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 3hvv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVS AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFCGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 3 Q N -0.379 119.396 119.800 -0.042 0.000 2.496 3 Q HA 0.807 5.140 4.340 -0.011 0.000 0.286 3 Q C -1.376 174.589 176.000 -0.058 0.000 1.103 3 Q CA -0.970 54.807 55.803 -0.044 0.000 0.813 3 Q CB 2.372 31.083 28.738 -0.045 0.000 1.444 3 Q HN 0.734 nan 8.270 nan 0.000 0.443 4 T N 0.862 115.371 114.554 -0.074 0.000 2.881 4 T HA 0.528 4.871 4.350 -0.011 0.000 0.291 4 T C -0.537 174.042 174.700 -0.203 0.000 0.990 4 T CA -0.633 61.381 62.100 -0.143 0.000 0.976 4 T CB 1.090 69.868 68.868 -0.150 0.000 0.970 4 T HN 0.477 nan 8.240 nan 0.000 0.438 5 V N 1.201 120.970 119.914 -0.242 0.000 3.284 5 V HA 0.827 4.940 4.120 -0.011 0.000 0.309 5 V C -1.118 174.689 176.094 -0.478 0.000 1.190 5 V CA -0.913 61.260 62.300 -0.211 0.000 1.038 5 V CB 1.539 33.344 31.823 -0.029 0.000 1.198 5 V HN 0.929 nan 8.190 nan 0.000 0.465 6 H N -0.256 118.850 119.070 0.059 0.000 2.851 6 H HA 0.679 5.232 4.556 -0.004 0.000 0.372 6 H C -1.682 173.724 175.328 0.130 0.000 1.158 6 H CA -0.223 55.867 56.048 0.071 0.000 1.159 6 H CB 2.096 31.873 29.762 0.025 0.000 1.757 6 H HN 0.785 nan 8.280 nan 0.000 0.546 7 F N 2.470 122.484 119.950 0.106 0.000 2.403 7 F HA 0.230 4.752 4.527 -0.009 0.000 0.355 7 F C -0.053 175.787 175.800 0.066 0.000 1.119 7 F CA -0.534 57.507 58.000 0.068 0.000 1.007 7 F CB 0.806 39.829 39.000 0.038 0.000 1.194 7 F HN 0.689 nan 8.300 nan 0.000 0.443 8 Q N 4.820 124.269 119.800 -0.585 0.000 2.423 8 Q HA -0.244 4.089 4.340 -0.011 0.000 0.332 8 Q C 1.200 177.104 176.000 -0.161 0.000 1.355 8 Q CA 1.063 56.617 55.803 -0.416 0.000 0.947 8 Q CB -1.498 26.893 28.738 -0.578 0.000 1.189 8 Q HN 1.370 nan 8.270 nan 0.000 0.418 9 G N -0.962 107.808 108.800 -0.051 0.000 2.284 9 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.247 9 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.247 9 G C 0.046 175.033 174.900 0.144 0.000 1.012 9 G CA 0.112 45.209 45.100 -0.007 0.000 0.618 9 G HN 0.434 nan 8.290 nan 0.000 0.521 10 N N 2.880 121.668 118.700 0.145 0.000 2.497 10 N HA 0.403 5.136 4.740 -0.011 0.000 0.271 10 N C -2.491 173.123 175.510 0.173 0.000 1.142 10 N CA -0.815 52.335 53.050 0.166 0.000 0.965 10 N CB 1.435 40.014 38.487 0.153 0.000 1.077 10 N HN 0.280 nan 8.380 nan 0.000 0.462 11 P HA 0.134 nan 4.420 nan 0.000 0.275 11 P C -0.592 176.677 177.300 -0.052 0.000 1.227 11 P CA -0.192 62.868 63.100 -0.066 0.000 0.781 11 P CB 1.001 32.678 31.700 -0.039 0.000 0.906 12 V N 2.896 122.740 119.914 -0.116 0.000 2.588 12 V HA 0.288 4.401 4.120 -0.011 0.000 0.304 12 V C 0.305 176.350 176.094 -0.082 0.000 1.042 12 V CA -0.429 61.835 62.300 -0.061 0.000 0.877 12 V CB 2.039 33.847 31.823 -0.025 0.000 0.996 12 V HN 0.487 nan 8.190 nan 0.000 0.425 13 T N 4.308 118.830 114.554 -0.054 0.000 2.817 13 T HA 0.562 4.905 4.350 -0.011 0.000 0.293 13 T C -0.269 174.405 174.700 -0.043 0.000 0.964 13 T CA -0.235 61.834 62.100 -0.051 0.000 1.085 13 T CB 1.228 70.073 68.868 -0.037 0.000 0.921 13 T HN 0.405 nan 8.240 nan 0.000 0.502 14 V N 2.603 122.490 119.914 -0.046 0.000 2.487 14 V HA 0.663 4.776 4.120 -0.011 0.000 0.298 14 V C 0.444 176.513 176.094 -0.041 0.000 1.028 14 V CA -1.350 60.925 62.300 -0.040 0.000 0.860 14 V CB 1.475 33.273 31.823 -0.040 0.000 0.991 14 V HN 1.106 nan 8.190 nan 0.000 0.427 15 A N 4.622 127.418 122.820 -0.040 0.000 2.445 15 A HA 0.536 4.849 4.320 -0.011 0.000 0.242 15 A C 0.860 178.413 177.584 -0.050 0.000 1.075 15 A CA 0.231 52.244 52.037 -0.041 0.000 0.777 15 A CB -0.209 18.769 19.000 -0.037 0.000 1.013 15 A HN 1.099 nan 8.150 nan 0.000 0.493 16 N N -0.534 118.136 118.700 -0.049 0.000 1.220 16 N HA -0.183 4.550 4.740 -0.011 0.000 0.114 16 N C -0.246 175.226 175.510 -0.063 0.000 0.835 16 N CA 1.400 54.415 53.050 -0.057 0.000 0.863 16 N CB -1.192 37.255 38.487 -0.067 0.000 0.992 16 N HN 0.910 nan 8.380 nan 0.000 0.632 17 S N -0.108 115.544 115.700 -0.079 0.000 2.575 17 S HA 0.536 4.999 4.470 -0.011 0.000 0.278 17 S C -0.076 174.461 174.600 -0.105 0.000 1.139 17 S CA -0.689 57.462 58.200 -0.081 0.000 0.954 17 S CB 2.187 65.342 63.200 -0.075 0.000 1.054 17 S HN 0.559 nan 8.310 nan 0.000 0.483 18 I N 3.943 124.455 120.570 -0.097 0.000 2.880 18 I HA 0.100 4.263 4.170 -0.011 0.000 0.296 18 I C -2.178 173.859 176.117 -0.135 0.000 1.220 18 I CA -1.333 59.901 61.300 -0.109 0.000 1.435 18 I CB 0.698 38.645 38.000 -0.090 0.000 1.339 18 I HN 0.340 nan 8.210 nan 0.000 0.583 19 P HA 0.020 nan 4.420 nan 0.000 0.266 19 P C -1.448 175.779 177.300 -0.123 0.000 1.195 19 P CA -0.049 62.948 63.100 -0.172 0.000 0.768 19 P CB 0.395 31.959 31.700 -0.226 0.000 0.838 20 Q N 1.083 120.822 119.800 -0.101 0.000 2.230 20 Q HA 0.515 4.849 4.340 -0.011 0.000 0.253 20 Q C 0.008 175.975 176.000 -0.055 0.000 0.919 20 Q CA -0.780 54.974 55.803 -0.082 0.000 0.908 20 Q CB 1.476 30.175 28.738 -0.066 0.000 1.245 20 Q HN 0.525 nan 8.270 nan 0.000 0.437 21 A N 0.725 123.519 122.820 -0.042 0.000 2.587 21 A HA 0.345 4.658 4.320 -0.011 0.000 0.235 21 A C 1.230 178.815 177.584 0.001 0.000 1.044 21 A CA 1.201 53.239 52.037 0.001 0.000 0.754 21 A CB -0.558 18.457 19.000 0.025 0.000 0.968 21 A HN 1.085 nan 8.150 nan 0.000 0.509 22 G N 1.036 109.844 108.800 0.013 0.000 2.175 22 G HA2 -0.131 3.823 3.960 -0.011 0.000 0.244 22 G HA3 -0.131 3.823 3.960 -0.011 0.000 0.244 22 G C 0.513 175.411 174.900 -0.002 0.000 0.982 22 G CA 0.921 46.026 45.100 0.008 0.000 0.641 22 G HN 2.263 nan 8.290 nan 0.000 0.527 23 S N -0.439 115.253 115.700 -0.013 0.000 2.651 23 S HA 0.684 5.147 4.470 -0.011 0.000 0.291 23 S C 0.120 174.708 174.600 -0.020 0.000 1.141 23 S CA 0.028 58.212 58.200 -0.026 0.000 1.027 23 S CB 2.159 65.329 63.200 -0.050 0.000 1.043 23 S HN 0.713 nan 8.310 nan 0.000 0.530 24 K N 1.126 121.512 120.400 -0.024 0.000 2.368 24 K HA 0.415 4.728 4.320 -0.011 0.000 0.282 24 K C 0.068 176.654 176.600 -0.024 0.000 1.035 24 K CA -0.404 55.875 56.287 -0.013 0.000 0.973 24 K CB 0.297 32.789 32.500 -0.012 0.000 0.957 24 K HN 0.798 nan 8.250 nan 0.000 0.474 25 A N 4.863 127.692 122.820 0.016 0.000 2.454 25 A HA 0.083 4.396 4.320 -0.011 0.000 0.260 25 A C -0.243 177.378 177.584 0.062 0.000 1.106 25 A CA -0.230 51.835 52.037 0.047 0.000 0.780 25 A CB 0.204 19.312 19.000 0.181 0.000 1.044 25 A HN 0.847 nan 8.150 nan 0.000 0.498 26 Q N 1.049 120.859 119.800 0.017 0.000 2.352 26 Q HA 0.205 4.538 4.340 -0.011 0.000 0.260 26 Q C 0.546 176.711 176.000 0.274 0.000 0.976 26 Q CA 0.071 55.927 55.803 0.089 0.000 0.881 26 Q CB 0.792 29.534 28.738 0.006 0.000 1.235 26 Q HN 0.786 nan 8.270 nan 0.000 0.419 27 T N 1.728 116.371 114.554 0.147 0.000 2.856 27 T HA 0.398 4.741 4.350 -0.011 0.000 0.306 27 T C -0.788 174.046 174.700 0.223 0.000 1.062 27 T CA -0.260 61.872 62.100 0.053 0.000 1.083 27 T CB 0.154 69.011 68.868 -0.018 0.000 0.984 27 T HN 0.407 nan 8.240 nan 0.000 0.542 28 F N -0.542 119.514 119.950 0.177 0.000 2.662 28 F HA 0.705 5.225 4.527 -0.010 0.000 0.312 28 F C -0.879 174.957 175.800 0.060 0.000 1.113 28 F CA -1.128 56.969 58.000 0.163 0.000 0.951 28 F CB 1.202 40.350 39.000 0.248 0.000 1.344 28 F HN 0.362 nan 8.300 nan 0.000 0.462 29 T N 3.050 117.810 114.554 0.344 0.000 2.881 29 T HA 0.725 5.068 4.350 -0.011 0.000 0.291 29 T C -0.778 173.990 174.700 0.112 0.000 0.990 29 T CA -0.421 61.787 62.100 0.181 0.000 0.976 29 T CB 1.095 70.001 68.868 0.063 0.000 0.970 29 T HN 0.628 nan 8.240 nan 0.000 0.438 30 L N 2.016 123.289 121.223 0.083 0.000 2.283 30 L HA 0.785 5.118 4.340 -0.011 0.000 0.259 30 L C -0.704 176.144 176.870 -0.036 0.000 1.027 30 L CA -1.409 53.386 54.840 -0.075 0.000 0.828 30 L CB 2.075 43.985 42.059 -0.249 0.000 1.380 30 L HN 0.289 nan 8.230 nan 0.000 0.425 31 V N 0.882 120.769 119.914 -0.045 0.000 2.435 31 V HA 0.644 4.757 4.120 -0.011 0.000 0.290 31 V C 0.333 176.432 176.094 0.008 0.000 1.030 31 V CA -0.489 61.819 62.300 0.014 0.000 0.881 31 V CB 1.367 33.254 31.823 0.105 0.000 0.983 31 V HN 0.861 nan 8.190 nan 0.000 0.445 32 A N 4.485 127.314 122.820 0.015 0.000 2.239 32 A HA 0.480 4.793 4.320 -0.011 0.000 0.303 32 A C 1.347 178.926 177.584 -0.010 0.000 1.114 32 A CA -0.132 51.913 52.037 0.012 0.000 0.871 32 A CB 0.408 19.430 19.000 0.035 0.000 1.201 32 A HN 0.963 nan 8.150 nan 0.000 0.506 33 K N -0.309 120.091 120.400 0.001 0.000 2.211 33 K HA -0.189 4.124 4.320 -0.011 0.000 0.204 33 K C 0.285 176.907 176.600 0.036 0.000 1.047 33 K CA 1.957 58.245 56.287 0.001 0.000 0.935 33 K CB -0.275 32.246 32.500 0.035 0.000 0.728 33 K HN 0.669 nan 8.250 nan 0.000 0.452 34 D N 1.346 121.775 120.400 0.048 0.000 2.328 34 D HA -0.016 4.617 4.640 -0.011 0.000 0.221 34 D C 0.750 177.095 176.300 0.076 0.000 1.072 34 D CA -0.062 53.981 54.000 0.070 0.000 0.850 34 D CB -0.192 40.640 40.800 0.054 0.000 0.922 34 D HN 0.395 nan 8.370 nan 0.000 0.516 35 L N -0.107 121.150 121.223 0.057 0.000 4.496 35 L HA -0.227 4.106 4.340 -0.011 0.000 0.419 35 L C 0.410 177.320 176.870 0.067 0.000 1.139 35 L CA 0.484 55.371 54.840 0.079 0.000 0.975 35 L CB -2.568 39.571 42.059 0.134 0.000 2.099 35 L HN 0.282 nan 8.230 nan 0.000 0.818 36 S N -1.153 114.573 115.700 0.043 0.000 2.603 36 S HA 0.479 4.942 4.470 -0.011 0.000 0.268 36 S C 0.047 174.656 174.600 0.015 0.000 1.317 36 S CA -0.782 57.433 58.200 0.024 0.000 1.012 36 S CB 1.879 65.088 63.200 0.016 0.000 0.926 36 S HN 0.159 nan 8.310 nan 0.000 0.539 37 D N 0.882 121.282 120.400 -0.001 0.000 2.198 37 D HA 0.528 5.162 4.640 -0.011 0.000 0.245 37 D C -0.804 175.489 176.300 -0.012 0.000 1.079 37 D CA -0.245 53.750 54.000 -0.008 0.000 0.854 37 D CB 1.741 42.530 40.800 -0.019 0.000 1.148 37 D HN 0.371 nan 8.370 nan 0.000 0.456 38 V N 2.007 121.928 119.914 0.012 0.000 2.540 38 V HA 0.486 4.599 4.120 -0.011 0.000 0.302 38 V C 0.399 176.520 176.094 0.044 0.000 1.035 38 V CA -0.625 61.679 62.300 0.007 0.000 0.873 38 V CB 1.998 33.866 31.823 0.075 0.000 0.992 38 V HN 0.721 nan 8.190 nan 0.000 0.428 39 T N 1.632 116.137 114.554 -0.082 0.000 2.932 39 T HA 0.494 4.837 4.350 -0.011 0.000 0.289 39 T C 0.738 175.245 174.700 -0.320 0.000 1.039 39 T CA -0.589 61.413 62.100 -0.163 0.000 1.024 39 T CB 1.682 70.456 68.868 -0.157 0.000 1.090 39 T HN 0.334 nan 8.240 nan 0.000 0.496 40 L N 2.133 122.958 121.223 -0.663 0.000 2.079 40 L HA 0.167 4.500 4.340 -0.011 0.000 0.210 40 L C 2.442 179.202 176.870 -0.182 0.000 1.081 40 L CA 2.558 57.065 54.840 -0.555 0.000 0.752 40 L CB -1.298 40.255 42.059 -0.843 0.000 0.896 40 L HN 0.986 nan 8.230 nan 0.000 0.433 41 G N -1.582 107.094 108.800 -0.206 0.000 2.470 41 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.220 41 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.220 41 G C 1.400 176.198 174.900 -0.169 0.000 1.121 41 G CA 0.591 45.609 45.100 -0.135 0.000 0.766 41 G HN 0.583 nan 8.290 nan 0.000 0.553 42 Q N -0.802 118.811 119.800 -0.311 0.000 2.364 42 Q HA 0.019 4.352 4.340 -0.011 0.000 0.207 42 Q C 0.860 176.556 176.000 -0.508 0.000 0.970 42 Q CA 0.551 56.086 55.803 -0.446 0.000 0.888 42 Q CB -0.050 28.332 28.738 -0.594 0.000 0.951 42 Q HN 0.604 nan 8.270 nan 0.000 0.469 43 F N -0.057 119.873 119.950 -0.033 0.000 2.639 43 F HA 0.339 4.858 4.527 -0.013 0.000 0.300 43 F C 0.693 176.488 175.800 -0.008 0.000 1.109 43 F CA -0.875 57.119 58.000 -0.009 0.000 1.335 43 F CB -0.193 38.812 39.000 0.008 0.000 1.014 43 F HN -0.162 nan 8.300 nan 0.000 0.537 44 A N 0.492 123.355 122.820 0.072 0.000 2.598 44 A HA 0.322 4.635 4.320 -0.011 0.000 0.239 44 A C 1.667 179.289 177.584 0.062 0.000 1.032 44 A CA 1.190 53.256 52.037 0.049 0.000 0.760 44 A CB -0.755 18.248 19.000 0.004 0.000 0.946 44 A HN 1.135 nan 8.150 nan 0.000 0.512 45 G N 1.865 110.701 108.800 0.059 0.000 2.217 45 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.246 45 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.246 45 G C 0.297 175.234 174.900 0.062 0.000 0.990 45 G CA 0.790 45.921 45.100 0.051 0.000 0.627 45 G HN 0.904 nan 8.290 nan 0.000 0.522 46 K N 0.203 120.654 120.400 0.085 0.000 2.185 46 K HA 0.662 4.975 4.320 -0.011 0.000 0.240 46 K C 0.465 177.104 176.600 0.065 0.000 0.983 46 K CA -0.966 55.367 56.287 0.077 0.000 0.873 46 K CB 1.216 33.776 32.500 0.100 0.000 1.118 46 K HN 0.201 nan 8.250 nan 0.000 0.441 47 R N 1.219 121.746 120.500 0.045 0.000 2.582 47 R HA 0.172 4.505 4.340 -0.011 0.000 0.271 47 R C -0.689 175.615 176.300 0.007 0.000 1.078 47 R CA -0.212 55.911 56.100 0.037 0.000 1.127 47 R CB 0.402 30.723 30.300 0.034 0.000 1.038 47 R HN 0.300 nan 8.270 nan 0.000 0.500 48 K N 0.807 121.212 120.400 0.009 0.000 2.426 48 K HA 0.359 4.672 4.320 -0.011 0.000 0.254 48 K C -1.356 175.231 176.600 -0.022 0.000 0.936 48 K CA -0.573 55.686 56.287 -0.047 0.000 0.801 48 K CB 2.344 34.832 32.500 -0.019 0.000 1.139 48 K HN 0.167 nan 8.250 nan 0.000 0.424 49 V N 4.472 124.335 119.914 -0.085 0.000 2.347 49 V HA 0.375 4.488 4.120 -0.011 0.000 0.280 49 V C -0.569 175.418 176.094 -0.179 0.000 1.021 49 V CA -0.841 61.394 62.300 -0.109 0.000 0.847 49 V CB 0.799 32.525 31.823 -0.163 0.000 0.990 49 V HN 0.580 nan 8.190 nan 0.000 0.444 50 L N 4.454 125.610 121.223 -0.112 0.000 2.262 50 L HA 0.509 4.842 4.340 -0.011 0.000 0.288 50 L C -0.100 176.688 176.870 -0.137 0.000 1.035 50 L CA -0.328 54.436 54.840 -0.127 0.000 0.820 50 L CB 1.096 43.124 42.059 -0.052 0.000 1.204 50 L HN 0.594 nan 8.230 nan 0.000 0.424 51 N N 4.839 123.431 118.700 -0.180 0.000 2.546 51 N HA 0.468 5.201 4.740 -0.011 0.000 0.238 51 N C -0.972 174.593 175.510 0.091 0.000 0.984 51 N CA -0.223 52.800 53.050 -0.045 0.000 0.935 51 N CB 0.676 39.100 38.487 -0.105 0.000 1.122 51 N HN 0.476 nan 8.380 nan 0.000 0.510 52 I N 3.985 124.605 120.570 0.082 0.000 2.412 52 I HA 0.543 4.706 4.170 -0.011 0.000 0.296 52 I C -0.596 175.537 176.117 0.026 0.000 0.987 52 I CA -0.933 60.311 61.300 -0.094 0.000 1.180 52 I CB 0.749 38.738 38.000 -0.018 0.000 1.340 52 I HN 0.417 nan 8.210 nan 0.000 0.455 53 F N 3.707 123.667 119.950 0.015 0.000 2.741 53 F HA 0.560 5.082 4.527 -0.009 0.000 0.313 53 F C -2.739 173.062 175.800 0.002 0.000 1.153 53 F CA -2.096 55.914 58.000 0.016 0.000 0.931 53 F CB 0.298 39.308 39.000 0.017 0.000 1.335 53 F HN 0.088 nan 8.300 nan 0.000 0.460 54 P HA 0.061 nan 4.420 nan 0.000 0.214 54 P C -0.227 177.156 177.300 0.138 0.000 1.162 54 P CA 1.432 64.599 63.100 0.112 0.000 0.871 54 P CB 0.272 32.024 31.700 0.086 0.000 0.783 55 S N -2.553 113.303 115.700 0.260 0.000 2.543 55 S HA 0.311 4.774 4.470 -0.011 0.000 0.273 55 S C 0.258 174.982 174.600 0.206 0.000 1.152 55 S CA -0.601 57.735 58.200 0.226 0.000 0.910 55 S CB 0.499 63.749 63.200 0.083 0.000 1.105 55 S HN -0.156 nan 8.310 nan 0.000 0.465 56 I N 2.844 123.539 120.570 0.209 0.000 2.546 56 I HA 0.089 4.252 4.170 -0.011 0.000 0.255 56 I C 1.260 177.258 176.117 -0.198 0.000 1.163 56 I CA 1.518 62.732 61.300 -0.144 0.000 1.457 56 I CB -0.135 37.841 38.000 -0.041 0.000 1.092 56 I HN 0.705 nan 8.210 nan 0.000 0.434 57 D N 0.960 121.330 120.400 -0.051 0.000 2.379 57 D HA -0.007 4.626 4.640 -0.011 0.000 0.243 57 D C 0.537 176.810 176.300 -0.046 0.000 1.088 57 D CA 0.612 54.591 54.000 -0.036 0.000 0.925 57 D CB -0.403 40.404 40.800 0.012 0.000 0.888 57 D HN 0.459 nan 8.370 nan 0.000 0.529 58 T N -5.007 109.500 114.554 -0.078 0.000 2.912 58 T HA 0.524 4.868 4.350 -0.011 0.000 0.288 58 T C 1.542 176.182 174.700 -0.101 0.000 1.030 58 T CA -0.509 61.557 62.100 -0.056 0.000 1.020 58 T CB 2.088 70.945 68.868 -0.018 0.000 1.056 58 T HN -0.102 nan 8.240 nan 0.000 0.480 59 G N 1.152 109.919 108.800 -0.054 0.000 2.631 59 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.219 59 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.219 59 G C 1.373 176.227 174.900 -0.076 0.000 1.214 59 G CA 1.334 46.402 45.100 -0.053 0.000 0.785 59 G HN 0.732 nan 8.290 nan 0.000 0.596 60 V N 0.912 120.799 119.914 -0.045 0.000 2.343 60 V HA -0.201 3.912 4.120 -0.011 0.000 0.247 60 V C 3.120 179.144 176.094 -0.118 0.000 1.051 60 V CA 2.238 64.514 62.300 -0.041 0.000 1.036 60 V CB -0.800 31.030 31.823 0.013 0.000 0.654 60 V HN 0.393 nan 8.190 nan 0.000 0.451 61 S N 0.589 116.167 115.700 -0.202 0.000 2.369 61 S HA -0.301 4.162 4.470 -0.011 0.000 0.225 61 S C 2.292 176.556 174.600 -0.561 0.000 1.043 61 S CA 1.810 59.724 58.200 -0.475 0.000 1.074 61 S CB -0.771 62.055 63.200 -0.622 0.000 0.962 61 S HN 0.688 nan 8.310 nan 0.000 0.433 62 A N 1.635 124.120 122.820 -0.558 0.000 1.927 62 A HA -0.089 4.224 4.320 -0.011 0.000 0.220 62 A C 2.378 179.839 177.584 -0.206 0.000 1.185 62 A CA 2.122 53.767 52.037 -0.654 0.000 0.639 62 A CB -1.253 17.299 19.000 -0.746 0.000 0.820 62 A HN 0.583 nan 8.150 nan 0.000 0.451 63 A N 0.137 122.887 122.820 -0.116 0.000 1.908 63 A HA -0.127 4.186 4.320 -0.011 0.000 0.218 63 A C 2.536 180.123 177.584 0.006 0.000 1.181 63 A CA 2.551 54.577 52.037 -0.018 0.000 0.627 63 A CB -0.989 18.009 19.000 -0.002 0.000 0.818 63 A HN 1.117 nan 8.150 nan 0.000 0.445 64 S N -0.601 115.111 115.700 0.020 0.000 2.387 64 S HA -0.085 4.378 4.470 -0.011 0.000 0.226 64 S C 1.747 176.469 174.600 0.204 0.000 1.026 64 S CA 1.288 59.599 58.200 0.185 0.000 0.972 64 S CB -0.801 62.541 63.200 0.236 0.000 0.814 64 S HN 0.244 nan 8.310 nan 0.000 0.477 65 V N 2.515 122.471 119.914 0.069 0.000 2.307 65 V HA -0.133 3.980 4.120 -0.011 0.000 0.245 65 V C 2.949 179.163 176.094 0.200 0.000 1.045 65 V CA 2.053 64.460 62.300 0.178 0.000 1.024 65 V CB -0.843 31.065 31.823 0.142 0.000 0.651 65 V HN 0.463 nan 8.190 nan 0.000 0.449 66 R N 0.105 120.704 120.500 0.166 0.000 2.091 66 R HA -0.182 4.152 4.340 -0.011 0.000 0.238 66 R C 2.436 178.732 176.300 -0.007 0.000 1.136 66 R CA 1.637 57.794 56.100 0.095 0.000 0.959 66 R CB -0.345 30.004 30.300 0.081 0.000 0.856 66 R HN 0.506 nan 8.270 nan 0.000 0.437 67 K N -0.346 119.990 120.400 -0.107 0.000 2.025 67 K HA -0.085 4.228 4.320 -0.011 0.000 0.207 67 K C 1.960 178.408 176.600 -0.253 0.000 1.049 67 K CA 1.248 57.333 56.287 -0.337 0.000 0.933 67 K CB -0.166 31.848 32.500 -0.810 0.000 0.714 67 K HN 0.043 nan 8.250 nan 0.000 0.438 68 F N 1.830 121.743 119.950 -0.061 0.000 2.234 68 F HA -0.152 4.368 4.527 -0.012 0.000 0.299 68 F C 2.128 177.934 175.800 0.009 0.000 1.087 68 F CA 1.063 59.073 58.000 0.016 0.000 1.340 68 F CB -0.645 38.419 39.000 0.107 0.000 1.031 68 F HN 0.124 nan 8.300 nan 0.000 0.500 69 N N 0.021 118.833 118.700 0.187 0.000 2.104 69 N HA -0.253 4.481 4.740 -0.011 0.000 0.190 69 N C 1.877 177.421 175.510 0.056 0.000 1.024 69 N CA 1.331 54.445 53.050 0.107 0.000 0.853 69 N CB -0.148 38.386 38.487 0.079 0.000 1.008 69 N HN 0.162 nan 8.380 nan 0.000 0.424 70 Q N 0.310 120.119 119.800 0.015 0.000 2.083 70 Q HA 0.071 4.404 4.340 -0.011 0.000 0.198 70 Q C 1.886 177.883 176.000 -0.005 0.000 0.969 70 Q CA 1.313 57.107 55.803 -0.014 0.000 0.838 70 Q CB -0.370 28.333 28.738 -0.058 0.000 0.900 70 Q HN 0.501 nan 8.270 nan 0.000 0.436 71 L N 0.042 121.263 121.223 -0.004 0.000 2.191 71 L HA -0.095 4.238 4.340 -0.011 0.000 0.212 71 L C 2.332 179.246 176.870 0.073 0.000 1.103 71 L CA 0.860 55.714 54.840 0.023 0.000 0.769 71 L CB -0.746 41.327 42.059 0.024 0.000 0.908 71 L HN 0.285 nan 8.230 nan 0.000 0.438 72 A N 0.261 123.139 122.820 0.097 0.000 1.978 72 A HA -0.228 4.085 4.320 -0.011 0.000 0.220 72 A C 2.399 180.010 177.584 0.046 0.000 1.170 72 A CA 2.196 54.280 52.037 0.078 0.000 0.636 72 A CB -0.895 18.149 19.000 0.073 0.000 0.810 72 A HN 0.534 nan 8.150 nan 0.000 0.448 73 T N -2.735 111.839 114.554 0.033 0.000 3.085 73 T HA 0.036 4.379 4.350 -0.011 0.000 0.263 73 T C 1.113 175.823 174.700 0.017 0.000 1.127 73 T CA 1.301 63.414 62.100 0.020 0.000 1.103 73 T CB -0.164 68.711 68.868 0.011 0.000 0.921 73 T HN 0.639 nan 8.240 nan 0.000 0.510 74 E N 0.860 121.071 120.200 0.019 0.000 2.498 74 E HA 0.334 4.677 4.350 -0.011 0.000 0.203 74 E C 0.564 177.176 176.600 0.019 0.000 1.013 74 E CA -0.194 56.214 56.400 0.014 0.000 0.927 74 E CB 0.424 30.128 29.700 0.006 0.000 1.012 74 E HN 0.758 nan 8.360 nan 0.000 0.482 75 I N -2.307 118.279 120.570 0.027 0.000 2.785 75 I HA 0.533 4.697 4.170 -0.011 0.000 0.302 75 I C -0.912 175.220 176.117 0.026 0.000 1.069 75 I CA -1.165 60.152 61.300 0.028 0.000 1.045 75 I CB 2.269 40.292 38.000 0.038 0.000 1.236 75 I HN -0.339 nan 8.210 nan 0.000 0.429 76 D N 2.748 123.162 120.400 0.024 0.000 2.228 76 D HA 0.215 4.848 4.640 -0.011 0.000 0.247 76 D C 0.075 176.391 176.300 0.026 0.000 0.995 76 D CA -0.066 53.948 54.000 0.024 0.000 0.903 76 D CB 1.439 42.252 40.800 0.021 0.000 1.205 76 D HN 0.805 nan 8.370 nan 0.000 0.459 77 N N 0.080 118.797 118.700 0.028 0.000 2.721 77 N HA -0.187 4.547 4.740 -0.011 0.000 0.249 77 N C -1.367 174.162 175.510 0.032 0.000 1.072 77 N CA 0.852 53.922 53.050 0.033 0.000 0.710 77 N CB -0.763 37.744 38.487 0.033 0.000 0.993 77 N HN 0.307 nan 8.380 nan 0.000 0.547 78 T N -0.810 113.758 114.554 0.023 0.000 2.893 78 T HA 0.632 4.975 4.350 -0.011 0.000 0.293 78 T C -0.148 174.540 174.700 -0.020 0.000 1.027 78 T CA -0.260 61.844 62.100 0.005 0.000 0.988 78 T CB 2.035 70.910 68.868 0.012 0.000 1.043 78 T HN 0.342 nan 8.240 nan 0.000 0.461 79 V N 0.181 120.045 119.914 -0.084 0.000 2.547 79 V HA 0.896 5.010 4.120 -0.011 0.000 0.299 79 V C -0.583 175.403 176.094 -0.179 0.000 1.040 79 V CA -0.807 61.398 62.300 -0.159 0.000 0.913 79 V CB 1.568 33.165 31.823 -0.377 0.000 0.992 79 V HN 0.635 nan 8.190 nan 0.000 0.449 80 V N 5.806 125.635 119.914 -0.142 0.000 2.350 80 V HA 0.456 4.569 4.120 -0.011 0.000 0.285 80 V C -0.135 175.866 176.094 -0.154 0.000 1.014 80 V CA -0.347 61.864 62.300 -0.148 0.000 0.831 80 V CB 1.128 32.910 31.823 -0.068 0.000 1.000 80 V HN 0.803 nan 8.190 nan 0.000 0.433 81 L N 4.368 125.468 121.223 -0.204 0.000 2.272 81 L HA 0.514 4.847 4.340 -0.011 0.000 0.289 81 L C -0.508 176.276 176.870 -0.143 0.000 1.032 81 L CA -0.243 54.487 54.840 -0.184 0.000 0.810 81 L CB 1.521 43.436 42.059 -0.240 0.000 1.205 81 L HN 0.561 nan 8.230 nan 0.000 0.422 82 C N 5.392 124.658 119.300 -0.057 0.000 2.251 82 C HA 0.601 5.054 4.460 -0.011 0.000 0.323 82 C C 0.255 175.167 174.990 -0.131 0.000 1.241 82 C CA -0.553 58.503 59.018 0.063 0.000 1.601 82 C CB -0.182 27.720 27.740 0.270 0.000 2.251 82 C HN 0.572 nan 8.230 nan 0.000 0.488 83 I N 4.095 124.430 120.570 -0.391 0.000 2.465 83 I HA 0.625 4.788 4.170 -0.011 0.000 0.291 83 I C 0.145 175.780 176.117 -0.804 0.000 1.014 83 I CA 0.374 61.352 61.300 -0.537 0.000 1.093 83 I CB 1.740 39.397 38.000 -0.572 0.000 1.267 83 I HN 0.770 nan 8.210 nan 0.000 0.431 84 S N 3.699 119.043 115.700 -0.593 0.000 2.636 84 S HA 0.631 5.095 4.470 -0.011 0.000 0.268 84 S C 0.120 174.581 174.600 -0.231 0.000 1.159 84 S CA -0.210 57.692 58.200 -0.497 0.000 0.815 84 S CB 1.517 64.356 63.200 -0.601 0.000 1.130 84 S HN 0.636 nan 8.310 nan 0.000 0.471 85 A N 0.186 122.929 122.820 -0.129 0.000 2.235 85 A HA 0.226 4.539 4.320 -0.011 0.000 0.208 85 A C 0.398 177.968 177.584 -0.024 0.000 1.172 85 A CA 0.224 52.237 52.037 -0.041 0.000 0.786 85 A CB -0.876 18.117 19.000 -0.012 0.000 0.804 85 A HN 0.756 nan 8.150 nan 0.000 0.479 86 D N 0.319 120.693 120.400 -0.044 0.000 2.449 86 D HA 0.129 4.762 4.640 -0.011 0.000 0.236 86 D C 0.325 176.560 176.300 -0.108 0.000 1.149 86 D CA 0.352 54.330 54.000 -0.037 0.000 0.878 86 D CB 0.631 41.434 40.800 0.004 0.000 1.198 86 D HN 0.228 nan 8.370 nan 0.000 0.446 87 L N 2.927 124.044 121.223 -0.177 0.000 2.483 87 L HA -0.019 4.314 4.340 -0.011 0.000 0.275 87 L C -1.061 175.546 176.870 -0.439 0.000 1.220 87 L CA -1.234 53.340 54.840 -0.443 0.000 0.833 87 L CB 0.051 41.862 42.059 -0.414 0.000 1.102 87 L HN 0.197 nan 8.230 nan 0.000 0.490 88 P HA -0.203 nan 4.420 nan 0.000 0.216 88 P C 1.304 178.384 177.300 -0.368 0.000 1.150 88 P CA 1.671 64.468 63.100 -0.505 0.000 0.843 88 P CB 0.070 31.401 31.700 -0.616 0.000 0.787 89 F N -0.221 119.684 119.950 -0.075 0.000 2.171 89 F HA -0.153 4.367 4.527 -0.011 0.000 0.300 89 F C 2.480 178.278 175.800 -0.004 0.000 1.090 89 F CA 0.840 58.816 58.000 -0.040 0.000 1.293 89 F CB -1.389 37.574 39.000 -0.062 0.000 1.013 89 F HN -0.095 nan 8.300 nan 0.000 0.486 90 A N 0.198 123.093 122.820 0.124 0.000 1.898 90 A HA -0.194 4.119 4.320 -0.011 0.000 0.216 90 A C 2.169 179.831 177.584 0.131 0.000 1.181 90 A CA 1.430 53.535 52.037 0.114 0.000 0.620 90 A CB -0.800 18.245 19.000 0.075 0.000 0.819 90 A HN 0.448 nan 8.150 nan 0.000 0.442 91 Q N 0.201 120.056 119.800 0.093 0.000 2.050 91 Q HA -0.168 4.166 4.340 -0.011 0.000 0.202 91 Q C 2.459 178.562 176.000 0.172 0.000 0.980 91 Q CA 2.102 57.992 55.803 0.147 0.000 0.840 91 Q CB -0.362 28.430 28.738 0.091 0.000 0.898 91 Q HN 0.827 nan 8.270 nan 0.000 0.424 92 S N 0.584 116.353 115.700 0.114 0.000 2.406 92 S HA -0.164 4.299 4.470 -0.011 0.000 0.228 92 S C 1.929 176.592 174.600 0.106 0.000 1.020 92 S CA 0.852 59.114 58.200 0.104 0.000 0.965 92 S CB -0.193 63.059 63.200 0.087 0.000 0.798 92 S HN 0.318 nan 8.310 nan 0.000 0.488 93 R N 0.119 120.698 120.500 0.132 0.000 2.083 93 R HA -0.134 4.200 4.340 -0.011 0.000 0.237 93 R C 2.112 178.474 176.300 0.103 0.000 1.137 93 R CA 1.784 57.951 56.100 0.112 0.000 0.951 93 R CB -0.679 29.697 30.300 0.127 0.000 0.851 93 R HN 0.473 nan 8.270 nan 0.000 0.434 94 F N 0.887 120.860 119.950 0.038 0.000 2.075 94 F HA -0.192 4.330 4.527 -0.009 0.000 0.297 94 F C 2.142 177.956 175.800 0.023 0.000 1.113 94 F CA 1.485 59.500 58.000 0.026 0.000 1.218 94 F CB -0.703 38.311 39.000 0.024 0.000 0.984 94 F HN 0.102 nan 8.300 nan 0.000 0.472 95 C N 0.646 119.888 119.300 -0.096 0.000 2.440 95 C HA -0.030 4.424 4.460 -0.011 0.000 0.278 95 C C 3.099 177.983 174.990 -0.177 0.000 1.295 95 C CA 1.152 60.069 59.018 -0.167 0.000 1.738 95 C CB -1.916 25.841 27.740 0.028 0.000 1.987 95 C HN 0.717 nan 8.230 nan 0.000 0.492 96 G N 0.388 109.132 108.800 -0.093 0.000 2.418 96 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.217 96 G HA3 -0.032 3.921 3.960 -0.011 0.000 0.217 96 G C 1.860 176.696 174.900 -0.106 0.000 1.158 96 G CA 0.947 46.004 45.100 -0.072 0.000 0.771 96 G HN 0.606 nan 8.290 nan 0.000 0.545 97 A N 0.317 123.052 122.820 -0.142 0.000 2.019 97 A HA 0.047 4.360 4.320 -0.011 0.000 0.219 97 A C 2.017 179.492 177.584 -0.181 0.000 1.164 97 A CA 1.673 53.629 52.037 -0.136 0.000 0.644 97 A CB -0.161 18.771 19.000 -0.114 0.000 0.805 97 A HN 0.449 nan 8.150 nan 0.000 0.449 98 E N -1.789 118.237 120.200 -0.289 0.000 2.526 98 E HA 0.286 4.630 4.350 -0.011 0.000 0.208 98 E C 0.723 177.217 176.600 -0.178 0.000 0.997 98 E CA 0.139 56.379 56.400 -0.266 0.000 0.961 98 E CB 0.241 29.674 29.700 -0.445 0.000 1.030 98 E HN 0.645 nan 8.360 nan 0.000 0.483 99 G N 2.326 111.038 108.800 -0.146 0.000 2.323 99 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.292 99 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.292 99 G C 0.066 174.919 174.900 -0.078 0.000 1.040 99 G CA 0.099 45.146 45.100 -0.089 0.000 0.942 99 G HN 0.208 nan 8.290 nan 0.000 0.506 100 L N 0.200 121.364 121.223 -0.098 0.000 2.328 100 L HA 0.315 4.648 4.340 -0.011 0.000 0.280 100 L C 0.767 177.632 176.870 -0.010 0.000 1.111 100 L CA -0.698 54.112 54.840 -0.049 0.000 0.909 100 L CB 0.477 42.504 42.059 -0.054 0.000 1.277 100 L HN 0.087 nan 8.230 nan 0.000 0.433 101 N N 0.859 119.559 118.700 -0.000 0.000 2.236 101 N HA 0.028 4.761 4.740 -0.011 0.000 0.196 101 N C 0.863 176.388 175.510 0.025 0.000 1.114 101 N CA 0.148 53.205 53.050 0.012 0.000 0.859 101 N CB 0.437 38.927 38.487 0.005 0.000 0.982 101 N HN 0.505 nan 8.380 nan 0.000 0.493 102 N N 0.526 119.245 118.700 0.031 0.000 2.368 102 N HA -0.019 4.714 4.740 -0.011 0.000 0.178 102 N C 0.989 176.524 175.510 0.041 0.000 1.021 102 N CA 0.246 53.318 53.050 0.036 0.000 0.875 102 N CB 0.124 38.633 38.487 0.037 0.000 1.020 102 N HN 0.093 nan 8.380 nan 0.000 0.433 103 V N 0.328 120.274 119.914 0.054 0.000 2.924 103 V HA 0.309 4.422 4.120 -0.011 0.000 0.305 103 V C 0.394 176.515 176.094 0.045 0.000 1.073 103 V CA -0.559 61.773 62.300 0.052 0.000 1.098 103 V CB 0.613 32.492 31.823 0.093 0.000 1.000 103 V HN -0.029 nan 8.190 nan 0.000 0.484 104 I N 3.841 124.424 120.570 0.022 0.000 2.330 104 I HA 0.342 4.505 4.170 -0.011 0.000 0.289 104 I C 0.546 176.677 176.117 0.022 0.000 1.001 104 I CA -0.301 61.019 61.300 0.034 0.000 1.193 104 I CB 1.764 39.789 38.000 0.042 0.000 1.345 104 I HN 0.923 nan 8.210 nan 0.000 0.461 105 T N 5.667 120.245 114.554 0.040 0.000 2.817 105 T HA 0.690 5.033 4.350 -0.011 0.000 0.293 105 T C -0.428 174.259 174.700 -0.022 0.000 0.964 105 T CA -0.581 61.534 62.100 0.025 0.000 1.085 105 T CB 0.997 69.903 68.868 0.063 0.000 0.921 105 T HN 0.345 nan 8.240 nan 0.000 0.502 106 L N 2.226 123.395 121.223 -0.091 0.000 2.431 106 L HA 0.604 4.937 4.340 -0.011 0.000 0.266 106 L C -0.007 176.742 176.870 -0.201 0.000 0.978 106 L CA -0.977 53.780 54.840 -0.138 0.000 0.822 106 L CB 2.445 44.391 42.059 -0.189 0.000 1.310 106 L HN 0.756 nan 8.230 nan 0.000 0.409 107 S N -0.310 115.310 115.700 -0.134 0.000 2.509 107 S HA 0.391 4.855 4.470 -0.011 0.000 0.297 107 S C 0.707 175.255 174.600 -0.086 0.000 1.118 107 S CA -0.185 57.965 58.200 -0.083 0.000 1.074 107 S CB 1.430 64.657 63.200 0.045 0.000 1.038 107 S HN 0.749 nan 8.310 nan 0.000 0.498 108 T N 2.241 116.734 114.554 -0.102 0.000 3.188 108 T HA 0.090 4.433 4.350 -0.011 0.000 0.250 108 T C 1.371 176.064 174.700 -0.011 0.000 1.077 108 T CA 0.089 62.132 62.100 -0.096 0.000 0.967 108 T CB -0.862 67.962 68.868 -0.073 0.000 1.006 108 T HN 0.717 nan 8.240 nan 0.000 0.552 109 F N 1.731 121.622 119.950 -0.099 0.000 2.269 109 F HA 0.201 4.720 4.527 -0.014 0.000 0.301 109 F C 1.949 177.725 175.800 -0.040 0.000 1.082 109 F CA 0.424 58.386 58.000 -0.064 0.000 1.360 109 F CB -0.293 38.664 39.000 -0.072 0.000 1.041 109 F HN 0.045 nan 8.300 nan 0.000 0.512 110 R N 0.188 120.220 120.500 -0.780 0.000 2.432 110 R HA 0.210 4.543 4.340 -0.011 0.000 0.260 110 R C -0.535 175.599 176.300 -0.276 0.000 0.935 110 R CA 0.127 55.857 56.100 -0.616 0.000 1.080 110 R CB -0.203 29.646 30.300 -0.752 0.000 1.155 110 R HN 0.352 nan 8.270 nan 0.000 0.531 111 N N -0.330 118.265 118.700 -0.175 0.000 2.664 111 N HA 0.140 4.873 4.740 -0.011 0.000 0.287 111 N C 0.076 175.594 175.510 0.013 0.000 1.869 111 N CA -0.116 52.896 53.050 -0.064 0.000 0.832 111 N CB 1.595 40.045 38.487 -0.062 0.000 1.293 111 N HN 0.015 nan 8.380 nan 0.000 0.498 112 A N 0.853 123.676 122.820 0.006 0.000 2.070 112 A HA -0.197 4.117 4.320 -0.011 0.000 0.220 112 A C 2.145 179.765 177.584 0.059 0.000 1.159 112 A CA 1.235 53.292 52.037 0.033 0.000 0.656 112 A CB -0.183 18.826 19.000 0.015 0.000 0.800 112 A HN 0.538 nan 8.150 nan 0.000 0.453 113 E N -0.289 119.948 120.200 0.061 0.000 2.204 113 E HA -0.242 4.102 4.350 -0.011 0.000 0.195 113 E C 1.722 178.391 176.600 0.115 0.000 0.990 113 E CA 1.348 57.790 56.400 0.069 0.000 0.821 113 E CB -0.898 28.839 29.700 0.061 0.000 0.750 113 E HN 0.622 nan 8.360 nan 0.000 0.477 114 F N 1.965 121.926 119.950 0.018 0.000 2.126 114 F HA -0.137 4.384 4.527 -0.011 0.000 0.299 114 F C 2.149 177.970 175.800 0.034 0.000 1.096 114 F CA 1.428 59.441 58.000 0.021 0.000 1.255 114 F CB -0.158 38.761 39.000 -0.135 0.000 0.997 114 F HN -0.069 nan 8.300 nan 0.000 0.479 115 L N -0.177 121.060 121.223 0.025 0.000 2.093 115 L HA -0.200 4.134 4.340 -0.011 0.000 0.208 115 L C 2.630 179.430 176.870 -0.117 0.000 1.085 115 L CA 0.872 55.668 54.840 -0.073 0.000 0.755 115 L CB -0.808 41.270 42.059 0.032 0.000 0.904 115 L HN 0.210 nan 8.230 nan 0.000 0.435 116 Q N 0.014 119.777 119.800 -0.063 0.000 2.016 116 Q HA -0.138 4.195 4.340 -0.011 0.000 0.200 116 Q C 2.478 178.427 176.000 -0.085 0.000 0.978 116 Q CA 1.772 57.541 55.803 -0.057 0.000 0.833 116 Q CB -0.519 28.204 28.738 -0.026 0.000 0.895 116 Q HN 0.492 nan 8.270 nan 0.000 0.427 117 A N 0.070 122.847 122.820 -0.071 0.000 1.908 117 A HA -0.187 4.126 4.320 -0.011 0.000 0.218 117 A C 1.627 179.083 177.584 -0.213 0.000 1.181 117 A CA 1.352 53.340 52.037 -0.082 0.000 0.627 117 A CB -0.897 18.128 19.000 0.042 0.000 0.818 117 A HN 0.412 nan 8.150 nan 0.000 0.445 118 Y N -0.345 119.699 120.300 -0.426 0.000 2.471 118 Y HA 0.318 4.858 4.550 -0.016 0.000 0.286 118 Y C 1.680 177.410 175.900 -0.283 0.000 1.188 118 Y CA 0.256 58.093 58.100 -0.438 0.000 1.286 118 Y CB -0.133 37.815 38.460 -0.854 0.000 1.072 118 Y HN 0.462 nan 8.280 nan 0.000 0.517 119 G N 0.983 109.697 108.800 -0.143 0.000 2.323 119 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.292 119 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.292 119 G C 0.514 175.368 174.900 -0.077 0.000 1.040 119 G CA 0.781 45.819 45.100 -0.104 0.000 0.942 119 G HN 0.639 nan 8.290 nan 0.000 0.506 120 V N -4.179 115.687 119.914 -0.079 0.000 3.330 120 V HA 0.790 4.903 4.120 -0.011 0.000 0.309 120 V C 1.094 177.167 176.094 -0.035 0.000 1.481 120 V CA 0.607 62.878 62.300 -0.048 0.000 1.068 120 V CB 0.253 32.055 31.823 -0.034 0.000 0.935 120 V HN 1.597 nan 8.190 nan 0.000 0.453 121 A N 1.582 124.377 122.820 -0.041 0.000 2.396 121 A HA 0.646 4.959 4.320 -0.011 0.000 0.279 121 A C 0.138 177.707 177.584 -0.024 0.000 1.165 121 A CA -0.246 51.776 52.037 -0.025 0.000 0.824 121 A CB -0.405 18.580 19.000 -0.025 0.000 1.100 121 A HN 0.549 nan 8.150 nan 0.000 0.516 122 I N 2.540 123.099 120.570 -0.018 0.000 2.598 122 I HA 0.058 4.221 4.170 -0.011 0.000 0.284 122 I C 1.417 177.522 176.117 -0.021 0.000 1.140 122 I CA 0.238 61.525 61.300 -0.021 0.000 1.420 122 I CB 1.239 39.227 38.000 -0.020 0.000 1.387 122 I HN 0.772 nan 8.210 nan 0.000 0.553 123 A N 4.304 127.110 122.820 -0.023 0.000 2.063 123 A HA 0.102 4.415 4.320 -0.011 0.000 0.211 123 A C 0.473 178.047 177.584 -0.018 0.000 1.177 123 A CA 0.690 52.715 52.037 -0.020 0.000 0.759 123 A CB 0.082 19.068 19.000 -0.023 0.000 0.857 123 A HN 0.707 nan 8.150 nan 0.000 0.468 124 D N -3.462 116.926 120.400 -0.020 0.000 2.602 124 D HA 0.502 5.135 4.640 -0.011 0.000 0.236 124 D C 0.051 176.339 176.300 -0.019 0.000 1.209 124 D CA 0.969 54.959 54.000 -0.017 0.000 0.831 124 D CB 1.644 42.435 40.800 -0.015 0.000 1.478 124 D HN 0.862 nan 8.370 nan 0.000 0.438 125 G N 1.838 110.628 108.800 -0.017 0.000 2.728 125 G HA2 -0.163 3.790 3.960 -0.011 0.000 0.294 125 G HA3 -0.163 3.790 3.960 -0.011 0.000 0.294 125 G C -1.909 172.974 174.900 -0.028 0.000 1.342 125 G CA -0.255 44.833 45.100 -0.020 0.000 0.866 125 G HN 0.478 nan 8.290 nan 0.000 0.534 126 P HA 0.028 nan 4.420 nan 0.000 0.218 126 P C 1.936 179.202 177.300 -0.057 0.000 1.148 126 P CA 1.117 64.188 63.100 -0.048 0.000 0.822 126 P CB -0.005 31.655 31.700 -0.067 0.000 0.784 127 L N -1.323 119.859 121.223 -0.067 0.000 2.599 127 L HA 0.050 4.383 4.340 -0.011 0.000 0.230 127 L C 1.261 178.109 176.870 -0.037 0.000 1.141 127 L CA -0.109 54.693 54.840 -0.063 0.000 0.877 127 L CB -0.644 41.368 42.059 -0.078 0.000 1.009 127 L HN -0.027 nan 8.230 nan 0.000 0.447 128 K N 1.089 121.471 120.400 -0.030 0.000 2.530 128 K HA 0.020 4.333 4.320 -0.011 0.000 0.280 128 K C 1.167 177.759 176.600 -0.013 0.000 1.004 128 K CA 1.073 57.349 56.287 -0.019 0.000 1.071 128 K CB 0.213 32.703 32.500 -0.016 0.000 0.876 128 K HN 0.266 nan 8.250 nan 0.000 0.487 129 G N 3.031 111.826 108.800 -0.009 0.000 2.234 129 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.235 129 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.235 129 G C -0.001 174.898 174.900 -0.001 0.000 0.997 129 G CA 0.100 45.199 45.100 -0.001 0.000 0.623 129 G HN 0.502 nan 8.290 nan 0.000 0.514 130 L N 1.179 122.398 121.223 -0.008 0.000 2.399 130 L HA 0.764 5.097 4.340 -0.011 0.000 0.265 130 L C 1.111 177.976 176.870 -0.008 0.000 1.089 130 L CA -0.567 54.268 54.840 -0.009 0.000 0.802 130 L CB 1.473 43.526 42.059 -0.010 0.000 1.180 130 L HN 0.300 nan 8.230 nan 0.000 0.454 131 A N 1.554 124.365 122.820 -0.015 0.000 2.440 131 A HA 0.571 4.884 4.320 -0.011 0.000 0.251 131 A C 0.393 177.981 177.584 0.006 0.000 1.089 131 A CA -0.183 51.847 52.037 -0.011 0.000 0.779 131 A CB 0.330 19.308 19.000 -0.037 0.000 1.022 131 A HN 0.805 nan 8.150 nan 0.000 0.492 132 A N 2.277 125.103 122.820 0.010 0.000 2.429 132 A HA 0.407 4.720 4.320 -0.011 0.000 0.242 132 A C 0.873 178.490 177.584 0.056 0.000 1.088 132 A CA -0.199 51.856 52.037 0.029 0.000 0.784 132 A CB 0.041 19.050 19.000 0.014 0.000 1.038 132 A HN 0.924 nan 8.150 nan 0.000 0.501 133 R N 0.189 120.741 120.500 0.086 0.000 2.370 133 R HA 0.451 4.784 4.340 -0.011 0.000 0.309 133 R C -0.297 176.059 176.300 0.093 0.000 1.059 133 R CA 0.763 56.936 56.100 0.121 0.000 0.981 133 R CB 0.086 30.463 30.300 0.129 0.000 0.972 133 R HN 0.952 nan 8.270 nan 0.000 0.437 134 A N 3.396 126.281 122.820 0.107 0.000 2.604 134 A HA 0.533 4.846 4.320 -0.011 0.000 0.295 134 A C -1.602 176.052 177.584 0.117 0.000 1.067 134 A CA -0.675 51.413 52.037 0.084 0.000 0.683 134 A CB 1.947 20.975 19.000 0.047 0.000 1.281 134 A HN 0.443 nan 8.150 nan 0.000 0.407 135 V N 1.058 121.048 119.914 0.128 0.000 2.540 135 V HA 0.650 4.763 4.120 -0.011 0.000 0.302 135 V C -0.682 175.504 176.094 0.154 0.000 1.035 135 V CA -0.537 61.870 62.300 0.177 0.000 0.873 135 V CB 1.687 33.706 31.823 0.326 0.000 0.992 135 V HN 0.784 nan 8.190 nan 0.000 0.428 136 V N 5.107 125.112 119.914 0.152 0.000 2.531 136 V HA 0.566 4.679 4.120 -0.011 0.000 0.301 136 V C -0.456 175.756 176.094 0.197 0.000 1.034 136 V CA -0.619 61.783 62.300 0.170 0.000 0.865 136 V CB 2.123 34.072 31.823 0.211 0.000 0.995 136 V HN 0.603 nan 8.190 nan 0.000 0.424 137 V N 6.082 126.145 119.914 0.248 0.000 2.459 137 V HA 0.593 4.706 4.120 -0.011 0.000 0.295 137 V C -0.304 175.891 176.094 0.168 0.000 1.029 137 V CA -0.455 61.964 62.300 0.198 0.000 0.874 137 V CB 1.857 33.814 31.823 0.224 0.000 0.985 137 V HN 0.695 nan 8.190 nan 0.000 0.438 138 I N 3.827 124.476 120.570 0.133 0.000 2.569 138 I HA 0.462 4.625 4.170 -0.011 0.000 0.296 138 I C -0.418 175.756 176.117 0.095 0.000 1.028 138 I CA -0.670 60.706 61.300 0.126 0.000 1.082 138 I CB 2.231 40.325 38.000 0.158 0.000 1.264 138 I HN 0.769 nan 8.210 nan 0.000 0.429 139 D N 3.283 123.733 120.400 0.083 0.000 2.506 139 D HA 0.125 4.758 4.640 -0.011 0.000 0.272 139 D C 0.575 176.912 176.300 0.062 0.000 1.214 139 D CA -0.383 53.656 54.000 0.066 0.000 1.067 139 D CB 0.587 41.422 40.800 0.058 0.000 1.117 139 D HN 0.444 nan 8.370 nan 0.000 0.578 140 E N -1.260 118.972 120.200 0.052 0.000 2.333 140 E HA -0.090 4.253 4.350 -0.011 0.000 0.198 140 E C 0.380 177.008 176.600 0.046 0.000 1.007 140 E CA 0.987 57.417 56.400 0.050 0.000 0.845 140 E CB -0.412 29.313 29.700 0.041 0.000 0.766 140 E HN 0.465 nan 8.360 nan 0.000 0.507 141 N N 0.374 119.100 118.700 0.043 0.000 2.234 141 N HA 0.036 4.769 4.740 -0.011 0.000 0.227 141 N C -0.862 174.671 175.510 0.038 0.000 1.151 141 N CA -0.090 52.981 53.050 0.035 0.000 0.865 141 N CB 0.783 39.287 38.487 0.029 0.000 1.066 141 N HN -0.114 nan 8.380 nan 0.000 0.515 142 D N 0.796 121.227 120.400 0.052 0.000 2.772 142 D HA -0.166 4.467 4.640 -0.011 0.000 0.233 142 D C -0.894 175.440 176.300 0.057 0.000 1.143 142 D CA 0.930 54.967 54.000 0.062 0.000 0.700 142 D CB -1.165 39.666 40.800 0.050 0.000 1.076 142 D HN 0.382 nan 8.370 nan 0.000 0.430 143 N N -0.131 118.601 118.700 0.054 0.000 2.421 143 N HA 0.278 5.011 4.740 -0.011 0.000 0.285 143 N C 0.173 175.720 175.510 0.062 0.000 1.027 143 N CA -0.433 52.644 53.050 0.046 0.000 0.918 143 N CB 1.708 40.217 38.487 0.036 0.000 1.152 143 N HN -0.148 nan 8.380 nan 0.000 0.485 144 V N 3.556 123.501 119.914 0.052 0.000 2.529 144 V HA 0.028 4.141 4.120 -0.011 0.000 0.292 144 V C 1.701 177.838 176.094 0.071 0.000 1.028 144 V CA 0.243 62.582 62.300 0.065 0.000 1.074 144 V CB -0.111 31.727 31.823 0.025 0.000 0.958 144 V HN 0.634 nan 8.190 nan 0.000 0.481 145 I N 1.655 122.292 120.570 0.112 0.000 4.227 145 I HA 0.546 4.709 4.170 -0.011 0.000 0.334 145 I C 0.062 176.313 176.117 0.223 0.000 1.341 145 I CA 0.207 61.586 61.300 0.131 0.000 1.123 145 I CB 0.482 38.552 38.000 0.117 0.000 1.097 145 I HN 0.464 nan 8.210 nan 0.000 0.399 146 F N 1.844 121.819 119.950 0.042 0.000 2.688 146 F HA 0.645 5.167 4.527 -0.009 0.000 0.308 146 F C -1.356 174.472 175.800 0.046 0.000 1.117 146 F CA -0.367 57.659 58.000 0.043 0.000 0.976 146 F CB 1.750 40.782 39.000 0.053 0.000 1.291 146 F HN 0.072 nan 8.300 nan 0.000 0.439 147 S N 4.444 119.623 115.700 -0.868 0.000 2.556 147 S HA 0.603 5.066 4.470 -0.011 0.000 0.271 147 S C -1.788 172.211 174.600 -1.002 0.000 1.135 147 S CA -0.799 56.975 58.200 -0.710 0.000 0.858 147 S CB 2.155 65.182 63.200 -0.287 0.000 1.114 147 S HN 0.929 nan 8.310 nan 0.000 0.468 148 Q N 1.307 120.805 119.800 -0.503 0.000 2.263 148 Q HA 0.530 4.863 4.340 -0.011 0.000 0.266 148 Q C -2.188 173.768 176.000 -0.073 0.000 1.002 148 Q CA -0.836 54.828 55.803 -0.232 0.000 0.790 148 Q CB 1.750 30.480 28.738 -0.014 0.000 1.272 148 Q HN 0.785 nan 8.270 nan 0.000 0.435 149 L N 5.118 126.305 121.223 -0.060 0.000 2.255 149 L HA 0.385 4.719 4.340 -0.011 0.000 0.289 149 L C -1.190 175.686 176.870 0.010 0.000 1.046 149 L CA -0.291 54.538 54.840 -0.017 0.000 0.816 149 L CB 1.346 43.387 42.059 -0.031 0.000 1.197 149 L HN 0.446 nan 8.230 nan 0.000 0.427 150 V N 5.492 125.427 119.914 0.034 0.000 2.479 150 V HA 0.002 4.115 4.120 -0.011 0.000 0.281 150 V C 1.182 177.314 176.094 0.062 0.000 1.031 150 V CA 0.236 62.564 62.300 0.046 0.000 1.038 150 V CB 0.850 32.705 31.823 0.053 0.000 0.981 150 V HN 0.892 nan 8.190 nan 0.000 0.478 151 D N 3.474 123.917 120.400 0.072 0.000 2.117 151 D HA -0.124 4.509 4.640 -0.011 0.000 0.198 151 D C 0.979 177.389 176.300 0.184 0.000 0.982 151 D CA 1.054 55.131 54.000 0.128 0.000 0.828 151 D CB 0.347 41.215 40.800 0.114 0.000 0.967 151 D HN 0.652 nan 8.370 nan 0.000 0.464 152 E N -0.136 120.132 120.200 0.114 0.000 2.092 152 E HA 0.185 4.529 4.350 -0.011 0.000 0.271 152 E C 0.445 177.104 176.600 0.097 0.000 0.919 152 E CA -0.288 56.175 56.400 0.106 0.000 0.760 152 E CB 0.589 30.312 29.700 0.038 0.000 1.106 152 E HN 0.269 nan 8.360 nan 0.000 0.408 153 I N 3.221 123.874 120.570 0.138 0.000 2.756 153 I HA -0.163 4.000 4.170 -0.011 0.000 0.262 153 I C 1.246 177.454 176.117 0.150 0.000 1.225 153 I CA 1.614 63.004 61.300 0.150 0.000 1.472 153 I CB 0.240 38.353 38.000 0.187 0.000 1.094 153 I HN 0.665 nan 8.210 nan 0.000 0.454 154 T N -2.803 111.829 114.554 0.129 0.000 3.188 154 T HA 0.099 4.442 4.350 -0.011 0.000 0.250 154 T C 0.653 175.380 174.700 0.045 0.000 1.077 154 T CA 0.123 62.281 62.100 0.096 0.000 0.967 154 T CB -0.799 68.092 68.868 0.039 0.000 1.006 154 T HN 0.357 nan 8.240 nan 0.000 0.552 155 T N -1.038 113.541 114.554 0.041 0.000 2.918 155 T HA 0.555 4.898 4.350 -0.011 0.000 0.286 155 T C -0.413 174.298 174.700 0.019 0.000 1.026 155 T CA -0.951 61.163 62.100 0.023 0.000 1.031 155 T CB 1.985 70.859 68.868 0.010 0.000 1.046 155 T HN 0.281 nan 8.240 nan 0.000 0.479 156 E N 2.478 122.681 120.200 0.005 0.000 2.392 156 E HA 0.279 4.623 4.350 -0.011 0.000 0.259 156 E C -1.955 174.554 176.600 -0.151 0.000 1.108 156 E CA -1.632 54.746 56.400 -0.036 0.000 0.916 156 E CB 0.366 30.093 29.700 0.046 0.000 0.989 156 E HN 0.545 nan 8.360 nan 0.000 0.432 157 P HA -0.025 nan 4.420 nan 0.000 0.274 157 P C -0.611 176.383 177.300 -0.511 0.000 1.246 157 P CA -0.214 62.725 63.100 -0.268 0.000 0.795 157 P CB 0.521 32.142 31.700 -0.131 0.000 1.006 158 D N 0.406 120.678 120.400 -0.214 0.000 2.470 158 D HA 0.030 4.663 4.640 -0.011 0.000 0.226 158 D C 0.774 176.976 176.300 -0.162 0.000 1.196 158 D CA -0.217 53.693 54.000 -0.150 0.000 0.979 158 D CB -0.581 40.232 40.800 0.022 0.000 1.059 158 D HN 0.193 nan 8.370 nan 0.000 0.515 159 Y N 1.466 121.731 120.300 -0.059 0.000 2.165 159 Y HA -0.176 4.367 4.550 -0.010 0.000 0.286 159 Y C 2.290 178.124 175.900 -0.110 0.000 1.155 159 Y CA 0.788 58.797 58.100 -0.152 0.000 1.164 159 Y CB 0.024 38.292 38.460 -0.320 0.000 0.978 159 Y HN 0.337 nan 8.280 nan 0.000 0.513 160 E N 0.203 120.436 120.200 0.055 0.000 2.077 160 E HA -0.203 4.140 4.350 -0.011 0.000 0.193 160 E C 2.444 178.990 176.600 -0.090 0.000 0.989 160 E CA 1.154 57.551 56.400 -0.004 0.000 0.800 160 E CB -0.461 29.240 29.700 0.002 0.000 0.746 160 E HN 0.487 nan 8.360 nan 0.000 0.452 161 A N 1.248 123.980 122.820 -0.146 0.000 1.930 161 A HA -0.022 4.291 4.320 -0.011 0.000 0.217 161 A C 2.383 179.473 177.584 -0.824 0.000 1.175 161 A CA 1.756 53.599 52.037 -0.323 0.000 0.627 161 A CB -0.406 18.510 19.000 -0.140 0.000 0.815 161 A HN 0.258 nan 8.150 nan 0.000 0.443 162 A N -0.377 121.990 122.820 -0.755 0.000 1.898 162 A HA 0.020 4.333 4.320 -0.011 0.000 0.216 162 A C 2.051 179.471 177.584 -0.274 0.000 1.181 162 A CA 1.387 53.020 52.037 -0.674 0.000 0.620 162 A CB -0.423 18.567 19.000 -0.016 0.000 0.819 162 A HN 0.420 nan 8.150 nan 0.000 0.442 163 L N -1.044 120.109 121.223 -0.118 0.000 2.313 163 L HA -0.058 4.275 4.340 -0.011 0.000 0.214 163 L C 2.932 179.764 176.870 -0.064 0.000 1.119 163 L CA 1.089 55.910 54.840 -0.032 0.000 0.809 163 L CB -0.853 41.219 42.059 0.021 0.000 0.933 163 L HN 0.480 nan 8.230 nan 0.000 0.449 164 A N 0.509 123.260 122.820 -0.116 0.000 1.969 164 A HA -0.141 4.172 4.320 -0.011 0.000 0.218 164 A C 2.197 179.749 177.584 -0.053 0.000 1.169 164 A CA 1.636 53.628 52.037 -0.074 0.000 0.635 164 A CB -0.642 18.312 19.000 -0.076 0.000 0.810 164 A HN 0.325 nan 8.150 nan 0.000 0.445 165 V N -2.399 117.469 119.914 -0.077 0.000 2.970 165 V HA -0.026 4.087 4.120 -0.011 0.000 0.260 165 V C 1.844 177.945 176.094 0.011 0.000 1.100 165 V CA 1.555 63.849 62.300 -0.009 0.000 1.122 165 V CB -0.821 31.024 31.823 0.036 0.000 0.721 165 V HN 0.438 nan 8.190 nan 0.000 0.483 166 L N -0.638 120.586 121.223 0.001 0.000 2.558 166 L HA 0.215 4.548 4.340 -0.011 0.000 0.225 166 L C 1.387 178.265 176.870 0.013 0.000 1.128 166 L CA 0.395 55.244 54.840 0.016 0.000 0.868 166 L CB -0.304 41.768 42.059 0.021 0.000 1.006 166 L HN 0.262 nan 8.230 nan 0.000 0.454 167 K N 0.488 120.891 120.400 0.006 0.000 2.102 167 K HA 0.474 4.787 4.320 -0.011 0.000 0.244 167 K C 0.520 177.126 176.600 0.011 0.000 1.021 167 K CA -0.410 55.882 56.287 0.007 0.000 0.913 167 K CB 0.877 33.377 32.500 0.001 0.000 1.062 167 K HN -0.009 nan 8.250 nan 0.000 0.485 168 A N 0.000 122.826 122.820 0.010 0.000 2.254 168 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 168 A CA 0.000 52.044 52.037 0.012 0.000 0.836 168 A CB 0.000 19.006 19.000 0.010 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486