.761 nan 8.190 nan 0.000 0.433 95 Q N 2.509 122.327 119.800 0.030 0.000 2.300 95 Q HA 0.246 4.586 4.340 0.000 0.000 0.280 95 Q C -0.111 175.925 176.000 0.061 0.000 1.033 95 Q CA 0.919 56.749 55.803 0.045 0.000 0.903 95 Q CB 0.573 29.355 28.738 0.073 0.000 1.195 95 Q HN 0.694 nan 8.270 nan 0.000 0.386 96 K N 2.745 123.184 120.400 0.065 0.000 2.139 96 K HA 0.340 4.660 4.320 0.000 0.000 0.243 96 K C -0.738 175.943 176.600 0.135 0.000 0.983 96 K CA -0.962 55.366 56.287 0.069 0.000 0.890 96 K CB 0.803 33.325 32.500 0.038 0.000 1.090 96 K HN 0.615 nan 8.250 nan 0.000 0.445 97 D N 0.871 121.320 120.400 0.081 0.000 2.419 97 D HA 0.142 4.782 4.640 0.000 0.000 0.236 97 D C -0.623 175.765 176.300 0.146 0.000 1.165 97 D CA 0.737 54.767 54.000 0.050 0.000 0.882 97 D CB 0.178 40.966 40.800 -0.020 0.000 1.201 97 D HN 0.289 nan 8.370 nan 0.000 0.443 98 F N -2.458 117.431 119.950 -0.102 0.000 2.686 98 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 98 F C -0.760 174.945 175.800 -0.159 0.000 1.128 98 F CA -1.050 56.865 58.000 -0.141 0.000 0.946 98 F CB 0.850 39.733 39.000 -0.194 0.000 1.336 98 F HN 0.042 nan 8.300 nan 0.000 0.457 99 T N 2.412 116.986 114.554 0.033 0.000 2.928 99 T HA 0.625 4.975 4.350 0.000 0.000 0.284 99 T C -0.376 174.291 174.700 -0.054 0.000 1.008 99 T CA -0.399 61.653 62.100 -0.080 0.000 1.057 99 T CB 1.294 70.137 68.868 -0.043 0.000 1.018 99 T HN 0.531 nan 8.240 nan 0.000 0.493 100 I N 3.485 123.970 120.570 -0.140 0.000 2.359 100 I HA 0.371 4.541 4.170 0.000 0.000 0.284 100 I C -0.468 175.632 176.117 -0.028 0.000 1.018 100 I CA -0.525 60.701 61.300 -0.124 0.000 1.173 100 I CB 0.834 38.651 38.000 -0.304 0.000 1.326 100 I HN 0.786 nan 8.210 nan 0.000 0.462 101 D N 1.988 122.398 120.400 0.016 0.000 2.752 101 D HA 0.305 4.945 4.640 0.000 0.000 0.313 101 D C 0.482 176.838 176.300 0.093 0.000 1.225 101 D CA -0.667 53.364 54.000 0.051 0.000 0.976 101 D CB 0.757 41.570 40.800 0.021 0.000 1.443 101 D HN 0.111 nan 8.370 nan 0.000 0.515 102 S N -1.270 114.482 115.700 0.087 0.000 2.420 102 S HA -0.137 4.333 4.470 0.000 0.000 0.237 102 S C 1.070 175.725 174.600 0.091 0.000 1.023 102 S CA 1.291 59.553 58.200 0.102 0.000 0.991 102 S CB -0.316 62.929 63.200 0.076 0.000 0.792 102 S HN 0.381 nan 8.310 nan 0.000 0.488 103 K N 2.506 122.937 120.400 0.051 0.000 3.082 103 K HA 0.288 4.608 4.320 0.000 0.000 0.203 103 K C -1.060 175.525 176.600 -0.025 0.000 1.177 103 K CA -0.069 56.233 56.287 0.025 0.000 1.041 103 K CB -0.137 32.370 32.500 0.012 0.000 1.312 103 K HN -0.032 nan 8.250 nan 0.000 0.526 104 T N 0.962 115.488 114.554 -0.046 0.000 2.795 104 T HA 0.208 4.558 4.350 0.000 0.000 0.282 104 T C -0.386 174.162 174.700 -0.252 0.000 0.980 104 T CA -0.611 61.346 62.100 -0.238 0.000 1.012 104 T CB 0.750 69.342 68.868 -0.459 0.000 0.936 104 T HN 0.164 nan 8.240 nan 0.000 0.457 105 N N 2.139 120.672 118.700 -0.279 0.000 2.868 105 N HA 0.161 4.901 4.740 0.000 0.000 0.252 105 N C 0.395 175.791 175.510 -0.191 0.000 1.130 105 N CA -0.725 52.231 53.050 -0.158 0.000 1.026 105 N CB -0.012 38.405 38.487 -0.116 0.000 1.335 105 N HN 0.673 nan 8.380 nan 0.000 0.516 106 W N 1.265 122.518 121.300 -0.078 0.000 2.342 106 W HA -0.155 4.505 4.660 0.000 0.000 0.297 106 W C 2.083 178.551 176.519 -0.086 0.000 1.213 106 W CA 0.964 58.258 57.345 -0.085 0.000 1.251 106 W CB -0.473 28.976 29.460 -0.018 0.000 1.136 106 W HN 0.335 nan 8.180 nan 0.000 0.526 107 T N -0.145 114.504 114.554 0.158 0.000 2.684 107 T HA -0.267 4.083 4.350 0.000 0.000 0.267 107 T C 1.859 176.568 174.700 0.014 0.000 1.036 107 T CA 2.151 64.293 62.100 0.069 0.000 1.148 107 T CB -0.877 68.016 68.868 0.043 0.000 0.863 107 T HN 0.248 nan 8.240 nan 0.000 0.436 108 S N 1.571 117.255 115.700 -0.028 0.000 2.406 108 S HA 0.055 4.525 4.470 0.000 0.000 0.228 108 S C 1.966 176.513 174.600 -0.088 0.000 1.020 108 S CA 0.296 58.460 58.200 -0.060 0.000 0.965 108 S CB -0.485 62.668 63.200 -0.079 0.000 0.798 108 S HN 0.140 nan 8.310 nan 0.000 0.488 109 L N 1.368 122.510 121.223 -0.135 0.000 2.056 109 L HA 0.147 4.487 4.340 0.000 0.000 0.207 109 L C 2.378 179.212 176.870 -0.061 0.000 1.078 109 L CA 1.397 56.124 54.840 -0.189 0.000 0.749 109 L CB -1.423 40.414 42.059 -0.369 0.000 0.901 109 L HN 0.375 nan 8.230 nan 0.000 0.433 110 L N -1.137 120.092 121.223 0.010 0.000 2.044 110 L HA -0.105 4.235 4.340 0.000 0.000 0.205 110 L C 0.937 177.814 176.870 0.011 0.000 1.075 110 L CA 0.603 55.466 54.840 0.038 0.000 0.747 110 L CB -0.261 41.837 42.059 0.065 0.000 0.903 110 L HN 0.449 nan 8.230 nan 0.000 0.435 111 N N -0.038 118.662 118.700 -0.000 0.000 2.746 111 N HA -0.201 4.539 4.740 0.000 0.000 0.250 111 N C 0.820 176.328 175.510 -0.003 0.000 1.055 111 N CA 0.216 53.262 53.050 -0.007 0.000 0.699 111 N CB -0.733 37.747 38.487 -0.012 0.000 0.919 111 N HN 0.657 nan 8.380 nan 0.000 0.548 112 G N -1.558 107.241 108.800 -0.002 0.000 2.189 112 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 112 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 112 G C 0.485 175.384 174.900 -0.002 0.000 0.975 112 G CA 0.811 45.908 45.100 -0.004 0.000 0.644 112 G HN 0.815 nan 8.290 nan 0.000 0.537 113 G N -0.893 107.910 108.800 0.005 0.000 2.522 113 G HA2 0.657 4.617 3.960 0.000 0.000 0.304 113 G HA3 0.657 4.617 3.960 0.000 0.000 0.304 113 G C 0.017 174.923 174.900 0.010 0.000 1.210 113 G CA -0.763 44.343 45.100 0.009 0.000 0.960 113 G HN 0.452 nan 8.290 nan 0.000 0.497 114 R N -0.781 119.725 120.500 0.010 0.000 2.643 114 R HA 0.395 4.735 4.340 0.000 0.000 0.272 114 R C -0.647 175.666 176.300 0.021 0.000 0.995 114 R CA -0.828 55.274 56.100 0.003 0.000 1.032 114 R CB 1.828 32.124 30.300 -0.007 0.000 1.126 114 R HN 0.274 nan 8.270 nan 0.000 0.505 115 L N 2.434 123.662 121.223 0.008 0.000 2.259 115 L HA 0.340 4.680 4.340 0.000 0.000 0.288 115 L C -0.361 176.518 176.870 0.015 0.000 1.051 115 L CA -0.367 54.489 54.840 0.028 0.000 0.824 115 L CB 1.102 43.156 42.059 -0.009 0.000 1.206 115 L HN 0.757 nan 8.230 nan 0.000 0.429 116 A N 5.614 128.454 122.820 0.032 0.000 2.454 116 A HA 0.517 4.837 4.320 0.000 0.000 0.260 116 A C -0.302 177.289 177.584 0.012 0.000 1.106 116 A CA -0.199 51.849 52.037 0.019 0.000 0.780 116 A CB 0.370 19.385 19.000 0.025 0.000 1.044 116 A HN 0.644 nan 8.150 nan 0.000 0.498 117 V N 0.018 119.929 119.914 -0.004 0.000 3.147 117 V HA 0.896 5.016 4.120 0.000 0.000 0.306 117 V C 0.309 176.385 176.094 -0.030 0.000 1.209 117 V CA -0.404 61.885 62.300 -0.019 0.000 1.023 117 V CB 1.123 32.944 31.823 -0.004 0.000 1.059 117 V HN 1.413 nan 8.190 nan 0.000 0.435 118 G N 0.261 109.031 108.800 -0.050 0.000 2.483 118 G HA2 0.376 4.336 3.960 0.000 0.000 0.248 118 G HA3 0.376 4.336 3.960 0.000 0.000 0.248 118 G C -0.232 174.633 174.900 -0.058 0.000 1.248 118 G CA 0.045 45.119 45.100 -0.044 0.000 0.838 118 G HN 1.072 nan 8.290 nan 0.000 0.566 119 D N 2.383 122.733 120.400 -0.083 0.000 2.554 119 D HA -0.028 4.612 4.640 0.000 0.000 0.251 119 D C -0.608 175.583 176.300 -0.182 0.000 1.213 119 D CA -1.489 52.414 54.000 -0.162 0.000 0.900 119 D CB 1.218 41.836 40.800 -0.304 0.000 1.135 119 D HN 0.117 nan 8.370 nan 0.000 0.522 120 P HA -0.123 nan 4.420 nan 0.000 0.231 120 P C 0.767 177.998 177.300 -0.115 0.000 1.158 120 P CA 0.581 63.632 63.100 -0.082 0.000 0.763 120 P CB 0.478 32.188 31.700 0.016 0.000 0.805 121 E N -0.216 119.869 120.200 -0.192 0.000 2.152 121 E HA -0.139 4.211 4.350 0.000 0.000 0.192 121 E C 1.595 178.165 176.600 -0.049 0.000 0.983 121 E CA 1.185 57.490 56.400 -0.157 0.000 0.818 121 E CB -0.224 29.348 29.700 -0.213 0.000 0.758 121 E HN 0.695 nan 8.360 nan 0.000 0.467 122 H N -3.370 115.741 119.070 0.068 0.000 3.826 122 H HA 0.190 4.746 4.556 0.000 0.000 0.256 122 H C 0.417 175.796 175.328 0.084 0.000 1.087 122 H CA -0.058 56.077 56.048 0.144 0.000 1.166 122 H CB 0.140 29.938 29.762 0.059 0.000 1.362 122 H HN -0.206 nan 8.280 nan 0.000 0.803 123 V N 4.802 124.766 119.914 0.084 0.000 2.521 123 V HA 0.045 4.165 4.120 0.000 0.000 0.286 123 V C -1.205 174.923 176.094 0.057 0.000 1.034 123 V CA -0.692 61.645 62.300 0.062 0.000 1.045 123 V CB 1.529 33.363 31.823 0.018 0.000 0.974 123 V HN 0.091 nan 8.190 nan 0.000 0.480 124 P HA -0.245 nan 4.420 nan 0.000 0.216 124 P C 1.583 178.883 177.300 -0.000 0.000 1.154 124 P CA 2.070 65.164 63.100 -0.010 0.000 0.865 124 P CB 0.187 31.942 31.700 0.093 0.000 0.789 125 A N -0.514 122.383 122.820 0.128 0.000 1.940 125 A HA -0.122 4.198 4.320 0.000 0.000 0.219 125 A C 2.476 180.010 177.584 -0.083 0.000 1.176 125 A CA 2.168 54.180 52.037 -0.042 0.000 0.631 125 A CB -1.824 16.981 19.000 -0.325 0.000 0.814 125 A HN 0.311 nan 8.150 nan 0.000 0.446 126 G N -0.361 108.394 108.800 -0.075 0.000 2.403 126 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 126 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 126 G C 1.500 176.329 174.900 -0.117 0.000 1.154 126 G CA 0.942 45.990 45.100 -0.085 0.000 0.784 126 G HN 0.476 nan 8.290 nan 0.000 0.538 127 I N -0.522 119.961 120.570 -0.144 0.000 2.252 127 I HA -0.138 4.032 4.170 0.000 0.000 0.245 127 I C 2.395 178.392 176.117 -0.199 0.000 1.102 127 I CA 0.857 62.034 61.300 -0.206 0.000 1.385 127 I CB -0.221 37.636 38.000 -0.238 0.000 1.064 127 I HN 0.088 nan 8.210 nan 0.000 0.414 128 Y N 0.832 121.042 120.300 -0.150 0.000 2.181 128 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 128 Y C 2.664 178.385 175.900 -0.298 0.000 1.146 128 Y CA 1.119 59.093 58.100 -0.209 0.000 1.164 128 Y CB -1.067 37.230 38.460 -0.272 0.000 0.982 128 Y HN 0.104 nan 8.280 nan 0.000 0.515 129 A N 0.153 122.877 122.820 -0.159 0.000 1.877 129 A HA -0.254 4.066 4.320 0.000 0.000 0.216 129 A C 2.292 179.763 177.584 -0.188 0.000 1.186 129 A CA 2.048 53.918 52.037 -0.278 0.000 0.620 129 A CB -0.719 18.156 19.000 -0.209 0.000 0.822 129 A HN 0.432 nan 8.150 nan 0.000 0.443 130 K N -0.181 120.087 120.400 -0.219 0.000 2.026 130 K HA -0.230 4.090 4.320 0.000 0.000 0.208 130 K C 2.119 178.497 176.600 -0.371 0.000 1.048 130 K CA 1.767 57.781 56.287 -0.455 0.000 0.929 130 K CB -0.239 31.828 32.500 -0.722 0.000 0.713 130 K HN 0.627 nan 8.250 nan 0.000 0.439 131 E N -0.016 120.040 120.200 -0.241 0.000 2.097 131 E HA -0.244 4.106 4.350 0.000 0.000 0.196 131 E C 1.756 178.337 176.600 -0.032 0.000 1.000 131 E CA 1.322 57.643 56.400 -0.132 0.000 0.804 131 E CB -0.190 29.480 29.700 -0.049 0.000 0.740 131 E HN 0.439 nan 8.360 nan 0.000 0.454 132 A N 1.061 123.885 122.820 0.007 0.000 1.873 132 A HA -0.120 4.200 4.320 0.000 0.000 0.215 132 A C 2.251 179.952 177.584 0.197 0.000 1.186 132 A CA 1.244 53.359 52.037 0.130 0.000 0.616 132 A CB -0.684 18.354 19.000 0.063 0.000 0.823 132 A HN 0.332 nan 8.150 nan 0.000 0.442 133 L N -0.865 120.450 121.223 0.153 0.000 2.191 133 L HA -0.223 4.117 4.340 0.000 0.000 0.212 133 L C 2.797 179.784 176.870 0.196 0.000 1.103 133 L CA 1.257 56.225 54.840 0.214 0.000 0.769 133 L CB -0.470 41.728 42.059 0.232 0.000 0.908 133 L HN 0.502 nan 8.230 nan 0.000 0.438 134 Q N -0.261 119.584 119.800 0.074 0.000 2.096 134 Q HA -0.200 4.140 4.340 0.000 0.000 0.197 134 Q C 2.165 178.211 176.000 0.076 0.000 0.964 134 Q CA 1.080 56.912 55.803 0.049 0.000 0.838 134 Q CB 0.091 28.748 28.738 -0.134 0.000 0.906 134 Q HN 0.215 nan 8.270 nan 0.000 0.444 135 K N 0.939 121.383 120.400 0.075 0.000 2.057 135 K HA -0.086 4.234 4.320 0.000 0.000 0.207 135 K C 1.536 178.208 176.600 0.120 0.000 1.049 135 K CA 1.019 57.358 56.287 0.086 0.000 0.931 135 K CB 0.005 32.559 32.500 0.091 0.000 0.714 135 K HN 0.117 nan 8.250 nan 0.000 0.440 136 L N -0.692 120.634 121.223 0.172 0.000 2.599 136 L HA 0.165 4.505 4.340 0.000 0.000 0.230 136 L C 1.185 178.169 176.870 0.190 0.000 1.141 136 L CA 0.431 55.390 54.840 0.199 0.000 0.877 136 L CB -0.353 41.879 42.059 0.289 0.000 1.009 136 L HN 0.548 nan 8.230 nan 0.000 0.447 137 G N 0.212 109.112 108.800 0.166 0.000 2.189 137 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 137 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 137 G C 0.954 175.957 174.900 0.172 0.000 0.975 137 G CA 0.531 45.724 45.100 0.155 0.000 0.644 137 G HN 0.498 nan 8.290 nan 0.000 0.537 138 A N -0.293 122.646 122.820 0.198 0.000 2.251 138 A HA 0.346 4.666 4.320 0.000 0.000 0.209 138 A C 1.730 179.364 177.584 0.083 0.000 1.187 138 A CA 1.226 53.349 52.037 0.143 0.000 0.823 138 A CB -0.554 18.515 19.000 0.115 0.000 0.846 138 A HN 0.844 nan 8.150 nan 0.000 0.486 139 W N 1.158 122.434 121.300 -0.041 0.000 2.335 139 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 139 W C 0.851 177.341 176.519 -0.048 0.000 1.213 139 W CA 2.042 59.350 57.345 -0.062 0.000 1.274 139 W CB -0.182 29.256 29.460 -0.038 0.000 1.148 139 W HN 0.402 nan 8.180 nan 0.000 0.498 140 D N -0.186 120.205 120.400 -0.015 0.000 2.158 140 D HA -0.171 4.469 4.640 0.000 0.000 0.197 140 D C 2.127 178.313 176.300 -0.190 0.000 0.995 140 D CA 2.317 56.242 54.000 -0.124 0.000 0.846 140 D CB -0.587 40.216 40.800 0.005 0.000 0.941 140 D HN 0.114 nan 8.370 nan 0.000 0.456 141 T N 0.242 114.719 114.554 -0.130 0.000 2.812 141 T HA -0.050 4.300 4.350 0.000 0.000 0.264 141 T C 1.713 176.300 174.700 -0.189 0.000 1.042 141 T CA 0.338 62.374 62.100 -0.108 0.000 1.140 141 T CB 0.054 68.912 68.868 -0.017 0.000 0.870 141 T HN 0.019 nan 8.240 nan 0.000 0.445 142 L N 1.869 122.917 121.223 -0.293 0.000 2.209 142 L HA 0.093 4.433 4.340 0.000 0.000 0.207 142 L C 2.768 179.329 176.870 -0.515 0.000 1.094 142 L CA 1.160 55.782 54.840 -0.364 0.000 0.790 142 L CB -1.396 40.425 42.059 -0.396 0.000 0.932 142 L HN 0.345 nan 8.230 nan 0.000 0.447 143 S N 0.311 115.499 115.700 -0.852 0.000 2.392 143 S HA -0.142 4.328 4.470 0.000 0.000 0.232 143 S C -0.373 173.971 174.600 -0.427 0.000 1.041 143 S CA 1.273 58.936 58.200 -0.894 0.000 1.026 143 S CB -1.956 60.570 63.200 -1.122 0.000 0.845 143 S HN 0.300 nan 8.310 nan 0.000 0.465 144 P HA 0.159 nan 4.420 nan 0.000 0.241 144 P C 0.569 177.783 177.300 -0.144 0.000 1.191 144 P CA 0.777 63.768 63.100 -0.181 0.000 0.771 144 P CB -0.035 31.582 31.700 -0.140 0.000 0.929 145 K N -0.942 119.359 120.400 -0.165 0.000 2.399 145 K HA 0.209 4.529 4.320 0.000 0.000 0.204 145 K C 0.316 176.856 176.600 -0.100 0.000 1.023 145 K CA -0.163 56.058 56.287 -0.111 0.000 1.127 145 K CB 0.183 32.628 32.500 -0.092 0.000 0.856 145 K HN 0.167 nan 8.250 nan 0.000 0.514 146 L N 0.826 121.973 121.223 -0.126 0.000 2.453 146 L HA 0.281 4.621 4.340 0.000 0.000 0.261 146 L C 0.261 177.101 176.870 -0.051 0.000 1.179 146 L CA -0.580 54.207 54.840 -0.089 0.000 0.813 146 L CB 0.894 42.894 42.059 -0.099 0.000 1.110 146 L HN 0.003 nan 8.230 nan 0.000 0.466 147 A N 3.019 125.821 122.820 -0.029 0.000 2.842 147 A HA 0.520 4.840 4.320 0.000 0.000 0.339 147 A C -2.411 175.164 177.584 -0.014 0.000 1.177 147 A CA -1.336 50.690 52.037 -0.018 0.000 0.797 147 A CB -0.088 18.908 19.000 -0.007 0.000 1.094 147 A HN 0.384 nan 8.150 nan 0.000 0.474 148 P HA 0.427 nan 4.420 nan 0.000 0.272 148 P C -0.156 177.135 177.300 -0.015 0.000 1.223 148 P CA 0.223 63.311 63.100 -0.020 0.000 0.784 148 P CB 1.545 33.228 31.700 -0.028 0.000 0.923 149 A N 1.815 124.625 122.820 -0.015 0.000 2.479 149 A HA 0.398 4.718 4.320 0.000 0.000 0.296 149 A C 1.156 178.742 177.584 0.003 0.000 1.121 149 A CA -0.556 51.479 52.037 -0.004 0.000 0.743 149 A CB 0.838 19.838 19.000 0.000 0.000 1.323 149 A HN 0.459 nan 8.150 nan 0.000 0.415 150 E N 0.387 120.597 120.200 0.017 0.000 2.160 150 E HA -0.124 4.226 4.350 0.000 0.000 0.195 150 E C -0.152 176.468 176.600 0.034 0.000 0.991 150 E CA 1.909 58.328 56.400 0.032 0.000 0.810 150 E CB -0.197 29.514 29.700 0.019 0.000 0.742 150 E HN 0.800 nan 8.360 nan 0.000 0.466 151 D N -2.691 117.726 120.400 0.028 0.000 2.692 151 D HA 0.030 4.670 4.640 0.000 0.000 0.303 151 D C 0.450 176.771 176.300 0.035 0.000 1.278 151 D CA -0.608 53.416 54.000 0.041 0.000 0.852 151 D CB 0.964 41.797 40.800 0.055 0.000 1.375 151 D HN -0.229 nan 8.370 nan 0.000 0.453 152 V N 0.052 120.001 119.914 0.058 0.000 2.490 152 V HA -0.141 3.979 4.120 0.000 0.000 0.250 152 V C 1.855 177.968 176.094 0.032 0.000 1.061 152 V CA 1.586 63.900 62.300 0.024 0.000 1.064 152 V CB -0.546 31.299 31.823 0.037 0.000 0.670 152 V HN 0.455 nan 8.190 nan 0.000 0.461 153 R N 0.199 120.731 120.500 0.054 0.000 2.148 153 R HA 0.035 4.375 4.340 0.000 0.000 0.223 153 R C 2.251 178.565 176.300 0.023 0.000 1.088 153 R CA 1.108 57.230 56.100 0.037 0.000 0.985 153 R CB -1.297 29.021 30.300 0.030 0.000 0.880 153 R HN 0.595 nan 8.270 nan 0.000 0.451 154 G N 0.509 109.322 108.800 0.022 0.000 2.403 154 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 154 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 154 G C 1.556 176.463 174.900 0.011 0.000 1.154 154 G CA 0.761 45.870 45.100 0.016 0.000 0.784 154 G HN 0.388 nan 8.290 nan 0.000 0.538 155 A N 0.498 123.322 122.820 0.006 0.000 1.898 155 A HA 0.099 4.419 4.320 0.000 0.000 0.216 155 A C 2.338 179.928 177.584 0.009 0.000 1.181 155 A CA 1.558 53.596 52.037 0.002 0.000 0.620 155 A CB -0.455 18.536 19.000 -0.014 0.000 0.819 155 A HN 0.417 nan 8.150 nan 0.000 0.442 156 L N -0.070 121.159 121.223 0.010 0.000 2.042 156 L HA -0.129 4.211 4.340 0.000 0.000 0.210 156 L C 2.671 179.554 176.870 0.020 0.000 1.076 156 L CA 2.271 57.121 54.840 0.018 0.000 0.749 156 L CB -0.637 41.435 42.059 0.021 0.000 0.893 156 L HN 0.345 nan 8.230 nan 0.000 0.432 157 A N -0.627 122.204 122.820 0.018 0.000 1.940 157 A HA -0.185 4.135 4.320 0.000 0.000 0.219 157 A C 2.251 179.846 177.584 0.017 0.000 1.176 157 A CA 1.994 54.041 52.037 0.017 0.000 0.631 157 A CB -0.913 18.096 19.000 0.015 0.000 0.814 157 A HN 0.534 nan 8.150 nan 0.000 0.446 158 L N -0.685 120.548 121.223 0.017 0.000 2.083 158 L HA -0.158 4.182 4.340 0.000 0.000 0.209 158 L C 2.475 179.359 176.870 0.023 0.000 1.083 158 L CA 1.087 55.937 54.840 0.018 0.000 0.752 158 L CB -0.522 41.547 42.059 0.016 0.000 0.899 158 L HN 0.260 nan 8.230 nan 0.000 0.433 159 V N -0.433 119.498 119.914 0.028 0.000 2.379 159 V HA -0.212 3.908 4.120 0.000 0.000 0.245 159 V C 2.300 178.413 176.094 0.031 0.000 1.044 159 V CA 1.522 63.843 62.300 0.035 0.000 1.036 159 V CB -0.432 31.417 31.823 0.044 0.000 0.664 159 V HN 0.427 nan 8.190 nan 0.000 0.453 160 E N 0.164 120.380 120.200 0.027 0.000 2.077 160 E HA -0.173 4.177 4.350 0.000 0.000 0.193 160 E C 2.175 178.787 176.600 0.021 0.000 0.989 160 E CA 0.944 57.358 56.400 0.024 0.000 0.800 160 E CB -0.141 29.572 29.700 0.022 0.000 0.746 160 E HN 0.491 nan 8.360 nan 0.000 0.452 161 R N 0.770 121.281 120.500 0.019 0.000 2.319 161 R HA 0.022 4.362 4.340 0.000 0.000 0.204 161 R C 0.300 176.610 176.300 0.017 0.000 0.954 161 R CA 0.065 56.174 56.100 0.016 0.000 1.066 161 R CB -0.190 30.119 30.300 0.014 0.000 0.991 161 R HN 0.109 nan 8.270 nan 0.000 0.486 162 N N 1.473 120.185 118.700 0.020 0.000 2.725 162 N HA -0.201 4.539 4.740 0.000 0.000 0.249 162 N C -0.129 175.391 175.510 0.018 0.000 1.103 162 N CA 0.980 54.042 53.050 0.020 0.000 0.707 162 N CB -0.778 37.720 38.487 0.018 0.000 1.043 162 N HN 0.452 nan 8.380 nan 0.000 0.553 163 E N -1.183 119.027 120.200 0.018 0.000 2.474 163 E HA 0.314 4.664 4.350 0.000 0.000 0.194 163 E C 0.143 176.753 176.600 0.017 0.000 1.041 163 E CA 0.755 57.164 56.400 0.014 0.000 0.874 163 E CB 0.349 30.056 29.700 0.012 0.000 0.914 163 E HN 0.486 nan 8.360 nan 0.000 0.498 164 A N 1.136 123.970 122.820 0.023 0.000 2.488 164 A HA 0.334 4.654 4.320 0.000 0.000 0.295 164 A C -2.273 175.336 177.584 0.041 0.000 1.045 164 A CA -1.166 50.889 52.037 0.030 0.000 0.703 164 A CB 1.159 20.177 19.000 0.031 0.000 1.271 164 A HN -0.178 nan 8.150 nan 0.000 0.400 165 P HA 0.027 nan 4.420 nan 0.000 0.219 165 P C 0.147 177.498 177.300 0.085 0.000 1.150 165 P CA 0.980 64.114 63.100 0.056 0.000 0.814 165 P CB 0.270 31.998 31.700 0.048 0.000 0.787 166 L N -1.748 119.539 121.223 0.106 0.000 2.393 166 L HA 0.780 5.120 4.340 0.000 0.000 0.260 166 L C -0.016 176.934 176.870 0.135 0.000 1.002 166 L CA -0.917 54.017 54.840 0.156 0.000 0.818 166 L CB 2.451 44.655 42.059 0.242 0.000 1.369 166 L HN -0.113 nan 8.230 nan 0.000 0.412 167 G N 1.401 110.288 108.800 0.144 0.000 2.733 167 G HA2 0.656 4.616 3.960 0.000 0.000 0.297 167 G HA3 0.656 4.616 3.960 0.000 0.000 0.297 167 G C -1.490 173.484 174.900 0.123 0.000 1.422 167 G CA -0.440 44.723 45.100 0.104 0.000 0.942 167 G HN 0.390 nan 8.290 nan 0.000 0.510 168 I N 2.079 122.702 120.570 0.088 0.000 2.312 168 I HA 0.475 4.645 4.170 0.000 0.000 0.290 168 I C 0.447 176.527 176.117 -0.062 0.000 1.008 168 I CA -0.740 60.605 61.300 0.076 0.000 1.226 168 I CB 1.215 39.249 38.000 0.056 0.000 1.371 168 I HN 0.437 nan 8.210 nan 0.000 0.468 169 V N 3.397 123.264 119.914 -0.078 0.000 3.084 169 V HA 0.553 4.673 4.120 0.000 0.000 0.311 169 V C -1.049 174.909 176.094 -0.227 0.000 1.311 169 V CA -0.881 61.299 62.300 -0.200 0.000 1.062 169 V CB 1.652 33.433 31.823 -0.070 0.000 1.113 169 V HN 0.402 nan 8.190 nan 0.000 0.468 170 Y N 0.406 120.712 120.300 0.009 0.000 2.316 170 Y HA 0.644 5.194 4.550 -0.000 0.000 0.324 170 Y C 1.717 177.589 175.900 -0.047 0.000 1.267 170 Y CA 0.662 58.749 58.100 -0.022 0.000 1.311 170 Y CB 1.210 39.672 38.460 0.003 0.000 1.267 170 Y HN 0.839 nan 8.280 nan 0.000 0.516 171 G N 0.115 108.983 108.800 0.114 0.000 2.440 171 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 171 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 171 G C 1.684 176.554 174.900 -0.050 0.000 1.154 171 G CA 1.333 46.444 45.100 0.019 0.000 0.767 171 G HN 0.688 nan 8.290 nan 0.000 0.552 172 S N 0.901 116.498 115.700 -0.171 0.000 2.400 172 S HA -0.150 4.320 4.470 0.000 0.000 0.232 172 S C 1.757 176.287 174.600 -0.117 0.000 1.025 172 S CA 1.731 59.726 58.200 -0.342 0.000 0.993 172 S CB -0.308 62.237 63.200 -1.093 0.000 0.808 172 S HN 0.378 nan 8.310 nan 0.000 0.478 173 D N 2.311 122.710 120.400 -0.001 0.000 2.144 173 D HA 0.046 4.686 4.640 0.000 0.000 0.200 173 D C 2.270 178.590 176.300 0.034 0.000 0.978 173 D CA 1.322 55.349 54.000 0.044 0.000 0.833 173 D CB -0.539 40.308 40.800 0.078 0.000 0.961 173 D HN 0.591 nan 8.370 nan 0.000 0.470 174 A N 0.820 123.655 122.820 0.024 0.000 1.898 174 A HA -0.115 4.205 4.320 0.000 0.000 0.216 174 A C 2.544 180.144 177.584 0.028 0.000 1.181 174 A CA 0.978 53.029 52.037 0.024 0.000 0.620 174 A CB -0.666 18.344 19.000 0.017 0.000 0.819 174 A HN 0.132 nan 8.150 nan 0.000 0.442 175 V N -0.261 119.668 119.914 0.024 0.000 2.407 175 V HA -0.225 3.895 4.120 0.000 0.000 0.248 175 V C 2.931 179.083 176.094 0.098 0.000 1.055 175 V CA 1.925 64.251 62.300 0.043 0.000 1.049 175 V CB -1.048 30.796 31.823 0.035 0.000 0.662 175 V HN 0.599 nan 8.190 nan 0.000 0.455 176 A N -1.043 121.854 122.820 0.128 0.000 2.067 176 A HA 0.022 4.342 4.320 0.000 0.000 0.217 176 A C 1.627 179.265 177.584 0.091 0.000 1.156 176 A CA 0.939 53.072 52.037 0.160 0.000 0.683 176 A CB -0.158 18.904 19.000 0.103 0.000 0.808 176 A HN 0.431 nan 8.150 nan 0.000 0.455 177 S N -0.668 115.068 115.700 0.060 0.000 2.513 177 S HA 0.331 4.801 4.470 0.000 0.000 0.276 177 S C 0.703 175.327 174.600 0.039 0.000 1.254 177 S CA -0.508 57.718 58.200 0.043 0.000 1.053 177 S CB 1.032 64.253 63.200 0.035 0.000 0.958 177 S HN 0.410 nan 8.310 nan 0.000 0.491 178 K N 3.130 123.551 120.400 0.035 0.000 2.393 178 K HA 0.187 4.507 4.320 0.000 0.000 0.193 178 K C 1.305 177.919 176.600 0.024 0.000 1.026 178 K CA 0.435 56.740 56.287 0.029 0.000 1.064 178 K CB -0.092 32.426 32.500 0.028 0.000 0.833 178 K HN 0.737 nan 8.250 nan 0.000 0.521 179 G N 0.785 109.600 108.800 0.025 0.000 3.393 179 G HA2 0.204 4.164 3.960 0.000 0.000 0.255 179 G HA3 0.204 4.164 3.960 0.000 0.000 0.255 179 G C -0.146 174.770 174.900 0.026 0.000 1.097 179 G CA 0.016 45.131 45.100 0.024 0.000 0.780 179 G HN 0.132 nan 8.290 nan 0.000 0.540 180 V N -2.645 117.285 119.914 0.027 0.000 3.156 180 V HA 0.931 5.051 4.120 0.000 0.000 0.310 180 V C -1.379 174.732 176.094 0.027 0.000 1.234 180 V CA -1.507 60.811 62.300 0.030 0.000 1.065 180 V CB 2.103 33.947 31.823 0.035 0.000 1.088 180 V HN 0.282 nan 8.190 nan 0.000 0.451 181 K N 0.276 120.694 120.400 0.030 0.000 2.498 181 K HA 0.783 5.103 4.320 0.000 0.000 0.254 181 K C -1.632 174.981 176.600 0.022 0.000 0.933 181 K CA -0.858 55.443 56.287 0.022 0.000 0.806 181 K CB 2.278 34.790 32.500 0.021 0.000 1.301 181 K HN 0.553 nan 8.250 nan 0.000 0.432 182 V N 2.790 122.709 119.914 0.008 0.000 2.508 182 V HA 0.042 4.162 4.120 0.000 0.000 0.281 182 V C 0.977 177.051 176.094 -0.033 0.000 1.041 182 V CA -0.200 62.095 62.300 -0.008 0.000 1.016 182 V CB 0.989 32.802 31.823 -0.016 0.000 0.984 182 V HN 0.765 nan 8.190 nan 0.000 0.478 183 V N 1.432 121.308 119.914 -0.063 0.000 3.477 183 V HA 0.843 4.963 4.120 0.000 0.000 0.297 183 V C 0.413 176.257 176.094 -0.416 0.000 1.433 183 V CA 0.567 62.797 62.300 -0.117 0.000 1.052 183 V CB 0.034 31.889 31.823 0.054 0.000 0.895 183 V HN 1.032 nan 8.190 nan 0.000 0.438 184 A N -0.691 121.865 122.820 -0.440 0.000 2.597 184 A HA 0.762 5.082 4.320 0.000 0.000 0.292 184 A C -0.617 176.786 177.584 -0.301 0.000 1.057 184 A CA -0.124 51.539 52.037 -0.623 0.000 0.674 184 A CB 1.324 19.504 19.000 -1.366 0.000 1.278 184 A HN 0.176 nan 8.150 nan 0.000 0.416 185 T N 1.138 115.547 114.554 -0.243 0.000 2.928 185 T HA 0.572 4.922 4.350 0.000 0.000 0.296 185 T C -0.871 173.818 174.700 -0.018 0.000 1.000 185 T CA -0.095 61.978 62.100 -0.045 0.000 0.989 185 T CB 0.400 69.259 68.868 -0.015 0.000 1.005 185 T HN 0.387 nan 8.240 nan 0.000 0.442 186 F N 4.941 124.931 119.950 0.068 0.000 2.518 186 F HA 0.282 4.809 4.527 0.000 0.000 0.359 186 F C -1.305 174.555 175.800 0.100 0.000 1.118 186 F CA -1.548 56.532 58.000 0.133 0.000 1.287 186 F CB 0.354 39.496 39.000 0.238 0.000 1.132 186 F HN 0.293 nan 8.300 nan 0.000 0.587 187 P HA -0.014 nan 4.420 nan 0.000 0.268 187 P C 0.234 177.545 177.300 0.019 0.000 1.205 187 P CA -0.049 63.103 63.100 0.086 0.000 0.771 187 P CB 1.064 32.800 31.700 0.060 0.000 0.858 188 E N 2.356 122.531 120.200 -0.041 0.000 2.171 188 E HA -0.224 4.126 4.350 0.000 0.000 0.197 188 E C 1.213 177.641 176.600 -0.286 0.000 0.997 188 E CA 1.842 58.141 56.400 -0.168 0.000 0.810 188 E CB -0.450 29.209 29.700 -0.068 0.000 0.738 188 E HN 0.511 nan 8.360 nan 0.000 0.467 189 D N -1.004 119.309 120.400 -0.145 0.000 2.355 189 D HA -0.066 4.574 4.640 0.000 0.000 0.218 189 D C 1.334 177.579 176.300 -0.092 0.000 1.004 189 D CA 0.887 54.822 54.000 -0.108 0.000 0.880 189 D CB -0.062 40.714 40.800 -0.041 0.000 0.911 189 D HN 0.241 nan 8.370 nan 0.000 0.528 190 S N -0.069 115.573 115.700 -0.098 0.000 2.489 190 S HA -0.063 4.407 4.470 0.000 0.000 0.228 190 S C 0.544 175.182 174.600 0.063 0.000 0.995 190 S CA 0.193 58.418 58.200 0.041 0.000 0.934 190 S CB -0.598 62.738 63.200 0.227 0.000 0.771 190 S HN 0.654 nan 8.310 nan 0.000 0.522 191 H N -1.396 117.711 119.070 0.061 0.000 3.008 191 H HA 0.637 5.193 4.556 -0.000 0.000 0.354 191 H C -1.138 174.224 175.328 0.057 0.000 1.252 191 H CA -1.341 54.737 56.048 0.051 0.000 1.117 191 H CB 0.498 30.277 29.762 0.027 0.000 1.857 191 H HN -0.169 nan 8.280 nan 0.000 0.547 192 K N 0.910 121.487 120.400 0.296 0.000 2.469 192 K HA -0.002 4.318 4.320 0.000 0.000 0.274 192 K C 0.002 176.782 176.600 0.300 0.000 0.983 192 K CA -0.163 56.267 56.287 0.239 0.000 0.974 192 K CB 0.446 33.105 32.500 0.265 0.000 0.913 192 K HN 0.565 nan 8.250 nan 0.000 0.493 193 K N 1.938 122.432 120.400 0.155 0.000 2.484 193 K HA -0.024 4.297 4.320 0.000 0.000 0.280 193 K C -0.834 175.800 176.600 0.058 0.000 1.013 193 K CA 0.127 56.477 56.287 0.105 0.000 1.029 193 K CB 0.428 32.962 32.500 0.057 0.000 0.902 193 K HN 0.237 nan 8.250 nan 0.000 0.481 194 V N 5.757 125.610 119.914 -0.101 0.000 2.439 194 V HA 0.117 4.237 4.120 0.000 0.000 0.271 194 V C 0.072 176.154 176.094 -0.019 0.000 1.040 194 V CA 0.208 62.321 62.300 -0.312 0.000 1.002 194 V CB -0.008 31.547 31.823 -0.447 0.000 1.000 194 V HN 0.780 nan 8.190 nan 0.000 0.477 195 E N 3.835 124.063 120.200 0.047 0.000 2.293 195 E HA 0.468 4.818 4.350 0.000 0.000 0.270 195 E C -1.764 174.844 176.600 0.013 0.000 0.879 195 E CA -0.776 55.676 56.400 0.086 0.000 0.756 195 E CB 2.389 32.129 29.700 0.066 0.000 1.208 195 E HN 0.589 nan 8.360 nan 0.000 0.428 196 Y N 2.652 122.903 120.300 -0.081 0.000 2.478 196 Y HA 0.257 4.807 4.550 0.000 0.000 0.329 196 Y C -2.159 173.654 175.900 -0.146 0.000 0.967 196 Y CA -2.507 55.515 58.100 -0.129 0.000 1.255 196 Y CB 0.922 39.252 38.460 -0.217 0.000 1.103 196 Y HN 0.241 nan 8.280 nan 0.000 0.497 197 P HA 0.261 nan 4.420 nan 0.000 0.286 197 P C -0.807 176.448 177.300 -0.075 0.000 1.261 197 P CA -0.316 62.761 63.100 -0.039 0.000 0.821 197 P CB 2.858 34.538 31.700 -0.035 0.000 1.013 198 V N 1.631 121.531 119.914 -0.024 0.000 2.769 198 V HA 0.864 4.984 4.120 0.000 0.000 0.312 198 V C -1.067 175.108 176.094 0.136 0.000 1.061 198 V CA -0.740 61.574 62.300 0.023 0.000 0.931 198 V CB 1.443 33.274 31.823 0.014 0.000 1.010 198 V HN 0.909 nan 8.190 nan 0.000 0.433 199 A N 4.593 127.515 122.820 0.171 0.000 2.604 199 A HA 0.746 5.066 4.320 0.000 0.000 0.295 199 A C -1.303 176.362 177.584 0.135 0.000 1.067 199 A CA -0.476 51.659 52.037 0.164 0.000 0.683 199 A CB 1.696 20.774 19.000 0.129 0.000 1.281 199 A HN 1.080 nan 8.150 nan 0.000 0.407 200 V N 1.481 121.405 119.914 0.015 0.000 2.583 200 V HA 0.308 4.428 4.120 0.000 0.000 0.287 200 V C 0.527 176.630 176.094 0.015 0.000 1.051 200 V CA -0.408 61.885 62.300 -0.011 0.000 1.010 200 V CB 1.397 33.148 31.823 -0.121 0.000 0.988 200 V HN 0.654 nan 8.190 nan 0.000 0.478 201 V N 3.503 123.409 119.914 -0.013 0.000 2.637 201 V HA 0.103 4.223 4.120 0.000 0.000 0.296 201 V C 0.564 176.696 176.094 0.063 0.000 1.046 201 V CA -0.340 61.934 62.300 -0.043 0.000 1.066 201 V CB 1.145 32.800 31.823 -0.280 0.000 0.968 201 V HN 1.003 nan 8.190 nan 0.000 0.483 202 E N 3.463 123.700 120.200 0.061 0.000 2.652 202 E HA 0.256 4.606 4.350 0.000 0.000 0.255 202 E C 1.126 177.807 176.600 0.135 0.000 0.952 202 E CA 1.297 57.739 56.400 0.070 0.000 0.947 202 E CB -0.064 29.657 29.700 0.034 0.000 0.912 202 E HN 0.997 nan 8.360 nan 0.000 0.489 203 G N 4.680 113.515 108.800 0.058 0.000 2.176 203 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 203 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 203 G C 0.549 175.356 174.900 -0.154 0.000 0.979 203 G CA 0.389 45.465 45.100 -0.040 0.000 0.641 203 G HN 0.719 nan 8.290 nan 0.000 0.530 204 H N -0.315 118.729 119.070 -0.044 0.000 2.528 204 H HA 0.195 4.751 4.556 0.000 0.000 0.282 204 H C 0.633 175.939 175.328 -0.036 0.000 1.097 204 H CA -0.043 55.980 56.048 -0.041 0.000 1.121 204 H CB 0.507 30.238 29.762 -0.051 0.000 1.590 204 H HN 0.256 nan 8.280 nan 0.000 0.553 205 N N 2.713 121.435 118.700 0.038 0.000 2.807 205 N HA -0.028 4.712 4.740 0.000 0.000 0.259 205 N C -0.630 174.877 175.510 -0.004 0.000 1.149 205 N CA -0.214 52.835 53.050 -0.002 0.000 1.042 205 N CB -0.249 38.215 38.487 -0.038 0.000 1.367 205 N HN 0.473 nan 8.380 nan 0.000 0.516 206 N N 0.168 118.877 118.700 0.015 0.000 2.545 206 N HA 0.519 5.259 4.740 0.000 0.000 0.289 206 N C 0.820 176.355 175.510 0.041 0.000 1.279 206 N CA -0.680 52.380 53.050 0.016 0.000 0.824 206 N CB 0.370 38.862 38.487 0.008 0.000 1.395 206 N HN -0.012 nan 8.380 nan 0.000 0.526 207 A N -0.413 122.434 122.820 0.044 0.000 1.940 207 A HA -0.142 4.178 4.320 0.000 0.000 0.219 207 A C 1.780 179.425 177.584 0.102 0.000 1.176 207 A CA 2.113 54.190 52.037 0.066 0.000 0.631 207 A CB -1.576 17.457 19.000 0.055 0.000 0.814 207 A HN 0.779 nan 8.150 nan 0.000 0.446 208 T N -0.443 114.169 114.554 0.097 0.000 2.737 208 T HA -0.106 4.244 4.350 0.000 0.000 0.265 208 T C 1.883 176.688 174.700 0.176 0.000 1.038 208 T CA 1.576 63.757 62.100 0.134 0.000 1.144 208 T CB -0.479 68.448 68.868 0.098 0.000 0.866 208 T HN 0.160 nan 8.240 nan 0.000 0.434 209 V N 1.501 121.498 119.914 0.138 0.000 2.407 209 V HA -0.139 3.981 4.120 0.000 0.000 0.248 209 V C 2.509 178.726 176.094 0.205 0.000 1.055 209 V CA 1.543 63.940 62.300 0.162 0.000 1.049 209 V CB -0.521 31.373 31.823 0.118 0.000 0.662 209 V HN 0.296 nan 8.190 nan 0.000 0.455 210 K N 0.940 121.432 120.400 0.153 0.000 2.097 210 K HA -0.074 4.246 4.320 0.000 0.000 0.206 210 K C 2.077 178.828 176.600 0.252 0.000 1.049 210 K CA 1.575 57.961 56.287 0.167 0.000 0.933 210 K CB -0.693 31.867 32.500 0.099 0.000 0.717 210 K HN 0.405 nan 8.250 nan 0.000 0.442 211 A N -0.182 122.791 122.820 0.255 0.000 1.902 211 A HA -0.148 4.172 4.320 0.000 0.000 0.217 211 A C 2.165 179.968 177.584 0.366 0.000 1.181 211 A CA 1.592 53.820 52.037 0.319 0.000 0.623 211 A CB -0.871 18.345 19.000 0.360 0.000 0.818 211 A HN 0.445 nan 8.150 nan 0.000 0.443 212 F N -1.042 118.965 119.950 0.095 0.000 2.186 212 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 212 F C 2.088 177.888 175.800 0.001 0.000 1.090 212 F CA 1.374 59.221 58.000 -0.256 0.000 1.307 212 F CB -0.594 38.116 39.000 -0.485 0.000 1.019 212 F HN 0.402 nan 8.300 nan 0.000 0.489 213 Y N 1.089 121.355 120.300 -0.057 0.000 2.181 213 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 213 Y C 2.161 178.003 175.900 -0.096 0.000 1.146 213 Y CA 2.210 60.251 58.100 -0.098 0.000 1.164 213 Y CB -0.656 37.814 38.460 0.016 0.000 0.982 213 Y HN 0.019 nan 8.280 nan 0.000 0.515 214 D N -0.877 119.570 120.400 0.078 0.000 2.144 214 D HA -0.213 4.427 4.640 0.000 0.000 0.200 214 D C 1.879 178.151 176.300 -0.046 0.000 0.978 214 D CA 1.400 55.404 54.000 0.006 0.000 0.833 214 D CB -0.725 40.158 40.800 0.138 0.000 0.961 214 D HN 0.491 nan 8.370 nan 0.000 0.470 215 Y N 1.454 121.673 120.300 -0.135 0.000 2.207 215 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 215 Y C 2.196 177.939 175.900 -0.262 0.000 1.156 215 Y CA 1.183 59.203 58.100 -0.134 0.000 1.182 215 Y CB -0.315 38.108 38.460 -0.063 0.000 0.979 215 Y HN -0.081 nan 8.280 nan 0.000 0.521 216 L N -0.066 120.940 121.223 -0.362 0.000 2.187 216 L HA -0.245 4.095 4.340 0.000 0.000 0.213 216 L C 1.769 178.515 176.870 -0.206 0.000 1.100 216 L CA 1.634 56.284 54.840 -0.316 0.000 0.765 216 L CB -0.377 41.460 42.059 -0.370 0.000 0.904 216 L HN 0.183 nan 8.230 nan 0.000 0.437 217 K N -0.293 119.947 120.400 -0.267 0.000 2.374 217 K HA 0.147 4.467 4.320 0.000 0.000 0.196 217 K C 0.931 177.431 176.600 -0.167 0.000 1.023 217 K CA -0.129 56.034 56.287 -0.206 0.000 1.103 217 K CB 0.421 32.778 32.500 -0.238 0.000 0.848 217 K HN 0.221 nan 8.250 nan 0.000 0.528 218 G N 1.814 110.479 108.800 -0.225 0.000 2.557 218 G HA2 0.105 4.065 3.960 0.000 0.000 0.292 218 G HA3 0.105 4.065 3.960 0.000 0.000 0.292 218 G C -1.617 173.157 174.900 -0.211 0.000 1.237 218 G CA -1.119 43.849 45.100 -0.220 0.000 0.978 218 G HN -0.135 nan 8.290 nan 0.000 0.498 219 P HA -0.093 nan 4.420 nan 0.000 0.217 219 P C 1.182 178.394 177.300 -0.147 0.000 1.151 219 P CA 1.097 64.125 63.100 -0.120 0.000 0.828 219 P CB 0.332 31.985 31.700 -0.077 0.000 0.788 220 Q N 0.420 120.086 119.800 -0.222 0.000 2.119 220 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 220 Q C 2.481 178.341 176.000 -0.235 0.000 0.972 220 Q CA 2.072 57.762 55.803 -0.188 0.000 0.847 220 Q CB -1.276 27.376 28.738 -0.144 0.000 0.903 220 Q HN 0.251 nan 8.270 nan 0.000 0.433 221 A N 0.500 123.081 122.820 -0.399 0.000 1.897 221 A HA 0.035 4.355 4.320 0.000 0.000 0.215 221 A C 2.255 179.677 177.584 -0.270 0.000 1.181 221 A CA 1.387 53.179 52.037 -0.408 0.000 0.620 221 A CB -0.921 17.820 19.000 -0.431 0.000 0.821 221 A HN 0.357 nan 8.150 nan 0.000 0.443 222 A N -0.022 122.750 122.820 -0.080 0.000 1.933 222 A HA -0.200 4.120 4.320 0.000 0.000 0.218 222 A C 1.996 179.603 177.584 0.039 0.000 1.175 222 A CA 1.894 53.974 52.037 0.073 0.000 0.628 222 A CB -0.536 18.477 19.000 0.021 0.000 0.814 222 A HN 0.716 nan 8.150 nan 0.000 0.444 223 E N -0.015 120.165 120.200 -0.035 0.000 2.051 223 E HA -0.187 4.163 4.350 0.000 0.000 0.192 223 E C 1.850 178.437 176.600 -0.021 0.000 0.991 223 E CA 1.490 57.875 56.400 -0.025 0.000 0.799 223 E CB -0.269 29.406 29.700 -0.041 0.000 0.748 223 E HN 0.656 nan 8.360 nan 0.000 0.449 224 I N 0.148 120.673 120.570 -0.074 0.000 2.226 224 I HA -0.236 3.934 4.170 0.000 0.000 0.245 224 I C 2.035 178.203 176.117 0.087 0.000 1.100 224 I CA 0.809 62.080 61.300 -0.050 0.000 1.374 224 I CB -0.299 37.626 38.000 -0.124 0.000 1.057 224 I HN 0.139 nan 8.210 nan 0.000 0.413 225 F N 1.396 121.414 119.950 0.112 0.000 2.102 225 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 225 F C 2.507 178.452 175.800 0.242 0.000 1.105 225 F CA 1.396 59.489 58.000 0.156 0.000 1.239 225 F CB -0.809 38.166 39.000 -0.042 0.000 0.991 225 F HN -0.091 nan 8.300 nan 0.000 0.474 226 K N -0.126 120.450 120.400 0.294 0.000 2.057 226 K HA -0.202 4.118 4.320 0.000 0.000 0.207 226 K C 2.321 178.983 176.600 0.104 0.000 1.049 226 K CA 1.336 57.724 56.287 0.167 0.000 0.931 226 K CB -0.276 32.275 32.500 0.085 0.000 0.714 226 K HN 0.105 nan 8.250 nan 0.000 0.440 227 R N 0.252 120.777 120.500 0.041 0.000 2.152 227 R HA -0.158 4.182 4.340 0.000 0.000 0.232 227 R C 0.917 177.127 176.300 -0.150 0.000 1.117 227 R CA 1.467 57.506 56.100 -0.101 0.000 0.981 227 R CB -0.058 30.116 30.300 -0.209 0.000 0.870 227 R HN 0.247 nan 8.270 nan 0.000 0.451 228 Y N -0.468 119.907 120.300 0.125 0.000 2.461 228 Y HA 0.249 4.799 4.550 0.000 0.000 0.277 228 Y C 1.458 177.317 175.900 -0.067 0.000 1.182 228 Y CA 0.610 58.771 58.100 0.102 0.000 1.276 228 Y CB 0.771 39.386 38.460 0.257 0.000 1.087 228 Y HN 0.418 nan 8.280 nan 0.000 0.519 229 G N -0.953 107.879 108.800 0.053 0.000 2.175 229 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 229 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 229 G C 0.030 174.811 174.900 -0.199 0.000 0.982 229 G CA -0.446 44.591 45.100 -0.104 0.000 0.641 229 G HN 0.163 nan 8.290 nan 0.000 0.527 230 F N 1.824 121.793 119.950 0.031 0.000 2.389 230 F HA 0.573 5.101 4.527 0.000 0.000 0.337 230 F C 1.305 177.071 175.800 -0.057 0.000 1.112 230 F CA 0.362 58.319 58.000 -0.071 0.000 1.192 230 F CB 1.288 40.187 39.000 -0.169 0.000 1.185 230 F HN 0.135 nan 8.300 nan 0.000 0.552 231 T N 1.998 116.613 114.554 0.102 0.000 2.837 231 T HA 0.557 4.907 4.350 0.000 0.000 0.285 231 T C -0.387 174.315 174.700 0.003 0.000 0.984 231 T CA -0.938 61.189 62.100 0.045 0.000 1.049 231 T CB 0.536 69.419 68.868 0.024 0.000 0.947 231 T HN 0.271 nan 8.240 nan 0.000 0.472 232 I N 3.061 123.628 120.570 -0.005 0.000 2.352 232 I HA 0.389 4.559 4.170 0.000 0.000 0.290 232 I C 0.673 176.760 176.117 -0.049 0.000 1.036 232 I CA -0.653 60.617 61.300 -0.051 0.000 1.336 232 I CB 0.816 38.804 38.000 -0.019 0.000 1.407 232 I HN 0.698 nan 8.210 nan 0.000 0.497 233 K N 0.000 120.355 120.400 -0.075 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 233 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543