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 1yh3_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFA TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK 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 0.000 176.194 176.300 -0.176 0.000 0.893 45 R CA 0.000 55.896 56.100 -0.341 0.000 0.921 45 R CB 0.000 29.895 30.300 -0.675 0.000 0.687 46 W N 2.213 123.509 121.300 -0.007 0.000 3.278 46 W HA 0.284 4.947 4.660 0.005 0.000 0.308 46 W C 0.282 176.794 176.519 -0.012 0.000 1.253 46 W CA -0.391 56.950 57.345 -0.006 0.000 1.759 46 W CB 0.212 29.669 29.460 -0.005 0.000 1.093 46 W HN 0.233 nan 8.180 nan 0.000 0.648 47 R N 1.304 121.599 120.500 -0.342 0.000 2.599 47 R HA 0.514 4.859 4.340 0.008 0.000 0.295 47 R C -0.639 175.555 176.300 -0.175 0.000 0.963 47 R CA -0.698 55.296 56.100 -0.177 0.000 0.883 47 R CB 1.388 31.577 30.300 -0.186 0.000 1.171 47 R HN 0.137 nan 8.270 nan 0.000 0.450 48 Q N 0.942 120.679 119.800 -0.104 0.000 2.222 48 Q HA 0.204 4.549 4.340 0.008 0.000 0.252 48 Q C 0.391 176.264 176.000 -0.211 0.000 0.926 48 Q CA -0.537 55.196 55.803 -0.115 0.000 0.899 48 Q CB 2.127 30.847 28.738 -0.030 0.000 1.250 48 Q HN 0.668 nan 8.270 nan 0.000 0.441 49 T N 0.595 114.945 114.554 -0.340 0.000 2.746 49 T HA -0.118 4.237 4.350 0.008 0.000 0.267 49 T C -0.069 174.127 174.700 -0.840 0.000 1.039 49 T CA 1.375 63.028 62.100 -0.745 0.000 1.142 49 T CB 0.007 68.231 68.868 -1.073 0.000 0.866 49 T HN 0.476 nan 8.240 nan 0.000 0.444 50 W N -0.894 120.392 121.300 -0.023 0.000 2.967 50 W HA 0.558 5.222 4.660 0.007 0.000 0.342 50 W C 1.124 177.637 176.519 -0.009 0.000 1.162 50 W CA -0.918 56.416 57.345 -0.019 0.000 1.085 50 W CB 1.203 30.645 29.460 -0.030 0.000 1.460 50 W HN -0.352 nan 8.180 nan 0.000 0.584 51 S N -0.183 115.693 115.700 0.292 0.000 2.503 51 S HA 0.175 4.650 4.470 0.008 0.000 0.217 51 S C 0.595 175.269 174.600 0.123 0.000 0.999 51 S CA 0.242 58.537 58.200 0.158 0.000 0.914 51 S CB -0.073 63.202 63.200 0.126 0.000 0.782 51 S HN 0.526 nan 8.310 nan 0.000 0.520 52 G N 2.184 111.059 108.800 0.125 0.000 2.511 52 G HA2 0.521 4.486 3.960 0.008 0.000 0.316 52 G HA3 0.521 4.486 3.960 0.008 0.000 0.316 52 G C -3.019 171.914 174.900 0.055 0.000 1.210 52 G CA -1.660 43.478 45.100 0.062 0.000 0.969 52 G HN 0.019 nan 8.290 nan 0.000 0.492 53 P HA 0.161 nan 4.420 nan 0.000 0.267 53 P C 0.660 177.969 177.300 0.016 0.000 1.200 53 P CA 0.032 63.149 63.100 0.028 0.000 0.772 53 P CB 0.644 32.353 31.700 0.015 0.000 0.855 54 G N 1.515 110.342 108.800 0.045 0.000 2.621 54 G HA2 0.240 4.204 3.960 0.008 0.000 0.271 54 G HA3 0.240 4.204 3.960 0.008 0.000 0.271 54 G C -0.456 174.446 174.900 0.002 0.000 1.236 54 G CA -0.343 44.781 45.100 0.041 0.000 0.958 54 G HN 0.416 nan 8.290 nan 0.000 0.512 55 T N 1.065 115.587 114.554 -0.054 0.000 2.933 55 T HA 0.165 4.520 4.350 0.008 0.000 0.306 55 T C 0.857 175.639 174.700 0.137 0.000 1.045 55 T CA 0.395 62.428 62.100 -0.112 0.000 1.143 55 T CB 0.185 68.856 68.868 -0.329 0.000 1.003 55 T HN 0.478 nan 8.240 nan 0.000 0.540 56 T N 4.646 119.275 114.554 0.126 0.000 2.934 56 T HA 0.058 4.413 4.350 0.008 0.000 0.306 56 T C 0.745 175.638 174.700 0.323 0.000 1.042 56 T CA -0.192 62.038 62.100 0.218 0.000 1.145 56 T CB 0.274 69.290 68.868 0.248 0.000 0.982 56 T HN 0.479 nan 8.240 nan 0.000 0.544 57 K N 2.489 123.014 120.400 0.208 0.000 2.578 57 K HA -0.137 4.187 4.320 0.008 0.000 0.279 57 K C 0.573 177.240 176.600 0.111 0.000 0.983 57 K CA 0.482 56.825 56.287 0.093 0.000 1.078 57 K CB 0.123 32.640 32.500 0.029 0.000 0.852 57 K HN 0.599 nan 8.250 nan 0.000 0.490 58 R N 2.023 122.542 120.500 0.031 0.000 3.627 58 R HA -0.277 4.068 4.340 0.008 0.000 0.281 58 R C 0.763 177.113 176.300 0.084 0.000 1.140 58 R CA 0.706 56.827 56.100 0.035 0.000 0.761 58 R CB -2.340 27.934 30.300 -0.042 0.000 1.181 58 R HN 0.658 nan 8.270 nan 0.000 0.472 59 F N 1.500 121.505 119.950 0.092 0.000 2.087 59 F HA -0.164 4.368 4.527 0.008 0.000 0.299 59 F C -0.677 174.935 175.800 -0.313 0.000 1.100 59 F CA 1.925 59.907 58.000 -0.030 0.000 1.226 59 F CB -0.624 38.434 39.000 0.097 0.000 0.983 59 F HN 0.039 nan 8.300 nan 0.000 0.479 60 P HA -0.153 nan 4.420 nan 0.000 0.215 60 P C 1.246 177.984 177.300 -0.936 0.000 1.157 60 P CA 2.190 64.589 63.100 -1.167 0.000 0.863 60 P CB -0.059 31.321 31.700 -0.533 0.000 0.787 61 E N -0.947 118.965 120.200 -0.480 0.000 2.085 61 E HA -0.157 4.198 4.350 0.008 0.000 0.194 61 E C 1.964 178.350 176.600 -0.356 0.000 0.994 61 E CA 1.746 57.937 56.400 -0.350 0.000 0.801 61 E CB -1.353 28.227 29.700 -0.199 0.000 0.743 61 E HN 0.215 nan 8.360 nan 0.000 0.453 62 T N 0.327 114.664 114.554 -0.362 0.000 2.674 62 T HA -0.126 4.229 4.350 0.008 0.000 0.265 62 T C 2.045 176.516 174.700 -0.382 0.000 1.039 62 T CA 1.358 63.275 62.100 -0.305 0.000 1.150 62 T CB -0.336 68.400 68.868 -0.221 0.000 0.864 62 T HN -0.023 nan 8.240 nan 0.000 0.427 63 V N 1.558 121.088 119.914 -0.640 0.000 2.407 63 V HA -0.108 4.017 4.120 0.008 0.000 0.248 63 V C 2.402 178.302 176.094 -0.322 0.000 1.055 63 V CA 1.192 63.161 62.300 -0.552 0.000 1.049 63 V CB -0.660 30.653 31.823 -0.850 0.000 0.662 63 V HN 0.300 nan 8.190 nan 0.000 0.455 64 L N 0.844 121.818 121.223 -0.416 0.000 2.046 64 L HA -0.057 4.287 4.340 0.008 0.000 0.208 64 L C 2.464 179.259 176.870 -0.125 0.000 1.077 64 L CA 2.340 57.038 54.840 -0.235 0.000 0.747 64 L CB -1.002 40.876 42.059 -0.302 0.000 0.896 64 L HN 0.228 nan 8.230 nan 0.000 0.432 65 A N -0.593 122.143 122.820 -0.140 0.000 1.902 65 A HA -0.210 4.115 4.320 0.008 0.000 0.217 65 A C 2.404 179.991 177.584 0.006 0.000 1.181 65 A CA 1.653 53.651 52.037 -0.065 0.000 0.623 65 A CB -0.522 18.431 19.000 -0.078 0.000 0.818 65 A HN 0.478 nan 8.150 nan 0.000 0.443 66 R N -1.274 119.229 120.500 0.005 0.000 2.105 66 R HA -0.166 4.178 4.340 0.008 0.000 0.239 66 R C 2.330 178.760 176.300 0.216 0.000 1.135 66 R CA 1.475 57.671 56.100 0.161 0.000 0.967 66 R CB -0.801 29.544 30.300 0.076 0.000 0.861 66 R HN 0.678 nan 8.270 nan 0.000 0.442 67 c N 0.041 118.698 118.600 0.096 0.000 2.466 67 c HA 0.013 4.588 4.570 0.008 0.000 0.278 67 c C 2.574 176.719 174.090 0.092 0.000 1.288 67 c CA 0.297 56.688 56.329 0.104 0.000 1.722 67 c CB -0.660 41.888 42.510 0.064 0.000 2.017 67 c HN 0.280 nan 8.230 nan 0.000 0.488 68 V N 1.428 121.375 119.914 0.056 0.000 2.282 68 V HA -0.229 3.896 4.120 0.008 0.000 0.249 68 V C 2.809 178.931 176.094 0.047 0.000 1.057 68 V CA 2.157 64.482 62.300 0.041 0.000 1.032 68 V CB -0.743 31.092 31.823 0.020 0.000 0.645 68 V HN 0.517 nan 8.190 nan 0.000 0.447 69 K N -1.178 119.265 120.400 0.071 0.000 2.057 69 K HA -0.205 4.120 4.320 0.008 0.000 0.207 69 K C 2.142 178.718 176.600 -0.039 0.000 1.049 69 K CA 1.861 58.182 56.287 0.058 0.000 0.931 69 K CB -0.385 32.200 32.500 0.142 0.000 0.714 69 K HN 0.603 nan 8.250 nan 0.000 0.440 70 Y N 1.820 122.005 120.300 -0.192 0.000 2.089 70 Y HA -0.298 4.257 4.550 0.008 0.000 0.282 70 Y C 2.590 178.335 175.900 -0.258 0.000 1.139 70 Y CA 2.796 60.611 58.100 -0.476 0.000 1.123 70 Y CB -0.637 37.555 38.460 -0.447 0.000 0.980 70 Y HN 0.251 nan 8.280 nan 0.000 0.493 71 T N -0.870 113.713 114.554 0.050 0.000 2.665 71 T HA -0.322 4.033 4.350 0.008 0.000 0.268 71 T C 1.443 176.145 174.700 0.004 0.000 1.035 71 T CA 1.809 63.931 62.100 0.037 0.000 1.151 71 T CB -0.802 68.091 68.868 0.042 0.000 0.862 71 T HN 0.688 nan 8.240 nan 0.000 0.438 72 E N 0.577 120.774 120.200 -0.006 0.000 2.502 72 E HA 0.213 4.568 4.350 0.008 0.000 0.194 72 E C 1.833 178.428 176.600 -0.008 0.000 1.062 72 E CA 0.272 56.672 56.400 -0.001 0.000 0.867 72 E CB -0.321 29.382 29.700 0.004 0.000 0.888 72 E HN 0.618 nan 8.360 nan 0.000 0.510 73 I N -0.362 120.192 120.570 -0.027 0.000 3.445 73 I HA 0.058 4.232 4.170 0.008 0.000 0.288 73 I C 0.219 176.379 176.117 0.072 0.000 1.198 73 I CA -0.126 61.180 61.300 0.009 0.000 1.417 73 I CB 0.361 38.356 38.000 -0.009 0.000 1.205 73 I HN 0.106 nan 8.210 nan 0.000 0.448 74 H N 1.841 120.778 119.070 -0.222 0.000 2.788 74 H HA 0.210 4.771 4.556 0.008 0.000 0.254 74 H C -1.900 173.389 175.328 -0.066 0.000 1.541 74 H CA -2.580 53.359 56.048 -0.182 0.000 1.295 74 H CB 0.126 29.673 29.762 -0.359 0.000 1.592 74 H HN -0.013 nan 8.280 nan 0.000 0.545 75 P HA -0.137 nan 4.420 nan 0.000 0.226 75 P C 0.760 178.110 177.300 0.082 0.000 1.146 75 P CA 0.979 64.110 63.100 0.051 0.000 0.773 75 P CB 0.351 32.067 31.700 0.027 0.000 0.772 76 E N -0.940 119.321 120.200 0.101 0.000 2.204 76 E HA -0.088 4.266 4.350 0.008 0.000 0.195 76 E C 1.207 177.930 176.600 0.205 0.000 0.990 76 E CA 0.867 57.352 56.400 0.142 0.000 0.821 76 E CB -0.410 29.374 29.700 0.140 0.000 0.750 76 E HN 0.260 nan 8.360 nan 0.000 0.477 77 M N 0.253 119.930 119.600 0.129 0.000 2.496 77 M HA 0.195 4.680 4.480 0.008 0.000 0.330 77 M C 0.508 176.754 176.300 -0.091 0.000 1.133 77 M CA 0.043 55.313 55.300 -0.050 0.000 0.964 77 M CB 0.643 33.263 32.600 0.033 0.000 1.401 77 M HN -0.033 nan 8.290 nan 0.000 0.520 78 R N 0.892 121.416 120.500 0.040 0.000 2.377 78 R HA -0.067 4.277 4.340 0.008 0.000 0.207 78 R C 0.993 177.341 176.300 0.079 0.000 1.075 78 R CA 0.640 56.769 56.100 0.048 0.000 1.035 78 R CB -1.017 29.322 30.300 0.065 0.000 0.857 78 R HN 0.581 nan 8.270 nan 0.000 0.475 79 H N -1.509 117.596 119.070 0.059 0.000 2.638 79 H HA 0.342 4.903 4.556 0.008 0.000 0.293 79 H C -0.944 174.417 175.328 0.055 0.000 1.316 79 H CA -0.294 55.785 56.048 0.051 0.000 1.099 79 H CB -0.119 29.671 29.762 0.047 0.000 1.515 79 H HN -0.239 nan 8.280 nan 0.000 0.505 80 V N 1.933 121.810 119.914 -0.062 0.000 2.569 80 V HA 0.050 4.175 4.120 0.008 0.000 0.301 80 V C -0.568 175.533 176.094 0.012 0.000 1.044 80 V CA -0.855 61.415 62.300 -0.051 0.000 0.874 80 V CB 2.096 33.850 31.823 -0.114 0.000 1.002 80 V HN 0.459 nan 8.190 nan 0.000 0.424 81 D N 3.186 123.607 120.400 0.035 0.000 2.325 81 D HA 0.151 4.796 4.640 0.008 0.000 0.251 81 D C 0.943 177.270 176.300 0.046 0.000 1.196 81 D CA -0.000 54.023 54.000 0.039 0.000 0.866 81 D CB 1.627 42.452 40.800 0.042 0.000 1.101 81 D HN 0.550 nan 8.370 nan 0.000 0.476 82 c N 3.015 121.643 118.600 0.047 0.000 2.446 82 c HA -0.087 4.488 4.570 0.008 0.000 0.279 82 c C 2.291 176.438 174.090 0.096 0.000 1.366 82 c CA 0.327 56.694 56.329 0.063 0.000 1.763 82 c CB -0.591 41.947 42.510 0.047 0.000 1.929 82 c HN 0.702 nan 8.230 nan 0.000 0.509 83 Q N 1.606 121.457 119.800 0.085 0.000 2.050 83 Q HA -0.121 4.224 4.340 0.008 0.000 0.202 83 Q C 2.218 178.290 176.000 0.120 0.000 0.980 83 Q CA 2.347 58.221 55.803 0.118 0.000 0.840 83 Q CB -0.480 28.310 28.738 0.085 0.000 0.898 83 Q HN 0.603 nan 8.270 nan 0.000 0.424 84 S N -0.592 115.154 115.700 0.076 0.000 2.370 84 S HA -0.138 4.337 4.470 0.008 0.000 0.226 84 S C 1.980 176.617 174.600 0.061 0.000 1.033 84 S CA 1.285 59.516 58.200 0.051 0.000 1.011 84 S CB -0.544 62.680 63.200 0.039 0.000 0.852 84 S HN 0.272 nan 8.310 nan 0.000 0.457 85 V N 1.411 121.380 119.914 0.091 0.000 2.332 85 V HA -0.215 3.910 4.120 0.008 0.000 0.248 85 V C 1.953 178.160 176.094 0.188 0.000 1.055 85 V CA 1.792 64.162 62.300 0.118 0.000 1.038 85 V CB -0.728 31.161 31.823 0.110 0.000 0.651 85 V HN 0.727 nan 8.190 nan 0.000 0.450 86 W N 1.047 122.363 121.300 0.027 0.000 2.379 86 W HA -0.189 4.476 4.660 0.008 0.000 0.307 86 W C 2.223 178.762 176.519 0.033 0.000 1.200 86 W CA 1.747 59.094 57.345 0.004 0.000 1.297 86 W CB -0.290 29.127 29.460 -0.071 0.000 1.140 86 W HN 0.325 nan 8.180 nan 0.000 0.507 87 D N 0.866 121.128 120.400 -0.229 0.000 2.126 87 D HA -0.228 4.417 4.640 0.008 0.000 0.190 87 D C 2.302 178.433 176.300 -0.281 0.000 1.001 87 D CA 2.550 56.367 54.000 -0.305 0.000 0.841 87 D CB -0.877 39.859 40.800 -0.108 0.000 0.949 87 D HN 0.208 nan 8.370 nan 0.000 0.446 88 A N -0.200 122.541 122.820 -0.131 0.000 2.019 88 A HA -0.158 4.167 4.320 0.008 0.000 0.219 88 A C 2.022 179.579 177.584 -0.045 0.000 1.164 88 A CA 0.829 52.817 52.037 -0.081 0.000 0.644 88 A CB -0.622 18.366 19.000 -0.020 0.000 0.805 88 A HN 0.203 nan 8.150 nan 0.000 0.449 89 F N 0.814 120.638 119.950 -0.209 0.000 2.118 89 F HA -0.006 4.526 4.527 0.008 0.000 0.293 89 F C 2.218 177.876 175.800 -0.236 0.000 1.102 89 F CA 1.576 59.507 58.000 -0.115 0.000 1.247 89 F CB -0.500 38.449 39.000 -0.084 0.000 1.017 89 F HN 0.291 nan 8.300 nan 0.000 0.475 90 K N -0.020 120.101 120.400 -0.465 0.000 2.103 90 K HA -0.108 4.217 4.320 0.008 0.000 0.207 90 K C 2.232 178.437 176.600 -0.659 0.000 1.048 90 K CA 1.677 57.447 56.287 -0.862 0.000 0.930 90 K CB -0.970 30.662 32.500 -1.446 0.000 0.716 90 K HN 0.329 nan 8.250 nan 0.000 0.444 91 G N 0.356 108.903 108.800 -0.422 0.000 2.462 91 G HA2 -0.261 3.704 3.960 0.008 0.000 0.220 91 G HA3 -0.261 3.704 3.960 0.008 0.000 0.220 91 G C 1.560 176.306 174.900 -0.255 0.000 1.121 91 G CA 0.834 45.753 45.100 -0.301 0.000 0.758 91 G HN 0.479 nan 8.290 nan 0.000 0.559 92 A N 0.314 123.006 122.820 -0.214 0.000 2.014 92 A HA 0.275 4.600 4.320 0.008 0.000 0.218 92 A C 1.915 179.437 177.584 -0.104 0.000 1.163 92 A CA 1.516 53.398 52.037 -0.259 0.000 0.652 92 A CB -0.286 18.353 19.000 -0.602 0.000 0.808 92 A HN 0.843 nan 8.150 nan 0.000 0.449 93 F N -2.983 116.919 119.950 -0.081 0.000 2.831 93 F HA 0.510 5.042 4.527 0.008 0.000 0.334 93 F C 0.152 175.963 175.800 0.019 0.000 1.071 93 F CA -1.085 56.927 58.000 0.020 0.000 1.172 93 F CB 0.228 39.353 39.000 0.209 0.000 1.054 93 F HN -0.165 nan 8.300 nan 0.000 0.572 94 I N 2.114 122.317 120.570 -0.611 0.000 2.638 94 I HA 0.073 4.248 4.170 0.008 0.000 0.286 94 I C 0.991 176.999 176.117 -0.181 0.000 1.088 94 I CA 0.108 61.164 61.300 -0.408 0.000 1.397 94 I CB 0.904 38.595 38.000 -0.515 0.000 1.414 94 I HN 0.358 nan 8.210 nan 0.000 0.566 95 S N 3.039 118.673 115.700 -0.110 0.000 3.533 95 S HA -0.201 4.274 4.470 0.008 0.000 0.347 95 S C -0.032 174.525 174.600 -0.072 0.000 1.101 95 S CA 0.934 59.065 58.200 -0.114 0.000 1.009 95 S CB -1.094 62.012 63.200 -0.157 0.000 0.916 95 S HN 0.623 nan 8.310 nan 0.000 0.496 96 K N 0.569 120.997 120.400 0.047 0.000 2.464 96 K HA 0.318 4.643 4.320 0.008 0.000 0.253 96 K C -0.352 176.410 176.600 0.270 0.000 0.933 96 K CA -0.872 55.515 56.287 0.166 0.000 0.801 96 K CB 1.198 33.764 32.500 0.111 0.000 1.271 96 K HN 0.272 nan 8.250 nan 0.000 0.430 97 H N 4.846 124.107 119.070 0.318 0.000 3.004 97 H HA 0.031 4.592 4.556 0.008 0.000 0.316 97 H C -1.805 173.604 175.328 0.136 0.000 1.014 97 H CA -0.894 55.302 56.048 0.247 0.000 1.454 97 H CB 1.132 30.987 29.762 0.155 0.000 1.472 97 H HN 0.338 nan 8.280 nan 0.000 0.571 98 P HA 0.029 nan 4.420 nan 0.000 0.253 98 P C 0.483 177.731 177.300 -0.087 0.000 1.260 98 P CA 0.231 63.278 63.100 -0.087 0.000 0.800 98 P CB -0.156 31.384 31.700 -0.267 0.000 1.162 99 c N -0.637 118.097 118.600 0.223 0.000 2.906 99 c HA 0.268 4.843 4.570 0.008 0.000 0.274 99 c C 1.004 175.152 174.090 0.096 0.000 1.257 99 c CA 0.001 56.399 56.329 0.115 0.000 1.695 99 c CB -0.866 41.726 42.510 0.136 0.000 1.958 99 c HN 0.196 nan 8.230 nan 0.000 0.619 100 D N 0.634 121.121 120.400 0.145 0.000 2.599 100 D HA 0.225 4.869 4.640 0.008 0.000 0.249 100 D C 0.254 176.609 176.300 0.091 0.000 1.313 100 D CA 0.021 54.069 54.000 0.081 0.000 0.815 100 D CB 0.323 41.165 40.800 0.070 0.000 1.077 100 D HN 0.243 nan 8.370 nan 0.000 0.492 101 I N 1.865 122.496 120.570 0.102 0.000 2.696 101 I HA 0.143 4.318 4.170 0.008 0.000 0.284 101 I C 1.314 177.503 176.117 0.119 0.000 1.129 101 I CA 0.207 61.576 61.300 0.114 0.000 1.410 101 I CB 0.682 38.779 38.000 0.161 0.000 1.399 101 I HN -0.066 nan 8.210 nan 0.000 0.579 102 T N 0.397 115.019 114.554 0.113 0.000 2.864 102 T HA 0.311 4.666 4.350 0.008 0.000 0.289 102 T C 0.757 175.560 174.700 0.173 0.000 1.082 102 T CA -0.720 61.452 62.100 0.120 0.000 1.009 102 T CB 2.009 70.920 68.868 0.072 0.000 1.234 102 T HN 0.676 nan 8.240 nan 0.000 0.526 103 E N 0.299 120.592 120.200 0.154 0.000 2.118 103 E HA -0.269 4.086 4.350 0.008 0.000 0.195 103 E C 1.740 178.422 176.600 0.137 0.000 0.992 103 E CA 1.804 58.303 56.400 0.165 0.000 0.804 103 E CB -0.115 29.637 29.700 0.087 0.000 0.741 103 E HN 0.810 nan 8.360 nan 0.000 0.458 104 E N 0.238 120.486 120.200 0.080 0.000 2.160 104 E HA -0.232 4.123 4.350 0.008 0.000 0.195 104 E C 1.517 178.126 176.600 0.016 0.000 0.991 104 E CA 1.559 57.985 56.400 0.043 0.000 0.810 104 E CB -0.009 29.707 29.700 0.026 0.000 0.742 104 E HN 0.341 nan 8.360 nan 0.000 0.466 105 D N -0.492 119.902 120.400 -0.011 0.000 2.178 105 D HA -0.171 4.474 4.640 0.008 0.000 0.201 105 D C 1.026 177.184 176.300 -0.238 0.000 0.980 105 D CA 1.085 55.004 54.000 -0.136 0.000 0.842 105 D CB -0.069 40.604 40.800 -0.213 0.000 0.948 105 D HN 0.424 nan 8.370 nan 0.000 0.472 106 Y N 0.216 120.536 120.300 0.033 0.000 2.466 106 Y HA 0.024 4.578 4.550 0.008 0.000 0.272 106 Y C 2.219 178.099 175.900 -0.033 0.000 1.169 106 Y CA -0.240 57.859 58.100 -0.001 0.000 1.285 106 Y CB 0.338 38.793 38.460 -0.008 0.000 1.078 106 Y HN -0.204 nan 8.280 nan 0.000 0.523 107 Q N 1.328 121.184 119.800 0.094 0.000 2.014 107 Q HA -0.157 4.187 4.340 0.008 0.000 0.207 107 Q C -0.664 175.354 176.000 0.030 0.000 0.993 107 Q CA 2.111 57.944 55.803 0.050 0.000 0.850 107 Q CB -1.503 27.253 28.738 0.029 0.000 0.916 107 Q HN 0.230 nan 8.270 nan 0.000 0.417 108 P HA -0.153 nan 4.420 nan 0.000 0.217 108 P C 1.194 178.501 177.300 0.011 0.000 1.148 108 P CA 0.856 63.958 63.100 0.002 0.000 0.828 108 P CB -0.101 31.587 31.700 -0.020 0.000 0.783 109 L N -1.385 119.851 121.223 0.022 0.000 2.093 109 L HA -0.081 4.264 4.340 0.008 0.000 0.208 109 L C 2.123 179.003 176.870 0.016 0.000 1.085 109 L CA 1.931 56.785 54.840 0.023 0.000 0.755 109 L CB -1.119 40.958 42.059 0.029 0.000 0.904 109 L HN -0.087 nan 8.230 nan 0.000 0.435 110 M N -1.286 118.325 119.600 0.019 0.000 2.288 110 M HA -0.125 4.360 4.480 0.008 0.000 0.266 110 M C 2.048 178.356 176.300 0.014 0.000 1.072 110 M CA 1.208 56.506 55.300 -0.003 0.000 1.132 110 M CB -0.371 32.223 32.600 -0.010 0.000 1.386 110 M HN 0.182 nan 8.290 nan 0.000 0.432 111 K N 0.839 121.253 120.400 0.022 0.000 2.103 111 K HA -0.010 4.315 4.320 0.008 0.000 0.204 111 K C 1.933 178.560 176.600 0.046 0.000 1.052 111 K CA 0.974 57.280 56.287 0.032 0.000 0.945 111 K CB -0.146 32.370 32.500 0.026 0.000 0.722 111 K HN 0.283 nan 8.250 nan 0.000 0.443 112 L N -0.012 121.234 121.223 0.039 0.000 2.056 112 L HA -0.064 4.281 4.340 0.008 0.000 0.207 112 L C 2.077 178.974 176.870 0.046 0.000 1.078 112 L CA 1.182 56.051 54.840 0.049 0.000 0.749 112 L CB -0.396 41.686 42.059 0.039 0.000 0.901 112 L HN 0.273 nan 8.230 nan 0.000 0.433 113 G N -0.587 108.227 108.800 0.024 0.000 3.440 113 G HA2 0.041 4.006 3.960 0.008 0.000 0.263 113 G HA3 0.041 4.006 3.960 0.008 0.000 0.263 113 G C 0.306 175.229 174.900 0.038 0.000 1.236 113 G CA -0.261 44.844 45.100 0.010 0.000 0.927 113 G HN 0.141 nan 8.290 nan 0.000 0.530 114 T N 0.814 115.407 114.554 0.064 0.000 2.765 114 T HA 0.078 4.432 4.350 0.008 0.000 0.275 114 T C 0.020 174.797 174.700 0.129 0.000 1.007 114 T CA 0.820 62.971 62.100 0.085 0.000 1.175 114 T CB 0.699 69.620 68.868 0.088 0.000 0.993 114 T HN 0.481 nan 8.240 nan 0.000 0.510 115 Q N 2.045 121.913 119.800 0.114 0.000 2.331 115 Q HA 0.363 4.708 4.340 0.008 0.000 0.272 115 Q C -1.312 174.737 176.000 0.081 0.000 1.062 115 Q CA -0.721 55.163 55.803 0.135 0.000 0.806 115 Q CB 1.707 30.544 28.738 0.164 0.000 1.312 115 Q HN 0.601 nan 8.270 nan 0.000 0.431 116 T N 2.947 117.533 114.554 0.054 0.000 2.743 116 T HA 0.415 4.769 4.350 0.008 0.000 0.292 116 T C -0.078 174.571 174.700 -0.086 0.000 0.972 116 T CA -0.544 61.551 62.100 -0.007 0.000 0.967 116 T CB 0.597 69.464 68.868 -0.002 0.000 0.926 116 T HN 0.440 nan 8.240 nan 0.000 0.459 117 V N 1.632 121.449 119.914 -0.161 0.000 2.612 117 V HA 0.633 4.757 4.120 0.008 0.000 0.301 117 V C -2.693 173.284 176.094 -0.195 0.000 1.046 117 V CA -3.093 59.001 62.300 -0.343 0.000 0.946 117 V CB 0.602 32.059 31.823 -0.611 0.000 1.003 117 V HN 0.474 nan 8.190 nan 0.000 0.459 118 P HA 0.120 nan 4.420 nan 0.000 0.259 118 P C 1.074 178.352 177.300 -0.037 0.000 1.211 118 P CA 0.050 63.126 63.100 -0.039 0.000 0.810 118 P CB -0.036 31.684 31.700 0.034 0.000 0.815 119 c N 1.613 120.179 118.600 -0.055 0.000 2.422 119 c HA -0.101 4.474 4.570 0.008 0.000 0.286 119 c C 1.656 175.717 174.090 -0.048 0.000 1.412 119 c CA 0.554 56.836 56.329 -0.079 0.000 1.786 119 c CB -1.503 40.961 42.510 -0.077 0.000 1.835 119 c HN 0.516 nan 8.230 nan 0.000 0.533 120 N N 0.580 119.277 118.700 -0.004 0.000 2.398 120 N HA 0.006 4.751 4.740 0.008 0.000 0.188 120 N C 0.448 176.005 175.510 0.078 0.000 1.122 120 N CA 0.409 53.472 53.050 0.021 0.000 0.866 120 N CB -0.345 38.163 38.487 0.035 0.000 0.970 120 N HN 0.540 nan 8.380 nan 0.000 0.462 121 K N 0.648 121.113 120.400 0.107 0.000 3.010 121 K HA 0.421 4.746 4.320 0.008 0.000 0.211 121 K C -0.743 176.005 176.600 0.246 0.000 1.146 121 K CA -0.140 56.270 56.287 0.205 0.000 1.070 121 K CB 0.509 33.159 32.500 0.250 0.000 0.908 121 K HN 0.105 nan 8.250 nan 0.000 0.463 122 I N 1.617 122.280 120.570 0.155 0.000 2.336 122 I HA 0.238 4.413 4.170 0.008 0.000 0.292 122 I C -0.863 175.368 176.117 0.190 0.000 0.991 122 I CA -1.148 60.244 61.300 0.152 0.000 1.227 122 I CB 1.169 39.118 38.000 -0.085 0.000 1.366 122 I HN 0.034 nan 8.210 nan 0.000 0.466 123 L N 8.314 129.703 121.223 0.277 0.000 2.298 123 L HA 0.563 4.908 4.340 0.008 0.000 0.284 123 L C -0.911 176.118 176.870 0.265 0.000 1.013 123 L CA -0.029 54.914 54.840 0.172 0.000 0.824 123 L CB 0.765 42.898 42.059 0.125 0.000 1.221 123 L HN 0.446 nan 8.230 nan 0.000 0.418 124 L N 4.973 126.269 121.223 0.121 0.000 2.416 124 L HA 0.623 4.968 4.340 0.008 0.000 0.262 124 L C -0.682 176.204 176.870 0.027 0.000 1.093 124 L CA -0.639 54.261 54.840 0.100 0.000 0.801 124 L CB 1.276 43.340 42.059 0.008 0.000 1.191 124 L HN 0.732 nan 8.230 nan 0.000 0.459 125 W N 0.211 121.402 121.300 -0.182 0.000 3.213 125 W HA 0.599 5.263 4.660 0.007 0.000 0.318 125 W C -1.695 174.711 176.519 -0.187 0.000 1.248 125 W CA -0.935 56.276 57.345 -0.224 0.000 1.187 125 W CB 1.417 30.774 29.460 -0.172 0.000 1.403 125 W HN 0.422 nan 8.180 nan 0.000 0.556 126 S N 2.105 117.811 115.700 0.010 0.000 2.736 126 S HA 0.516 4.991 4.470 0.008 0.000 0.285 126 S C 0.055 174.735 174.600 0.134 0.000 1.163 126 S CA -0.345 57.818 58.200 -0.062 0.000 1.025 126 S CB 0.708 63.871 63.200 -0.060 0.000 1.030 126 S HN 0.638 nan 8.310 nan 0.000 0.486 127 R N 1.448 122.081 120.500 0.221 0.000 3.963 127 R HA -0.158 4.187 4.340 0.008 0.000 0.394 127 R C -0.327 176.099 176.300 0.211 0.000 1.131 127 R CA 1.274 57.495 56.100 0.201 0.000 1.059 127 R CB -2.188 28.157 30.300 0.075 0.000 1.614 127 R HN 0.649 nan 8.270 nan 0.000 0.546 128 I N -0.490 120.254 120.570 0.290 0.000 2.931 128 I HA 0.192 4.366 4.170 0.008 0.000 0.322 128 I C 1.145 177.189 176.117 -0.122 0.000 1.446 128 I CA -0.418 60.933 61.300 0.086 0.000 0.825 128 I CB 0.253 38.289 38.000 0.060 0.000 2.195 128 I HN 0.118 nan 8.210 nan 0.000 0.608 129 K N 1.059 121.312 120.400 -0.245 0.000 1.991 129 K HA -0.198 4.127 4.320 0.008 0.000 0.212 129 K C 1.032 177.347 176.600 -0.475 0.000 1.049 129 K CA 2.446 58.250 56.287 -0.805 0.000 0.932 129 K CB 0.137 32.408 32.500 -0.382 0.000 0.717 129 K HN 0.501 nan 8.250 nan 0.000 0.441 130 D N 0.917 121.209 120.400 -0.180 0.000 2.092 130 D HA -0.207 4.438 4.640 0.008 0.000 0.193 130 D C 1.857 178.119 176.300 -0.064 0.000 0.994 130 D CA 0.901 54.859 54.000 -0.070 0.000 0.828 130 D CB -0.300 40.486 40.800 -0.023 0.000 0.963 130 D HN 0.163 nan 8.370 nan 0.000 0.450 131 L N 0.292 121.482 121.223 -0.056 0.000 2.079 131 L HA -0.209 4.136 4.340 0.008 0.000 0.210 131 L C 2.161 179.031 176.870 -0.001 0.000 1.081 131 L CA 1.338 56.190 54.840 0.019 0.000 0.752 131 L CB -0.301 41.783 42.059 0.042 0.000 0.896 131 L HN 0.010 nan 8.230 nan 0.000 0.433 132 A N -0.836 121.846 122.820 -0.230 0.000 1.877 132 A HA -0.246 4.079 4.320 0.008 0.000 0.216 132 A C 1.985 179.398 177.584 -0.286 0.000 1.186 132 A CA 1.581 53.414 52.037 -0.341 0.000 0.620 132 A CB -0.752 17.756 19.000 -0.818 0.000 0.822 132 A HN 0.563 nan 8.150 nan 0.000 0.443 133 H N -0.603 118.381 119.070 -0.145 0.000 2.436 133 H HA -0.017 4.544 4.556 0.008 0.000 0.294 133 H C 2.126 177.458 175.328 0.007 0.000 1.048 133 H CA 1.403 57.411 56.048 -0.067 0.000 1.353 133 H CB -0.329 29.360 29.762 -0.122 0.000 1.414 133 H HN 0.666 nan 8.280 nan 0.000 0.536 134 Q N 0.020 119.884 119.800 0.107 0.000 2.181 134 Q HA -0.153 4.192 4.340 0.008 0.000 0.205 134 Q C 2.017 178.074 176.000 0.095 0.000 0.980 134 Q CA 1.323 57.177 55.803 0.086 0.000 0.862 134 Q CB -0.199 28.586 28.738 0.077 0.000 0.905 134 Q HN 0.347 nan 8.270 nan 0.000 0.429 135 F N 1.071 121.035 119.950 0.024 0.000 2.113 135 F HA -0.192 4.340 4.527 0.008 0.000 0.297 135 F C 2.382 178.195 175.800 0.022 0.000 1.103 135 F CA 1.702 59.730 58.000 0.046 0.000 1.248 135 F CB -0.167 38.927 39.000 0.157 0.000 0.999 135 F HN 0.054 nan 8.300 nan 0.000 0.475 136 T N -2.243 112.345 114.554 0.056 0.000 3.113 136 T HA -0.030 4.325 4.350 0.008 0.000 0.256 136 T C 1.596 176.228 174.700 -0.112 0.000 1.131 136 T CA 0.332 62.394 62.100 -0.063 0.000 1.074 136 T CB -0.130 68.777 68.868 0.065 0.000 0.944 136 T HN 0.344 nan 8.240 nan 0.000 0.516 137 Q N 0.621 120.380 119.800 -0.068 0.000 2.137 137 Q HA 0.039 4.384 4.340 0.008 0.000 0.198 137 Q C 2.456 178.376 176.000 -0.134 0.000 0.960 137 Q CA 1.016 56.776 55.803 -0.071 0.000 0.847 137 Q CB -0.144 28.584 28.738 -0.017 0.000 0.915 137 Q HN 0.538 nan 8.270 nan 0.000 0.448 138 V N 0.774 120.570 119.914 -0.198 0.000 2.300 138 V HA -0.115 4.010 4.120 0.008 0.000 0.241 138 V C 1.744 177.659 176.094 -0.298 0.000 1.034 138 V CA 1.815 63.972 62.300 -0.237 0.000 1.021 138 V CB -0.937 30.730 31.823 -0.260 0.000 0.662 138 V HN 0.377 nan 8.190 nan 0.000 0.458 139 Q N 0.667 120.176 119.800 -0.485 0.000 3.184 139 Q HA 0.371 4.716 4.340 0.008 0.000 0.288 139 Q C 1.632 177.460 176.000 -0.288 0.000 1.412 139 Q CA 0.474 56.012 55.803 -0.442 0.000 0.991 139 Q CB -1.322 nan 28.738 nan 0.000 1.688 139 Q HN 0.658 nan 8.270 nan 0.000 0.554 140 R N -0.308 120.062 120.500 -0.217 0.000 2.261 140 R HA -0.107 4.238 4.340 0.008 0.000 0.236 140 R C 1.909 178.090 176.300 -0.197 0.000 1.141 140 R CA 2.143 58.120 56.100 -0.205 0.000 1.001 140 R CB -1.492 nan 30.300 nan 0.000 0.866 140 R HN 0.987 nan 8.270 nan 0.000 0.468 141 D N -0.594 119.750 120.400 -0.093 0.000 2.378 141 D HA 0.300 4.945 4.640 0.008 0.000 0.227 141 D C 0.846 177.223 176.300 0.129 0.000 1.012 141 D CA 0.623 54.640 54.000 0.029 0.000 0.905 141 D CB -0.053 nan 40.800 nan 0.000 0.895 141 D HN 0.543 nan 8.370 nan 0.000 0.532 142 M N -0.808 118.804 119.600 0.021 0.000 2.578 142 M HA 0.633 5.118 4.480 0.008 0.000 0.321 142 M C -1.507 174.822 176.300 0.048 0.000 1.182 142 M CA -0.580 54.828 55.300 0.180 0.000 0.965 142 M CB 2.183 34.929 32.600 0.243 0.000 1.694 142 M HN 0.132 nan 8.290 nan 0.000 0.461 143 F N 0.394 120.511 119.950 0.277 0.000 2.536 143 F HA 0.354 4.886 4.527 0.008 0.000 0.322 143 F C 0.570 176.670 175.800 0.500 0.000 1.144 143 F CA -0.588 57.636 58.000 0.373 0.000 0.924 143 F CB 2.046 41.288 39.000 0.403 0.000 1.181 143 F HN 0.495 nan 8.300 nan 0.000 0.438 144 T N 0.415 115.327 114.554 0.596 0.000 2.927 144 T HA 0.293 4.647 4.350 0.008 0.000 0.281 144 T C 1.000 175.935 174.700 0.392 0.000 0.998 144 T CA -0.765 61.688 62.100 0.589 0.000 1.019 144 T CB 1.342 70.516 68.868 0.510 0.000 1.061 144 T HN 0.536 nan 8.240 nan 0.000 0.518 145 L N 0.970 122.116 121.223 -0.128 0.000 2.034 145 L HA -0.116 4.229 4.340 0.008 0.000 0.217 145 L C 2.195 179.095 176.870 0.050 0.000 1.077 145 L CA 2.045 56.482 54.840 -0.672 0.000 0.769 145 L CB -1.169 40.636 42.059 -0.423 0.000 0.890 145 L HN 0.829 nan 8.230 nan 0.000 0.435 146 E N -0.583 119.824 120.200 0.344 0.000 2.478 146 E HA -0.105 4.250 4.350 0.008 0.000 0.198 146 E C 1.542 178.416 176.600 0.457 0.000 1.046 146 E CA 0.772 57.413 56.400 0.403 0.000 0.870 146 E CB -0.247 29.640 29.700 0.312 0.000 0.818 146 E HN 0.565 nan 8.360 nan 0.000 0.527 147 D N 0.218 120.909 120.400 0.485 0.000 2.333 147 D HA -0.036 4.609 4.640 0.008 0.000 0.208 147 D C 0.701 177.477 176.300 0.793 0.000 0.984 147 D CA 0.600 54.928 54.000 0.547 0.000 0.873 147 D CB 0.005 41.014 40.800 0.349 0.000 0.935 147 D HN 0.247 nan 8.370 nan 0.000 0.521 148 T N -0.933 114.028 114.554 0.679 0.000 2.828 148 T HA 0.137 4.492 4.350 0.008 0.000 0.290 148 T C 1.465 176.348 174.700 0.305 0.000 1.019 148 T CA -0.723 61.741 62.100 0.607 0.000 1.031 148 T CB 1.617 70.702 68.868 0.361 0.000 1.001 148 T HN -0.101 nan 8.240 nan 0.000 0.531 149 L N 1.565 122.567 121.223 -0.368 0.000 1.994 149 L HA 0.037 4.382 4.340 0.008 0.000 0.208 149 L C 2.445 178.976 176.870 -0.565 0.000 1.071 149 L CA 1.516 55.206 54.840 -1.917 0.000 0.745 149 L CB -0.988 40.249 42.059 -1.370 0.000 0.892 149 L HN 0.804 nan 8.230 nan 0.000 0.431 150 L N -0.130 120.966 121.223 -0.211 0.000 2.013 150 L HA -0.201 4.144 4.340 0.008 0.000 0.212 150 L C 2.569 179.529 176.870 0.150 0.000 1.073 150 L CA 1.571 56.404 54.840 -0.011 0.000 0.753 150 L CB -1.536 40.500 42.059 -0.039 0.000 0.890 150 L HN 0.556 nan 8.230 nan 0.000 0.432 151 G N -1.672 107.236 108.800 0.181 0.000 2.421 151 G HA2 -0.311 3.654 3.960 0.008 0.000 0.217 151 G HA3 -0.311 3.654 3.960 0.008 0.000 0.217 151 G C 1.463 176.635 174.900 0.452 0.000 1.143 151 G CA 0.426 45.771 45.100 0.408 0.000 0.784 151 G HN 0.376 nan 8.290 nan 0.000 0.541 152 Y N 0.938 121.346 120.300 0.180 0.000 2.314 152 Y HA 0.136 4.691 4.550 0.009 0.000 0.293 152 Y C 2.444 178.416 175.900 0.119 0.000 1.129 152 Y CA 0.849 59.055 58.100 0.177 0.000 1.201 152 Y CB -0.016 38.595 38.460 0.251 0.000 0.999 152 Y HN 0.086 nan 8.280 nan 0.000 0.541 153 L N -0.531 120.799 121.223 0.179 0.000 2.093 153 L HA -0.152 4.193 4.340 0.008 0.000 0.208 153 L C 2.433 179.322 176.870 0.031 0.000 1.085 153 L CA 1.325 56.213 54.840 0.081 0.000 0.755 153 L CB -0.633 41.503 42.059 0.130 0.000 0.904 153 L HN 0.321 nan 8.230 nan 0.000 0.435 154 A N -1.724 121.166 122.820 0.118 0.000 2.267 154 A HA -0.009 4.316 4.320 0.008 0.000 0.213 154 A C 0.454 178.368 177.584 0.551 0.000 1.192 154 A CA -0.267 51.872 52.037 0.170 0.000 0.851 154 A CB -0.255 18.529 19.000 -0.361 0.000 0.881 154 A HN 0.238 nan 8.150 nan 0.000 0.494 155 D N 1.460 122.155 120.400 0.492 0.000 2.581 155 D HA 0.102 4.747 4.640 0.008 0.000 0.238 155 D C -0.032 176.419 176.300 0.251 0.000 1.145 155 D CA 1.237 55.474 54.000 0.394 0.000 0.866 155 D CB 0.081 40.969 40.800 0.148 0.000 1.151 155 D HN 0.269 nan 8.370 nan 0.000 0.500 156 D N 1.179 121.726 120.400 0.245 0.000 3.028 156 D HA -0.202 4.443 4.640 0.008 0.000 0.207 156 D C -0.148 176.279 176.300 0.210 0.000 1.100 156 D CA 0.665 54.762 54.000 0.161 0.000 0.995 156 D CB -1.209 39.638 40.800 0.078 0.000 1.108 156 D HN 0.384 nan 8.370 nan 0.000 0.421 157 L N -0.202 121.233 121.223 0.352 0.000 2.358 157 L HA 0.588 4.932 4.340 0.008 0.000 0.268 157 L C 0.777 177.859 176.870 0.353 0.000 1.032 157 L CA -0.291 54.783 54.840 0.391 0.000 0.805 157 L CB 1.918 44.328 42.059 0.584 0.000 1.253 157 L HN -0.213 nan 8.230 nan 0.000 0.452 158 T N -0.113 114.537 114.554 0.159 0.000 2.906 158 T HA 0.657 5.011 4.350 0.008 0.000 0.295 158 T C -1.564 172.963 174.700 -0.289 0.000 1.061 158 T CA -0.434 61.574 62.100 -0.153 0.000 1.000 158 T CB 1.649 70.434 68.868 -0.138 0.000 1.103 158 T HN 0.640 nan 8.240 nan 0.000 0.486 159 W N 0.608 121.535 121.300 -0.622 0.000 3.248 159 W HA 0.663 5.327 4.660 0.008 0.000 0.311 159 W C -1.418 174.691 176.519 -0.683 0.000 1.258 159 W CA -1.260 55.524 57.345 -0.935 0.000 1.191 159 W CB 0.127 28.539 29.460 -1.747 0.000 1.389 159 W HN 1.012 nan 8.180 nan 0.000 0.561 160 c N 0.969 119.336 118.600 -0.388 0.000 3.303 160 c HA 0.977 5.552 4.570 0.008 0.000 0.340 160 c C 0.344 174.556 174.090 0.203 0.000 1.274 160 c CA 0.002 56.239 56.329 -0.153 0.000 1.234 160 c CB 1.341 43.714 42.510 -0.228 0.000 1.532 160 c HN 1.575 nan 8.230 nan 0.000 0.483 161 G N 0.301 109.321 108.800 0.366 0.000 3.175 161 G HA2 0.903 4.868 3.960 0.008 0.000 0.153 161 G HA3 0.903 4.868 3.960 0.008 0.000 0.153 161 G C -0.849 174.147 174.900 0.159 0.000 1.216 161 G CA 0.094 45.345 45.100 0.251 0.000 0.943 161 G HN 1.377 nan 8.290 nan 0.000 0.611 162 E N -2.335 117.938 120.200 0.121 0.000 2.423 162 E HA 0.409 4.764 4.350 0.008 0.000 0.280 162 E C -0.241 176.439 176.600 0.134 0.000 1.030 162 E CA -0.839 55.636 56.400 0.125 0.000 0.812 162 E CB 1.196 30.966 29.700 0.116 0.000 1.313 162 E HN 0.261 nan 8.360 nan 0.000 0.456 163 F N 1.565 121.538 119.950 0.038 0.000 2.206 163 F HA 0.244 4.776 4.527 0.007 0.000 0.298 163 F C 1.801 177.630 175.800 0.049 0.000 1.090 163 F CA 1.629 59.675 58.000 0.076 0.000 1.323 163 F CB 0.091 39.191 39.000 0.165 0.000 1.028 163 F HN 0.637 nan 8.300 nan 0.000 0.492 164 A N -0.442 122.439 122.820 0.101 0.000 2.251 164 A HA 0.297 4.622 4.320 0.008 0.000 0.209 164 A C 0.683 178.230 177.584 -0.062 0.000 1.187 164 A CA 0.848 52.883 52.037 -0.002 0.000 0.823 164 A CB -0.996 18.060 19.000 0.093 0.000 0.846 164 A HN 0.415 nan 8.150 nan 0.000 0.486 165 T N -4.985 109.531 114.554 -0.063 0.000 2.711 165 T HA 0.390 4.745 4.350 0.008 0.000 0.302 165 T C 0.323 174.988 174.700 -0.060 0.000 1.373 165 T CA 0.313 62.382 62.100 -0.052 0.000 1.000 165 T CB 0.911 69.772 68.868 -0.011 0.000 1.483 165 T HN 0.434 nan 8.240 nan 0.000 0.499 166 S N -0.966 114.705 115.700 -0.049 0.000 2.597 166 S HA 0.288 4.763 4.470 0.008 0.000 0.224 166 S C 0.331 174.919 174.600 -0.020 0.000 0.955 166 S CA -0.669 57.497 58.200 -0.057 0.000 0.933 166 S CB -0.511 62.650 63.200 -0.066 0.000 0.788 166 S HN 0.622 nan 8.310 nan 0.000 0.488 167 K N 1.434 121.840 120.400 0.010 0.000 2.218 167 K HA 0.360 4.685 4.320 0.008 0.000 0.276 167 K C -0.189 176.440 176.600 0.048 0.000 1.022 167 K CA -0.398 55.918 56.287 0.049 0.000 0.946 167 K CB 0.947 33.486 32.500 0.064 0.000 1.000 167 K HN 0.306 nan 8.250 nan 0.000 0.468 168 I N 2.546 123.147 120.570 0.051 0.000 2.648 168 I HA -0.115 4.060 4.170 0.008 0.000 0.284 168 I C 0.836 176.842 176.117 -0.185 0.000 1.153 168 I CA 0.048 61.315 61.300 -0.054 0.000 1.426 168 I CB 0.182 38.085 38.000 -0.163 0.000 1.381 168 I HN 0.453 nan 8.210 nan 0.000 0.571 169 N N 6.083 124.701 118.700 -0.136 0.000 2.437 169 N HA 0.100 4.845 4.740 0.008 0.000 0.243 169 N C -0.138 175.290 175.510 -0.136 0.000 1.041 169 N CA 0.058 53.075 53.050 -0.055 0.000 0.940 169 N CB 0.388 38.920 38.487 0.075 0.000 1.133 169 N HN 0.393 nan 8.380 nan 0.000 0.506 170 Y N 1.278 121.631 120.300 0.088 0.000 2.466 170 Y HA 0.158 4.712 4.550 0.007 0.000 0.272 170 Y C 1.959 177.894 175.900 0.059 0.000 1.169 170 Y CA 0.076 58.218 58.100 0.070 0.000 1.285 170 Y CB 0.616 39.117 38.460 0.069 0.000 1.078 170 Y HN 0.528 nan 8.280 nan 0.000 0.523 171 Q N -0.110 119.795 119.800 0.174 0.000 2.200 171 Q HA 0.086 4.431 4.340 0.008 0.000 0.197 171 Q C 0.416 176.484 176.000 0.112 0.000 0.953 171 Q CA 1.055 56.934 55.803 0.127 0.000 0.851 171 Q CB 0.518 29.309 28.738 0.088 0.000 0.938 171 Q HN 0.361 nan 8.270 nan 0.000 0.488 172 S N -1.451 114.331 115.700 0.137 0.000 2.552 172 S HA 0.565 5.040 4.470 0.008 0.000 0.272 172 S C -0.993 173.751 174.600 0.239 0.000 1.150 172 S CA -1.029 57.276 58.200 0.174 0.000 0.849 172 S CB 1.653 64.971 63.200 0.195 0.000 1.113 172 S HN 0.208 nan 8.310 nan 0.000 0.458 173 c N 1.263 119.931 118.600 0.113 0.000 3.080 173 c HA 0.758 5.333 4.570 0.008 0.000 0.307 173 c C -2.770 171.158 174.090 -0.270 0.000 1.311 173 c CA -1.445 54.788 56.329 -0.160 0.000 1.533 173 c CB 1.657 44.012 42.510 -0.259 0.000 1.970 173 c HN 0.756 nan 8.230 nan 0.000 0.467 174 P HA 0.100 nan 4.420 nan 0.000 0.263 174 P C -0.979 176.201 177.300 -0.201 0.000 1.195 174 P CA 0.591 63.352 63.100 -0.565 0.000 0.762 174 P CB 0.259 31.446 31.700 -0.855 0.000 0.799 175 D N 2.761 123.136 120.400 -0.042 0.000 2.264 175 D HA -0.004 4.641 4.640 0.008 0.000 0.250 175 D C 1.053 177.383 176.300 0.050 0.000 1.113 175 D CA -0.509 53.508 54.000 0.029 0.000 0.871 175 D CB 0.391 41.233 40.800 0.070 0.000 1.167 175 D HN 0.401 nan 8.370 nan 0.000 0.447 176 W N 5.936 127.192 121.300 -0.073 0.000 2.304 176 W HA -0.290 4.374 4.660 0.007 0.000 0.315 176 W C 0.873 177.369 176.519 -0.038 0.000 1.233 176 W CA 1.592 58.900 57.345 -0.063 0.000 1.261 176 W CB -0.008 29.420 29.460 -0.053 0.000 1.150 176 W HN 0.592 nan 8.180 nan 0.000 0.494 177 R N -0.116 120.373 120.500 -0.019 0.000 2.146 177 R HA 0.106 4.450 4.340 0.008 0.000 0.206 177 R C 2.207 178.449 176.300 -0.097 0.000 1.049 177 R CA 0.462 56.468 56.100 -0.157 0.000 1.029 177 R CB -0.658 29.691 30.300 0.083 0.000 0.949 177 R HN 0.078 nan 8.270 nan 0.000 0.471 178 K N 0.471 120.866 120.400 -0.008 0.000 2.296 178 K HA 0.001 4.326 4.320 0.008 0.000 0.200 178 K C 0.674 177.287 176.600 0.021 0.000 1.048 178 K CA 1.070 57.365 56.287 0.013 0.000 0.966 178 K CB 0.220 32.750 32.500 0.051 0.000 0.754 178 K HN 0.189 nan 8.250 nan 0.000 0.466 179 D N -0.731 119.672 120.400 0.005 0.000 3.154 179 D HA 0.083 4.728 4.640 0.008 0.000 0.278 179 D C 0.519 176.790 176.300 -0.048 0.000 1.460 179 D CA 0.658 54.691 54.000 0.055 0.000 1.114 179 D CB 0.530 41.389 40.800 0.098 0.000 1.151 179 D HN 0.246 nan 8.370 nan 0.000 0.376 180 c N -0.189 118.318 118.600 -0.156 0.000 3.283 180 c HA 0.519 5.094 4.570 0.008 0.000 0.359 180 c C 1.422 175.338 174.090 -0.290 0.000 1.160 180 c CA -0.437 55.765 56.329 -0.212 0.000 1.232 180 c CB 1.019 43.445 42.510 -0.141 0.000 1.571 180 c HN 0.284 nan 8.230 nan 0.000 0.522 181 S N 0.654 116.105 115.700 -0.415 0.000 2.414 181 S HA -0.031 4.444 4.470 0.008 0.000 0.227 181 S C 0.504 175.066 174.600 -0.063 0.000 1.022 181 S CA 0.809 58.700 58.200 -0.515 0.000 0.958 181 S CB -0.452 62.239 63.200 -0.849 0.000 0.797 181 S HN 0.825 nan 8.310 nan 0.000 0.493 182 N N 4.048 122.707 118.700 -0.067 0.000 3.245 182 N HA 0.190 4.935 4.740 0.008 0.000 0.296 182 N C -0.566 174.953 175.510 0.015 0.000 1.254 182 N CA -0.044 53.022 53.050 0.026 0.000 1.190 182 N CB -0.170 38.331 38.487 0.023 0.000 1.460 182 N HN 0.721 nan 8.380 nan 0.000 0.538 183 N N -0.626 118.078 118.700 0.006 0.000 2.502 183 N HA 0.381 5.126 4.740 0.008 0.000 0.280 183 N C -2.268 173.227 175.510 -0.026 0.000 1.223 183 N CA -1.426 51.577 53.050 -0.080 0.000 0.966 183 N CB 1.575 39.942 38.487 -0.200 0.000 1.203 183 N HN -0.215 nan 8.380 nan 0.000 0.565 184 P HA -0.120 nan 4.420 nan 0.000 0.215 184 P C 1.675 178.909 177.300 -0.110 0.000 1.157 184 P CA 0.976 64.085 63.100 0.014 0.000 0.868 184 P CB 0.176 31.779 31.700 -0.162 0.000 0.788 185 V N -0.307 119.246 119.914 -0.602 0.000 2.270 185 V HA -0.206 3.919 4.120 0.008 0.000 0.245 185 V C 2.342 178.421 176.094 -0.024 0.000 1.043 185 V CA 2.450 64.365 62.300 -0.641 0.000 1.014 185 V CB -1.499 29.878 31.823 -0.744 0.000 0.645 185 V HN 0.139 nan 8.190 nan 0.000 0.447 186 S N -0.092 115.638 115.700 0.049 0.000 2.383 186 S HA -0.133 4.342 4.470 0.008 0.000 0.227 186 S C 1.998 176.708 174.600 0.184 0.000 1.026 186 S CA 1.308 59.614 58.200 0.177 0.000 0.981 186 S CB -0.182 63.179 63.200 0.269 0.000 0.818 186 S HN 0.368 nan 8.310 nan 0.000 0.472 187 V N 1.491 121.508 119.914 0.172 0.000 2.358 187 V HA -0.137 3.988 4.120 0.008 0.000 0.246 187 V C 1.847 177.958 176.094 0.028 0.000 1.047 187 V CA 1.674 64.076 62.300 0.171 0.000 1.035 187 V CB -0.759 31.227 31.823 0.271 0.000 0.658 187 V HN 0.506 nan 8.190 nan 0.000 0.452 188 F N 0.092 119.868 119.950 -0.289 0.000 2.046 188 F HA -0.250 4.282 4.527 0.009 0.000 0.297 188 F C 2.053 177.565 175.800 -0.480 0.000 1.123 188 F CA 2.045 59.571 58.000 -0.791 0.000 1.199 188 F CB -0.424 38.086 39.000 -0.817 0.000 0.972 188 F HN 0.162 nan 8.300 nan 0.000 0.474 189 W N 0.772 122.096 121.300 0.040 0.000 2.425 189 W HA -0.058 4.607 4.660 0.007 0.000 0.277 189 W C 2.548 178.967 176.519 -0.167 0.000 1.231 189 W CA 0.884 58.182 57.345 -0.078 0.000 1.248 189 W CB -0.325 29.165 29.460 0.050 0.000 1.117 189 W HN -0.075 nan 8.180 nan 0.000 0.568 190 K N -0.164 120.288 120.400 0.085 0.000 2.097 190 K HA -0.121 4.204 4.320 0.008 0.000 0.205 190 K C 1.814 178.390 176.600 -0.039 0.000 1.050 190 K CA 1.733 58.038 56.287 0.031 0.000 0.938 190 K CB -0.247 32.286 32.500 0.056 0.000 0.718 190 K HN 0.042 nan 8.250 nan 0.000 0.442 191 T N 0.894 115.366 114.554 -0.137 0.000 2.701 191 T HA -0.123 4.232 4.350 0.008 0.000 0.263 191 T C 1.914 176.498 174.700 -0.194 0.000 1.040 191 T CA 1.692 63.694 62.100 -0.163 0.000 1.147 191 T CB -0.299 68.435 68.868 -0.224 0.000 0.865 191 T HN 0.210 nan 8.240 nan 0.000 0.426 192 V N 0.405 120.093 119.914 -0.375 0.000 2.515 192 V HA -0.085 4.040 4.120 0.008 0.000 0.250 192 V C 2.371 178.433 176.094 -0.053 0.000 1.058 192 V CA 1.722 63.842 62.300 -0.301 0.000 1.064 192 V CB -1.167 30.308 31.823 -0.579 0.000 0.675 192 V HN 0.314 nan 8.190 nan 0.000 0.461 193 S N 0.114 115.815 115.700 0.002 0.000 2.356 193 S HA -0.142 4.333 4.470 0.008 0.000 0.223 193 S C 2.088 176.767 174.600 0.131 0.000 1.032 193 S CA 1.911 60.170 58.200 0.098 0.000 1.005 193 S CB -0.473 62.772 63.200 0.075 0.000 0.867 193 S HN 0.662 nan 8.310 nan 0.000 0.449 194 R N 1.135 121.674 120.500 0.065 0.000 2.070 194 R HA -0.037 4.308 4.340 0.008 0.000 0.233 194 R C 2.519 178.861 176.300 0.070 0.000 1.137 194 R CA 1.286 57.420 56.100 0.057 0.000 0.945 194 R CB -0.161 30.155 30.300 0.027 0.000 0.845 194 R HN 0.312 nan 8.270 nan 0.000 0.430 195 R N -0.575 119.960 120.500 0.058 0.000 2.096 195 R HA -0.205 4.140 4.340 0.008 0.000 0.240 195 R C 2.261 178.642 176.300 0.136 0.000 1.139 195 R CA 1.917 58.059 56.100 0.070 0.000 0.952 195 R CB -0.639 29.684 30.300 0.038 0.000 0.854 195 R HN 0.214 nan 8.270 nan 0.000 0.436 196 F N 1.316 121.275 119.950 0.015 0.000 2.069 196 F HA -0.226 4.306 4.527 0.009 0.000 0.298 196 F C 2.467 178.296 175.800 0.047 0.000 1.113 196 F CA 1.556 59.584 58.000 0.046 0.000 1.214 196 F CB -0.590 38.459 39.000 0.083 0.000 0.978 196 F HN 0.033 nan 8.300 nan 0.000 0.474 197 A N -0.288 122.624 122.820 0.154 0.000 1.902 197 A HA -0.225 4.100 4.320 0.008 0.000 0.217 197 A C 2.126 179.703 177.584 -0.011 0.000 1.181 197 A CA 1.879 53.952 52.037 0.059 0.000 0.623 197 A CB -0.950 18.106 19.000 0.094 0.000 0.818 197 A HN 0.531 nan 8.150 nan 0.000 0.443 198 E N -0.495 119.710 120.200 0.008 0.000 2.118 198 E HA -0.156 4.199 4.350 0.008 0.000 0.195 198 E C 2.103 178.682 176.600 -0.036 0.000 0.992 198 E CA 1.064 57.460 56.400 -0.007 0.000 0.804 198 E CB -0.237 29.468 29.700 0.008 0.000 0.741 198 E HN 0.639 nan 8.360 nan 0.000 0.458 199 A N 0.997 123.779 122.820 -0.064 0.000 2.123 199 A HA 0.261 4.585 4.320 0.008 0.000 0.214 199 A C 1.221 178.729 177.584 -0.126 0.000 1.152 199 A CA 0.474 52.458 52.037 -0.090 0.000 0.728 199 A CB -0.030 18.912 19.000 -0.097 0.000 0.814 199 A HN 0.221 nan 8.150 nan 0.000 0.464 200 A N -0.402 122.322 122.820 -0.159 0.000 2.445 200 A HA 0.447 4.771 4.320 0.008 0.000 0.242 200 A C 0.482 178.013 177.584 -0.089 0.000 1.075 200 A CA 0.373 52.317 52.037 -0.154 0.000 0.777 200 A CB -0.575 18.325 19.000 -0.167 0.000 1.013 200 A HN 1.429 nan 8.150 nan 0.000 0.493 201 c N 0.356 118.911 118.600 -0.076 0.000 3.291 201 c HA 0.927 5.502 4.570 0.008 0.000 0.316 201 c C -0.152 173.909 174.090 -0.049 0.000 1.391 201 c CA 0.129 56.427 56.329 -0.052 0.000 1.394 201 c CB 0.694 43.180 42.510 -0.041 0.000 1.744 201 c HN 1.216 nan 8.230 nan 0.000 0.461 202 D N -0.707 119.669 120.400 -0.040 0.000 4.376 202 D HA -0.153 4.492 4.640 0.008 0.000 0.143 202 D C -0.760 175.499 176.300 -0.068 0.000 0.844 202 D CA 1.447 55.425 54.000 -0.038 0.000 1.035 202 D CB -1.016 39.771 40.800 -0.021 0.000 0.592 202 D HN 0.948 nan 8.370 nan 0.000 0.601 203 V N 0.947 120.802 119.914 -0.099 0.000 2.407 203 V HA 0.574 4.699 4.120 0.008 0.000 0.278 203 V C 0.116 176.029 176.094 -0.302 0.000 1.037 203 V CA -0.542 61.628 62.300 -0.216 0.000 0.900 203 V CB 1.352 33.014 31.823 -0.268 0.000 0.983 203 V HN 0.360 nan 8.190 nan 0.000 0.459 204 V N 4.809 124.539 119.914 -0.306 0.000 2.513 204 V HA 0.500 4.625 4.120 0.008 0.000 0.299 204 V C -0.500 175.351 176.094 -0.405 0.000 1.035 204 V CA -0.644 61.508 62.300 -0.247 0.000 0.889 204 V CB 1.803 33.560 31.823 -0.110 0.000 0.988 204 V HN 0.974 nan 8.190 nan 0.000 0.440 205 H N 1.848 120.783 119.070 -0.227 0.000 2.616 205 H HA 0.795 5.356 4.556 0.008 0.000 0.353 205 H C -0.699 174.352 175.328 -0.462 0.000 1.170 205 H CA -0.712 55.044 56.048 -0.487 0.000 1.212 205 H CB 2.105 31.341 29.762 -0.876 0.000 1.653 205 H HN 0.465 nan 8.280 nan 0.000 0.537 206 V N 3.174 122.818 119.914 -0.450 0.000 2.612 206 V HA 0.298 4.423 4.120 0.008 0.000 0.301 206 V C -1.022 174.826 176.094 -0.410 0.000 1.059 206 V CA -0.634 61.411 62.300 -0.426 0.000 0.886 206 V CB 1.319 32.778 31.823 -0.607 0.000 1.007 206 V HN 0.721 nan 8.190 nan 0.000 0.426 207 M N 7.075 126.514 119.600 -0.267 0.000 2.185 207 M HA 0.513 4.998 4.480 0.008 0.000 0.357 207 M C -1.047 175.211 176.300 -0.071 0.000 1.260 207 M CA -0.038 55.193 55.300 -0.114 0.000 1.124 207 M CB 1.106 33.693 32.600 -0.021 0.000 1.600 207 M HN 0.495 nan 8.290 nan 0.000 0.467 208 L N 1.843 123.050 121.223 -0.027 0.000 2.381 208 L HA 0.410 4.755 4.340 0.008 0.000 0.268 208 L C -0.440 176.445 176.870 0.025 0.000 0.997 208 L CA -1.021 53.821 54.840 0.005 0.000 0.818 208 L CB 1.961 44.039 42.059 0.031 0.000 1.310 208 L HN 0.494 nan 8.230 nan 0.000 0.416 209 D N 1.534 121.955 120.400 0.035 0.000 2.344 209 D HA 0.150 4.795 4.640 0.008 0.000 0.253 209 D C 1.028 177.330 176.300 0.003 0.000 1.255 209 D CA 0.150 54.164 54.000 0.024 0.000 0.894 209 D CB 1.747 42.567 40.800 0.035 0.000 1.067 209 D HN 0.680 nan 8.370 nan 0.000 0.492 210 G N 2.153 110.938 108.800 -0.025 0.000 2.848 210 G HA2 -0.113 3.852 3.960 0.008 0.000 0.208 210 G HA3 -0.113 3.852 3.960 0.008 0.000 0.208 210 G C 1.291 176.134 174.900 -0.095 0.000 1.152 210 G CA -0.028 45.017 45.100 -0.092 0.000 0.789 210 G HN 0.444 nan 8.290 nan 0.000 0.531 211 S N -0.377 115.298 115.700 -0.041 0.000 2.503 211 S HA 0.135 4.609 4.470 0.008 0.000 0.217 211 S C 2.059 176.649 174.600 -0.016 0.000 0.999 211 S CA -0.146 58.038 58.200 -0.027 0.000 0.914 211 S CB 0.124 63.322 63.200 -0.004 0.000 0.782 211 S HN 0.136 nan 8.310 nan 0.000 0.520 212 R N 1.686 122.180 120.500 -0.010 0.000 2.334 212 R HA 0.124 4.468 4.340 0.008 0.000 0.220 212 R C 1.419 177.716 176.300 -0.004 0.000 0.917 212 R CA 0.755 56.853 56.100 -0.003 0.000 1.073 212 R CB -0.653 29.648 30.300 0.003 0.000 1.056 212 R HN 0.560 nan 8.270 nan 0.000 0.506 213 S N -0.173 115.523 115.700 -0.007 0.000 1.988 213 S HA -0.326 4.149 4.470 0.008 0.000 0.231 213 S C 0.742 175.347 174.600 0.009 0.000 0.994 213 S CA 1.727 59.927 58.200 -0.001 0.000 1.876 213 S CB -1.088 62.111 63.200 -0.001 0.000 2.008 213 S HN 0.446 nan 8.310 nan 0.000 0.530 214 K N 2.597 122.998 120.400 0.001 0.000 2.978 214 K HA 0.286 4.611 4.320 0.008 0.000 0.261 214 K C 1.578 178.187 176.600 0.015 0.000 1.181 214 K CA 0.441 56.726 56.287 -0.003 0.000 1.164 214 K CB -0.590 31.887 32.500 -0.037 0.000 1.331 214 K HN 0.580 nan 8.250 nan 0.000 0.266 215 I N 0.311 120.910 120.570 0.049 0.000 2.113 215 I HA -0.286 3.889 4.170 0.008 0.000 0.242 215 I C 1.119 177.333 176.117 0.162 0.000 1.064 215 I CA 1.516 62.864 61.300 0.081 0.000 1.320 215 I CB -0.475 37.575 38.000 0.084 0.000 1.028 215 I HN 0.237 nan 8.210 nan 0.000 0.406 216 F N 2.415 122.389 119.950 0.040 0.000 2.411 216 F HA 0.417 4.949 4.527 0.009 0.000 0.352 216 F C -0.447 175.378 175.800 0.041 0.000 1.123 216 F CA -1.317 56.725 58.000 0.071 0.000 1.044 216 F CB 0.708 39.754 39.000 0.077 0.000 1.135 216 F HN -0.106 nan 8.300 nan 0.000 0.461 217 D N 5.979 125.960 120.400 -0.699 0.000 2.453 217 D HA 0.145 4.790 4.640 0.008 0.000 0.238 217 D C 0.692 176.455 176.300 -0.896 0.000 1.088 217 D CA -0.430 53.204 54.000 -0.610 0.000 0.854 217 D CB 1.128 41.758 40.800 -0.283 0.000 1.076 217 D HN 0.657 nan 8.370 nan 0.000 0.533 218 K N 2.662 122.538 120.400 -0.875 0.000 2.519 218 K HA -0.112 4.213 4.320 0.008 0.000 0.196 218 K C -0.318 176.113 176.600 -0.282 0.000 1.041 218 K CA 0.904 56.844 56.287 -0.579 0.000 0.954 218 K CB 0.274 32.653 32.500 -0.202 0.000 0.774 218 K HN 0.255 nan 8.250 nan 0.000 0.480 219 D N 1.460 121.706 120.400 -0.257 0.000 2.360 219 D HA -0.013 4.632 4.640 0.008 0.000 0.210 219 D C 0.602 176.786 176.300 -0.192 0.000 1.047 219 D CA 0.228 54.133 54.000 -0.159 0.000 0.854 219 D CB 0.492 41.228 40.800 -0.106 0.000 0.936 219 D HN 0.382 nan 8.370 nan 0.000 0.514 220 S N -0.818 114.746 115.700 -0.227 0.000 2.624 220 S HA 0.112 4.587 4.470 0.008 0.000 0.263 220 S C 1.540 176.031 174.600 -0.181 0.000 1.287 220 S CA -0.250 57.826 58.200 -0.207 0.000 0.990 220 S CB 1.458 64.561 63.200 -0.162 0.000 0.950 220 S HN -0.070 nan 8.310 nan 0.000 0.561 221 T N 0.990 115.429 114.554 -0.190 0.000 2.684 221 T HA -0.109 4.246 4.350 0.008 0.000 0.267 221 T C 1.268 175.929 174.700 -0.064 0.000 1.036 221 T CA 1.875 63.889 62.100 -0.142 0.000 1.148 221 T CB -0.701 68.061 68.868 -0.175 0.000 0.863 221 T HN 0.618 nan 8.240 nan 0.000 0.436 222 F N 2.147 121.997 119.950 -0.166 0.000 2.095 222 F HA -0.010 4.522 4.527 0.008 0.000 0.298 222 F C 2.343 178.149 175.800 0.010 0.000 1.104 222 F CA 1.412 59.363 58.000 -0.080 0.000 1.232 222 F CB -0.879 38.078 39.000 -0.071 0.000 0.987 222 F HN 0.164 nan 8.300 nan 0.000 0.475 223 G N -1.537 107.145 108.800 -0.196 0.000 2.484 223 G HA2 -0.102 3.863 3.960 0.008 0.000 0.218 223 G HA3 -0.102 3.863 3.960 0.008 0.000 0.218 223 G C 1.380 176.186 174.900 -0.157 0.000 1.130 223 G CA 0.875 45.822 45.100 -0.256 0.000 0.784 223 G HN 0.529 nan 8.290 nan 0.000 0.543 224 S N -1.352 114.288 115.700 -0.100 0.000 2.632 224 S HA 0.218 4.693 4.470 0.008 0.000 0.237 224 S C 1.563 176.208 174.600 0.074 0.000 1.037 224 S CA 0.623 58.849 58.200 0.043 0.000 1.009 224 S CB 0.674 63.873 63.200 -0.001 0.000 0.974 224 S HN 0.471 nan 8.310 nan 0.000 0.544 225 V N 0.584 120.497 119.914 -0.003 0.000 2.996 225 V HA 0.344 4.469 4.120 0.008 0.000 0.235 225 V C 1.797 177.887 176.094 -0.006 0.000 1.205 225 V CA 0.778 63.091 62.300 0.021 0.000 1.225 225 V CB -0.115 31.718 31.823 0.017 0.000 0.995 225 V HN 0.298 nan 8.190 nan 0.000 0.484 226 E N 0.444 120.609 120.200 -0.059 0.000 2.046 226 E HA -0.105 4.250 4.350 0.008 0.000 0.190 226 E C 2.230 178.742 176.600 -0.148 0.000 0.982 226 E CA 1.526 57.913 56.400 -0.021 0.000 0.800 226 E CB -0.129 29.658 29.700 0.145 0.000 0.756 226 E HN 0.455 nan 8.360 nan 0.000 0.449 227 V N 0.941 120.580 119.914 -0.457 0.000 2.490 227 V HA -0.242 3.882 4.120 0.008 0.000 0.250 227 V C 1.294 177.143 176.094 -0.408 0.000 1.061 227 V CA 1.994 63.946 62.300 -0.579 0.000 1.064 227 V CB -0.365 30.878 31.823 -0.967 0.000 0.670 227 V HN 0.316 nan 8.190 nan 0.000 0.461 228 H N -0.847 118.139 119.070 -0.141 0.000 2.548 228 H HA 0.174 4.735 4.556 0.008 0.000 0.265 228 H C 1.479 176.774 175.328 -0.056 0.000 0.969 228 H CA 0.604 56.600 56.048 -0.087 0.000 1.155 228 H CB 0.176 29.895 29.762 -0.072 0.000 1.394 228 H HN 0.373 nan 8.280 nan 0.000 0.570 229 N N 0.508 119.228 118.700 0.033 0.000 2.214 229 N HA 0.078 4.823 4.740 0.008 0.000 0.214 229 N C -0.559 174.955 175.510 0.007 0.000 1.132 229 N CA 0.079 53.146 53.050 0.027 0.000 0.856 229 N CB 1.015 39.523 38.487 0.034 0.000 1.020 229 N HN 0.266 nan 8.380 nan 0.000 0.509 230 L N 2.284 123.501 121.223 -0.011 0.000 2.325 230 L HA 0.147 4.492 4.340 0.008 0.000 0.284 230 L C 0.426 177.287 176.870 -0.014 0.000 1.089 230 L CA -0.121 54.710 54.840 -0.015 0.000 0.836 230 L CB 0.480 42.527 42.059 -0.021 0.000 1.184 230 L HN -0.126 nan 8.230 nan 0.000 0.444 231 Q N 6.115 125.906 119.800 -0.014 0.000 2.293 231 Q HA 0.126 4.470 4.340 0.008 0.000 0.263 231 Q C -1.442 174.550 176.000 -0.014 0.000 1.002 231 Q CA -1.773 54.023 55.803 -0.012 0.000 0.910 231 Q CB 1.061 29.791 28.738 -0.012 0.000 1.185 231 Q HN 0.406 nan 8.270 nan 0.000 0.401 232 P HA -0.180 nan 4.420 nan 0.000 0.222 232 P C 0.579 177.873 177.300 -0.010 0.000 1.147 232 P CA 1.089 64.182 63.100 -0.011 0.000 0.790 232 P CB 0.416 32.111 31.700 -0.008 0.000 0.780 233 E N -0.067 120.127 120.200 -0.010 0.000 2.347 233 E HA -0.089 4.266 4.350 0.008 0.000 0.196 233 E C 1.715 178.308 176.600 -0.012 0.000 1.008 233 E CA 0.877 57.272 56.400 -0.009 0.000 0.852 233 E CB 0.110 29.806 29.700 -0.008 0.000 0.783 233 E HN 0.397 nan 8.360 nan 0.000 0.505 234 K N -0.417 119.973 120.400 -0.016 0.000 2.367 234 K HA 0.140 4.465 4.320 0.008 0.000 0.198 234 K C 0.243 176.828 176.600 -0.025 0.000 1.132 234 K CA 0.102 56.376 56.287 -0.021 0.000 0.941 234 K CB 1.247 33.732 32.500 -0.025 0.000 1.052 234 K HN -0.182 nan 8.250 nan 0.000 0.507 235 V N 2.443 122.342 119.914 -0.026 0.000 2.394 235 V HA 0.142 4.267 4.120 0.008 0.000 0.282 235 V C 0.488 176.567 176.094 -0.026 0.000 1.031 235 V CA -0.218 62.063 62.300 -0.032 0.000 0.881 235 V CB 1.484 33.288 31.823 -0.032 0.000 0.982 235 V HN 0.251 nan 8.190 nan 0.000 0.451 236 Q N 1.914 121.697 119.800 -0.030 0.000 2.349 236 Q HA 0.177 4.522 4.340 0.008 0.000 0.209 236 Q C 0.139 176.125 176.000 -0.022 0.000 0.920 236 Q CA 0.621 56.412 55.803 -0.021 0.000 0.901 236 Q CB 0.755 29.482 28.738 -0.018 0.000 1.021 236 Q HN 0.754 nan 8.270 nan 0.000 0.519 237 T N 0.648 115.176 114.554 -0.043 0.000 2.952 237 T HA 0.499 4.854 4.350 0.008 0.000 0.305 237 T C -1.755 172.900 174.700 -0.076 0.000 1.064 237 T CA -0.584 61.485 62.100 -0.052 0.000 1.008 237 T CB 1.922 70.747 68.868 -0.073 0.000 1.078 237 T HN 0.021 nan 8.240 nan 0.000 0.459 238 L N 3.029 124.236 121.223 -0.027 0.000 2.319 238 L HA 0.668 5.012 4.340 0.008 0.000 0.281 238 L C -0.274 176.548 176.870 -0.080 0.000 1.005 238 L CA -0.394 54.428 54.840 -0.030 0.000 0.828 238 L CB 1.234 43.348 42.059 0.092 0.000 1.227 238 L HN 0.690 nan 8.230 nan 0.000 0.415 239 E N 4.577 124.658 120.200 -0.198 0.000 2.134 239 E HA 0.678 5.033 4.350 0.008 0.000 0.278 239 E C -1.056 175.401 176.600 -0.237 0.000 0.959 239 E CA -0.747 55.526 56.400 -0.212 0.000 0.783 239 E CB 1.466 31.123 29.700 -0.072 0.000 1.095 239 E HN 0.820 nan 8.360 nan 0.000 0.399 240 A N 5.061 127.754 122.820 -0.212 0.000 2.301 240 A HA 0.371 4.696 4.320 0.008 0.000 0.298 240 A C -1.268 176.339 177.584 0.039 0.000 1.185 240 A CA -0.619 51.351 52.037 -0.112 0.000 0.830 240 A CB 0.345 19.388 19.000 0.072 0.000 1.112 240 A HN 0.620 nan 8.150 nan 0.000 0.508 241 W N 2.990 124.212 121.300 -0.131 0.000 2.278 241 W HA 0.455 5.120 4.660 0.008 0.000 0.317 241 W C -0.757 175.661 176.519 -0.168 0.000 1.030 241 W CA -1.170 56.057 57.345 -0.195 0.000 1.334 241 W CB 0.897 30.182 29.460 -0.291 0.000 1.215 241 W HN 0.332 nan 8.180 nan 0.000 0.405 242 V N 6.564 126.518 119.914 0.066 0.000 2.372 242 V HA 0.130 4.254 4.120 0.008 0.000 0.261 242 V C 0.414 176.528 176.094 0.034 0.000 1.055 242 V CA -0.579 61.742 62.300 0.035 0.000 0.930 242 V CB 0.282 32.122 31.823 0.029 0.000 1.031 242 V HN 0.115 nan 8.190 nan 0.000 0.479 243 I N 5.299 125.878 120.570 0.014 0.000 2.363 243 I HA 0.254 4.429 4.170 0.008 0.000 0.292 243 I C 0.638 176.807 176.117 0.087 0.000 1.075 243 I CA -0.420 60.880 61.300 0.001 0.000 1.333 243 I CB -0.305 37.675 38.000 -0.033 0.000 1.415 243 I HN 0.548 nan 8.210 nan 0.000 0.502 244 H N 3.911 122.925 119.070 -0.093 0.000 2.852 244 H HA 0.343 4.904 4.556 0.008 0.000 0.362 244 H C 1.070 176.395 175.328 -0.006 0.000 1.122 244 H CA 0.467 56.496 56.048 -0.031 0.000 1.419 244 H CB 0.555 30.323 29.762 0.009 0.000 1.401 244 H HN 0.735 nan 8.280 nan 0.000 0.609 245 G N 0.564 109.415 108.800 0.084 0.000 3.286 245 G HA2 0.350 4.315 3.960 0.008 0.000 0.173 245 G HA3 0.350 4.315 3.960 0.008 0.000 0.173 245 G C 0.188 175.130 174.900 0.070 0.000 1.704 245 G CA -0.058 45.074 45.100 0.054 0.000 1.041 245 G HN 0.734 nan 8.290 nan 0.000 0.561 246 G N -1.284 107.546 108.800 0.051 0.000 2.607 246 G HA2 0.654 4.619 3.960 0.008 0.000 0.332 246 G HA3 0.654 4.619 3.960 0.008 0.000 0.332 246 G C 0.278 175.208 174.900 0.051 0.000 1.046 246 G CA 1.526 46.656 45.100 0.049 0.000 1.099 246 G HN 1.532 nan 8.290 nan 0.000 0.451 247 R N 0.023 120.560 120.500 0.062 0.000 1.233 247 R HA 0.122 4.467 4.340 0.008 0.000 0.008 247 R C 1.349 177.685 176.300 0.060 0.000 0.961 247 R CA 1.607 57.737 56.100 0.051 0.000 1.979 247 R CB -1.586 nan 30.300 nan 0.000 0.136 247 R HN 1.775 nan 8.270 nan 0.000 0.732 248 E N 0.025 120.261 120.200 0.059 0.000 4.428 248 E HA 0.443 4.798 4.350 0.008 0.000 0.575 248 E C 1.478 178.154 176.600 0.128 0.000 0.701 248 E CA 2.176 58.617 56.400 0.069 0.000 3.828 248 E CB -1.159 nan 29.700 nan 0.000 2.242 248 E HN 2.593 nan 8.360 nan 0.000 0.355 249 D N -2.946 117.547 120.400 0.154 0.000 2.885 249 D HA 0.186 4.831 4.640 0.008 0.000 0.228 249 D C 0.952 177.498 176.300 0.410 0.000 1.091 249 D CA 1.666 55.848 54.000 0.304 0.000 0.763 249 D CB -2.305 nan 40.800 nan 0.000 1.092 249 D HN 1.416 nan 8.370 nan 0.000 0.439 250 S N -0.839 114.977 115.700 0.192 0.000 2.489 250 S HA 0.282 4.757 4.470 0.008 0.000 0.228 250 S C 1.422 176.121 174.600 0.165 0.000 0.995 250 S CA 1.137 59.377 58.200 0.066 0.000 0.934 250 S CB -0.165 nan 63.200 nan 0.000 0.771 250 S HN 1.047 nan 8.310 nan 0.000 0.522 251 R N 1.319 121.967 120.500 0.246 0.000 2.694 251 R HA 0.262 4.606 4.340 0.008 0.000 0.268 251 R C -1.112 175.419 176.300 0.384 0.000 1.061 251 R CA -0.542 55.695 56.100 0.229 0.000 1.133 251 R CB -0.012 30.365 30.300 0.129 0.000 1.020 251 R HN 0.091 nan 8.270 nan 0.000 0.475 252 D N 2.724 123.281 120.400 0.262 0.000 2.402 252 D HA 0.053 4.698 4.640 0.008 0.000 0.235 252 D C 0.644 177.030 176.300 0.143 0.000 1.226 252 D CA -0.162 53.985 54.000 0.246 0.000 0.918 252 D CB 0.507 41.411 40.800 0.173 0.000 1.043 252 D HN 0.555 nan 8.370 nan 0.000 0.506 253 L N 2.624 123.914 121.223 0.112 0.000 2.554 253 L HA -0.015 4.330 4.340 0.008 0.000 0.226 253 L C 2.099 179.000 176.870 0.051 0.000 1.137 253 L CA -0.055 54.797 54.840 0.020 0.000 0.863 253 L CB -0.052 41.931 42.059 -0.128 0.000 0.985 253 L HN 0.494 nan 8.230 nan 0.000 0.451 254 c N 0.085 118.727 118.600 0.070 0.000 2.437 254 c HA -0.093 4.482 4.570 0.008 0.000 0.283 254 c C 2.395 176.547 174.090 0.102 0.000 1.424 254 c CA 0.432 56.816 56.329 0.092 0.000 1.782 254 c CB -0.636 41.914 42.510 0.066 0.000 1.833 254 c HN 0.549 nan 8.230 nan 0.000 0.532 255 Q N 0.429 120.279 119.800 0.083 0.000 2.360 255 Q HA 0.106 4.450 4.340 0.008 0.000 0.202 255 Q C 0.446 176.482 176.000 0.060 0.000 0.915 255 Q CA 0.190 56.036 55.803 0.072 0.000 0.943 255 Q CB -0.466 28.312 28.738 0.066 0.000 1.064 255 Q HN 0.707 nan 8.270 nan 0.000 0.511 256 D N 2.320 122.755 120.400 0.058 0.000 2.493 256 D HA -0.042 4.603 4.640 0.008 0.000 0.240 256 D C -1.590 174.742 176.300 0.053 0.000 1.142 256 D CA -1.413 52.617 54.000 0.049 0.000 0.872 256 D CB 1.617 42.444 40.800 0.044 0.000 1.173 256 D HN -0.093 nan 8.370 nan 0.000 0.467 257 P HA -0.184 nan 4.420 nan 0.000 0.217 257 P C 1.325 178.659 177.300 0.056 0.000 1.151 257 P CA 1.821 64.946 63.100 0.042 0.000 0.849 257 P CB -0.067 31.655 31.700 0.036 0.000 0.787 258 T N -4.260 110.346 114.554 0.086 0.000 3.023 258 T HA -0.019 4.336 4.350 0.008 0.000 0.266 258 T C 1.731 176.518 174.700 0.146 0.000 1.093 258 T CA 0.497 62.695 62.100 0.163 0.000 1.129 258 T CB -0.766 68.222 68.868 0.201 0.000 0.899 258 T HN -0.126 nan 8.240 nan 0.000 0.491 259 I N 1.505 122.125 120.570 0.083 0.000 2.163 259 I HA -0.007 4.167 4.170 0.008 0.000 0.240 259 I C 2.528 178.581 176.117 -0.106 0.000 1.081 259 I CA 1.151 62.467 61.300 0.026 0.000 1.353 259 I CB -0.925 37.147 38.000 0.121 0.000 1.054 259 I HN 0.174 nan 8.210 nan 0.000 0.407 260 K N 0.755 121.134 120.400 -0.035 0.000 2.152 260 K HA -0.190 4.135 4.320 0.008 0.000 0.206 260 K C 1.922 178.444 176.600 -0.129 0.000 1.048 260 K CA 0.893 57.141 56.287 -0.065 0.000 0.933 260 K CB -0.355 32.143 32.500 -0.003 0.000 0.721 260 K HN 0.433 nan 8.250 nan 0.000 0.447 261 E N 0.826 120.972 120.200 -0.090 0.000 2.077 261 E HA -0.142 4.213 4.350 0.008 0.000 0.193 261 E C 1.978 178.426 176.600 -0.252 0.000 0.989 261 E CA 0.553 56.904 56.400 -0.082 0.000 0.800 261 E CB 0.033 29.769 29.700 0.061 0.000 0.746 261 E HN 0.189 nan 8.360 nan 0.000 0.452 262 L N 1.118 122.053 121.223 -0.480 0.000 2.046 262 L HA -0.170 4.175 4.340 0.008 0.000 0.208 262 L C 2.523 178.858 176.870 -0.891 0.000 1.077 262 L CA 1.640 55.929 54.840 -0.919 0.000 0.747 262 L CB -0.438 40.930 42.059 -1.151 0.000 0.896 262 L HN 0.249 nan 8.230 nan 0.000 0.432 263 E N -0.852 118.773 120.200 -0.957 0.000 2.153 263 E HA -0.255 4.099 4.350 0.008 0.000 0.194 263 E C 2.160 178.528 176.600 -0.387 0.000 0.988 263 E CA 1.386 57.256 56.400 -0.883 0.000 0.811 263 E CB 0.091 29.525 29.700 -0.443 0.000 0.746 263 E HN 0.445 nan 8.360 nan 0.000 0.466 264 S N 0.035 115.564 115.700 -0.285 0.000 2.368 264 S HA -0.087 4.388 4.470 0.008 0.000 0.224 264 S C 2.012 176.520 174.600 -0.152 0.000 1.029 264 S CA 0.790 58.896 58.200 -0.158 0.000 0.988 264 S CB -0.191 62.948 63.200 -0.102 0.000 0.838 264 S HN 0.323 nan 8.310 nan 0.000 0.462 265 I N 2.383 122.828 120.570 -0.208 0.000 2.142 265 I HA -0.184 3.991 4.170 0.008 0.000 0.240 265 I C 2.208 178.232 176.117 -0.154 0.000 1.078 265 I CA 1.612 62.816 61.300 -0.161 0.000 1.343 265 I CB -0.378 37.484 38.000 -0.230 0.000 1.046 265 I HN 0.450 nan 8.210 nan 0.000 0.405 266 I N -2.351 118.090 120.570 -0.216 0.000 2.876 266 I HA -0.071 4.104 4.170 0.008 0.000 0.264 266 I C 2.430 178.505 176.117 -0.069 0.000 1.204 266 I CA 0.747 61.964 61.300 -0.138 0.000 1.485 266 I CB -0.715 37.207 38.000 -0.131 0.000 1.103 266 I HN 0.024 nan 8.210 nan 0.000 0.446 267 S N 1.785 117.440 115.700 -0.074 0.000 2.370 267 S HA -0.170 4.305 4.470 0.008 0.000 0.226 267 S C 1.940 176.525 174.600 -0.026 0.000 1.033 267 S CA 1.637 59.819 58.200 -0.031 0.000 1.011 267 S CB -0.264 62.918 63.200 -0.030 0.000 0.852 267 S HN 0.420 nan 8.310 nan 0.000 0.457 268 K N 0.754 121.132 120.400 -0.036 0.000 2.362 268 K HA 0.081 4.406 4.320 0.008 0.000 0.200 268 K C 1.688 178.280 176.600 -0.012 0.000 1.046 268 K CA 0.687 56.962 56.287 -0.021 0.000 0.952 268 K CB 0.081 32.570 32.500 -0.018 0.000 0.753 268 K HN 0.189 nan 8.250 nan 0.000 0.466 269 R N 0.007 120.496 120.500 -0.018 0.000 2.359 269 R HA 0.102 4.447 4.340 0.008 0.000 0.231 269 R C -0.206 176.088 176.300 -0.009 0.000 0.913 269 R CA 0.058 56.152 56.100 -0.011 0.000 1.075 269 R CB -0.318 29.972 30.300 -0.017 0.000 1.087 269 R HN 0.316 nan 8.270 nan 0.000 0.515 270 N N 1.081 119.776 118.700 -0.008 0.000 2.740 270 N HA -0.191 4.554 4.740 0.008 0.000 0.248 270 N C -0.979 174.530 175.510 -0.001 0.000 1.062 270 N CA -0.015 53.033 53.050 -0.003 0.000 0.704 270 N CB -0.520 37.966 38.487 -0.002 0.000 0.968 270 N HN 0.222 nan 8.380 nan 0.000 0.547 271 I N 0.939 121.510 120.570 0.001 0.000 2.603 271 I HA 0.213 4.388 4.170 0.008 0.000 0.300 271 I C 0.462 176.597 176.117 0.030 0.000 1.017 271 I CA -0.726 60.578 61.300 0.008 0.000 1.098 271 I CB 1.831 39.832 38.000 0.002 0.000 1.279 271 I HN 0.126 nan 8.210 nan 0.000 0.437 272 Q N 3.353 123.173 119.800 0.033 0.000 2.314 272 Q HA 0.278 4.623 4.340 0.008 0.000 0.258 272 Q C -1.221 174.847 176.000 0.114 0.000 0.954 272 Q CA -0.219 55.618 55.803 0.056 0.000 0.890 272 Q CB 1.428 30.179 28.738 0.021 0.000 1.210 272 Q HN 0.355 nan 8.270 nan 0.000 0.410 273 F N 1.539 121.466 119.950 -0.038 0.000 2.420 273 F HA 0.397 4.929 4.527 0.008 0.000 0.342 273 F C -0.350 175.437 175.800 -0.022 0.000 1.113 273 F CA -0.477 57.498 58.000 -0.042 0.000 1.059 273 F CB 1.541 40.510 39.000 -0.053 0.000 1.128 273 F HN 0.350 nan 8.300 nan 0.000 0.475 274 S N 5.407 120.708 115.700 -0.665 0.000 2.536 274 S HA 0.747 5.222 4.470 0.008 0.000 0.298 274 S C -1.465 172.586 174.600 -0.915 0.000 1.083 274 S CA -0.481 57.387 58.200 -0.553 0.000 0.995 274 S CB 1.146 64.197 63.200 -0.247 0.000 1.058 274 S HN 0.918 nan 8.310 nan 0.000 0.488 275 c N 4.331 122.600 118.600 -0.553 0.000 2.608 275 c HA 0.820 5.395 4.570 0.008 0.000 0.325 275 c C -1.795 172.224 174.090 -0.119 0.000 1.147 275 c CA -0.622 55.486 56.329 -0.368 0.000 1.359 275 c CB 0.854 43.183 42.510 -0.302 0.000 1.912 275 c HN 0.885 nan 8.230 nan 0.000 0.466 276 K N 4.171 124.559 120.400 -0.020 0.000 2.450 276 K HA 0.451 4.776 4.320 0.008 0.000 0.257 276 K C -0.325 176.201 176.600 -0.124 0.000 0.953 276 K CA -0.326 55.934 56.287 -0.044 0.000 0.844 276 K CB 0.891 33.387 32.500 -0.008 0.000 1.103 276 K HN 0.724 nan 8.250 nan 0.000 0.429 277 N N 3.098 121.651 118.700 -0.244 0.000 2.497 277 N HA 0.136 4.881 4.740 0.008 0.000 0.268 277 N C -0.336 174.792 175.510 -0.637 0.000 1.171 277 N CA 0.233 52.989 53.050 -0.489 0.000 0.948 277 N CB 0.781 38.641 38.487 -1.045 0.000 1.069 277 N HN 0.441 nan 8.380 nan 0.000 0.460 278 I N 3.808 124.054 120.570 -0.540 0.000 2.347 278 I HA 0.087 4.262 4.170 0.008 0.000 0.283 278 I C 0.341 176.131 176.117 -0.546 0.000 1.058 278 I CA -0.503 60.482 61.300 -0.524 0.000 1.202 278 I CB 0.309 37.960 38.000 -0.582 0.000 1.386 278 I HN 0.489 nan 8.210 nan 0.000 0.475 279 Y N 4.252 124.270 120.300 -0.470 0.000 2.439 279 Y HA -0.004 4.550 4.550 0.008 0.000 0.292 279 Y C 1.749 177.505 175.900 -0.239 0.000 1.130 279 Y CA 0.435 58.185 58.100 -0.584 0.000 1.254 279 Y CB 0.099 38.313 38.460 -0.410 0.000 1.000 279 Y HN 0.588 nan 8.280 nan 0.000 0.554 280 R N 0.829 121.323 120.500 -0.009 0.000 2.625 280 R HA 0.337 4.682 4.340 0.008 0.000 0.286 280 R C -2.676 173.649 176.300 0.042 0.000 1.406 280 R CA -1.470 54.648 56.100 0.029 0.000 1.052 280 R CB -0.639 nan 30.300 nan 0.000 1.203 280 R HN -0.050 nan 8.270 nan 0.000 0.502 281 P HA -0.031 nan 4.420 nan 0.000 0.241 281 P C -0.201 177.196 177.300 0.161 0.000 1.191 281 P CA 1.025 64.171 63.100 0.076 0.000 0.771 281 P CB 0.573 32.286 31.700 0.021 0.000 0.929 282 D N 0.142 120.607 120.400 0.109 0.000 2.277 282 D HA -0.086 4.559 4.640 0.008 0.000 0.209 282 D C 1.870 178.216 176.300 0.077 0.000 0.970 282 D CA 0.607 54.662 54.000 0.092 0.000 0.874 282 D CB -0.778 40.056 40.800 0.056 0.000 0.982 282 D HN 0.137 nan 8.370 nan 0.000 0.504 283 K N -0.001 120.444 120.400 0.075 0.000 2.063 283 K HA -0.192 4.133 4.320 0.008 0.000 0.208 283 K C 1.999 178.638 176.600 0.066 0.000 1.048 283 K CA 0.919 57.238 56.287 0.053 0.000 0.928 283 K CB -0.405 32.124 32.500 0.048 0.000 0.713 283 K HN 0.114 nan 8.250 nan 0.000 0.442 284 F N 1.703 121.632 119.950 -0.036 0.000 2.069 284 F HA -0.242 4.290 4.527 0.008 0.000 0.298 284 F C 1.931 177.720 175.800 -0.018 0.000 1.113 284 F CA 1.334 59.301 58.000 -0.055 0.000 1.214 284 F CB -0.418 38.528 39.000 -0.090 0.000 0.978 284 F HN -0.002 nan 8.300 nan 0.000 0.474 285 L N 0.217 121.416 121.223 -0.040 0.000 2.131 285 L HA -0.226 4.119 4.340 0.008 0.000 0.210 285 L C 2.319 179.114 176.870 -0.125 0.000 1.092 285 L CA 1.799 56.576 54.840 -0.105 0.000 0.759 285 L CB -0.950 41.149 42.059 0.067 0.000 0.903 285 L HN 0.359 nan 8.230 nan 0.000 0.435 286 Q N -1.101 118.654 119.800 -0.075 0.000 2.020 286 Q HA -0.206 4.138 4.340 0.008 0.000 0.202 286 Q C 2.489 178.424 176.000 -0.109 0.000 0.982 286 Q CA 2.566 58.327 55.803 -0.070 0.000 0.838 286 Q CB -0.202 28.515 28.738 -0.036 0.000 0.899 286 Q HN 0.535 nan 8.270 nan 0.000 0.423 287 C N -1.055 118.164 119.300 -0.135 0.000 2.413 287 C HA -0.147 4.318 4.460 0.008 0.000 0.277 287 C C 2.576 177.443 174.990 -0.205 0.000 1.228 287 C CA 0.846 59.771 59.018 -0.155 0.000 1.731 287 C CB -1.076 26.576 27.740 -0.146 0.000 2.042 287 C HN 0.395 nan 8.230 nan 0.000 0.468 288 V N 1.154 120.872 119.914 -0.326 0.000 2.282 288 V HA -0.305 3.820 4.120 0.008 0.000 0.249 288 V C 2.446 178.406 176.094 -0.224 0.000 1.057 288 V CA 2.500 64.615 62.300 -0.308 0.000 1.032 288 V CB -0.730 30.855 31.823 -0.396 0.000 0.645 288 V HN 0.598 nan 8.190 nan 0.000 0.447 289 K N 1.174 121.459 120.400 -0.192 0.000 2.002 289 K HA -0.117 4.208 4.320 0.008 0.000 0.209 289 K C 1.154 177.687 176.600 -0.111 0.000 1.048 289 K CA 1.710 57.912 56.287 -0.141 0.000 0.930 289 K CB -0.342 32.093 32.500 -0.109 0.000 0.714 289 K HN 0.617 nan 8.250 nan 0.000 0.438 290 N N 0.762 119.402 118.700 -0.099 0.000 3.044 290 N HA 0.315 5.060 4.740 0.008 0.000 0.254 290 N C -2.334 173.129 175.510 -0.078 0.000 1.253 290 N CA -0.736 52.268 53.050 -0.077 0.000 0.944 290 N CB 0.411 nan 38.487 nan 0.000 1.217 290 N HN 0.376 nan 8.380 nan 0.000 0.498 291 P HA 0.477 nan 4.420 nan 0.000 0.264 291 P C 0.267 177.535 177.300 -0.053 0.000 1.179 291 P CA 1.625 64.683 63.100 -0.070 0.000 0.763 291 P CB -0.382 nan 31.700 nan 0.000 0.806 292 E N -1.132 119.041 120.200 -0.045 0.000 7.467 292 E HA 0.432 4.787 4.350 0.008 0.000 0.200 292 E C -0.662 175.918 176.600 -0.034 0.000 0.898 292 E CA 0.600 56.979 56.400 -0.035 0.000 1.674 292 E CB -2.009 nan 29.700 nan 0.000 0.896 292 E HN 1.622 nan 8.360 nan 0.000 0.265 293 D N -0.314 120.068 120.400 -0.029 0.000 2.878 293 D HA 0.990 5.634 4.640 0.008 0.000 0.211 293 D C 1.017 177.305 176.300 -0.021 0.000 1.271 293 D CA 0.743 54.727 54.000 -0.026 0.000 0.845 293 D CB 0.584 nan 40.800 nan 0.000 1.679 293 D HN 1.756 nan 8.370 nan 0.000 0.536 294 S N -0.711 114.979 115.700 -0.018 0.000 2.474 294 S HA 0.388 4.863 4.470 0.008 0.000 0.235 294 S C 1.785 176.377 174.600 -0.014 0.000 0.997 294 S CA 2.404 60.595 58.200 -0.015 0.000 0.949 294 S CB -0.003 nan 63.200 nan 0.000 0.766 294 S HN 1.685 nan 8.310 nan 0.000 0.517 295 S N -0.997 114.695 115.700 -0.015 0.000 3.009 295 S HA 0.518 4.993 4.470 0.008 0.000 0.254 295 S C 0.514 175.106 174.600 -0.014 0.000 1.004 295 S CA -0.272 57.920 58.200 -0.013 0.000 1.119 295 S CB -0.558 nan 63.200 nan 0.000 1.075 295 S HN 0.419 nan 8.310 nan 0.000 0.618 296 C N 0.000 119.289 119.300 -0.018 0.000 2.653 296 C HA 0.000 4.465 4.460 0.008 0.000 0.325 296 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 296 C CB 0.000 27.721 27.740 -0.032 0.000 2.134 296 C HN 0.000 nan 8.230 nan 0.000 0.568