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 2hct_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VGVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.229 176.300 -0.118 0.000 0.893 45 R CA 0.000 55.975 56.100 -0.208 0.000 0.921 45 R CB 0.000 30.029 30.300 -0.451 0.000 0.687 46 W N 2.058 123.354 121.300 -0.005 0.000 3.047 46 W HA 0.381 5.031 4.660 -0.015 0.000 0.250 46 W C -0.079 176.434 176.519 -0.010 0.000 1.314 46 W CA -0.440 56.902 57.345 -0.005 0.000 1.540 46 W CB 0.272 29.729 29.460 -0.005 0.000 1.127 46 W HN -0.024 nan 8.180 nan 0.000 0.679 47 R N 2.072 122.321 120.500 -0.418 0.000 2.474 47 R HA 0.358 4.690 4.340 -0.013 0.000 0.295 47 R C -0.359 175.836 176.300 -0.174 0.000 0.980 47 R CA -0.545 55.398 56.100 -0.261 0.000 0.934 47 R CB 1.513 31.564 30.300 -0.415 0.000 1.101 47 R HN 0.148 nan 8.270 nan 0.000 0.469 48 Q N 0.038 119.773 119.800 -0.108 0.000 2.345 48 Q HA 0.255 4.587 4.340 -0.013 0.000 0.268 48 Q C 0.399 176.277 176.000 -0.203 0.000 1.054 48 Q CA -0.549 55.186 55.803 -0.113 0.000 0.835 48 Q CB 2.355 31.076 28.738 -0.028 0.000 1.339 48 Q HN 0.548 nan 8.270 nan 0.000 0.447 49 T N 0.213 114.561 114.554 -0.344 0.000 2.857 49 T HA -0.040 4.302 4.350 -0.013 0.000 0.266 49 T C -0.119 174.094 174.700 -0.812 0.000 1.048 49 T CA 1.192 62.845 62.100 -0.745 0.000 1.139 49 T CB 0.057 68.262 68.868 -1.106 0.000 0.874 49 T HN 0.448 nan 8.240 nan 0.000 0.455 50 W N -0.350 120.946 121.300 -0.007 0.000 2.820 50 W HA 0.518 5.166 4.660 -0.020 0.000 0.350 50 W C 1.057 177.578 176.519 0.004 0.000 1.116 50 W CA -0.997 56.346 57.345 -0.004 0.000 1.146 50 W CB 1.332 30.783 29.460 -0.016 0.000 1.433 50 W HN -0.297 nan 8.180 nan 0.000 0.561 51 S N 0.328 116.204 115.700 0.293 0.000 2.478 51 S HA 0.103 4.565 4.470 -0.013 0.000 0.222 51 S C 0.756 175.436 174.600 0.132 0.000 1.008 51 S CA 0.353 58.650 58.200 0.162 0.000 0.928 51 S CB -0.161 63.117 63.200 0.131 0.000 0.781 51 S HN 0.559 nan 8.310 nan 0.000 0.518 52 G N 2.175 111.058 108.800 0.140 0.000 2.504 52 G HA2 0.503 4.455 3.960 -0.013 0.000 0.288 52 G HA3 0.503 4.455 3.960 -0.013 0.000 0.288 52 G C -3.056 171.889 174.900 0.074 0.000 1.182 52 G CA -1.572 43.576 45.100 0.080 0.000 0.894 52 G HN 0.050 nan 8.290 nan 0.000 0.521 53 P HA 0.169 nan 4.420 nan 0.000 0.267 53 P C 0.767 178.087 177.300 0.033 0.000 1.200 53 P CA 0.147 63.275 63.100 0.047 0.000 0.772 53 P CB 0.772 32.494 31.700 0.036 0.000 0.855 54 G N 1.217 110.052 108.800 0.057 0.000 2.588 54 G HA2 0.207 4.159 3.960 -0.013 0.000 0.278 54 G HA3 0.207 4.159 3.960 -0.013 0.000 0.278 54 G C -0.497 174.403 174.900 0.000 0.000 1.307 54 G CA -0.354 44.773 45.100 0.045 0.000 1.016 54 G HN 0.397 nan 8.290 nan 0.000 0.503 55 T N 1.158 115.675 114.554 -0.062 0.000 2.908 55 T HA 0.218 4.560 4.350 -0.013 0.000 0.301 55 T C 0.818 175.590 174.700 0.119 0.000 1.019 55 T CA 0.296 62.319 62.100 -0.128 0.000 1.152 55 T CB 0.198 68.829 68.868 -0.395 0.000 0.966 55 T HN 0.499 nan 8.240 nan 0.000 0.540 56 T N 4.636 119.265 114.554 0.125 0.000 2.933 56 T HA 0.054 4.396 4.350 -0.013 0.000 0.306 56 T C 0.856 175.763 174.700 0.345 0.000 1.045 56 T CA -0.213 62.026 62.100 0.231 0.000 1.143 56 T CB 0.100 69.130 68.868 0.271 0.000 1.003 56 T HN 0.619 nan 8.240 nan 0.000 0.540 57 K N 2.769 123.315 120.400 0.243 0.000 2.436 57 K HA 0.124 4.436 4.320 -0.013 0.000 0.275 57 K C 0.180 176.879 176.600 0.165 0.000 0.999 57 K CA -0.379 56.007 56.287 0.165 0.000 0.980 57 K CB 0.392 32.917 32.500 0.040 0.000 0.919 57 K HN 0.637 nan 8.250 nan 0.000 0.484 58 R N 0.619 121.188 120.500 0.115 0.000 3.651 58 R HA -0.222 4.110 4.340 -0.013 0.000 0.292 58 R C 0.527 176.884 176.300 0.095 0.000 1.161 58 R CA 0.651 56.788 56.100 0.062 0.000 0.787 58 R CB -2.318 27.975 30.300 -0.012 0.000 1.249 58 R HN 0.785 nan 8.270 nan 0.000 0.476 59 F N 1.842 121.852 119.950 0.101 0.000 2.065 59 F HA -0.119 4.401 4.527 -0.012 0.000 0.298 59 F C -0.679 174.963 175.800 -0.264 0.000 1.112 59 F CA 1.860 59.859 58.000 -0.002 0.000 1.212 59 F CB -0.739 38.328 39.000 0.111 0.000 0.975 59 F HN 0.010 nan 8.300 nan 0.000 0.476 60 P HA -0.175 nan 4.420 nan 0.000 0.214 60 P C 1.286 178.024 177.300 -0.936 0.000 1.163 60 P CA 2.287 64.682 63.100 -1.175 0.000 0.883 60 P CB -0.081 31.234 31.700 -0.643 0.000 0.788 61 E N -1.102 118.806 120.200 -0.486 0.000 2.110 61 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 61 E C 1.953 178.366 176.600 -0.311 0.000 0.988 61 E CA 1.620 57.814 56.400 -0.344 0.000 0.804 61 E CB -1.249 28.335 29.700 -0.192 0.000 0.745 61 E HN 0.238 nan 8.360 nan 0.000 0.458 62 T N 0.165 114.536 114.554 -0.306 0.000 2.737 62 T HA -0.112 4.230 4.350 -0.013 0.000 0.265 62 T C 2.033 176.555 174.700 -0.297 0.000 1.038 62 T CA 1.167 63.128 62.100 -0.231 0.000 1.144 62 T CB -0.288 68.494 68.868 -0.143 0.000 0.866 62 T HN -0.023 nan 8.240 nan 0.000 0.434 63 V N 1.419 121.009 119.914 -0.541 0.000 2.295 63 V HA -0.101 4.011 4.120 -0.013 0.000 0.246 63 V C 2.410 178.354 176.094 -0.251 0.000 1.049 63 V CA 1.278 63.300 62.300 -0.464 0.000 1.024 63 V CB -0.630 30.746 31.823 -0.745 0.000 0.648 63 V HN 0.300 nan 8.190 nan 0.000 0.447 64 L N 0.753 121.764 121.223 -0.353 0.000 2.046 64 L HA -0.087 4.245 4.340 -0.013 0.000 0.208 64 L C 2.458 179.270 176.870 -0.097 0.000 1.077 64 L CA 2.341 57.062 54.840 -0.199 0.000 0.747 64 L CB -0.911 40.973 42.059 -0.291 0.000 0.896 64 L HN 0.240 nan 8.230 nan 0.000 0.432 65 A N -0.723 122.031 122.820 -0.109 0.000 1.972 65 A HA -0.206 4.106 4.320 -0.013 0.000 0.219 65 A C 2.415 180.028 177.584 0.049 0.000 1.169 65 A CA 1.695 53.712 52.037 -0.033 0.000 0.635 65 A CB -0.502 18.471 19.000 -0.045 0.000 0.810 65 A HN 0.496 nan 8.150 nan 0.000 0.446 66 R N -1.483 119.059 120.500 0.071 0.000 2.090 66 R HA -0.090 4.242 4.340 -0.013 0.000 0.228 66 R C 2.348 178.820 176.300 0.288 0.000 1.110 66 R CA 1.213 57.473 56.100 0.266 0.000 0.973 66 R CB -0.806 29.629 30.300 0.224 0.000 0.869 66 R HN 0.646 nan 8.270 nan 0.000 0.440 67 c N 0.490 119.176 118.600 0.145 0.000 2.436 67 c HA -0.088 4.475 4.570 -0.013 0.000 0.277 67 c C 2.629 176.780 174.090 0.102 0.000 1.241 67 c CA 0.759 57.151 56.329 0.106 0.000 1.721 67 c CB -0.746 41.803 42.510 0.065 0.000 2.043 67 c HN 0.279 nan 8.230 nan 0.000 0.472 68 V N 1.224 121.181 119.914 0.070 0.000 2.287 68 V HA -0.253 3.859 4.120 -0.013 0.000 0.248 68 V C 2.675 178.807 176.094 0.064 0.000 1.053 68 V CA 2.468 64.799 62.300 0.052 0.000 1.027 68 V CB -0.843 30.995 31.823 0.026 0.000 0.646 68 V HN 0.588 nan 8.190 nan 0.000 0.447 69 K N -1.143 119.312 120.400 0.093 0.000 2.057 69 K HA -0.228 4.084 4.320 -0.013 0.000 0.207 69 K C 2.254 178.869 176.600 0.025 0.000 1.049 69 K CA 1.916 58.252 56.287 0.081 0.000 0.931 69 K CB -0.332 32.258 32.500 0.150 0.000 0.714 69 K HN 0.533 nan 8.250 nan 0.000 0.440 70 Y N 1.703 121.920 120.300 -0.139 0.000 2.128 70 Y HA -0.294 4.248 4.550 -0.013 0.000 0.284 70 Y C 2.480 178.350 175.900 -0.049 0.000 1.154 70 Y CA 2.639 60.572 58.100 -0.278 0.000 1.149 70 Y CB -0.490 37.698 38.460 -0.453 0.000 0.976 70 Y HN 0.284 nan 8.280 nan 0.000 0.505 71 T N -2.774 111.864 114.554 0.141 0.000 2.904 71 T HA -0.126 4.216 4.350 -0.013 0.000 0.267 71 T C 1.596 176.301 174.700 0.008 0.000 1.059 71 T CA 1.389 63.541 62.100 0.087 0.000 1.137 71 T CB -0.374 68.533 68.868 0.065 0.000 0.879 71 T HN 0.464 nan 8.240 nan 0.000 0.467 72 E N 0.936 121.130 120.200 -0.010 0.000 2.031 72 E HA -0.016 4.326 4.350 -0.013 0.000 0.193 72 E C 2.114 178.660 176.600 -0.091 0.000 0.994 72 E CA 1.366 57.744 56.400 -0.036 0.000 0.800 72 E CB -0.303 29.384 29.700 -0.023 0.000 0.752 72 E HN 0.534 nan 8.360 nan 0.000 0.447 73 I N -0.002 120.476 120.570 -0.153 0.000 2.315 73 I HA -0.190 3.972 4.170 -0.013 0.000 0.248 73 I C 0.357 176.198 176.117 -0.461 0.000 1.117 73 I CA 0.927 62.047 61.300 -0.301 0.000 1.404 73 I CB -0.065 37.715 38.000 -0.368 0.000 1.071 73 I HN 0.066 nan 8.210 nan 0.000 0.419 74 H N 0.236 119.100 119.070 -0.342 0.000 2.691 74 H HA 0.205 4.753 4.556 -0.013 0.000 0.281 74 H C -1.880 173.388 175.328 -0.100 0.000 1.121 74 H CA -1.973 53.925 56.048 -0.249 0.000 1.254 74 H CB 0.551 30.070 29.762 -0.404 0.000 1.390 74 H HN -0.089 nan 8.280 nan 0.000 0.491 75 P HA -0.207 nan 4.420 nan 0.000 0.219 75 P C 1.530 178.883 177.300 0.088 0.000 1.146 75 P CA 1.010 64.133 63.100 0.039 0.000 0.808 75 P CB 0.479 32.190 31.700 0.018 0.000 0.779 76 E N -0.787 119.488 120.200 0.125 0.000 2.409 76 E HA -0.110 4.232 4.350 -0.013 0.000 0.198 76 E C 1.109 177.853 176.600 0.241 0.000 1.024 76 E CA 1.023 57.527 56.400 0.173 0.000 0.861 76 E CB -0.677 29.121 29.700 0.164 0.000 0.788 76 E HN 0.219 nan 8.360 nan 0.000 0.521 77 M N 0.580 120.265 119.600 0.141 0.000 2.475 77 M HA 0.220 4.692 4.480 -0.013 0.000 0.261 77 M C 1.184 177.334 176.300 -0.250 0.000 1.177 77 M CA 0.039 55.298 55.300 -0.067 0.000 0.979 77 M CB -0.085 32.580 32.600 0.108 0.000 1.482 77 M HN 0.036 nan 8.290 nan 0.000 0.484 78 R N 0.035 120.499 120.500 -0.059 0.000 2.323 78 R HA -0.032 4.300 4.340 -0.013 0.000 0.198 78 R C 1.654 177.939 176.300 -0.024 0.000 0.988 78 R CA 0.519 56.600 56.100 -0.031 0.000 1.041 78 R CB -0.201 30.117 30.300 0.030 0.000 0.926 78 R HN 0.556 nan 8.270 nan 0.000 0.476 79 H N -1.431 117.669 119.070 0.050 0.000 2.563 79 H HA 0.089 4.637 4.556 -0.013 0.000 0.272 79 H C 0.226 175.578 175.328 0.040 0.000 1.005 79 H CA 0.097 56.169 56.048 0.039 0.000 1.171 79 H CB -0.171 29.612 29.762 0.035 0.000 1.351 79 H HN -0.120 nan 8.280 nan 0.000 0.602 80 V N 2.268 122.041 119.914 -0.235 0.000 2.546 80 V HA 0.012 4.125 4.120 -0.013 0.000 0.284 80 V C -0.143 175.938 176.094 -0.022 0.000 1.050 80 V CA -0.406 61.822 62.300 -0.121 0.000 0.981 80 V CB 1.565 33.281 31.823 -0.178 0.000 0.990 80 V HN 0.311 nan 8.190 nan 0.000 0.474 81 D N 3.061 123.471 120.400 0.016 0.000 2.359 81 D HA 0.220 4.852 4.640 -0.013 0.000 0.230 81 D C 0.810 177.135 176.300 0.041 0.000 1.118 81 D CA -0.229 53.789 54.000 0.030 0.000 0.844 81 D CB 1.184 42.007 40.800 0.038 0.000 1.059 81 D HN 0.526 nan 8.370 nan 0.000 0.493 82 c N 2.879 121.504 118.600 0.042 0.000 2.425 82 c HA -0.099 4.463 4.570 -0.013 0.000 0.277 82 c C 2.337 176.491 174.090 0.105 0.000 1.280 82 c CA 0.375 56.742 56.329 0.063 0.000 1.744 82 c CB -0.675 41.863 42.510 0.046 0.000 1.989 82 c HN 0.743 nan 8.230 nan 0.000 0.491 83 Q N 1.488 121.344 119.800 0.094 0.000 2.084 83 Q HA -0.131 4.201 4.340 -0.013 0.000 0.202 83 Q C 2.256 178.339 176.000 0.139 0.000 0.978 83 Q CA 2.280 58.164 55.803 0.135 0.000 0.844 83 Q CB -0.382 28.412 28.738 0.093 0.000 0.898 83 Q HN 0.631 nan 8.270 nan 0.000 0.426 84 S N -0.903 114.848 115.700 0.085 0.000 2.368 84 S HA -0.100 4.362 4.470 -0.013 0.000 0.224 84 S C 1.952 176.586 174.600 0.056 0.000 1.029 84 S CA 1.082 59.314 58.200 0.054 0.000 0.988 84 S CB -0.397 62.827 63.200 0.040 0.000 0.838 84 S HN 0.248 nan 8.310 nan 0.000 0.462 85 V N 1.733 121.698 119.914 0.084 0.000 2.255 85 V HA -0.220 3.892 4.120 -0.013 0.000 0.247 85 V C 1.996 178.194 176.094 0.173 0.000 1.051 85 V CA 1.861 64.223 62.300 0.104 0.000 1.018 85 V CB -0.747 31.136 31.823 0.099 0.000 0.641 85 V HN 0.755 nan 8.190 nan 0.000 0.445 86 W N 1.136 122.457 121.300 0.035 0.000 2.338 86 W HA -0.211 4.441 4.660 -0.013 0.000 0.304 86 W C 2.036 178.578 176.519 0.038 0.000 1.212 86 W CA 1.901 59.257 57.345 0.017 0.000 1.264 86 W CB -0.267 29.155 29.460 -0.064 0.000 1.142 86 W HN 0.346 nan 8.180 nan 0.000 0.512 87 D N 0.775 121.037 120.400 -0.231 0.000 2.144 87 D HA -0.139 4.493 4.640 -0.013 0.000 0.199 87 D C 2.405 178.540 176.300 -0.276 0.000 0.984 87 D CA 2.074 55.877 54.000 -0.328 0.000 0.834 87 D CB -0.721 40.012 40.800 -0.113 0.000 0.955 87 D HN 0.206 nan 8.370 nan 0.000 0.465 88 A N 0.116 122.859 122.820 -0.128 0.000 1.930 88 A HA -0.142 4.170 4.320 -0.013 0.000 0.217 88 A C 2.027 179.588 177.584 -0.038 0.000 1.175 88 A CA 0.680 52.673 52.037 -0.073 0.000 0.627 88 A CB -0.732 18.258 19.000 -0.016 0.000 0.815 88 A HN 0.162 nan 8.150 nan 0.000 0.443 89 F N 0.771 120.599 119.950 -0.204 0.000 2.084 89 F HA -0.093 4.426 4.527 -0.014 0.000 0.296 89 F C 2.171 177.827 175.800 -0.240 0.000 1.111 89 F CA 1.806 59.731 58.000 -0.125 0.000 1.224 89 F CB -0.571 38.350 39.000 -0.132 0.000 0.991 89 F HN 0.245 nan 8.300 nan 0.000 0.471 90 K N -0.238 119.855 120.400 -0.511 0.000 2.032 90 K HA -0.147 4.165 4.320 -0.013 0.000 0.209 90 K C 2.270 178.468 176.600 -0.670 0.000 1.048 90 K CA 1.586 57.321 56.287 -0.920 0.000 0.927 90 K CB -0.904 30.843 32.500 -1.255 0.000 0.712 90 K HN 0.369 nan 8.250 nan 0.000 0.441 91 G N -0.087 108.469 108.800 -0.407 0.000 2.498 91 G HA2 -0.228 3.725 3.960 -0.013 0.000 0.219 91 G HA3 -0.228 3.725 3.960 -0.013 0.000 0.219 91 G C 1.438 176.210 174.900 -0.213 0.000 1.119 91 G CA 0.818 45.754 45.100 -0.273 0.000 0.766 91 G HN 0.443 nan 8.290 nan 0.000 0.552 92 A N 0.477 123.190 122.820 -0.177 0.000 1.969 92 A HA 0.234 4.546 4.320 -0.013 0.000 0.218 92 A C 1.939 179.471 177.584 -0.088 0.000 1.169 92 A CA 1.586 53.469 52.037 -0.257 0.000 0.635 92 A CB -0.290 18.319 19.000 -0.651 0.000 0.810 92 A HN 0.853 nan 8.150 nan 0.000 0.445 93 F N -3.263 116.636 119.950 -0.084 0.000 2.819 93 F HA 0.488 5.007 4.527 -0.014 0.000 0.325 93 F C 0.066 175.881 175.800 0.025 0.000 1.041 93 F CA -1.147 56.863 58.000 0.018 0.000 1.184 93 F CB 0.239 39.350 39.000 0.186 0.000 1.019 93 F HN -0.188 nan 8.300 nan 0.000 0.590 94 I N 2.820 123.026 120.570 -0.607 0.000 2.683 94 I HA 0.017 4.179 4.170 -0.013 0.000 0.286 94 I C 1.112 177.144 176.117 -0.141 0.000 1.175 94 I CA 0.618 61.672 61.300 -0.409 0.000 1.429 94 I CB 0.084 37.786 38.000 -0.496 0.000 1.371 94 I HN 0.547 nan 8.210 nan 0.000 0.569 95 S N 3.063 118.734 115.700 -0.049 0.000 3.382 95 S HA -0.199 4.263 4.470 -0.013 0.000 0.293 95 S C 0.282 174.933 174.600 0.084 0.000 1.262 95 S CA 0.890 59.090 58.200 -0.001 0.000 0.969 95 S CB -1.234 61.946 63.200 -0.034 0.000 1.136 95 S HN 0.693 nan 8.310 nan 0.000 0.635 96 K N 1.158 121.630 120.400 0.120 0.000 2.207 96 K HA 0.364 4.676 4.320 -0.013 0.000 0.255 96 K C 0.009 176.765 176.600 0.260 0.000 0.941 96 K CA -0.860 55.537 56.287 0.183 0.000 0.825 96 K CB 0.779 33.358 32.500 0.131 0.000 1.119 96 K HN 0.259 nan 8.250 nan 0.000 0.430 97 H N 5.070 124.278 119.070 0.230 0.000 3.004 97 H HA 0.010 4.560 4.556 -0.011 0.000 0.316 97 H C -1.781 173.613 175.328 0.111 0.000 1.014 97 H CA -1.148 55.030 56.048 0.216 0.000 1.454 97 H CB 1.012 30.806 29.762 0.053 0.000 1.472 97 H HN 0.376 nan 8.280 nan 0.000 0.571 98 P HA -0.002 nan 4.420 nan 0.000 0.247 98 P C 0.552 177.793 177.300 -0.098 0.000 1.225 98 P CA 0.268 63.318 63.100 -0.085 0.000 0.768 98 P CB -0.245 31.286 31.700 -0.282 0.000 1.020 99 c N -0.652 118.077 118.600 0.214 0.000 2.906 99 c HA 0.244 4.806 4.570 -0.013 0.000 0.274 99 c C 1.125 175.246 174.090 0.050 0.000 1.257 99 c CA 0.082 56.454 56.329 0.072 0.000 1.695 99 c CB -0.949 41.617 42.510 0.093 0.000 1.958 99 c HN 0.203 nan 8.230 nan 0.000 0.619 100 D N 0.632 121.094 120.400 0.102 0.000 2.571 100 D HA 0.223 4.855 4.640 -0.013 0.000 0.239 100 D C 0.259 176.598 176.300 0.064 0.000 1.267 100 D CA 0.059 54.087 54.000 0.046 0.000 0.823 100 D CB 0.282 41.099 40.800 0.029 0.000 1.056 100 D HN 0.255 nan 8.370 nan 0.000 0.494 101 I N 1.888 122.507 120.570 0.081 0.000 2.575 101 I HA 0.116 4.278 4.170 -0.013 0.000 0.285 101 I C 1.268 177.450 176.117 0.107 0.000 1.085 101 I CA 0.143 61.505 61.300 0.104 0.000 1.403 101 I CB 0.676 38.769 38.000 0.156 0.000 1.409 101 I HN -0.089 nan 8.210 nan 0.000 0.557 102 T N 0.876 115.490 114.554 0.101 0.000 2.930 102 T HA 0.396 4.738 4.350 -0.013 0.000 0.290 102 T C 0.754 175.547 174.700 0.155 0.000 1.052 102 T CA -0.754 61.407 62.100 0.101 0.000 1.017 102 T CB 2.168 71.070 68.868 0.058 0.000 1.137 102 T HN 0.570 nan 8.240 nan 0.000 0.511 103 E N 0.157 120.439 120.200 0.137 0.000 2.153 103 E HA -0.160 4.182 4.350 -0.013 0.000 0.194 103 E C 1.579 178.260 176.600 0.135 0.000 0.988 103 E CA 1.234 57.727 56.400 0.155 0.000 0.811 103 E CB 0.011 29.762 29.700 0.085 0.000 0.746 103 E HN 0.678 nan 8.360 nan 0.000 0.466 104 E N 0.800 121.047 120.200 0.079 0.000 2.150 104 E HA -0.156 4.186 4.350 -0.013 0.000 0.193 104 E C 1.452 178.070 176.600 0.030 0.000 0.985 104 E CA 0.802 57.230 56.400 0.047 0.000 0.814 104 E CB -0.105 29.612 29.700 0.027 0.000 0.752 104 E HN 0.202 nan 8.360 nan 0.000 0.466 105 D N -0.589 119.817 120.400 0.010 0.000 2.221 105 D HA -0.162 4.470 4.640 -0.013 0.000 0.204 105 D C 0.963 177.164 176.300 -0.165 0.000 0.982 105 D CA 1.016 54.958 54.000 -0.097 0.000 0.857 105 D CB -0.087 40.615 40.800 -0.163 0.000 0.934 105 D HN 0.377 nan 8.370 nan 0.000 0.475 106 Y N 0.323 120.653 120.300 0.049 0.000 2.457 106 Y HA 0.046 4.588 4.550 -0.014 0.000 0.263 106 Y C 2.221 178.111 175.900 -0.016 0.000 1.164 106 Y CA -0.201 57.916 58.100 0.028 0.000 1.274 106 Y CB 0.475 38.953 38.460 0.029 0.000 1.097 106 Y HN -0.209 nan 8.280 nan 0.000 0.523 107 Q N 0.502 120.362 119.800 0.099 0.000 2.050 107 Q HA -0.124 4.208 4.340 -0.013 0.000 0.202 107 Q C -0.604 175.415 176.000 0.031 0.000 0.980 107 Q CA 1.519 57.353 55.803 0.052 0.000 0.840 107 Q CB -1.687 27.070 28.738 0.031 0.000 0.898 107 Q HN 0.364 nan 8.270 nan 0.000 0.424 108 P HA -0.156 nan 4.420 nan 0.000 0.216 108 P C 1.582 178.890 177.300 0.013 0.000 1.153 108 P CA 0.856 63.960 63.100 0.006 0.000 0.858 108 P CB -0.152 31.541 31.700 -0.013 0.000 0.789 109 L N -1.606 119.633 121.223 0.027 0.000 2.017 109 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 109 L C 2.198 179.069 176.870 0.002 0.000 1.073 109 L CA 2.089 56.940 54.840 0.018 0.000 0.745 109 L CB -1.238 40.839 42.059 0.031 0.000 0.894 109 L HN -0.132 nan 8.230 nan 0.000 0.432 110 M N -0.501 119.105 119.600 0.010 0.000 2.080 110 M HA -0.248 4.224 4.480 -0.013 0.000 0.260 110 M C 2.245 178.542 176.300 -0.004 0.000 1.068 110 M CA 1.702 56.990 55.300 -0.019 0.000 1.109 110 M CB -1.213 31.376 32.600 -0.018 0.000 1.342 110 M HN 0.277 nan 8.290 nan 0.000 0.405 111 K N 0.121 120.526 120.400 0.008 0.000 2.032 111 K HA -0.118 4.194 4.320 -0.013 0.000 0.209 111 K C 2.085 178.701 176.600 0.026 0.000 1.048 111 K CA 1.185 57.481 56.287 0.015 0.000 0.927 111 K CB -0.357 32.151 32.500 0.014 0.000 0.712 111 K HN 0.311 nan 8.250 nan 0.000 0.441 112 L N -0.296 120.942 121.223 0.024 0.000 2.141 112 L HA -0.081 4.251 4.340 -0.013 0.000 0.209 112 L C 2.148 179.039 176.870 0.035 0.000 1.094 112 L CA 1.048 55.910 54.840 0.037 0.000 0.763 112 L CB -0.328 41.748 42.059 0.028 0.000 0.908 112 L HN 0.301 nan 8.230 nan 0.000 0.437 113 G N -1.167 107.638 108.800 0.009 0.000 3.141 113 G HA2 -0.008 3.944 3.960 -0.013 0.000 0.218 113 G HA3 -0.008 3.944 3.960 -0.013 0.000 0.218 113 G C 0.526 175.430 174.900 0.008 0.000 1.170 113 G CA -0.189 44.903 45.100 -0.014 0.000 0.769 113 G HN 0.117 nan 8.290 nan 0.000 0.546 114 T N 0.813 115.390 114.554 0.037 0.000 2.905 114 T HA 0.244 4.586 4.350 -0.013 0.000 0.299 114 T C -0.109 174.641 174.700 0.082 0.000 1.024 114 T CA 0.822 62.950 62.100 0.047 0.000 1.151 114 T CB 0.704 69.597 68.868 0.041 0.000 0.987 114 T HN 0.476 nan 8.240 nan 0.000 0.535 115 Q N 2.201 122.037 119.800 0.060 0.000 2.364 115 Q HA 0.348 4.680 4.340 -0.013 0.000 0.257 115 Q C -1.144 174.877 176.000 0.035 0.000 0.956 115 Q CA -0.745 55.099 55.803 0.069 0.000 0.924 115 Q CB 1.335 30.111 28.738 0.063 0.000 1.413 115 Q HN 0.735 nan 8.270 nan 0.000 0.418 116 T N 0.134 114.694 114.554 0.011 0.000 2.829 116 T HA 0.700 5.042 4.350 -0.013 0.000 0.282 116 T C 0.272 174.916 174.700 -0.094 0.000 0.990 116 T CA -0.439 61.645 62.100 -0.026 0.000 1.028 116 T CB 1.294 70.147 68.868 -0.026 0.000 0.951 116 T HN 0.536 nan 8.240 nan 0.000 0.460 117 V N -0.191 119.621 119.914 -0.171 0.000 2.850 117 V HA 0.793 4.905 4.120 -0.013 0.000 0.315 117 V C -2.838 173.116 176.094 -0.233 0.000 1.064 117 V CA -2.956 59.104 62.300 -0.400 0.000 0.979 117 V CB 0.668 32.044 31.823 -0.745 0.000 1.039 117 V HN 0.724 nan 8.190 nan 0.000 0.452 118 P HA 0.226 nan 4.420 nan 0.000 0.267 118 P C 0.871 178.140 177.300 -0.052 0.000 1.209 118 P CA -0.139 62.926 63.100 -0.059 0.000 0.763 118 P CB 0.358 32.071 31.700 0.023 0.000 0.816 119 c N 1.039 119.605 118.600 -0.057 0.000 2.456 119 c HA -0.033 4.529 4.570 -0.013 0.000 0.279 119 c C 1.513 175.568 174.090 -0.059 0.000 1.427 119 c CA 0.272 56.551 56.329 -0.084 0.000 1.778 119 c CB -1.525 40.934 42.510 -0.085 0.000 1.842 119 c HN 0.563 nan 8.230 nan 0.000 0.531 120 N N 0.366 119.059 118.700 -0.010 0.000 2.314 120 N HA 0.013 4.745 4.740 -0.013 0.000 0.200 120 N C 0.486 176.046 175.510 0.083 0.000 1.135 120 N CA 0.279 53.340 53.050 0.018 0.000 0.835 120 N CB -0.366 38.138 38.487 0.027 0.000 0.989 120 N HN 0.511 nan 8.380 nan 0.000 0.478 121 K N 0.768 121.234 120.400 0.110 0.000 2.758 121 K HA 0.342 4.654 4.320 -0.013 0.000 0.208 121 K C -0.357 176.405 176.600 0.270 0.000 1.091 121 K CA -0.321 56.098 56.287 0.220 0.000 1.059 121 K CB 0.907 33.574 32.500 0.278 0.000 0.801 121 K HN 0.183 nan 8.250 nan 0.000 0.470 122 I N 1.690 122.352 120.570 0.153 0.000 2.331 122 I HA 0.183 4.345 4.170 -0.013 0.000 0.292 122 I C -0.576 175.635 176.117 0.156 0.000 0.998 122 I CA -1.036 60.342 61.300 0.130 0.000 1.267 122 I CB 1.158 39.048 38.000 -0.184 0.000 1.386 122 I HN -0.110 nan 8.210 nan 0.000 0.476 123 L N 8.269 129.657 121.223 0.275 0.000 2.298 123 L HA 0.519 4.852 4.340 -0.013 0.000 0.284 123 L C -0.754 176.276 176.870 0.267 0.000 1.013 123 L CA -0.125 54.831 54.840 0.194 0.000 0.824 123 L CB 0.886 43.081 42.059 0.227 0.000 1.221 123 L HN 0.419 nan 8.230 nan 0.000 0.418 124 L N 5.123 126.398 121.223 0.087 0.000 2.399 124 L HA 0.577 4.909 4.340 -0.013 0.000 0.265 124 L C -0.567 176.283 176.870 -0.033 0.000 1.089 124 L CA -0.614 54.236 54.840 0.017 0.000 0.802 124 L CB 1.294 43.305 42.059 -0.080 0.000 1.180 124 L HN 0.704 nan 8.230 nan 0.000 0.454 125 W N 0.676 121.888 121.300 -0.146 0.000 3.042 125 W HA 0.651 5.304 4.660 -0.013 0.000 0.342 125 W C -1.602 174.803 176.519 -0.189 0.000 1.240 125 W CA -0.934 56.288 57.345 -0.204 0.000 1.166 125 W CB 1.661 31.039 29.460 -0.137 0.000 1.469 125 W HN 0.396 nan 8.180 nan 0.000 0.579 126 S N 1.215 117.038 115.700 0.206 0.000 2.750 126 S HA 0.408 4.870 4.470 -0.013 0.000 0.276 126 S C -0.367 174.412 174.600 0.298 0.000 1.165 126 S CA -0.629 57.644 58.200 0.123 0.000 1.047 126 S CB 0.511 63.745 63.200 0.058 0.000 1.056 126 S HN 0.596 nan 8.310 nan 0.000 0.481 127 R N 1.924 122.663 120.500 0.398 0.000 3.092 127 R HA -0.196 4.136 4.340 -0.013 0.000 0.245 127 R C -0.392 175.979 176.300 0.119 0.000 0.881 127 R CA 1.042 57.286 56.100 0.239 0.000 0.614 127 R CB -1.577 28.780 30.300 0.095 0.000 1.128 127 R HN 0.567 nan 8.270 nan 0.000 0.483 128 I N -1.281 119.308 120.570 0.032 0.000 2.618 128 I HA 0.049 4.211 4.170 -0.013 0.000 0.316 128 I C 0.856 176.652 176.117 -0.535 0.000 1.589 128 I CA -0.305 60.903 61.300 -0.153 0.000 0.774 128 I CB 0.184 38.160 38.000 -0.041 0.000 1.948 128 I HN 0.164 nan 8.210 nan 0.000 0.572 129 K N 0.595 120.529 120.400 -0.778 0.000 2.001 129 K HA -0.168 4.144 4.320 -0.013 0.000 0.214 129 K C 1.160 177.185 176.600 -0.959 0.000 1.050 129 K CA 2.558 58.084 56.287 -1.268 0.000 0.934 129 K CB 0.119 32.179 32.500 -0.734 0.000 0.718 129 K HN 0.521 nan 8.250 nan 0.000 0.443 130 D N 0.636 120.754 120.400 -0.470 0.000 2.104 130 D HA -0.199 4.433 4.640 -0.013 0.000 0.194 130 D C 1.900 178.087 176.300 -0.188 0.000 0.994 130 D CA 0.883 54.733 54.000 -0.249 0.000 0.830 130 D CB -0.191 40.534 40.800 -0.126 0.000 0.959 130 D HN 0.202 nan 8.370 nan 0.000 0.452 131 L N 0.535 121.654 121.223 -0.173 0.000 2.072 131 L HA -0.094 4.238 4.340 -0.013 0.000 0.205 131 L C 2.329 179.211 176.870 0.019 0.000 1.079 131 L CA 1.042 55.869 54.840 -0.023 0.000 0.752 131 L CB -0.352 41.715 42.059 0.014 0.000 0.906 131 L HN -0.045 nan 8.230 nan 0.000 0.436 132 A N -0.372 122.342 122.820 -0.176 0.000 1.892 132 A HA -0.304 4.008 4.320 -0.013 0.000 0.218 132 A C 1.882 179.537 177.584 0.118 0.000 1.188 132 A CA 2.158 54.141 52.037 -0.091 0.000 0.631 132 A CB -1.095 17.650 19.000 -0.425 0.000 0.822 132 A HN 0.655 nan 8.150 nan 0.000 0.447 133 H N -1.338 117.719 119.070 -0.022 0.000 2.403 133 H HA -0.041 4.507 4.556 -0.013 0.000 0.298 133 H C 2.392 177.760 175.328 0.066 0.000 1.059 133 H CA 0.993 57.060 56.048 0.032 0.000 1.363 133 H CB -0.020 29.722 29.762 -0.033 0.000 1.410 133 H HN 0.602 nan 8.280 nan 0.000 0.528 134 Q N 0.242 120.144 119.800 0.169 0.000 2.135 134 Q HA -0.179 4.153 4.340 -0.013 0.000 0.204 134 Q C 1.887 177.967 176.000 0.133 0.000 0.981 134 Q CA 1.597 57.471 55.803 0.118 0.000 0.856 134 Q CB -0.132 28.660 28.738 0.090 0.000 0.902 134 Q HN 0.420 nan 8.270 nan 0.000 0.425 135 F N 1.385 121.386 119.950 0.085 0.000 2.051 135 F HA -0.222 4.297 4.527 -0.013 0.000 0.296 135 F C 2.526 178.370 175.800 0.073 0.000 1.122 135 F CA 1.902 59.960 58.000 0.097 0.000 1.201 135 F CB -0.607 38.533 39.000 0.233 0.000 0.978 135 F HN 0.069 nan 8.300 nan 0.000 0.472 136 T N -1.751 112.948 114.554 0.242 0.000 3.098 136 T HA -0.126 4.216 4.350 -0.013 0.000 0.266 136 T C 1.705 176.374 174.700 -0.052 0.000 1.145 136 T CA 0.812 62.950 62.100 0.063 0.000 1.092 136 T CB -0.329 68.646 68.868 0.179 0.000 0.908 136 T HN 0.343 nan 8.240 nan 0.000 0.526 137 Q N 0.590 120.376 119.800 -0.022 0.000 2.083 137 Q HA 0.034 4.367 4.340 -0.013 0.000 0.198 137 Q C 2.567 178.499 176.000 -0.114 0.000 0.969 137 Q CA 1.117 56.891 55.803 -0.048 0.000 0.838 137 Q CB -0.380 28.354 28.738 -0.007 0.000 0.900 137 Q HN 0.566 nan 8.270 nan 0.000 0.436 138 V N 0.230 120.038 119.914 -0.177 0.000 2.379 138 V HA -0.134 3.978 4.120 -0.013 0.000 0.243 138 V C 1.286 177.205 176.094 -0.292 0.000 1.035 138 V CA 1.027 63.189 62.300 -0.231 0.000 1.035 138 V CB -0.204 31.453 31.823 -0.277 0.000 0.673 138 V HN 0.241 nan 8.190 nan 0.000 0.457 139 Q N 0.587 120.111 119.800 -0.460 0.000 2.810 139 Q HA 0.198 4.530 4.340 -0.013 0.000 0.236 139 Q C 1.083 176.942 176.000 -0.234 0.000 1.278 139 Q CA -0.017 55.530 55.803 -0.427 0.000 1.065 139 Q CB 0.118 28.363 28.738 -0.820 0.000 1.364 139 Q HN 0.141 nan 8.270 nan 0.000 0.570 140 R N 1.296 121.700 120.500 -0.160 0.000 2.357 140 R HA -0.070 4.262 4.340 -0.013 0.000 0.202 140 R C -0.141 176.122 176.300 -0.062 0.000 1.047 140 R CA 0.483 56.507 56.100 -0.127 0.000 1.034 140 R CB 0.346 30.581 30.300 -0.107 0.000 0.875 140 R HN 0.587 nan 8.270 nan 0.000 0.473 141 D N -0.565 119.835 120.400 -0.001 0.000 2.363 141 D HA 0.041 4.673 4.640 -0.013 0.000 0.226 141 D C 0.207 176.638 176.300 0.219 0.000 1.020 141 D CA 0.654 54.722 54.000 0.114 0.000 0.892 141 D CB 0.327 41.188 40.800 0.101 0.000 0.900 141 D HN -0.001 nan 8.370 nan 0.000 0.531 142 M N -0.394 119.301 119.600 0.158 0.000 2.591 142 M HA 0.365 4.837 4.480 -0.013 0.000 0.306 142 M C -1.107 175.300 176.300 0.180 0.000 1.190 142 M CA -0.585 54.899 55.300 0.307 0.000 0.889 142 M CB 2.109 34.962 32.600 0.423 0.000 1.728 142 M HN -0.280 nan 8.290 nan 0.000 0.458 143 F N 0.526 120.668 119.950 0.320 0.000 2.539 143 F HA 0.385 4.904 4.527 -0.014 0.000 0.328 143 F C 0.683 176.770 175.800 0.479 0.000 1.148 143 F CA -0.511 57.712 58.000 0.373 0.000 0.940 143 F CB 2.007 41.237 39.000 0.383 0.000 1.194 143 F HN 0.585 nan 8.300 nan 0.000 0.438 144 T N 0.184 115.073 114.554 0.558 0.000 2.862 144 T HA 0.252 4.595 4.350 -0.013 0.000 0.276 144 T C 0.979 175.862 174.700 0.305 0.000 0.974 144 T CA -0.724 61.711 62.100 0.557 0.000 0.966 144 T CB 1.138 70.380 68.868 0.623 0.000 1.072 144 T HN 0.494 nan 8.240 nan 0.000 0.538 145 L N 0.702 121.882 121.223 -0.071 0.000 2.079 145 L HA 0.005 4.337 4.340 -0.013 0.000 0.210 145 L C 2.236 179.112 176.870 0.010 0.000 1.081 145 L CA 1.883 56.402 54.840 -0.534 0.000 0.752 145 L CB -1.365 40.465 42.059 -0.381 0.000 0.896 145 L HN 0.786 nan 8.230 nan 0.000 0.433 146 E N -0.502 119.846 120.200 0.246 0.000 2.478 146 E HA -0.114 4.228 4.350 -0.013 0.000 0.198 146 E C 1.429 178.182 176.600 0.256 0.000 1.046 146 E CA 0.751 57.299 56.400 0.247 0.000 0.870 146 E CB -0.248 29.514 29.700 0.104 0.000 0.818 146 E HN 0.531 nan 8.360 nan 0.000 0.527 147 D N 0.099 120.664 120.400 0.275 0.000 2.348 147 D HA -0.030 4.602 4.640 -0.013 0.000 0.211 147 D C 0.543 177.116 176.300 0.455 0.000 0.998 147 D CA 0.530 54.739 54.000 0.348 0.000 0.873 147 D CB 0.035 40.963 40.800 0.213 0.000 0.925 147 D HN 0.225 nan 8.370 nan 0.000 0.524 148 T N -1.081 113.651 114.554 0.298 0.000 2.904 148 T HA 0.156 4.498 4.350 -0.013 0.000 0.290 148 T C 1.404 175.970 174.700 -0.223 0.000 1.018 148 T CA -0.779 61.393 62.100 0.120 0.000 1.075 148 T CB 1.917 70.794 68.868 0.014 0.000 0.986 148 T HN -0.169 nan 8.240 nan 0.000 0.523 149 L N 2.094 122.913 121.223 -0.673 0.000 2.013 149 L HA -0.059 4.273 4.340 -0.013 0.000 0.212 149 L C 2.255 178.902 176.870 -0.372 0.000 1.073 149 L CA 1.740 55.925 54.840 -1.091 0.000 0.753 149 L CB -0.985 40.603 42.059 -0.784 0.000 0.890 149 L HN 0.833 nan 8.230 nan 0.000 0.432 150 L N -1.042 120.074 121.223 -0.177 0.000 2.109 150 L HA -0.057 4.275 4.340 -0.013 0.000 0.207 150 L C 2.528 179.459 176.870 0.101 0.000 1.086 150 L CA 1.069 55.891 54.840 -0.030 0.000 0.760 150 L CB -1.317 40.710 42.059 -0.054 0.000 0.910 150 L HN 0.475 nan 8.230 nan 0.000 0.437 151 G N -1.066 107.799 108.800 0.108 0.000 2.408 151 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.217 151 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.217 151 G C 1.495 176.615 174.900 0.367 0.000 1.150 151 G CA 0.495 45.793 45.100 0.329 0.000 0.776 151 G HN 0.305 nan 8.290 nan 0.000 0.542 152 Y N 1.155 121.513 120.300 0.097 0.000 2.181 152 Y HA -0.068 4.474 4.550 -0.013 0.000 0.288 152 Y C 2.622 178.578 175.900 0.094 0.000 1.146 152 Y CA 1.322 59.481 58.100 0.098 0.000 1.164 152 Y CB -0.187 38.306 38.460 0.054 0.000 0.982 152 Y HN 0.091 nan 8.280 nan 0.000 0.515 153 L N -0.640 120.719 121.223 0.226 0.000 2.043 153 L HA -0.273 4.059 4.340 -0.013 0.000 0.212 153 L C 2.494 179.407 176.870 0.072 0.000 1.075 153 L CA 1.588 56.505 54.840 0.129 0.000 0.752 153 L CB -0.807 41.324 42.059 0.120 0.000 0.891 153 L HN 0.380 nan 8.230 nan 0.000 0.432 154 A N -1.814 121.074 122.820 0.113 0.000 2.169 154 A HA -0.029 4.283 4.320 -0.013 0.000 0.210 154 A C 0.598 178.504 177.584 0.538 0.000 1.168 154 A CA -0.235 51.897 52.037 0.159 0.000 0.813 154 A CB -0.177 18.620 19.000 -0.338 0.000 0.861 154 A HN 0.275 nan 8.150 nan 0.000 0.481 155 D N 1.477 122.172 120.400 0.492 0.000 2.662 155 D HA 0.010 4.642 4.640 -0.013 0.000 0.237 155 D C -0.022 176.480 176.300 0.336 0.000 1.154 155 D CA 1.156 55.428 54.000 0.454 0.000 0.861 155 D CB -0.084 40.832 40.800 0.193 0.000 1.146 155 D HN 0.260 nan 8.370 nan 0.000 0.518 156 D N 1.467 122.080 120.400 0.355 0.000 3.076 156 D HA -0.203 4.429 4.640 -0.013 0.000 0.218 156 D C -0.260 176.202 176.300 0.270 0.000 1.156 156 D CA 0.619 54.765 54.000 0.244 0.000 0.921 156 D CB -1.043 39.848 40.800 0.151 0.000 1.113 156 D HN 0.427 nan 8.370 nan 0.000 0.418 157 L N -0.176 121.292 121.223 0.408 0.000 2.352 157 L HA 0.495 4.827 4.340 -0.013 0.000 0.269 157 L C 0.888 177.990 176.870 0.386 0.000 1.034 157 L CA -0.342 54.759 54.840 0.436 0.000 0.806 157 L CB 1.840 44.268 42.059 0.615 0.000 1.244 157 L HN -0.227 nan 8.230 nan 0.000 0.447 158 T N 0.308 114.980 114.554 0.195 0.000 2.856 158 T HA 0.626 4.968 4.350 -0.013 0.000 0.283 158 T C -1.293 173.268 174.700 -0.231 0.000 1.008 158 T CA -0.399 61.647 62.100 -0.089 0.000 0.997 158 T CB 1.277 70.087 68.868 -0.098 0.000 0.992 158 T HN 0.618 nan 8.240 nan 0.000 0.454 159 W N 1.172 122.113 121.300 -0.599 0.000 3.296 159 W HA 0.668 5.321 4.660 -0.011 0.000 0.314 159 W C -1.348 174.752 176.519 -0.698 0.000 1.238 159 W CA -1.305 55.478 57.345 -0.937 0.000 1.193 159 W CB 0.188 28.590 29.460 -1.762 0.000 1.383 159 W HN 0.986 nan 8.180 nan 0.000 0.545 160 c N 1.190 119.546 118.600 -0.406 0.000 3.312 160 c HA 0.991 5.553 4.570 -0.013 0.000 0.332 160 c C 0.426 174.631 174.090 0.192 0.000 1.340 160 c CA 0.021 56.234 56.329 -0.193 0.000 1.265 160 c CB 1.408 43.777 42.510 -0.235 0.000 1.563 160 c HN 1.505 nan 8.230 nan 0.000 0.471 161 G N 0.124 109.151 108.800 0.378 0.000 3.099 161 G HA2 0.830 4.782 3.960 -0.013 0.000 0.151 161 G HA3 0.830 4.782 3.960 -0.013 0.000 0.151 161 G C -1.195 173.809 174.900 0.173 0.000 1.265 161 G CA -0.515 44.753 45.100 0.280 0.000 0.981 161 G HN 0.960 nan 8.290 nan 0.000 0.601 162 E N -1.095 119.186 120.200 0.135 0.000 2.347 162 E HA 0.231 4.573 4.350 -0.013 0.000 0.285 162 E C 0.157 176.822 176.600 0.107 0.000 0.925 162 E CA -0.643 55.833 56.400 0.126 0.000 0.779 162 E CB 2.116 31.851 29.700 0.058 0.000 1.233 162 E HN 0.443 nan 8.360 nan 0.000 0.414 163 F N 1.747 121.723 119.950 0.043 0.000 2.186 163 F HA -0.094 4.428 4.527 -0.008 0.000 0.299 163 F C 1.287 177.118 175.800 0.053 0.000 1.090 163 F CA 1.124 59.170 58.000 0.077 0.000 1.307 163 F CB -0.029 39.066 39.000 0.159 0.000 1.019 163 F HN 0.383 nan 8.300 nan 0.000 0.489 164 D N 0.251 120.043 120.400 -1.014 0.000 2.254 164 D HA -0.174 4.458 4.640 -0.013 0.000 0.201 164 D C 1.093 177.174 176.300 -0.365 0.000 0.998 164 D CA 1.887 55.385 54.000 -0.837 0.000 0.885 164 D CB -0.199 40.306 40.800 -0.491 0.000 0.915 164 D HN 0.430 nan 8.370 nan 0.000 0.460 165 T N -2.455 111.972 114.554 -0.211 0.000 2.700 165 T HA 0.139 4.481 4.350 -0.013 0.000 0.307 165 T C -0.172 174.488 174.700 -0.067 0.000 1.580 165 T CA -0.139 61.892 62.100 -0.115 0.000 0.992 165 T CB 1.321 70.133 68.868 -0.093 0.000 1.577 165 T HN -0.123 nan 8.240 nan 0.000 0.496 166 S N 0.494 116.166 115.700 -0.047 0.000 2.577 166 S HA 0.342 4.804 4.470 -0.013 0.000 0.219 166 S C 0.453 175.045 174.600 -0.013 0.000 0.962 166 S CA -0.354 57.821 58.200 -0.042 0.000 0.921 166 S CB -0.236 62.941 63.200 -0.039 0.000 0.789 166 S HN 0.510 nan 8.310 nan 0.000 0.497 167 K N 1.353 121.758 120.400 0.009 0.000 2.270 167 K HA 0.366 4.678 4.320 -0.013 0.000 0.276 167 K C -0.293 176.342 176.600 0.058 0.000 1.023 167 K CA -0.331 55.986 56.287 0.051 0.000 0.955 167 K CB 0.873 33.408 32.500 0.059 0.000 0.975 167 K HN 0.294 nan 8.250 nan 0.000 0.471 168 I N 2.523 123.136 120.570 0.071 0.000 2.529 168 I HA -0.065 4.097 4.170 -0.013 0.000 0.284 168 I C 0.689 176.715 176.117 -0.151 0.000 1.082 168 I CA -0.197 61.083 61.300 -0.034 0.000 1.406 168 I CB 0.420 38.321 38.000 -0.165 0.000 1.405 168 I HN 0.448 nan 8.210 nan 0.000 0.548 169 N N 5.880 124.508 118.700 -0.120 0.000 2.437 169 N HA 0.102 4.834 4.740 -0.013 0.000 0.243 169 N C -0.149 175.289 175.510 -0.120 0.000 1.041 169 N CA 0.103 53.132 53.050 -0.035 0.000 0.940 169 N CB 0.398 38.935 38.487 0.084 0.000 1.133 169 N HN 0.389 nan 8.380 nan 0.000 0.506 170 Y N 1.399 121.752 120.300 0.088 0.000 2.466 170 Y HA 0.147 4.690 4.550 -0.012 0.000 0.272 170 Y C 1.805 177.743 175.900 0.062 0.000 1.169 170 Y CA 0.149 58.292 58.100 0.072 0.000 1.285 170 Y CB 0.635 39.138 38.460 0.071 0.000 1.078 170 Y HN 0.557 nan 8.280 nan 0.000 0.523 171 Q N -0.380 119.525 119.800 0.175 0.000 2.304 171 Q HA 0.115 4.447 4.340 -0.013 0.000 0.204 171 Q C 0.471 176.540 176.000 0.115 0.000 0.936 171 Q CA 0.848 56.727 55.803 0.128 0.000 0.878 171 Q CB 0.604 29.396 28.738 0.091 0.000 0.983 171 Q HN 0.313 nan 8.270 nan 0.000 0.516 172 S N -1.350 114.436 115.700 0.143 0.000 2.588 172 S HA 0.611 5.073 4.470 -0.013 0.000 0.269 172 S C -1.134 173.625 174.600 0.265 0.000 1.157 172 S CA -1.002 57.309 58.200 0.184 0.000 0.824 172 S CB 1.793 65.111 63.200 0.196 0.000 1.126 172 S HN 0.191 nan 8.310 nan 0.000 0.464 173 c N 1.439 120.137 118.600 0.164 0.000 2.994 173 c HA 0.741 5.303 4.570 -0.013 0.000 0.305 173 c C -2.797 171.177 174.090 -0.195 0.000 1.251 173 c CA -1.278 54.992 56.329 -0.099 0.000 1.478 173 c CB 1.713 44.099 42.510 -0.206 0.000 1.922 173 c HN 0.779 nan 8.230 nan 0.000 0.472 174 P HA 0.086 nan 4.420 nan 0.000 0.264 174 P C -0.928 176.282 177.300 -0.150 0.000 1.193 174 P CA 0.534 63.352 63.100 -0.471 0.000 0.763 174 P CB 0.300 31.531 31.700 -0.782 0.000 0.810 175 D N 2.800 123.196 120.400 -0.007 0.000 2.312 175 D HA -0.013 4.619 4.640 -0.013 0.000 0.252 175 D C 1.116 177.453 176.300 0.062 0.000 1.150 175 D CA -0.465 53.567 54.000 0.054 0.000 0.870 175 D CB 0.306 41.157 40.800 0.084 0.000 1.153 175 D HN 0.425 nan 8.370 nan 0.000 0.457 176 W N 5.550 126.811 121.300 -0.065 0.000 2.290 176 W HA -0.287 4.371 4.660 -0.003 0.000 0.311 176 W C 0.988 177.487 176.519 -0.033 0.000 1.238 176 W CA 1.266 58.577 57.345 -0.056 0.000 1.255 176 W CB -0.007 29.424 29.460 -0.047 0.000 1.145 176 W HN 0.530 nan 8.180 nan 0.000 0.506 177 R N -0.241 120.185 120.500 -0.123 0.000 2.123 177 R HA 0.015 4.347 4.340 -0.013 0.000 0.209 177 R C 2.550 178.774 176.300 -0.125 0.000 1.078 177 R CA 0.905 56.878 56.100 -0.212 0.000 1.028 177 R CB -0.028 30.311 30.300 0.065 0.000 0.939 177 R HN 0.014 nan 8.270 nan 0.000 0.463 178 K N -0.208 120.175 120.400 -0.028 0.000 2.243 178 K HA 0.016 4.328 4.320 -0.013 0.000 0.201 178 K C 0.573 177.181 176.600 0.014 0.000 1.051 178 K CA 0.832 57.121 56.287 0.004 0.000 0.970 178 K CB 0.335 32.863 32.500 0.047 0.000 0.755 178 K HN 0.145 nan 8.250 nan 0.000 0.465 179 D N -0.204 120.197 120.400 0.002 0.000 3.032 179 D HA 0.069 4.701 4.640 -0.013 0.000 0.280 179 D C 0.768 177.041 176.300 -0.044 0.000 1.381 179 D CA 0.684 54.716 54.000 0.054 0.000 1.068 179 D CB 0.399 41.270 40.800 0.117 0.000 1.148 179 D HN 0.254 nan 8.370 nan 0.000 0.401 180 c N -0.476 118.036 118.600 -0.145 0.000 3.302 180 c HA 0.536 5.098 4.570 -0.013 0.000 0.347 180 c C 1.207 175.145 174.090 -0.254 0.000 1.218 180 c CA -0.360 55.851 56.329 -0.197 0.000 1.234 180 c CB 1.049 43.480 42.510 -0.131 0.000 1.551 180 c HN 0.293 nan 8.230 nan 0.000 0.501 181 S N 0.098 115.596 115.700 -0.336 0.000 2.501 181 S HA 0.031 4.493 4.470 -0.013 0.000 0.220 181 S C 0.452 175.060 174.600 0.014 0.000 0.997 181 S CA 0.493 58.493 58.200 -0.334 0.000 0.919 181 S CB -0.465 62.246 63.200 -0.816 0.000 0.778 181 S HN 0.800 nan 8.310 nan 0.000 0.523 182 N N 4.230 122.911 118.700 -0.032 0.000 3.259 182 N HA 0.167 4.899 4.740 -0.013 0.000 0.308 182 N C -0.537 174.986 175.510 0.021 0.000 1.334 182 N CA -0.044 53.025 53.050 0.032 0.000 1.202 182 N CB -0.245 38.251 38.487 0.016 0.000 1.485 182 N HN 0.733 nan 8.380 nan 0.000 0.549 183 N N -0.971 117.735 118.700 0.010 0.000 2.477 183 N HA 0.339 5.071 4.740 -0.013 0.000 0.284 183 N C -2.270 173.225 175.510 -0.024 0.000 1.182 183 N CA -1.421 51.585 53.050 -0.073 0.000 0.949 183 N CB 1.732 40.110 38.487 -0.180 0.000 1.204 183 N HN -0.236 nan 8.380 nan 0.000 0.526 184 P HA -0.143 nan 4.420 nan 0.000 0.215 184 P C 1.638 178.843 177.300 -0.158 0.000 1.157 184 P CA 0.935 64.035 63.100 -0.000 0.000 0.874 184 P CB 0.231 31.772 31.700 -0.264 0.000 0.790 185 V N -0.477 119.053 119.914 -0.639 0.000 2.270 185 V HA -0.217 3.896 4.120 -0.013 0.000 0.245 185 V C 2.405 178.481 176.094 -0.030 0.000 1.043 185 V CA 2.385 64.280 62.300 -0.675 0.000 1.014 185 V CB -1.476 29.911 31.823 -0.727 0.000 0.645 185 V HN 0.134 nan 8.190 nan 0.000 0.447 186 S N -0.042 115.682 115.700 0.040 0.000 2.359 186 S HA -0.187 4.275 4.470 -0.013 0.000 0.224 186 S C 1.976 176.673 174.600 0.161 0.000 1.035 186 S CA 1.669 59.960 58.200 0.153 0.000 1.018 186 S CB -0.300 63.054 63.200 0.257 0.000 0.876 186 S HN 0.365 nan 8.310 nan 0.000 0.448 187 V N 1.149 121.159 119.914 0.160 0.000 2.453 187 V HA -0.106 4.006 4.120 -0.013 0.000 0.247 187 V C 1.807 177.910 176.094 0.015 0.000 1.048 187 V CA 1.531 63.932 62.300 0.168 0.000 1.049 187 V CB -0.729 31.262 31.823 0.279 0.000 0.672 187 V HN 0.503 nan 8.190 nan 0.000 0.457 188 F N 0.108 119.884 119.950 -0.289 0.000 2.069 188 F HA -0.224 4.295 4.527 -0.014 0.000 0.298 188 F C 2.029 177.541 175.800 -0.480 0.000 1.113 188 F CA 1.865 59.392 58.000 -0.788 0.000 1.214 188 F CB -0.427 38.167 39.000 -0.676 0.000 0.978 188 F HN 0.161 nan 8.300 nan 0.000 0.474 189 W N 0.997 122.231 121.300 -0.110 0.000 2.388 189 W HA -0.113 4.538 4.660 -0.015 0.000 0.294 189 W C 2.670 179.055 176.519 -0.223 0.000 1.212 189 W CA 1.331 58.572 57.345 -0.173 0.000 1.271 189 W CB -0.446 29.010 29.460 -0.007 0.000 1.126 189 W HN -0.030 nan 8.180 nan 0.000 0.535 190 K N 0.061 120.491 120.400 0.050 0.000 2.032 190 K HA -0.200 4.112 4.320 -0.013 0.000 0.209 190 K C 1.782 178.347 176.600 -0.058 0.000 1.048 190 K CA 2.300 58.593 56.287 0.010 0.000 0.927 190 K CB -0.491 32.037 32.500 0.046 0.000 0.712 190 K HN 0.000 nan 8.250 nan 0.000 0.441 191 T N 1.178 115.639 114.554 -0.155 0.000 2.674 191 T HA -0.136 4.206 4.350 -0.013 0.000 0.265 191 T C 1.936 176.496 174.700 -0.234 0.000 1.039 191 T CA 1.849 63.839 62.100 -0.183 0.000 1.150 191 T CB -0.465 68.269 68.868 -0.223 0.000 0.864 191 T HN 0.312 nan 8.240 nan 0.000 0.427 192 V N 0.505 120.152 119.914 -0.445 0.000 2.427 192 V HA -0.109 4.003 4.120 -0.013 0.000 0.248 192 V C 2.415 178.455 176.094 -0.090 0.000 1.051 192 V CA 1.876 63.960 62.300 -0.360 0.000 1.048 192 V CB -1.281 30.165 31.823 -0.629 0.000 0.666 192 V HN 0.334 nan 8.190 nan 0.000 0.456 193 S N 0.009 115.694 115.700 -0.026 0.000 2.370 193 S HA -0.181 4.281 4.470 -0.013 0.000 0.226 193 S C 2.083 176.749 174.600 0.109 0.000 1.033 193 S CA 2.048 60.306 58.200 0.097 0.000 1.011 193 S CB -0.503 62.743 63.200 0.078 0.000 0.852 193 S HN 0.665 nan 8.310 nan 0.000 0.457 194 R N 1.030 121.555 120.500 0.041 0.000 2.080 194 R HA -0.044 4.288 4.340 -0.013 0.000 0.236 194 R C 2.562 178.891 176.300 0.048 0.000 1.137 194 R CA 1.382 57.505 56.100 0.037 0.000 0.943 194 R CB -0.135 30.171 30.300 0.011 0.000 0.846 194 R HN 0.312 nan 8.270 nan 0.000 0.431 195 R N -0.725 119.799 120.500 0.039 0.000 2.091 195 R HA -0.181 4.151 4.340 -0.013 0.000 0.238 195 R C 2.254 178.622 176.300 0.114 0.000 1.136 195 R CA 1.656 57.785 56.100 0.050 0.000 0.959 195 R CB -0.554 29.760 30.300 0.024 0.000 0.856 195 R HN 0.227 nan 8.270 nan 0.000 0.437 196 F N 1.509 121.447 119.950 -0.020 0.000 2.102 196 F HA -0.149 4.370 4.527 -0.014 0.000 0.298 196 F C 2.386 178.193 175.800 0.012 0.000 1.105 196 F CA 1.279 59.282 58.000 0.005 0.000 1.239 196 F CB -0.524 38.495 39.000 0.031 0.000 0.991 196 F HN -0.003 nan 8.300 nan 0.000 0.474 197 A N -0.062 122.795 122.820 0.062 0.000 1.902 197 A HA -0.211 4.101 4.320 -0.013 0.000 0.217 197 A C 2.088 179.633 177.584 -0.066 0.000 1.181 197 A CA 1.852 53.870 52.037 -0.031 0.000 0.623 197 A CB -0.878 18.144 19.000 0.036 0.000 0.818 197 A HN 0.549 nan 8.150 nan 0.000 0.443 198 E N -0.375 119.807 120.200 -0.030 0.000 2.204 198 E HA -0.055 4.287 4.350 -0.013 0.000 0.195 198 E C 1.980 178.546 176.600 -0.057 0.000 0.990 198 E CA 0.835 57.215 56.400 -0.033 0.000 0.821 198 E CB -0.204 29.489 29.700 -0.011 0.000 0.750 198 E HN 0.636 nan 8.360 nan 0.000 0.477 199 A N 1.222 123.990 122.820 -0.086 0.000 2.132 199 A HA 0.329 4.641 4.320 -0.013 0.000 0.213 199 A C 1.273 178.771 177.584 -0.143 0.000 1.154 199 A CA 0.271 52.249 52.037 -0.098 0.000 0.753 199 A CB 0.080 19.027 19.000 -0.087 0.000 0.826 199 A HN 0.202 nan 8.150 nan 0.000 0.469 200 A N -0.106 122.598 122.820 -0.193 0.000 2.498 200 A HA 0.415 4.727 4.320 -0.013 0.000 0.239 200 A C 0.501 178.011 177.584 -0.123 0.000 1.068 200 A CA 0.456 52.373 52.037 -0.200 0.000 0.766 200 A CB -0.761 18.106 19.000 -0.222 0.000 1.003 200 A HN 1.413 nan 8.150 nan 0.000 0.497 201 c N 1.127 119.664 118.600 -0.105 0.000 3.080 201 c HA 0.886 5.448 4.570 -0.013 0.000 0.307 201 c C 0.074 174.122 174.090 -0.069 0.000 1.311 201 c CA -0.119 56.165 56.329 -0.074 0.000 1.533 201 c CB 1.097 43.573 42.510 -0.056 0.000 1.970 201 c HN 1.073 nan 8.230 nan 0.000 0.467 202 D N 0.313 120.679 120.400 -0.058 0.000 4.230 202 D HA -0.197 4.435 4.640 -0.013 0.000 0.136 202 D C -0.261 175.986 176.300 -0.088 0.000 0.802 202 D CA 1.781 55.748 54.000 -0.054 0.000 1.112 202 D CB -1.357 39.425 40.800 -0.031 0.000 0.557 202 D HN 0.931 nan 8.370 nan 0.000 0.557 203 V N 1.405 121.256 119.914 -0.105 0.000 2.383 203 V HA 0.496 4.608 4.120 -0.013 0.000 0.275 203 V C 0.332 176.234 176.094 -0.320 0.000 1.036 203 V CA -0.583 61.589 62.300 -0.214 0.000 0.889 203 V CB 1.491 33.196 31.823 -0.197 0.000 0.985 203 V HN 0.304 nan 8.190 nan 0.000 0.459 204 V N 5.054 124.745 119.914 -0.372 0.000 2.435 204 V HA 0.456 4.568 4.120 -0.013 0.000 0.290 204 V C -0.459 175.292 176.094 -0.571 0.000 1.030 204 V CA -0.713 61.376 62.300 -0.352 0.000 0.881 204 V CB 1.477 33.187 31.823 -0.187 0.000 0.983 204 V HN 0.939 nan 8.190 nan 0.000 0.445 205 H N 2.159 121.039 119.070 -0.318 0.000 2.472 205 H HA 0.742 5.290 4.556 -0.013 0.000 0.338 205 H C -0.542 174.477 175.328 -0.516 0.000 1.133 205 H CA -0.615 55.080 56.048 -0.588 0.000 1.216 205 H CB 2.044 31.206 29.762 -1.000 0.000 1.497 205 H HN 0.473 nan 8.280 nan 0.000 0.500 206 V N 4.319 123.953 119.914 -0.466 0.000 2.577 206 V HA 0.296 4.408 4.120 -0.013 0.000 0.303 206 V C -0.740 175.137 176.094 -0.361 0.000 1.042 206 V CA -0.726 61.313 62.300 -0.435 0.000 0.872 206 V CB 1.349 32.783 31.823 -0.648 0.000 0.998 206 V HN 0.770 nan 8.190 nan 0.000 0.423 207 M N 7.160 126.635 119.600 -0.209 0.000 2.146 207 M HA 0.444 4.916 4.480 -0.013 0.000 0.352 207 M C -0.915 175.360 176.300 -0.042 0.000 1.343 207 M CA 0.172 55.440 55.300 -0.052 0.000 1.115 207 M CB 0.752 33.370 32.600 0.030 0.000 1.657 207 M HN 0.485 nan 8.290 nan 0.000 0.471 208 L N 2.192 123.406 121.223 -0.014 0.000 2.334 208 L HA 0.400 4.732 4.340 -0.013 0.000 0.273 208 L C -0.215 176.673 176.870 0.029 0.000 1.013 208 L CA -0.939 53.914 54.840 0.022 0.000 0.816 208 L CB 1.821 43.913 42.059 0.056 0.000 1.278 208 L HN 0.504 nan 8.230 nan 0.000 0.431 209 D N 1.313 121.736 120.400 0.038 0.000 2.374 209 D HA 0.158 4.790 4.640 -0.013 0.000 0.240 209 D C 0.964 177.267 176.300 0.006 0.000 1.229 209 D CA -0.151 53.858 54.000 0.016 0.000 0.895 209 D CB 1.546 42.357 40.800 0.019 0.000 1.046 209 D HN 0.620 nan 8.370 nan 0.000 0.498 210 G N 2.380 111.170 108.800 -0.017 0.000 3.026 210 G HA2 -0.018 3.934 3.960 -0.013 0.000 0.208 210 G HA3 -0.018 3.934 3.960 -0.013 0.000 0.208 210 G C 0.370 175.228 174.900 -0.069 0.000 1.169 210 G CA -0.262 44.806 45.100 -0.053 0.000 0.788 210 G HN 0.402 nan 8.290 nan 0.000 0.533 211 S N 0.134 115.812 115.700 -0.037 0.000 2.475 211 S HA 0.653 5.116 4.470 -0.013 0.000 0.249 211 S C -0.278 174.314 174.600 -0.014 0.000 1.298 211 S CA -0.578 57.605 58.200 -0.029 0.000 1.125 211 S CB 0.812 64.001 63.200 -0.018 0.000 1.054 211 S HN 0.449 nan 8.310 nan 0.000 0.484 212 R N 1.427 121.919 120.500 -0.013 0.000 5.678 212 R HA -0.007 4.325 4.340 -0.013 0.000 0.285 212 R C -0.117 176.182 176.300 -0.002 0.000 0.863 212 R CA 0.039 56.136 56.100 -0.004 0.000 1.511 212 R CB -0.614 29.687 30.300 0.001 0.000 1.268 212 R HN 0.410 nan 8.270 nan 0.000 0.675 213 S N 2.185 117.884 115.700 -0.002 0.000 3.054 213 S HA 0.071 4.533 4.470 -0.013 0.000 0.243 213 S C 0.533 175.137 174.600 0.007 0.000 1.013 213 S CA -0.030 58.171 58.200 0.002 0.000 1.119 213 S CB -0.098 63.103 63.200 0.001 0.000 0.838 213 S HN 0.416 nan 8.310 nan 0.000 0.505 214 K N 0.620 121.025 120.400 0.007 0.000 3.271 214 K HA 0.513 4.825 4.320 -0.013 0.000 0.192 214 K C 0.605 177.218 176.600 0.022 0.000 1.108 214 K CA -0.166 56.123 56.287 0.004 0.000 0.902 214 K CB -0.255 32.237 32.500 -0.013 0.000 0.889 214 K HN 0.231 nan 8.250 nan 0.000 0.520 215 I N 0.061 120.663 120.570 0.053 0.000 2.091 215 I HA -0.220 3.942 4.170 -0.013 0.000 0.239 215 I C 0.685 176.909 176.117 0.178 0.000 1.061 215 I CA 1.240 62.596 61.300 0.093 0.000 1.317 215 I CB -0.047 38.008 38.000 0.092 0.000 1.031 215 I HN 0.252 nan 8.210 nan 0.000 0.401 216 F N 2.144 122.125 119.950 0.052 0.000 2.391 216 F HA 0.313 4.832 4.527 -0.012 0.000 0.359 216 F C -0.301 175.528 175.800 0.047 0.000 1.122 216 F CA -1.327 56.722 58.000 0.081 0.000 1.120 216 F CB 0.337 39.385 39.000 0.080 0.000 1.142 216 F HN -0.097 nan 8.300 nan 0.000 0.483 217 D N 5.634 125.686 120.400 -0.581 0.000 2.373 217 D HA 0.150 4.782 4.640 -0.013 0.000 0.227 217 D C 0.903 176.674 176.300 -0.881 0.000 1.091 217 D CA -0.183 53.480 54.000 -0.563 0.000 0.840 217 D CB 1.215 41.867 40.800 -0.247 0.000 1.060 217 D HN 0.654 nan 8.370 nan 0.000 0.502 218 K N 2.635 122.541 120.400 -0.823 0.000 2.360 218 K HA -0.130 4.182 4.320 -0.013 0.000 0.201 218 K C 0.467 176.917 176.600 -0.250 0.000 1.046 218 K CA 0.822 56.791 56.287 -0.529 0.000 0.940 218 K CB 0.313 32.675 32.500 -0.229 0.000 0.748 218 K HN 0.513 nan 8.250 nan 0.000 0.465 219 D N 0.712 120.985 120.400 -0.211 0.000 2.277 219 D HA -0.057 4.575 4.640 -0.013 0.000 0.208 219 D C 0.822 177.030 176.300 -0.155 0.000 0.962 219 D CA 0.331 54.271 54.000 -0.101 0.000 0.865 219 D CB 0.182 40.956 40.800 -0.043 0.000 0.939 219 D HN 0.254 nan 8.370 nan 0.000 0.510 220 S N -0.579 115.003 115.700 -0.197 0.000 2.606 220 S HA 0.054 4.516 4.470 -0.013 0.000 0.257 220 S C 1.537 176.038 174.600 -0.165 0.000 1.327 220 S CA -0.211 57.877 58.200 -0.187 0.000 0.984 220 S CB 1.065 64.199 63.200 -0.110 0.000 0.941 220 S HN -0.010 nan 8.310 nan 0.000 0.576 221 T N 0.593 115.037 114.554 -0.183 0.000 2.746 221 T HA -0.098 4.244 4.350 -0.013 0.000 0.267 221 T C 1.263 175.945 174.700 -0.029 0.000 1.039 221 T CA 1.626 63.647 62.100 -0.132 0.000 1.142 221 T CB -0.625 68.134 68.868 -0.182 0.000 0.866 221 T HN 0.601 nan 8.240 nan 0.000 0.444 222 F N 2.383 122.245 119.950 -0.146 0.000 2.113 222 F HA 0.122 4.641 4.527 -0.013 0.000 0.297 222 F C 2.417 178.251 175.800 0.056 0.000 1.103 222 F CA 1.174 59.141 58.000 -0.054 0.000 1.248 222 F CB -0.950 38.026 39.000 -0.040 0.000 0.999 222 F HN 0.158 nan 8.300 nan 0.000 0.475 223 G N -1.149 107.574 108.800 -0.128 0.000 2.422 223 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.218 223 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.218 223 G C 1.576 176.418 174.900 -0.096 0.000 1.140 223 G CA 1.097 46.093 45.100 -0.174 0.000 0.775 223 G HN 0.532 nan 8.290 nan 0.000 0.545 224 S N -1.397 114.279 115.700 -0.039 0.000 2.526 224 S HA 0.278 4.740 4.470 -0.013 0.000 0.220 224 S C 1.597 176.280 174.600 0.138 0.000 1.017 224 S CA 0.695 58.955 58.200 0.100 0.000 0.930 224 S CB 0.696 63.920 63.200 0.038 0.000 0.856 224 S HN 0.065 nan 8.310 nan 0.000 0.497 225 V N 0.851 120.795 119.914 0.049 0.000 3.029 225 V HA 0.376 4.488 4.120 -0.013 0.000 0.230 225 V C 2.704 178.812 176.094 0.023 0.000 1.254 225 V CA 0.751 63.083 62.300 0.053 0.000 1.276 225 V CB -1.167 30.674 31.823 0.031 0.000 1.080 225 V HN 0.460 nan 8.190 nan 0.000 0.495 226 G N 1.845 110.630 108.800 -0.024 0.000 2.511 226 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.216 226 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.216 226 G C 1.764 176.568 174.900 -0.160 0.000 1.218 226 G CA 2.088 47.180 45.100 -0.013 0.000 0.788 226 G HN 0.626 nan 8.290 nan 0.000 0.560 227 V N -1.517 118.104 119.914 -0.488 0.000 2.546 227 V HA -0.195 3.917 4.120 -0.013 0.000 0.254 227 V C 2.223 178.078 176.094 -0.398 0.000 1.076 227 V CA 2.576 64.547 62.300 -0.549 0.000 1.087 227 V CB -1.127 30.214 31.823 -0.803 0.000 0.674 227 V HN 0.538 nan 8.190 nan 0.000 0.470 228 H N -0.170 118.832 119.070 -0.114 0.000 2.563 228 H HA 0.280 4.828 4.556 -0.013 0.000 0.264 228 H C 1.444 176.743 175.328 -0.048 0.000 0.957 228 H CA 0.727 56.733 56.048 -0.070 0.000 1.173 228 H CB 0.197 29.925 29.762 -0.056 0.000 1.420 228 H HN 0.400 nan 8.280 nan 0.000 0.551 229 N N 0.456 119.179 118.700 0.038 0.000 2.204 229 N HA 0.094 4.826 4.740 -0.013 0.000 0.219 229 N C -0.667 174.838 175.510 -0.008 0.000 1.151 229 N CA 0.070 53.133 53.050 0.022 0.000 0.867 229 N CB 1.013 39.516 38.487 0.027 0.000 1.043 229 N HN 0.235 nan 8.380 nan 0.000 0.516 230 L N 2.235 123.442 121.223 -0.026 0.000 2.385 230 L HA 0.140 4.472 4.340 -0.013 0.000 0.281 230 L C 0.318 177.169 176.870 -0.032 0.000 1.106 230 L CA -0.132 54.685 54.840 -0.038 0.000 0.856 230 L CB 0.504 42.535 42.059 -0.047 0.000 1.186 230 L HN -0.187 nan 8.230 nan 0.000 0.453 231 Q N 6.003 125.783 119.800 -0.033 0.000 2.314 231 Q HA 0.194 4.526 4.340 -0.013 0.000 0.257 231 Q C -1.659 174.323 176.000 -0.029 0.000 0.975 231 Q CA -1.905 53.883 55.803 -0.026 0.000 0.933 231 Q CB 1.318 30.041 28.738 -0.025 0.000 1.195 231 Q HN 0.393 nan 8.270 nan 0.000 0.426 232 P HA -0.121 nan 4.420 nan 0.000 0.231 232 P C 0.051 177.338 177.300 -0.021 0.000 1.158 232 P CA 0.907 63.993 63.100 -0.023 0.000 0.763 232 P CB 0.526 32.216 31.700 -0.017 0.000 0.805 233 E N 0.014 120.202 120.200 -0.020 0.000 2.435 233 E HA -0.023 4.319 4.350 -0.013 0.000 0.195 233 E C 1.552 178.139 176.600 -0.022 0.000 1.029 233 E CA 0.807 57.196 56.400 -0.018 0.000 0.865 233 E CB -0.141 29.549 29.700 -0.016 0.000 0.833 233 E HN 0.399 nan 8.360 nan 0.000 0.510 234 K N -0.626 119.757 120.400 -0.029 0.000 2.424 234 K HA 0.235 4.547 4.320 -0.013 0.000 0.198 234 K C -0.109 176.465 176.600 -0.043 0.000 1.190 234 K CA 0.087 56.352 56.287 -0.035 0.000 0.935 234 K CB 1.298 33.773 32.500 -0.042 0.000 1.087 234 K HN -0.161 nan 8.250 nan 0.000 0.524 235 V N 3.909 123.796 119.914 -0.045 0.000 2.370 235 V HA 0.070 4.182 4.120 -0.013 0.000 0.283 235 V C 0.853 176.918 176.094 -0.048 0.000 1.023 235 V CA -0.439 61.827 62.300 -0.056 0.000 0.857 235 V CB 1.324 33.109 31.823 -0.063 0.000 0.985 235 V HN 0.302 nan 8.190 nan 0.000 0.443 236 Q N 3.396 123.165 119.800 -0.052 0.000 2.259 236 Q HA 0.139 4.471 4.340 -0.013 0.000 0.201 236 Q C 0.151 176.121 176.000 -0.051 0.000 0.938 236 Q CA 0.612 56.390 55.803 -0.042 0.000 0.872 236 Q CB 0.494 29.212 28.738 -0.034 0.000 0.971 236 Q HN 0.618 nan 8.270 nan 0.000 0.494 237 T N 1.242 115.746 114.554 -0.083 0.000 2.952 237 T HA 0.484 4.826 4.350 -0.013 0.000 0.305 237 T C -1.626 172.973 174.700 -0.168 0.000 1.064 237 T CA -0.729 61.304 62.100 -0.112 0.000 1.008 237 T CB 2.049 70.838 68.868 -0.132 0.000 1.078 237 T HN 0.220 nan 8.240 nan 0.000 0.459 238 L N 2.800 123.933 121.223 -0.150 0.000 2.277 238 L HA 0.535 4.868 4.340 -0.013 0.000 0.284 238 L C 0.005 176.640 176.870 -0.391 0.000 1.028 238 L CA -0.296 54.426 54.840 -0.197 0.000 0.835 238 L CB 0.710 42.762 42.059 -0.013 0.000 1.215 238 L HN 0.687 nan 8.230 nan 0.000 0.425 239 E N 4.109 124.034 120.200 -0.457 0.000 2.115 239 E HA 0.609 4.951 4.350 -0.013 0.000 0.282 239 E C -0.848 175.475 176.600 -0.460 0.000 0.987 239 E CA -0.601 55.529 56.400 -0.451 0.000 0.797 239 E CB 1.116 30.678 29.700 -0.230 0.000 1.086 239 E HN 0.785 nan 8.360 nan 0.000 0.397 240 A N 4.931 127.485 122.820 -0.445 0.000 2.309 240 A HA 0.410 4.722 4.320 -0.013 0.000 0.298 240 A C -1.336 176.239 177.584 -0.014 0.000 1.165 240 A CA -0.593 51.304 52.037 -0.233 0.000 0.821 240 A CB 0.474 19.456 19.000 -0.031 0.000 1.102 240 A HN 0.600 nan 8.150 nan 0.000 0.500 241 W N 2.470 123.684 121.300 -0.143 0.000 2.361 241 W HA 0.501 5.153 4.660 -0.013 0.000 0.314 241 W C -0.849 175.572 176.519 -0.165 0.000 1.041 241 W CA -1.033 56.198 57.345 -0.190 0.000 1.241 241 W CB 1.175 30.470 29.460 -0.276 0.000 1.279 241 W HN 0.430 nan 8.180 nan 0.000 0.436 242 V N 5.711 125.663 119.914 0.064 0.000 2.370 242 V HA 0.362 4.474 4.120 -0.013 0.000 0.279 242 V C 0.198 176.283 176.094 -0.015 0.000 1.029 242 V CA -0.921 61.390 62.300 0.019 0.000 0.870 242 V CB 1.171 33.005 31.823 0.018 0.000 0.984 242 V HN 0.176 nan 8.190 nan 0.000 0.451 243 I N 4.285 124.844 120.570 -0.018 0.000 2.312 243 I HA 0.369 4.531 4.170 -0.013 0.000 0.291 243 I C 0.718 176.857 176.117 0.036 0.000 1.031 243 I CA -0.215 61.072 61.300 -0.023 0.000 1.293 243 I CB -0.009 37.962 38.000 -0.048 0.000 1.403 243 I HN 0.654 nan 8.210 nan 0.000 0.484 244 H N 3.971 122.976 119.070 -0.108 0.000 2.355 244 H HA 0.314 4.863 4.556 -0.013 0.000 0.367 244 H C 1.080 176.397 175.328 -0.019 0.000 1.912 244 H CA 0.311 56.332 56.048 -0.045 0.000 1.424 244 H CB 0.419 30.177 29.762 -0.008 0.000 1.612 244 H HN 0.714 nan 8.280 nan 0.000 0.557 245 G N -0.632 108.246 108.800 0.130 0.000 3.428 245 G HA2 0.474 4.426 3.960 -0.013 0.000 0.344 245 G HA3 0.474 4.426 3.960 -0.013 0.000 0.344 245 G C 0.736 175.682 174.900 0.077 0.000 1.256 245 G CA 0.170 45.311 45.100 0.068 0.000 1.209 245 G HN 0.909 nan 8.290 nan 0.000 0.470 246 G N 0.892 109.735 108.800 0.072 0.000 2.574 246 G HA2 0.104 4.056 3.960 -0.013 0.000 0.301 246 G HA3 0.104 4.056 3.960 -0.013 0.000 0.301 246 G C 0.805 175.747 174.900 0.071 0.000 1.166 246 G CA 1.191 46.327 45.100 0.060 0.000 0.971 246 G HN 1.454 nan 8.290 nan 0.000 0.542 247 R N 0.154 120.689 120.500 0.059 0.000 2.602 247 R HA 0.991 5.323 4.340 -0.013 0.000 0.237 247 R C 1.223 177.566 176.300 0.073 0.000 1.219 247 R CA 1.531 57.665 56.100 0.057 0.000 1.121 247 R CB -1.161 nan 30.300 nan 0.000 1.408 247 R HN 2.850 nan 8.270 nan 0.000 0.559 248 E N -2.084 118.153 120.200 0.062 0.000 7.104 248 E HA 0.221 4.563 4.350 -0.013 0.000 0.195 248 E C -0.215 176.458 176.600 0.121 0.000 1.022 248 E CA 1.006 57.448 56.400 0.069 0.000 1.596 248 E CB -2.456 nan 29.700 nan 0.000 0.920 248 E HN 2.148 nan 8.360 nan 0.000 0.283 249 D N 1.821 122.279 120.400 0.096 0.000 2.489 249 D HA 0.494 5.126 4.640 -0.013 0.000 0.237 249 D C 0.795 177.204 176.300 0.182 0.000 1.212 249 D CA 0.401 54.489 54.000 0.146 0.000 1.058 249 D CB -0.458 nan 40.800 nan 0.000 1.098 249 D HN 1.715 nan 8.370 nan 0.000 0.509 250 S N 1.677 117.523 115.700 0.243 0.000 3.729 250 S HA 0.441 4.903 4.470 -0.013 0.000 0.235 250 S C 0.284 174.957 174.600 0.122 0.000 1.367 250 S CA -0.772 57.503 58.200 0.125 0.000 0.907 250 S CB -0.513 62.715 63.200 0.046 0.000 1.471 250 S HN 0.775 nan 8.310 nan 0.000 0.476 251 R N -0.619 119.987 120.500 0.177 0.000 1.198 251 R HA -0.176 4.156 4.340 -0.013 0.000 0.414 251 R C -0.796 175.635 176.300 0.218 0.000 1.352 251 R CA 0.538 56.736 56.100 0.162 0.000 1.314 251 R CB -1.588 28.758 30.300 0.078 0.000 3.677 251 R HN 0.545 nan 8.270 nan 0.000 0.487 252 D N 2.825 123.365 120.400 0.233 0.000 3.630 252 D HA -0.136 4.496 4.640 -0.013 0.000 0.263 252 D C 0.699 177.063 176.300 0.106 0.000 1.483 252 D CA 0.709 54.826 54.000 0.195 0.000 1.036 252 D CB 0.396 41.283 40.800 0.146 0.000 1.204 252 D HN 0.512 nan 8.370 nan 0.000 0.644 253 L N 2.963 124.230 121.223 0.072 0.000 2.551 253 L HA -0.112 4.221 4.340 -0.013 0.000 0.228 253 L C 2.394 179.285 176.870 0.035 0.000 1.153 253 L CA 0.034 54.870 54.840 -0.007 0.000 0.851 253 L CB 0.019 41.999 42.059 -0.130 0.000 0.959 253 L HN 0.512 nan 8.230 nan 0.000 0.451 254 c N -0.345 118.294 118.600 0.065 0.000 2.472 254 c HA -0.056 4.506 4.570 -0.013 0.000 0.278 254 c C 2.183 176.328 174.090 0.091 0.000 1.447 254 c CA 0.180 56.567 56.329 0.097 0.000 1.773 254 c CB -0.601 41.974 42.510 0.108 0.000 1.793 254 c HN 0.504 nan 8.230 nan 0.000 0.544 255 Q N 0.625 120.465 119.800 0.067 0.000 2.247 255 Q HA 0.118 4.450 4.340 -0.013 0.000 0.205 255 Q C 0.068 176.090 176.000 0.037 0.000 0.896 255 Q CA 0.244 56.079 55.803 0.052 0.000 0.950 255 Q CB -0.239 28.529 28.738 0.049 0.000 1.054 255 Q HN 0.672 nan 8.270 nan 0.000 0.482 256 D N 2.027 122.450 120.400 0.038 0.000 2.389 256 D HA 0.011 4.643 4.640 -0.013 0.000 0.247 256 D C -1.427 174.890 176.300 0.029 0.000 1.128 256 D CA -1.683 52.336 54.000 0.031 0.000 0.884 256 D CB 1.786 42.607 40.800 0.035 0.000 1.194 256 D HN -0.064 nan 8.370 nan 0.000 0.441 257 P HA -0.214 nan 4.420 nan 0.000 0.215 257 P C 1.244 178.565 177.300 0.035 0.000 1.163 257 P CA 2.003 65.116 63.100 0.022 0.000 0.894 257 P CB -0.253 31.460 31.700 0.023 0.000 0.791 258 T N -1.473 113.122 114.554 0.069 0.000 2.833 258 T HA -0.104 4.238 4.350 -0.013 0.000 0.269 258 T C 1.957 176.744 174.700 0.145 0.000 1.054 258 T CA 0.890 63.078 62.100 0.146 0.000 1.135 258 T CB -0.856 68.112 68.868 0.166 0.000 0.869 258 T HN -0.042 nan 8.240 nan 0.000 0.466 259 I N 1.354 121.962 120.570 0.064 0.000 2.202 259 I HA -0.071 4.091 4.170 -0.013 0.000 0.242 259 I C 2.531 178.530 176.117 -0.196 0.000 1.091 259 I CA 1.242 62.522 61.300 -0.033 0.000 1.368 259 I CB -0.764 37.273 38.000 0.060 0.000 1.058 259 I HN 0.209 nan 8.210 nan 0.000 0.410 260 K N 0.635 120.972 120.400 -0.106 0.000 2.211 260 K HA -0.211 4.101 4.320 -0.013 0.000 0.204 260 K C 1.873 178.375 176.600 -0.164 0.000 1.047 260 K CA 1.017 57.224 56.287 -0.134 0.000 0.935 260 K CB -0.190 32.277 32.500 -0.055 0.000 0.728 260 K HN 0.488 nan 8.250 nan 0.000 0.452 261 E N 0.877 121.014 120.200 -0.105 0.000 2.016 261 E HA -0.160 4.182 4.350 -0.013 0.000 0.190 261 E C 2.093 178.572 176.600 -0.202 0.000 0.985 261 E CA 0.585 56.945 56.400 -0.067 0.000 0.802 261 E CB -0.075 29.674 29.700 0.082 0.000 0.762 261 E HN 0.085 nan 8.360 nan 0.000 0.448 262 L N 2.049 123.044 121.223 -0.380 0.000 2.021 262 L HA -0.270 4.062 4.340 -0.013 0.000 0.215 262 L C 2.291 178.710 176.870 -0.752 0.000 1.074 262 L CA 2.589 56.910 54.840 -0.864 0.000 0.760 262 L CB -0.736 40.547 42.059 -1.293 0.000 0.889 262 L HN 0.300 nan 8.230 nan 0.000 0.433 263 E N -0.866 118.784 120.200 -0.916 0.000 2.048 263 E HA -0.306 4.036 4.350 -0.013 0.000 0.202 263 E C 2.227 178.564 176.600 -0.438 0.000 1.021 263 E CA 1.818 57.634 56.400 -0.973 0.000 0.825 263 E CB -0.451 28.790 29.700 -0.766 0.000 0.756 263 E HN 0.567 nan 8.360 nan 0.000 0.454 264 S N -0.743 114.782 115.700 -0.292 0.000 2.474 264 S HA -0.056 4.406 4.470 -0.013 0.000 0.235 264 S C 1.748 176.266 174.600 -0.136 0.000 0.997 264 S CA 0.564 58.667 58.200 -0.162 0.000 0.949 264 S CB -0.181 62.955 63.200 -0.107 0.000 0.766 264 S HN 0.269 nan 8.310 nan 0.000 0.517 265 I N 1.216 121.674 120.570 -0.185 0.000 2.188 265 I HA -0.119 4.043 4.170 -0.013 0.000 0.237 265 I C 2.097 178.131 176.117 -0.138 0.000 1.073 265 I CA 1.067 62.280 61.300 -0.145 0.000 1.359 265 I CB -0.398 37.491 38.000 -0.184 0.000 1.083 265 I HN 0.346 nan 8.210 nan 0.000 0.412 266 I N -1.212 119.249 120.570 -0.182 0.000 2.454 266 I HA -0.159 4.003 4.170 -0.013 0.000 0.254 266 I C 2.311 178.396 176.117 -0.054 0.000 1.156 266 I CA 1.407 62.643 61.300 -0.106 0.000 1.433 266 I CB -0.863 37.105 38.000 -0.054 0.000 1.082 266 I HN -0.013 nan 8.210 nan 0.000 0.432 267 S N 0.890 116.551 115.700 -0.065 0.000 2.382 267 S HA -0.146 4.316 4.470 -0.013 0.000 0.228 267 S C 1.931 176.513 174.600 -0.030 0.000 1.027 267 S CA 1.477 59.656 58.200 -0.035 0.000 0.991 267 S CB -0.323 62.848 63.200 -0.047 0.000 0.823 267 S HN 0.394 nan 8.310 nan 0.000 0.469 268 K N 1.368 121.745 120.400 -0.039 0.000 2.148 268 K HA 0.119 4.431 4.320 -0.013 0.000 0.204 268 K C 1.801 178.392 176.600 -0.015 0.000 1.050 268 K CA 0.776 57.050 56.287 -0.023 0.000 0.942 268 K CB -0.052 32.437 32.500 -0.019 0.000 0.724 268 K HN 0.217 nan 8.250 nan 0.000 0.446 269 R N 0.483 120.971 120.500 -0.020 0.000 2.319 269 R HA 0.079 4.411 4.340 -0.013 0.000 0.204 269 R C -0.183 176.109 176.300 -0.014 0.000 0.954 269 R CA 0.184 56.276 56.100 -0.013 0.000 1.066 269 R CB -0.579 29.709 30.300 -0.020 0.000 0.991 269 R HN 0.333 nan 8.270 nan 0.000 0.486 270 N N 0.936 119.628 118.700 -0.013 0.000 2.727 270 N HA -0.186 4.546 4.740 -0.013 0.000 0.251 270 N C -1.205 174.300 175.510 -0.009 0.000 1.040 270 N CA 0.123 53.168 53.050 -0.009 0.000 0.712 270 N CB -0.533 37.949 38.487 -0.008 0.000 0.912 270 N HN 0.217 nan 8.380 nan 0.000 0.545 271 I N 1.755 122.322 120.570 -0.006 0.000 2.498 271 I HA 0.155 4.317 4.170 -0.013 0.000 0.290 271 I C 0.324 176.454 176.117 0.022 0.000 1.032 271 I CA -0.706 60.593 61.300 -0.003 0.000 1.073 271 I CB 1.891 39.884 38.000 -0.011 0.000 1.251 271 I HN 0.136 nan 8.210 nan 0.000 0.426 272 Q N 4.273 124.082 119.800 0.016 0.000 2.349 272 Q HA 0.145 4.477 4.340 -0.013 0.000 0.287 272 Q C -1.086 174.960 176.000 0.076 0.000 1.044 272 Q CA 0.493 56.318 55.803 0.037 0.000 0.918 272 Q CB 0.886 29.627 28.738 0.005 0.000 1.242 272 Q HN 0.398 nan 8.270 nan 0.000 0.405 273 F N 1.569 121.489 119.950 -0.049 0.000 2.426 273 F HA 0.374 4.893 4.527 -0.013 0.000 0.348 273 F C -0.422 175.359 175.800 -0.032 0.000 1.124 273 F CA -0.421 57.547 58.000 -0.054 0.000 1.008 273 F CB 1.492 40.454 39.000 -0.064 0.000 1.139 273 F HN 0.420 nan 8.300 nan 0.000 0.452 274 S N 5.610 120.922 115.700 -0.646 0.000 2.568 274 S HA 0.757 5.219 4.470 -0.013 0.000 0.302 274 S C -1.341 172.813 174.600 -0.742 0.000 1.082 274 S CA -0.456 57.470 58.200 -0.458 0.000 1.009 274 S CB 1.295 64.363 63.200 -0.220 0.000 1.069 274 S HN 0.884 nan 8.310 nan 0.000 0.500 275 c N 4.638 123.051 118.600 -0.312 0.000 2.609 275 c HA 0.808 5.370 4.570 -0.013 0.000 0.313 275 c C -1.501 172.591 174.090 0.003 0.000 1.175 275 c CA -0.573 55.662 56.329 -0.157 0.000 1.434 275 c CB 1.001 43.547 42.510 0.060 0.000 2.005 275 c HN 0.935 nan 8.230 nan 0.000 0.471 276 K N 3.775 124.215 120.400 0.066 0.000 2.435 276 K HA 0.466 4.778 4.320 -0.013 0.000 0.251 276 K C -1.207 175.346 176.600 -0.079 0.000 0.954 276 K CA -0.557 55.742 56.287 0.019 0.000 0.820 276 K CB 1.874 34.396 32.500 0.037 0.000 1.292 276 K HN 0.701 nan 8.250 nan 0.000 0.436 277 N N 2.153 120.716 118.700 -0.229 0.000 2.457 277 N HA 0.276 5.008 4.740 -0.013 0.000 0.250 277 N C -0.517 174.573 175.510 -0.698 0.000 0.982 277 N CA -0.439 52.323 53.050 -0.479 0.000 0.941 277 N CB 0.980 38.971 38.487 -0.827 0.000 1.120 277 N HN 0.357 nan 8.380 nan 0.000 0.505 278 I N 3.536 123.769 120.570 -0.562 0.000 2.329 278 I HA 0.051 4.214 4.170 -0.013 0.000 0.295 278 I C 0.827 176.625 176.117 -0.532 0.000 1.109 278 I CA -0.097 60.854 61.300 -0.582 0.000 1.297 278 I CB -0.023 37.524 38.000 -0.755 0.000 1.433 278 I HN 0.461 nan 8.210 nan 0.000 0.509 279 Y N 4.782 124.837 120.300 -0.409 0.000 2.144 279 Y HA 0.067 4.609 4.550 -0.013 0.000 0.279 279 Y C 2.050 177.816 175.900 -0.223 0.000 1.099 279 Y CA 1.062 58.839 58.100 -0.538 0.000 1.087 279 Y CB -0.476 37.726 38.460 -0.429 0.000 1.007 279 Y HN 0.408 nan 8.280 nan 0.000 0.482 280 R N 2.155 122.690 120.500 0.059 0.000 2.325 280 R HA 0.222 4.554 4.340 -0.013 0.000 0.323 280 R C -2.411 173.934 176.300 0.075 0.000 1.177 280 R CA -1.449 54.686 56.100 0.058 0.000 1.018 280 R CB -1.385 nan 30.300 nan 0.000 1.070 280 R HN 0.202 nan 8.270 nan 0.000 0.495 281 P HA -0.162 nan 4.420 nan 0.000 0.218 281 P C 0.168 177.562 177.300 0.156 0.000 1.148 281 P CA 0.991 64.152 63.100 0.101 0.000 0.822 281 P CB 0.452 32.187 31.700 0.058 0.000 0.784 282 D N -0.317 120.141 120.400 0.096 0.000 2.078 282 D HA -0.153 4.479 4.640 -0.013 0.000 0.193 282 D C 1.867 178.208 176.300 0.067 0.000 0.990 282 D CA 1.395 55.437 54.000 0.070 0.000 0.827 282 D CB -0.562 40.265 40.800 0.044 0.000 0.975 282 D HN 0.049 nan 8.370 nan 0.000 0.451 283 K N -0.314 120.129 120.400 0.070 0.000 2.097 283 K HA -0.050 4.262 4.320 -0.013 0.000 0.205 283 K C 1.812 178.456 176.600 0.072 0.000 1.050 283 K CA 0.286 56.605 56.287 0.053 0.000 0.938 283 K CB -0.491 32.036 32.500 0.045 0.000 0.718 283 K HN 0.052 nan 8.250 nan 0.000 0.442 284 F N 1.278 121.209 119.950 -0.031 0.000 2.043 284 F HA -0.272 4.248 4.527 -0.013 0.000 0.297 284 F C 1.594 177.387 175.800 -0.011 0.000 1.118 284 F CA 1.668 59.642 58.000 -0.044 0.000 1.202 284 F CB -0.571 38.387 39.000 -0.069 0.000 0.965 284 F HN -0.061 nan 8.300 nan 0.000 0.482 285 L N -0.342 120.844 121.223 -0.062 0.000 2.079 285 L HA -0.280 4.052 4.340 -0.013 0.000 0.210 285 L C 2.574 179.351 176.870 -0.156 0.000 1.081 285 L CA 1.437 56.192 54.840 -0.141 0.000 0.752 285 L CB -0.719 41.345 42.059 0.009 0.000 0.896 285 L HN 0.235 nan 8.230 nan 0.000 0.433 286 Q N -0.674 119.072 119.800 -0.091 0.000 2.030 286 Q HA -0.224 4.108 4.340 -0.013 0.000 0.204 286 Q C 2.387 178.317 176.000 -0.116 0.000 0.986 286 Q CA 2.259 58.014 55.803 -0.081 0.000 0.843 286 Q CB -0.799 27.914 28.738 -0.042 0.000 0.904 286 Q HN 0.536 nan 8.270 nan 0.000 0.420 287 c N -1.028 117.490 118.600 -0.137 0.000 2.429 287 c HA -0.069 4.494 4.570 -0.013 0.000 0.277 287 c C 2.609 176.585 174.090 -0.191 0.000 1.262 287 c CA 0.619 56.865 56.329 -0.139 0.000 1.733 287 c CB -1.023 41.418 42.510 -0.115 0.000 2.010 287 c HN 0.329 nan 8.230 nan 0.000 0.483 288 V N 1.052 120.781 119.914 -0.309 0.000 2.343 288 V HA -0.251 3.861 4.120 -0.013 0.000 0.247 288 V C 2.485 178.433 176.094 -0.243 0.000 1.051 288 V CA 2.053 64.154 62.300 -0.332 0.000 1.036 288 V CB -0.703 30.818 31.823 -0.503 0.000 0.654 288 V HN 0.551 nan 8.190 nan 0.000 0.451 289 K N 0.892 121.169 120.400 -0.205 0.000 2.025 289 K HA -0.074 4.238 4.320 -0.013 0.000 0.207 289 K C 1.069 177.601 176.600 -0.114 0.000 1.049 289 K CA 1.444 57.642 56.287 -0.148 0.000 0.933 289 K CB -0.223 32.206 32.500 -0.117 0.000 0.714 289 K HN 0.642 nan 8.250 nan 0.000 0.438 290 N N 0.657 119.297 118.700 -0.101 0.000 2.569 290 N HA 0.328 5.060 4.740 -0.013 0.000 0.254 290 N C -2.464 173.002 175.510 -0.073 0.000 1.004 290 N CA -1.037 51.968 53.050 -0.076 0.000 0.904 290 N CB 1.068 39.519 38.487 -0.059 0.000 1.165 290 N HN 0.110 nan 8.380 nan 0.000 0.513 291 P HA 0.530 nan 4.420 nan 0.000 0.268 291 P C 0.413 177.688 177.300 -0.041 0.000 1.205 291 P CA 1.403 64.470 63.100 -0.054 0.000 0.771 291 P CB -0.368 nan 31.700 nan 0.000 0.858 292 E N -0.275 119.905 120.200 -0.034 0.000 2.560 292 E HA 0.225 4.567 4.350 -0.013 0.000 0.158 292 E C -0.085 176.498 176.600 -0.028 0.000 1.709 292 E CA 1.587 57.971 56.400 -0.026 0.000 0.653 292 E CB -2.512 nan 29.700 nan 0.000 1.090 292 E HN 1.716 nan 8.360 nan 0.000 0.355 293 D N -1.832 118.551 120.400 -0.030 0.000 2.842 293 D HA 0.869 5.501 4.640 -0.013 0.000 0.178 293 D C 0.289 176.572 176.300 -0.030 0.000 1.244 293 D CA 1.452 55.435 54.000 -0.029 0.000 1.403 293 D CB -0.948 nan 40.800 nan 0.000 1.293 293 D HN 2.244 nan 8.370 nan 0.000 0.680 294 S N -1.381 114.305 115.700 -0.023 0.000 2.835 294 S HA 0.830 5.292 4.470 -0.013 0.000 0.293 294 S C 1.617 176.207 174.600 -0.016 0.000 1.166 294 S CA 0.809 58.997 58.200 -0.020 0.000 1.433 294 S CB -0.871 nan 63.200 nan 0.000 1.264 294 S HN 1.782 nan 8.310 nan 0.000 0.388 295 S N -0.388 115.304 115.700 -0.013 0.000 2.524 295 S HA 0.451 4.913 4.470 -0.013 0.000 0.216 295 S C 1.350 175.944 174.600 -0.011 0.000 0.987 295 S CA 1.382 59.574 58.200 -0.013 0.000 0.909 295 S CB -1.135 nan 63.200 nan 0.000 0.781 295 S HN 2.034 nan 8.310 nan 0.000 0.521 296 c N 0.000 118.594 118.600 -0.010 0.000 2.653 296 c HA 0.000 4.562 4.570 -0.013 0.000 0.325 296 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 296 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568