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 7abp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMLAAT KIGERQGQEL YKEMQKRGWD VKESAVMAIT ANELDTARRR DATA SEQUENCE TTGSMDALKA AGFPEKQIYQ VPTKSNDIPG AFDAANSMLV QHPEVKHWLI DATA SEQUENCE VGMNDSTVLG GVRATEGQGF KAADIIGIGI NGVDAVSELS KAQATGFYGS DATA SEQUENCE LLPSPDVHGY KSSEMLYNWV AKDVEPPKFT EVTDVVLITR DNFKEELEKK DATA SEQUENCE GLGGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.563 175.510 0.088 0.000 1.280 2 N CA 0.000 53.090 53.050 0.067 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 1.271 122.578 121.223 0.140 0.000 2.367 3 L HA 0.538 4.877 4.340 -0.001 0.000 0.275 3 L C 0.110 177.081 176.870 0.168 0.000 1.129 3 L CA 0.055 54.986 54.840 0.150 0.000 0.839 3 L CB 0.271 42.457 42.059 0.212 0.000 1.133 3 L HN 0.692 nan 8.230 nan 0.000 0.453 4 K N 6.304 126.770 120.400 0.108 0.000 2.221 4 K HA 0.662 4.981 4.320 -0.001 0.000 0.258 4 K C -1.336 175.320 176.600 0.094 0.000 0.944 4 K CA -0.569 55.786 56.287 0.112 0.000 0.823 4 K CB 1.717 34.256 32.500 0.065 0.000 1.113 4 K HN 0.539 nan 8.250 nan 0.000 0.431 5 L N 1.134 122.438 121.223 0.135 0.000 2.401 5 L HA 0.520 4.859 4.340 -0.001 0.000 0.266 5 L C 0.225 177.205 176.870 0.182 0.000 0.991 5 L CA -1.055 53.844 54.840 0.099 0.000 0.818 5 L CB 2.258 44.281 42.059 -0.061 0.000 1.321 5 L HN 0.751 nan 8.230 nan 0.000 0.413 6 G N 0.563 109.498 108.800 0.226 0.000 2.451 6 G HA2 0.573 4.533 3.960 -0.001 0.000 0.303 6 G HA3 0.573 4.533 3.960 -0.001 0.000 0.303 6 G C -1.673 173.445 174.900 0.365 0.000 1.166 6 G CA -0.122 45.131 45.100 0.255 0.000 0.884 6 G HN 0.341 nan 8.290 nan 0.000 0.514 7 F N 1.354 121.463 119.950 0.264 0.000 2.716 7 F HA 0.478 5.005 4.527 -0.001 0.000 0.354 7 F C -1.120 174.976 175.800 0.493 0.000 1.168 7 F CA -0.937 57.302 58.000 0.398 0.000 1.045 7 F CB 1.569 40.851 39.000 0.470 0.000 1.311 7 F HN 0.170 nan 8.300 nan 0.000 0.477 8 L N 6.527 128.002 121.223 0.420 0.000 2.272 8 L HA 0.685 5.025 4.340 -0.001 0.000 0.289 8 L C -0.494 176.514 176.870 0.230 0.000 1.032 8 L CA -0.786 54.245 54.840 0.318 0.000 0.810 8 L CB 1.517 43.652 42.059 0.127 0.000 1.205 8 L HN 0.396 nan 8.230 nan 0.000 0.422 9 V N 0.946 120.933 119.914 0.121 0.000 2.823 9 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 9 V C 0.710 176.577 176.094 -0.379 0.000 1.072 9 V CA -0.794 61.331 62.300 -0.291 0.000 0.937 9 V CB 1.754 33.224 31.823 -0.588 0.000 1.013 9 V HN 0.791 nan 8.190 nan 0.000 0.430 10 K N 1.819 121.898 120.400 -0.536 0.000 2.228 10 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 10 K C 0.631 177.071 176.600 -0.266 0.000 1.051 10 K CA 1.037 57.147 56.287 -0.294 0.000 0.960 10 K CB 0.111 32.498 32.500 -0.188 0.000 0.743 10 K HN 0.753 nan 8.250 nan 0.000 0.458 11 Q N 1.096 120.639 119.800 -0.429 0.000 3.064 11 Q HA 0.184 4.524 4.340 -0.001 0.000 0.258 11 Q C -2.205 173.763 176.000 -0.054 0.000 0.972 11 Q CA -1.779 53.955 55.803 -0.115 0.000 0.761 11 Q CB 1.853 30.657 28.738 0.109 0.000 1.281 11 Q HN 0.095 nan 8.270 nan 0.000 0.455 12 P HA -0.220 nan 4.420 nan 0.000 0.225 12 P C 0.801 178.118 177.300 0.028 0.000 1.148 12 P CA 1.208 64.227 63.100 -0.135 0.000 0.779 12 P CB 0.448 32.146 31.700 -0.003 0.000 0.780 13 E N 0.609 120.850 120.200 0.068 0.000 2.358 13 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 13 E C 0.313 176.975 176.600 0.103 0.000 1.010 13 E CA 0.439 56.889 56.400 0.083 0.000 0.856 13 E CB -0.608 29.131 29.700 0.066 0.000 0.795 13 E HN 0.353 nan 8.360 nan 0.000 0.504 14 E N 1.728 122.027 120.200 0.165 0.000 2.313 14 E HA 0.110 4.460 4.350 -0.001 0.000 0.276 14 E C -1.906 174.779 176.600 0.143 0.000 1.031 14 E CA -2.004 54.499 56.400 0.173 0.000 0.857 14 E CB 1.298 31.157 29.700 0.264 0.000 1.040 14 E HN -0.060 nan 8.360 nan 0.000 0.408 15 P HA -0.220 nan 4.420 nan 0.000 0.218 15 P C 0.973 178.293 177.300 0.034 0.000 1.148 15 P CA 0.951 64.091 63.100 0.067 0.000 0.822 15 P CB 0.065 31.799 31.700 0.057 0.000 0.784 16 W N -0.020 121.187 121.300 -0.155 0.000 2.302 16 W HA -0.250 4.410 4.660 -0.001 0.000 0.320 16 W C 1.491 177.765 176.519 -0.408 0.000 1.241 16 W CA 1.602 58.749 57.345 -0.330 0.000 1.264 16 W CB -1.102 28.058 29.460 -0.499 0.000 1.154 16 W HN -0.030 nan 8.180 nan 0.000 0.483 17 F N 0.683 120.601 119.950 -0.053 0.000 2.293 17 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 17 F C 2.734 178.297 175.800 -0.396 0.000 1.089 17 F CA 1.367 59.206 58.000 -0.268 0.000 1.377 17 F CB -0.707 38.155 39.000 -0.231 0.000 1.051 17 F HN -0.091 nan 8.300 nan 0.000 0.511 18 Q N -0.177 119.589 119.800 -0.056 0.000 2.096 18 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 18 Q C 2.063 178.102 176.000 0.064 0.000 0.982 18 Q CA 2.111 57.948 55.803 0.058 0.000 0.850 18 Q CB -0.494 28.307 28.738 0.105 0.000 0.901 18 Q HN 0.327 nan 8.270 nan 0.000 0.422 19 T N 0.818 115.337 114.554 -0.058 0.000 2.821 19 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 19 T C 1.461 176.134 174.700 -0.045 0.000 1.046 19 T CA 1.095 63.171 62.100 -0.040 0.000 1.139 19 T CB -0.113 68.644 68.868 -0.186 0.000 0.871 19 T HN 0.313 nan 8.240 nan 0.000 0.454 20 E N -0.033 120.014 120.200 -0.255 0.000 2.058 20 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 20 E C 2.059 178.524 176.600 -0.225 0.000 0.997 20 E CA 1.007 57.267 56.400 -0.233 0.000 0.801 20 E CB -0.105 29.486 29.700 -0.181 0.000 0.746 20 E HN 0.495 nan 8.360 nan 0.000 0.450 21 W N 1.624 122.729 121.300 -0.324 0.000 2.335 21 W HA -0.168 4.492 4.660 -0.001 0.000 0.311 21 W C 2.375 178.782 176.519 -0.187 0.000 1.213 21 W CA 0.992 58.145 57.345 -0.320 0.000 1.274 21 W CB -0.781 28.602 29.460 -0.128 0.000 1.148 21 W HN 0.055 nan 8.180 nan 0.000 0.498 22 K N -0.815 119.672 120.400 0.145 0.000 2.057 22 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 22 K C 2.039 178.587 176.600 -0.087 0.000 1.049 22 K CA 1.722 58.013 56.287 0.006 0.000 0.931 22 K CB -0.737 31.768 32.500 0.009 0.000 0.714 22 K HN -0.023 nan 8.250 nan 0.000 0.440 23 F N 0.491 120.424 119.950 -0.028 0.000 2.456 23 F HA 0.100 4.627 4.527 -0.001 0.000 0.298 23 F C 2.233 178.051 175.800 0.030 0.000 1.104 23 F CA 0.741 58.771 58.000 0.051 0.000 1.435 23 F CB -0.165 38.883 39.000 0.079 0.000 1.078 23 F HN 0.136 nan 8.300 nan 0.000 0.546 24 A N -0.139 122.717 122.820 0.060 0.000 1.930 24 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 24 A C 1.984 179.546 177.584 -0.036 0.000 1.175 24 A CA 1.925 53.986 52.037 0.039 0.000 0.627 24 A CB -0.673 18.290 19.000 -0.062 0.000 0.815 24 A HN 0.206 nan 8.150 nan 0.000 0.443 25 D N -0.037 120.308 120.400 -0.091 0.000 2.117 25 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 25 D C 1.952 178.119 176.300 -0.223 0.000 0.987 25 D CA 1.383 55.284 54.000 -0.164 0.000 0.829 25 D CB -0.230 40.477 40.800 -0.156 0.000 0.961 25 D HN 0.500 nan 8.370 nan 0.000 0.460 26 K N 0.595 120.885 120.400 -0.183 0.000 2.026 26 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 26 K C 2.172 178.664 176.600 -0.181 0.000 1.048 26 K CA 1.170 57.376 56.287 -0.135 0.000 0.929 26 K CB -0.138 32.346 32.500 -0.028 0.000 0.713 26 K HN 0.025 nan 8.250 nan 0.000 0.439 27 A N 1.400 123.993 122.820 -0.379 0.000 1.908 27 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 27 A C 2.438 179.568 177.584 -0.756 0.000 1.181 27 A CA 2.058 53.641 52.037 -0.756 0.000 0.627 27 A CB -1.291 17.203 19.000 -0.843 0.000 0.818 27 A HN 0.452 nan 8.150 nan 0.000 0.445 28 G N -0.273 107.941 108.800 -0.977 0.000 2.421 28 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 28 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 28 G C 1.668 176.052 174.900 -0.861 0.000 1.171 28 G CA 1.219 45.336 45.100 -1.639 0.000 0.775 28 G HN 0.591 nan 8.290 nan 0.000 0.543 29 K N 0.356 120.463 120.400 -0.489 0.000 2.057 29 K HA -0.028 4.292 4.320 -0.001 0.000 0.207 29 K C 2.162 178.612 176.600 -0.251 0.000 1.049 29 K CA 1.388 57.498 56.287 -0.295 0.000 0.931 29 K CB -0.099 32.288 32.500 -0.189 0.000 0.714 29 K HN 0.108 nan 8.250 nan 0.000 0.440 30 D N 0.569 120.830 120.400 -0.232 0.000 2.117 30 D HA -0.089 4.550 4.640 -0.001 0.000 0.198 30 D C 1.671 177.868 176.300 -0.172 0.000 0.982 30 D CA 1.099 55.022 54.000 -0.127 0.000 0.828 30 D CB 0.075 40.881 40.800 0.009 0.000 0.967 30 D HN 0.125 nan 8.370 nan 0.000 0.464 31 L N -1.083 119.945 121.223 -0.326 0.000 2.513 31 L HA 0.259 4.599 4.340 -0.001 0.000 0.222 31 L C 0.838 177.493 176.870 -0.359 0.000 1.096 31 L CA 0.256 54.871 54.840 -0.375 0.000 0.857 31 L CB 0.273 42.013 42.059 -0.531 0.000 1.026 31 L HN 0.076 nan 8.230 nan 0.000 0.469 32 G N 1.316 109.920 108.800 -0.326 0.000 2.638 32 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.269 32 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.269 32 G C -0.397 174.501 174.900 -0.004 0.000 1.141 32 G CA -0.003 45.003 45.100 -0.156 0.000 1.081 32 G HN 0.281 nan 8.290 nan 0.000 0.527 33 F N -1.961 117.921 119.950 -0.113 0.000 2.645 33 F HA 0.863 5.389 4.527 -0.001 0.000 0.310 33 F C -0.508 175.271 175.800 -0.034 0.000 1.102 33 F CA -1.882 56.103 58.000 -0.025 0.000 0.952 33 F CB 1.416 40.443 39.000 0.044 0.000 1.326 33 F HN 0.194 nan 8.300 nan 0.000 0.456 34 E N 1.452 121.794 120.200 0.235 0.000 2.191 34 E HA 0.590 4.940 4.350 -0.001 0.000 0.278 34 E C -1.598 175.140 176.600 0.229 0.000 0.972 34 E CA -0.926 55.542 56.400 0.115 0.000 0.804 34 E CB 1.946 31.689 29.700 0.072 0.000 1.110 34 E HN 0.637 nan 8.360 nan 0.000 0.394 35 V N 6.331 126.329 119.914 0.140 0.000 2.350 35 V HA 0.280 4.400 4.120 -0.001 0.000 0.276 35 V C 0.188 176.313 176.094 0.052 0.000 1.028 35 V CA -0.549 61.859 62.300 0.179 0.000 0.860 35 V CB 0.951 32.863 31.823 0.148 0.000 0.990 35 V HN 0.644 nan 8.190 nan 0.000 0.453 36 I N 5.423 126.035 120.570 0.070 0.000 2.337 36 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 36 I C 0.473 176.561 176.117 -0.048 0.000 1.046 36 I CA -0.109 61.184 61.300 -0.012 0.000 1.324 36 I CB 0.596 38.602 38.000 0.011 0.000 1.409 36 I HN 0.508 nan 8.210 nan 0.000 0.494 37 K N 7.834 128.086 120.400 -0.246 0.000 2.267 37 K HA 0.594 4.913 4.320 -0.001 0.000 0.282 37 K C -0.782 175.682 176.600 -0.227 0.000 1.078 37 K CA -0.210 55.760 56.287 -0.528 0.000 0.903 37 K CB 1.083 32.740 32.500 -1.405 0.000 1.111 37 K HN 0.492 nan 8.250 nan 0.000 0.475 38 I N 1.919 122.604 120.570 0.191 0.000 2.608 38 I HA 0.336 4.505 4.170 -0.001 0.000 0.295 38 I C -0.353 176.018 176.117 0.424 0.000 1.049 38 I CA -1.036 60.402 61.300 0.230 0.000 1.063 38 I CB 2.122 40.180 38.000 0.096 0.000 1.248 38 I HN 0.545 nan 8.210 nan 0.000 0.424 39 A N 5.199 128.205 122.820 0.310 0.000 2.301 39 A HA 0.623 4.942 4.320 -0.001 0.000 0.298 39 A C -0.069 177.572 177.584 0.094 0.000 1.185 39 A CA -0.391 51.779 52.037 0.222 0.000 0.830 39 A CB 0.619 19.735 19.000 0.194 0.000 1.112 39 A HN 0.682 nan 8.150 nan 0.000 0.508 40 V N 1.223 121.158 119.914 0.035 0.000 2.361 40 V HA 0.368 4.487 4.120 -0.001 0.000 0.252 40 V C -2.257 173.826 176.094 -0.019 0.000 0.986 40 V CA -1.204 61.098 62.300 0.004 0.000 1.033 40 V CB 0.737 32.560 31.823 -0.001 0.000 1.282 40 V HN 0.636 nan 8.190 nan 0.000 0.514 41 P HA 0.075 nan 4.420 nan 0.000 0.237 41 P C -0.042 177.251 177.300 -0.011 0.000 1.178 41 P CA 1.148 64.238 63.100 -0.017 0.000 0.766 41 P CB 0.155 31.853 31.700 -0.003 0.000 0.876 42 D N -3.507 116.887 120.400 -0.010 0.000 2.626 42 D HA 0.306 4.945 4.640 -0.001 0.000 0.278 42 D C 1.290 177.581 176.300 -0.015 0.000 1.211 42 D CA -0.845 53.150 54.000 -0.010 0.000 0.903 42 D CB -0.155 40.642 40.800 -0.005 0.000 1.408 42 D HN -0.181 nan 8.370 nan 0.000 0.454 43 G N -0.584 108.206 108.800 -0.017 0.000 2.422 43 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 43 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 43 G C 1.053 175.940 174.900 -0.022 0.000 1.146 43 G CA 1.018 46.103 45.100 -0.025 0.000 0.769 43 G HN 0.659 nan 8.290 nan 0.000 0.547 44 E N 0.417 120.608 120.200 -0.015 0.000 2.072 44 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 44 E C 2.362 178.953 176.600 -0.014 0.000 0.985 44 E CA 0.952 57.345 56.400 -0.013 0.000 0.801 44 E CB -0.087 29.608 29.700 -0.008 0.000 0.750 44 E HN 0.373 nan 8.360 nan 0.000 0.452 45 K N -0.285 120.107 120.400 -0.013 0.000 2.148 45 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 45 K C 2.179 178.764 176.600 -0.024 0.000 1.050 45 K CA 1.568 57.847 56.287 -0.013 0.000 0.942 45 K CB -0.043 32.454 32.500 -0.004 0.000 0.724 45 K HN 0.104 nan 8.250 nan 0.000 0.446 46 T N 1.850 116.387 114.554 -0.029 0.000 2.708 46 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 46 T C 1.818 176.484 174.700 -0.057 0.000 1.037 46 T CA 1.103 63.176 62.100 -0.044 0.000 1.146 46 T CB -0.144 68.702 68.868 -0.037 0.000 0.865 46 T HN 0.110 nan 8.240 nan 0.000 0.435 47 L N 0.923 122.125 121.223 -0.035 0.000 2.072 47 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 47 L C 2.569 179.432 176.870 -0.012 0.000 1.079 47 L CA 0.838 55.667 54.840 -0.019 0.000 0.752 47 L CB -0.613 41.439 42.059 -0.011 0.000 0.906 47 L HN 0.184 nan 8.230 nan 0.000 0.436 48 N N 0.655 119.345 118.700 -0.017 0.000 2.104 48 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 48 N C 1.887 177.373 175.510 -0.040 0.000 1.024 48 N CA 1.593 54.634 53.050 -0.016 0.000 0.853 48 N CB -0.336 38.143 38.487 -0.014 0.000 1.008 48 N HN 0.304 nan 8.380 nan 0.000 0.424 49 A N 1.093 123.875 122.820 -0.063 0.000 1.933 49 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 49 A C 2.307 179.793 177.584 -0.163 0.000 1.175 49 A CA 0.907 52.885 52.037 -0.099 0.000 0.628 49 A CB -0.645 18.297 19.000 -0.097 0.000 0.814 49 A HN 0.239 nan 8.150 nan 0.000 0.444 50 I N -0.176 120.284 120.570 -0.182 0.000 2.226 50 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 50 I C 1.814 177.853 176.117 -0.130 0.000 1.100 50 I CA 1.380 62.553 61.300 -0.212 0.000 1.374 50 I CB -0.510 37.420 38.000 -0.117 0.000 1.057 50 I HN 0.219 nan 8.210 nan 0.000 0.413 51 D N 0.297 120.679 120.400 -0.029 0.000 2.123 51 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 51 D C 2.311 178.502 176.300 -0.181 0.000 0.992 51 D CA 1.507 55.469 54.000 -0.064 0.000 0.833 51 D CB -0.192 40.639 40.800 0.052 0.000 0.954 51 D HN 0.172 nan 8.370 nan 0.000 0.455 52 S N -0.291 115.333 115.700 -0.126 0.000 2.356 52 S HA -0.079 4.391 4.470 -0.001 0.000 0.223 52 S C 2.162 176.675 174.600 -0.145 0.000 1.032 52 S CA 0.571 58.702 58.200 -0.115 0.000 1.005 52 S CB -0.300 62.852 63.200 -0.080 0.000 0.867 52 S HN 0.181 nan 8.310 nan 0.000 0.449 53 L N 1.098 122.220 121.223 -0.168 0.000 2.043 53 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 53 L C 2.933 179.692 176.870 -0.186 0.000 1.075 53 L CA 1.412 56.163 54.840 -0.148 0.000 0.752 53 L CB -0.734 41.241 42.059 -0.140 0.000 0.891 53 L HN 0.436 nan 8.230 nan 0.000 0.432 54 A N -0.159 122.454 122.820 -0.345 0.000 1.933 54 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 54 A C 2.489 179.895 177.584 -0.297 0.000 1.175 54 A CA 1.685 53.427 52.037 -0.493 0.000 0.628 54 A CB -0.669 17.529 19.000 -1.337 0.000 0.814 54 A HN 0.421 nan 8.150 nan 0.000 0.444 55 A N -0.944 121.738 122.820 -0.229 0.000 2.015 55 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 55 A C 2.252 179.781 177.584 -0.091 0.000 1.163 55 A CA 1.776 53.736 52.037 -0.129 0.000 0.646 55 A CB -0.531 18.410 19.000 -0.098 0.000 0.806 55 A HN 0.411 nan 8.150 nan 0.000 0.448 56 S N -1.908 113.738 115.700 -0.091 0.000 2.527 56 S HA 0.326 4.795 4.470 -0.001 0.000 0.222 56 S C 1.457 176.030 174.600 -0.045 0.000 0.985 56 S CA 0.895 59.060 58.200 -0.058 0.000 0.921 56 S CB 0.079 63.249 63.200 -0.050 0.000 0.772 56 S HN 1.557 nan 8.310 nan 0.000 0.529 57 G N 1.152 109.916 108.800 -0.060 0.000 2.157 57 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.239 57 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.239 57 G C 0.178 175.063 174.900 -0.025 0.000 0.982 57 G CA -0.111 44.965 45.100 -0.039 0.000 0.650 57 G HN 0.822 nan 8.290 nan 0.000 0.527 58 A N -0.069 122.736 122.820 -0.024 0.000 2.498 58 A HA 0.579 4.899 4.320 -0.001 0.000 0.239 58 A C 1.381 178.969 177.584 0.007 0.000 1.068 58 A CA 0.956 52.999 52.037 0.009 0.000 0.766 58 A CB 0.406 19.425 19.000 0.031 0.000 1.003 58 A HN 0.204 nan 8.150 nan 0.000 0.497 59 K N 1.205 121.604 120.400 -0.002 0.000 2.379 59 K HA 0.257 4.577 4.320 -0.001 0.000 0.194 59 K C 0.815 177.372 176.600 -0.073 0.000 1.031 59 K CA 0.984 57.244 56.287 -0.044 0.000 1.037 59 K CB 0.092 32.545 32.500 -0.079 0.000 0.824 59 K HN 1.007 nan 8.250 nan 0.000 0.516 60 G N 0.665 109.458 108.800 -0.012 0.000 2.342 60 G HA2 0.479 4.439 3.960 -0.001 0.000 0.297 60 G HA3 0.479 4.439 3.960 -0.001 0.000 0.297 60 G C -1.830 173.142 174.900 0.119 0.000 1.313 60 G CA -0.931 44.120 45.100 -0.082 0.000 0.830 60 G HN 0.052 nan 8.290 nan 0.000 0.506 61 F N -1.992 117.930 119.950 -0.046 0.000 2.719 61 F HA 0.746 5.272 4.527 -0.001 0.000 0.309 61 F C -0.939 174.830 175.800 -0.052 0.000 1.138 61 F CA -1.442 56.545 58.000 -0.021 0.000 0.943 61 F CB 1.090 40.098 39.000 0.013 0.000 1.304 61 F HN 0.473 nan 8.300 nan 0.000 0.445 62 V N 3.190 123.117 119.914 0.020 0.000 2.539 62 V HA 0.626 4.745 4.120 -0.001 0.000 0.292 62 V C -0.300 175.729 176.094 -0.109 0.000 1.045 62 V CA -0.672 61.483 62.300 -0.243 0.000 0.945 62 V CB 1.613 32.995 31.823 -0.734 0.000 0.993 62 V HN 0.852 nan 8.190 nan 0.000 0.464 63 I N 3.576 124.128 120.570 -0.031 0.000 2.680 63 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 63 I C -1.181 175.029 176.117 0.154 0.000 1.244 63 I CA -0.324 61.065 61.300 0.148 0.000 1.042 63 I CB 1.660 39.920 38.000 0.435 0.000 1.277 63 I HN 0.761 nan 8.210 nan 0.000 0.423 64 C N 6.730 126.110 119.300 0.134 0.000 2.250 64 C HA 0.490 4.949 4.460 -0.001 0.000 0.319 64 C C 0.632 175.685 174.990 0.106 0.000 1.124 64 C CA -0.161 58.959 59.018 0.170 0.000 1.527 64 C CB -0.348 27.515 27.740 0.205 0.000 2.001 64 C HN 0.856 nan 8.230 nan 0.000 0.435 65 T N 6.927 121.598 114.554 0.196 0.000 2.932 65 T HA 0.191 4.541 4.350 -0.001 0.000 0.312 65 T C -0.868 173.864 174.700 0.054 0.000 1.071 65 T CA -0.693 61.474 62.100 0.112 0.000 1.128 65 T CB 1.040 69.977 68.868 0.113 0.000 0.984 65 T HN 0.698 nan 8.240 nan 0.000 0.549 66 P HA 0.128 nan 4.420 nan 0.000 0.229 66 P C -0.140 177.168 177.300 0.014 0.000 1.160 66 P CA 0.732 63.832 63.100 0.001 0.000 0.777 66 P CB 0.257 31.949 31.700 -0.014 0.000 0.814 67 D N -0.904 119.500 120.400 0.008 0.000 2.763 67 D HA 0.216 4.855 4.640 -0.001 0.000 0.235 67 D C -2.235 174.062 176.300 -0.005 0.000 1.334 67 D CA -2.256 51.746 54.000 0.003 0.000 0.950 67 D CB 1.503 42.294 40.800 -0.016 0.000 1.433 67 D HN -0.283 nan 8.370 nan 0.000 0.580 68 P HA -0.111 nan 4.420 nan 0.000 0.218 68 P C 0.828 178.118 177.300 -0.015 0.000 1.148 68 P CA 1.076 64.210 63.100 0.056 0.000 0.822 68 P CB 0.295 32.052 31.700 0.094 0.000 0.784 69 K N -0.773 119.613 120.400 -0.023 0.000 2.439 69 K HA 0.032 4.351 4.320 -0.001 0.000 0.197 69 K C 1.547 178.097 176.600 -0.084 0.000 1.041 69 K CA 0.531 56.796 56.287 -0.037 0.000 0.970 69 K CB -0.431 32.058 32.500 -0.018 0.000 0.773 69 K HN 0.234 nan 8.250 nan 0.000 0.479 70 L N 0.071 121.214 121.223 -0.134 0.000 2.610 70 L HA -0.014 4.326 4.340 -0.001 0.000 0.232 70 L C 2.144 178.825 176.870 -0.314 0.000 1.149 70 L CA 0.074 54.807 54.840 -0.177 0.000 0.872 70 L CB -0.393 41.567 42.059 -0.166 0.000 0.992 70 L HN 0.254 nan 8.230 nan 0.000 0.447 71 G N -0.300 108.244 108.800 -0.427 0.000 2.476 71 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 71 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 71 G C 1.711 176.465 174.900 -0.244 0.000 1.164 71 G CA 1.093 45.803 45.100 -0.651 0.000 0.768 71 G HN 0.391 nan 8.290 nan 0.000 0.560 72 S N 1.154 116.795 115.700 -0.098 0.000 2.359 72 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 72 S C 2.798 177.377 174.600 -0.034 0.000 1.035 72 S CA 1.455 59.639 58.200 -0.027 0.000 1.018 72 S CB -0.520 62.670 63.200 -0.017 0.000 0.876 72 S HN 0.643 nan 8.310 nan 0.000 0.448 73 A N 1.253 124.034 122.820 -0.066 0.000 1.902 73 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 73 A C 2.106 179.674 177.584 -0.028 0.000 1.181 73 A CA 1.259 53.267 52.037 -0.047 0.000 0.623 73 A CB -0.720 18.247 19.000 -0.055 0.000 0.818 73 A HN 0.481 nan 8.150 nan 0.000 0.443 74 I N -0.523 120.008 120.570 -0.065 0.000 2.226 74 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 74 I C 2.344 178.543 176.117 0.137 0.000 1.100 74 I CA 1.076 62.399 61.300 0.038 0.000 1.374 74 I CB -0.298 37.669 38.000 -0.056 0.000 1.057 74 I HN 0.153 nan 8.210 nan 0.000 0.413 75 V N 0.973 120.953 119.914 0.110 0.000 2.295 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 75 V C 2.733 178.868 176.094 0.069 0.000 1.049 75 V CA 2.014 64.394 62.300 0.132 0.000 1.024 75 V CB -1.060 30.851 31.823 0.146 0.000 0.648 75 V HN 0.499 nan 8.190 nan 0.000 0.447 76 A N -0.558 122.282 122.820 0.032 0.000 1.883 76 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 76 A C 2.351 179.917 177.584 -0.031 0.000 1.186 76 A CA 2.124 54.158 52.037 -0.005 0.000 0.624 76 A CB -0.495 18.492 19.000 -0.021 0.000 0.822 76 A HN 0.476 nan 8.150 nan 0.000 0.444 77 K N -0.706 119.686 120.400 -0.013 0.000 2.057 77 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 77 K C 2.357 178.959 176.600 0.005 0.000 1.049 77 K CA 1.104 57.357 56.287 -0.057 0.000 0.931 77 K CB -0.329 32.200 32.500 0.049 0.000 0.714 77 K HN 0.450 nan 8.250 nan 0.000 0.440 78 A N 1.942 124.860 122.820 0.163 0.000 1.902 78 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 78 A C 2.049 179.689 177.584 0.092 0.000 1.181 78 A CA 1.248 53.428 52.037 0.238 0.000 0.623 78 A CB -0.400 18.729 19.000 0.215 0.000 0.818 78 A HN 0.273 nan 8.150 nan 0.000 0.443 79 R N -0.726 119.787 120.500 0.021 0.000 2.091 79 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 79 R C 2.323 178.596 176.300 -0.045 0.000 1.136 79 R CA 1.284 57.374 56.100 -0.016 0.000 0.959 79 R CB -0.984 29.306 30.300 -0.018 0.000 0.856 79 R HN 0.487 nan 8.270 nan 0.000 0.437 80 G N 0.342 109.067 108.800 -0.126 0.000 2.462 80 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 80 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 80 G C 0.896 175.687 174.900 -0.181 0.000 1.121 80 G CA 0.595 45.559 45.100 -0.226 0.000 0.758 80 G HN 0.419 nan 8.290 nan 0.000 0.559 81 Y N 0.075 120.383 120.300 0.013 0.000 2.485 81 Y HA 0.171 4.720 4.550 -0.001 0.000 0.260 81 Y C 0.529 176.423 175.900 -0.011 0.000 1.173 81 Y CA -0.462 57.643 58.100 0.009 0.000 1.252 81 Y CB 0.633 39.111 38.460 0.030 0.000 1.123 81 Y HN 0.076 nan 8.280 nan 0.000 0.524 82 D N 0.716 121.171 120.400 0.091 0.000 2.746 82 D HA -0.204 4.435 4.640 -0.001 0.000 0.236 82 D C -0.325 175.958 176.300 -0.030 0.000 1.129 82 D CA 0.941 54.945 54.000 0.007 0.000 0.691 82 D CB -1.240 39.560 40.800 0.000 0.000 1.077 82 D HN 0.401 nan 8.370 nan 0.000 0.432 83 M N 0.133 119.727 119.600 -0.011 0.000 2.336 83 M HA 0.228 4.708 4.480 -0.001 0.000 0.342 83 M C 0.630 176.771 176.300 -0.266 0.000 1.128 83 M CA -0.594 54.663 55.300 -0.072 0.000 1.016 83 M CB 1.958 34.630 32.600 0.120 0.000 1.665 83 M HN -0.334 nan 8.290 nan 0.000 0.445 84 K N 2.333 122.454 120.400 -0.466 0.000 2.174 84 K HA 0.611 4.930 4.320 -0.001 0.000 0.275 84 K C -0.962 175.245 176.600 -0.656 0.000 1.015 84 K CA -0.441 55.378 56.287 -0.780 0.000 0.933 84 K CB 1.711 33.415 32.500 -1.326 0.000 1.025 84 K HN 0.436 nan 8.250 nan 0.000 0.463 85 V N 3.944 123.532 119.914 -0.545 0.000 2.604 85 V HA 0.515 4.634 4.120 -0.001 0.000 0.305 85 V C -0.001 176.020 176.094 -0.121 0.000 1.043 85 V CA -0.892 61.097 62.300 -0.519 0.000 0.888 85 V CB 1.890 33.440 31.823 -0.455 0.000 0.995 85 V HN 0.595 nan 8.190 nan 0.000 0.429 86 I N 2.925 123.398 120.570 -0.160 0.000 2.498 86 I HA 0.708 4.877 4.170 -0.001 0.000 0.290 86 I C 0.195 176.214 176.117 -0.162 0.000 1.032 86 I CA -0.711 60.546 61.300 -0.073 0.000 1.073 86 I CB 2.096 40.103 38.000 0.011 0.000 1.251 86 I HN 0.718 nan 8.210 nan 0.000 0.426 87 A N 5.833 128.511 122.820 -0.237 0.000 2.309 87 A HA 0.678 4.997 4.320 -0.001 0.000 0.298 87 A C -0.801 176.741 177.584 -0.069 0.000 1.165 87 A CA -0.426 51.470 52.037 -0.235 0.000 0.821 87 A CB 1.415 20.105 19.000 -0.516 0.000 1.102 87 A HN 0.486 nan 8.150 nan 0.000 0.500 88 V N 2.739 122.678 119.914 0.041 0.000 2.604 88 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 88 V C 0.224 176.477 176.094 0.264 0.000 1.043 88 V CA 0.223 62.609 62.300 0.143 0.000 0.888 88 V CB 1.240 33.187 31.823 0.207 0.000 0.995 88 V HN 1.131 nan 8.190 nan 0.000 0.429 89 D N 3.058 123.629 120.400 0.284 0.000 3.958 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.210 89 D C 0.072 176.515 176.300 0.237 0.000 1.329 89 D CA 2.281 56.478 54.000 0.328 0.000 2.355 89 D CB -0.608 40.491 40.800 0.498 0.000 1.233 89 D HN 0.715 nan 8.370 nan 0.000 0.407 90 D N 1.849 122.392 120.400 0.238 0.000 2.349 90 D HA 0.304 4.944 4.640 -0.001 0.000 0.232 90 D C 0.066 176.493 176.300 0.211 0.000 1.071 90 D CA -0.156 53.969 54.000 0.207 0.000 0.832 90 D CB 1.185 42.115 40.800 0.217 0.000 1.086 90 D HN 0.174 nan 8.370 nan 0.000 0.504 91 Q N 2.241 122.144 119.800 0.172 0.000 2.327 91 Q HA 0.173 4.513 4.340 -0.001 0.000 0.254 91 Q C -0.490 175.687 176.000 0.294 0.000 0.952 91 Q CA -0.485 55.413 55.803 0.159 0.000 0.884 91 Q CB 0.527 29.322 28.738 0.094 0.000 1.224 91 Q HN 0.209 nan 8.270 nan 0.000 0.422 92 F N 2.752 122.735 119.950 0.055 0.000 2.518 92 F HA 0.214 4.741 4.527 -0.001 0.000 0.359 92 F C 0.515 176.332 175.800 0.029 0.000 1.118 92 F CA -0.656 57.370 58.000 0.045 0.000 1.287 92 F CB 0.496 39.524 39.000 0.048 0.000 1.132 92 F HN 0.368 nan 8.300 nan 0.000 0.587 93 V N 0.806 120.830 119.914 0.184 0.000 3.040 93 V HA 0.635 4.754 4.120 -0.001 0.000 0.312 93 V C -0.459 175.674 176.094 0.064 0.000 1.115 93 V CA -1.266 61.095 62.300 0.101 0.000 0.998 93 V CB 1.775 33.639 31.823 0.067 0.000 1.042 93 V HN 0.737 nan 8.190 nan 0.000 0.433 94 N N 2.668 121.397 118.700 0.048 0.000 2.328 94 N HA 0.463 5.202 4.740 -0.001 0.000 0.277 94 N C 1.279 176.798 175.510 0.015 0.000 1.286 94 N CA 0.214 53.281 53.050 0.029 0.000 0.949 94 N CB 0.294 38.798 38.487 0.027 0.000 1.136 94 N HN 1.080 nan 8.380 nan 0.000 0.550 95 A N -0.030 122.794 122.820 0.008 0.000 1.892 95 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 95 A C 1.885 179.473 177.584 0.006 0.000 1.188 95 A CA 2.011 54.050 52.037 0.003 0.000 0.631 95 A CB -0.914 18.087 19.000 0.002 0.000 0.822 95 A HN 0.767 nan 8.150 nan 0.000 0.447 96 K N -1.899 118.506 120.400 0.008 0.000 2.439 96 K HA 0.162 4.481 4.320 -0.001 0.000 0.197 96 K C 1.174 177.780 176.600 0.010 0.000 1.041 96 K CA 0.622 56.913 56.287 0.008 0.000 0.970 96 K CB -0.131 32.373 32.500 0.007 0.000 0.773 96 K HN 0.790 nan 8.250 nan 0.000 0.479 97 G N 0.863 109.672 108.800 0.014 0.000 2.179 97 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 97 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 97 G C -0.322 174.588 174.900 0.018 0.000 0.990 97 G CA -0.325 44.785 45.100 0.017 0.000 0.646 97 G HN 0.132 nan 8.290 nan 0.000 0.517 98 K N 1.441 121.851 120.400 0.017 0.000 2.205 98 K HA 0.571 4.890 4.320 -0.001 0.000 0.279 98 K C -2.310 174.304 176.600 0.024 0.000 1.027 98 K CA -2.109 54.186 56.287 0.013 0.000 0.932 98 K CB 0.919 33.424 32.500 0.008 0.000 1.032 98 K HN -0.001 nan 8.250 nan 0.000 0.466 99 P HA -0.029 nan 4.420 nan 0.000 0.262 99 P C -0.595 176.727 177.300 0.036 0.000 1.182 99 P CA 0.580 63.694 63.100 0.023 0.000 0.761 99 P CB 0.354 32.038 31.700 -0.026 0.000 0.795 100 M N 3.259 122.907 119.600 0.080 0.000 3.011 100 M HA 0.034 4.514 4.480 -0.001 0.000 0.292 100 M C 0.637 176.959 176.300 0.037 0.000 1.440 100 M CA 0.148 55.499 55.300 0.086 0.000 1.552 100 M CB -0.092 32.613 32.600 0.175 0.000 1.187 100 M HN 0.261 nan 8.290 nan 0.000 0.520 101 D N 0.766 121.168 120.400 0.004 0.000 2.351 101 D HA -0.112 4.528 4.640 -0.001 0.000 0.216 101 D C 2.011 178.301 176.300 -0.017 0.000 0.968 101 D CA 1.429 55.413 54.000 -0.027 0.000 0.899 101 D CB 0.105 40.879 40.800 -0.043 0.000 0.907 101 D HN 0.578 nan 8.370 nan 0.000 0.514 102 T N -2.467 112.090 114.554 0.004 0.000 3.088 102 T HA 0.049 4.399 4.350 -0.001 0.000 0.259 102 T C 0.961 175.666 174.700 0.010 0.000 1.122 102 T CA -0.101 62.005 62.100 0.010 0.000 1.095 102 T CB 0.073 68.962 68.868 0.034 0.000 0.930 102 T HN -0.198 nan 8.240 nan 0.000 0.508 103 V N 3.828 123.734 119.914 -0.012 0.000 2.406 103 V HA 0.339 4.459 4.120 -0.001 0.000 0.272 103 V C -2.241 173.791 176.094 -0.103 0.000 1.043 103 V CA -2.181 60.082 62.300 -0.061 0.000 0.915 103 V CB 0.939 32.642 31.823 -0.200 0.000 0.988 103 V HN 0.241 nan 8.190 nan 0.000 0.466 104 P HA 0.193 nan 4.420 nan 0.000 0.266 104 P C -0.875 176.364 177.300 -0.101 0.000 1.195 104 P CA -0.040 62.995 63.100 -0.108 0.000 0.768 104 P CB 0.535 32.130 31.700 -0.174 0.000 0.838 105 L N 4.202 125.407 121.223 -0.031 0.000 2.408 105 L HA 0.573 4.913 4.340 -0.001 0.000 0.268 105 L C -1.450 175.394 176.870 -0.044 0.000 0.986 105 L CA -0.637 54.199 54.840 -0.008 0.000 0.820 105 L CB 2.309 44.428 42.059 0.100 0.000 1.303 105 L HN 0.046 nan 8.230 nan 0.000 0.411 106 V N 6.391 126.258 119.914 -0.078 0.000 2.409 106 V HA 0.721 4.841 4.120 -0.001 0.000 0.291 106 V C 0.063 176.015 176.094 -0.236 0.000 1.020 106 V CA -0.257 61.929 62.300 -0.191 0.000 0.848 106 V CB 1.309 33.038 31.823 -0.157 0.000 0.990 106 V HN 0.971 nan 8.190 nan 0.000 0.430 107 M N 5.262 124.669 119.600 -0.322 0.000 2.773 107 M HA 0.767 5.247 4.480 -0.001 0.000 0.270 107 M C -1.694 174.544 176.300 -0.104 0.000 1.238 107 M CA -0.967 54.241 55.300 -0.154 0.000 0.832 107 M CB 2.069 34.724 32.600 0.092 0.000 1.672 107 M HN 0.368 nan 8.290 nan 0.000 0.480 108 L N 0.693 122.032 121.223 0.192 0.000 2.468 108 L HA 0.874 5.213 4.340 -0.001 0.000 0.254 108 L C 0.181 177.115 176.870 0.106 0.000 1.171 108 L CA -0.361 54.600 54.840 0.201 0.000 0.809 108 L CB -0.086 42.129 42.059 0.261 0.000 1.155 108 L HN 0.797 nan 8.230 nan 0.000 0.473 109 A N 0.515 123.385 122.820 0.083 0.000 2.990 109 A HA 0.599 4.918 4.320 -0.001 0.000 0.282 109 A C 1.457 179.080 177.584 0.065 0.000 1.688 109 A CA 0.097 52.181 52.037 0.077 0.000 1.391 109 A CB -1.079 17.953 19.000 0.054 0.000 1.112 109 A HN 1.121 nan 8.150 nan 0.000 0.588 110 A N 2.057 124.918 122.820 0.069 0.000 1.859 110 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 110 A C 2.272 179.871 177.584 0.025 0.000 1.198 110 A CA 2.630 54.690 52.037 0.039 0.000 0.629 110 A CB -1.109 17.919 19.000 0.047 0.000 0.830 110 A HN 0.555 nan 8.150 nan 0.000 0.446 111 T N -0.009 114.564 114.554 0.031 0.000 2.684 111 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 111 T C 1.999 176.707 174.700 0.013 0.000 1.036 111 T CA 1.616 63.727 62.100 0.018 0.000 1.148 111 T CB -0.192 68.688 68.868 0.020 0.000 0.863 111 T HN 0.298 nan 8.240 nan 0.000 0.436 112 K N 0.888 121.300 120.400 0.021 0.000 2.097 112 K HA 0.086 4.406 4.320 -0.001 0.000 0.206 112 K C 2.116 178.721 176.600 0.008 0.000 1.049 112 K CA 1.017 57.313 56.287 0.015 0.000 0.933 112 K CB -0.677 31.836 32.500 0.021 0.000 0.717 112 K HN 0.393 nan 8.250 nan 0.000 0.442 113 I N 0.016 120.591 120.570 0.009 0.000 2.617 113 I HA -0.104 4.065 4.170 -0.001 0.000 0.256 113 I C 2.279 178.389 176.117 -0.012 0.000 1.167 113 I CA 1.032 62.331 61.300 -0.002 0.000 1.469 113 I CB -0.365 37.633 38.000 -0.004 0.000 1.098 113 I HN 0.153 nan 8.210 nan 0.000 0.436 114 G N 0.377 109.170 108.800 -0.012 0.000 2.421 114 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 114 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 114 G C 1.528 176.418 174.900 -0.018 0.000 1.171 114 G CA 0.590 45.679 45.100 -0.018 0.000 0.775 114 G HN 0.393 nan 8.290 nan 0.000 0.543 115 E N -0.076 120.116 120.200 -0.013 0.000 2.118 115 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 115 E C 2.569 179.159 176.600 -0.015 0.000 0.992 115 E CA 0.959 57.349 56.400 -0.016 0.000 0.804 115 E CB -0.077 29.615 29.700 -0.013 0.000 0.741 115 E HN 0.236 nan 8.360 nan 0.000 0.458 116 R N 1.564 122.058 120.500 -0.011 0.000 2.096 116 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 116 R C 2.156 178.450 176.300 -0.010 0.000 1.127 116 R CA 1.805 57.900 56.100 -0.007 0.000 0.968 116 R CB -0.402 29.896 30.300 -0.004 0.000 0.861 116 R HN 0.203 nan 8.270 nan 0.000 0.440 117 Q N -0.859 118.930 119.800 -0.018 0.000 2.030 117 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 117 Q C 1.812 177.797 176.000 -0.024 0.000 0.986 117 Q CA 2.107 57.895 55.803 -0.025 0.000 0.843 117 Q CB -0.580 28.137 28.738 -0.034 0.000 0.904 117 Q HN 0.513 nan 8.270 nan 0.000 0.420 118 G N 0.002 108.787 108.800 -0.025 0.000 2.408 118 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 118 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 118 G C 1.213 176.115 174.900 0.004 0.000 1.150 118 G CA 0.753 45.838 45.100 -0.025 0.000 0.776 118 G HN 0.434 nan 8.290 nan 0.000 0.542 119 Q N 0.016 119.817 119.800 0.000 0.000 2.050 119 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 119 Q C 2.539 178.565 176.000 0.043 0.000 0.980 119 Q CA 1.309 57.124 55.803 0.019 0.000 0.840 119 Q CB -0.104 28.636 28.738 0.004 0.000 0.898 119 Q HN 0.392 nan 8.270 nan 0.000 0.424 120 E N 0.740 120.950 120.200 0.017 0.000 2.106 120 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 120 E C 2.163 178.749 176.600 -0.023 0.000 0.984 120 E CA 0.720 57.127 56.400 0.011 0.000 0.806 120 E CB -0.150 29.564 29.700 0.025 0.000 0.750 120 E HN 0.388 nan 8.360 nan 0.000 0.458 121 L N -0.118 121.086 121.223 -0.031 0.000 2.012 121 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 121 L C 2.597 179.402 176.870 -0.109 0.000 1.073 121 L CA 1.511 56.300 54.840 -0.085 0.000 0.748 121 L CB -0.544 41.474 42.059 -0.067 0.000 0.891 121 L HN 0.119 nan 8.230 nan 0.000 0.431 122 Y N 0.610 120.831 120.300 -0.132 0.000 2.200 122 Y HA -0.270 4.279 4.550 -0.001 0.000 0.290 122 Y C 2.772 178.591 175.900 -0.134 0.000 1.137 122 Y CA 1.706 59.743 58.100 -0.106 0.000 1.163 122 Y CB -0.040 38.392 38.460 -0.048 0.000 0.988 122 Y HN 0.018 nan 8.280 nan 0.000 0.518 123 K N 0.226 120.617 120.400 -0.015 0.000 2.026 123 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 123 K C 2.049 178.504 176.600 -0.242 0.000 1.048 123 K CA 1.925 58.157 56.287 -0.091 0.000 0.929 123 K CB -0.191 32.295 32.500 -0.023 0.000 0.713 123 K HN 0.272 nan 8.250 nan 0.000 0.439 124 E N 1.106 121.124 120.200 -0.303 0.000 2.106 124 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 124 E C 2.028 178.261 176.600 -0.612 0.000 0.984 124 E CA 1.352 57.461 56.400 -0.484 0.000 0.806 124 E CB -0.239 29.039 29.700 -0.704 0.000 0.750 124 E HN 0.354 nan 8.360 nan 0.000 0.458 125 M N -0.103 119.098 119.600 -0.666 0.000 2.080 125 M HA -0.277 4.203 4.480 -0.001 0.000 0.260 125 M C 2.130 178.005 176.300 -0.709 0.000 1.068 125 M CA 1.854 56.616 55.300 -0.896 0.000 1.109 125 M CB -0.085 32.102 32.600 -0.688 0.000 1.342 125 M HN 0.156 nan 8.290 nan 0.000 0.405 126 Q N -0.052 119.417 119.800 -0.551 0.000 2.050 126 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 126 Q C 2.111 177.931 176.000 -0.301 0.000 0.980 126 Q CA 1.921 57.493 55.803 -0.384 0.000 0.840 126 Q CB -0.270 28.293 28.738 -0.293 0.000 0.898 126 Q HN 0.539 nan 8.270 nan 0.000 0.424 127 K N 0.767 120.985 120.400 -0.303 0.000 2.113 127 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 127 K C 1.897 178.347 176.600 -0.249 0.000 1.047 127 K CA 1.235 57.379 56.287 -0.238 0.000 0.928 127 K CB 0.096 32.453 32.500 -0.238 0.000 0.716 127 K HN 0.066 nan 8.250 nan 0.000 0.446 128 R N -1.180 119.089 120.500 -0.385 0.000 2.240 128 R HA 0.030 4.369 4.340 -0.001 0.000 0.203 128 R C 0.903 177.082 176.300 -0.202 0.000 1.011 128 R CA 0.649 56.546 56.100 -0.339 0.000 1.007 128 R CB 0.260 30.176 30.300 -0.639 0.000 0.911 128 R HN 0.436 nan 8.270 nan 0.000 0.468 129 G N 1.034 109.709 108.800 -0.209 0.000 2.198 129 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 129 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 129 G C -0.452 174.464 174.900 0.026 0.000 1.042 129 G CA -0.242 44.807 45.100 -0.085 0.000 0.791 129 G HN 0.178 nan 8.290 nan 0.000 0.502 130 W N 0.558 121.714 121.300 -0.240 0.000 2.193 130 W HA 0.451 5.111 4.660 -0.001 0.000 0.338 130 W C 0.601 177.017 176.519 -0.172 0.000 1.310 130 W CA -0.999 56.143 57.345 -0.338 0.000 1.243 130 W CB 0.324 29.512 29.460 -0.455 0.000 1.165 130 W HN 0.266 nan 8.180 nan 0.000 0.566 131 D N 2.073 122.544 120.400 0.118 0.000 2.371 131 D HA -0.029 4.610 4.640 -0.001 0.000 0.256 131 D C 0.961 177.320 176.300 0.098 0.000 1.193 131 D CA 0.097 54.150 54.000 0.087 0.000 0.881 131 D CB 1.570 42.416 40.800 0.076 0.000 1.143 131 D HN 0.181 nan 8.370 nan 0.000 0.473 132 V N 5.248 125.184 119.914 0.037 0.000 2.469 132 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 132 V C 1.998 178.046 176.094 -0.076 0.000 1.064 132 V CA 1.899 64.177 62.300 -0.037 0.000 1.066 132 V CB -0.277 31.459 31.823 -0.146 0.000 0.667 132 V HN 0.595 nan 8.190 nan 0.000 0.461 133 K N 0.554 120.927 120.400 -0.044 0.000 2.209 133 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 133 K C 1.359 177.935 176.600 -0.040 0.000 1.048 133 K CA 1.642 57.898 56.287 -0.052 0.000 0.940 133 K CB -0.159 32.323 32.500 -0.031 0.000 0.729 133 K HN 0.787 nan 8.250 nan 0.000 0.451 134 E N 0.529 120.727 120.200 -0.003 0.000 2.569 134 E HA 0.172 4.521 4.350 -0.001 0.000 0.205 134 E C -0.524 176.027 176.600 -0.083 0.000 1.006 134 E CA -0.277 56.088 56.400 -0.058 0.000 0.985 134 E CB 0.716 30.367 29.700 -0.082 0.000 1.060 134 E HN -0.114 nan 8.360 nan 0.000 0.460 135 S N 0.624 116.328 115.700 0.007 0.000 2.638 135 S HA 0.829 5.299 4.470 -0.001 0.000 0.298 135 S C -0.477 174.148 174.600 0.042 0.000 1.111 135 S CA -0.432 57.810 58.200 0.071 0.000 1.027 135 S CB 1.798 65.227 63.200 0.382 0.000 1.064 135 S HN 0.455 nan 8.310 nan 0.000 0.525 136 A N 0.932 123.728 122.820 -0.040 0.000 2.612 136 A HA 0.717 5.036 4.320 -0.001 0.000 0.293 136 A C -1.560 176.052 177.584 0.048 0.000 1.075 136 A CA -0.582 51.443 52.037 -0.021 0.000 0.680 136 A CB 0.971 19.731 19.000 -0.400 0.000 1.279 136 A HN 0.563 nan 8.150 nan 0.000 0.411 137 V N 1.994 121.921 119.914 0.022 0.000 2.394 137 V HA 0.519 4.638 4.120 -0.001 0.000 0.282 137 V C 0.103 176.356 176.094 0.265 0.000 1.031 137 V CA -0.176 62.126 62.300 0.003 0.000 0.881 137 V CB 1.376 33.033 31.823 -0.277 0.000 0.982 137 V HN 0.882 nan 8.190 nan 0.000 0.451 138 M N 5.303 125.086 119.600 0.305 0.000 2.101 138 M HA 0.707 5.187 4.480 -0.001 0.000 0.340 138 M C -0.253 176.074 176.300 0.045 0.000 1.057 138 M CA -0.485 54.911 55.300 0.160 0.000 0.984 138 M CB 0.986 33.503 32.600 -0.138 0.000 1.560 138 M HN 0.710 nan 8.290 nan 0.000 0.435 139 A N 7.129 129.975 122.820 0.043 0.000 2.258 139 A HA 0.627 4.946 4.320 -0.001 0.000 0.316 139 A C -0.753 176.835 177.584 0.007 0.000 1.279 139 A CA -0.679 51.365 52.037 0.012 0.000 0.876 139 A CB 0.197 19.202 19.000 0.008 0.000 1.170 139 A HN 0.937 nan 8.150 nan 0.000 0.520 140 I N 3.587 124.153 120.570 -0.007 0.000 2.297 140 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 140 I C 0.711 176.829 176.117 0.002 0.000 1.033 140 I CA -0.101 61.194 61.300 -0.008 0.000 1.253 140 I CB 1.327 39.317 38.000 -0.017 0.000 1.396 140 I HN 0.718 nan 8.210 nan 0.000 0.476 141 T N 2.542 117.101 114.554 0.008 0.000 2.918 141 T HA 0.767 5.116 4.350 -0.001 0.000 0.286 141 T C -0.111 174.596 174.700 0.012 0.000 1.026 141 T CA -0.871 61.235 62.100 0.010 0.000 1.031 141 T CB 2.155 71.031 68.868 0.014 0.000 1.046 141 T HN 0.585 nan 8.240 nan 0.000 0.479 142 A N 2.234 125.062 122.820 0.012 0.000 3.204 142 A HA 0.419 4.739 4.320 -0.001 0.000 0.327 142 A C 0.964 178.558 177.584 0.017 0.000 0.998 142 A CA -0.819 51.227 52.037 0.016 0.000 0.891 142 A CB -0.555 18.456 19.000 0.018 0.000 1.061 142 A HN 0.755 nan 8.150 nan 0.000 0.478 143 N N 0.816 119.526 118.700 0.017 0.000 2.453 143 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 143 N C 0.960 176.481 175.510 0.018 0.000 1.041 143 N CA 1.262 54.322 53.050 0.017 0.000 0.900 143 N CB 0.184 38.681 38.487 0.016 0.000 0.961 143 N HN 0.719 nan 8.380 nan 0.000 0.443 144 E N -0.152 120.060 120.200 0.020 0.000 2.347 144 E HA -0.017 4.333 4.350 -0.001 0.000 0.196 144 E C 0.229 176.845 176.600 0.027 0.000 1.008 144 E CA 0.173 56.586 56.400 0.021 0.000 0.852 144 E CB 0.009 29.721 29.700 0.020 0.000 0.783 144 E HN 0.178 nan 8.360 nan 0.000 0.505 145 L N 1.286 122.527 121.223 0.030 0.000 2.262 145 L HA 0.228 4.567 4.340 -0.001 0.000 0.288 145 L C 0.504 177.395 176.870 0.035 0.000 1.035 145 L CA -0.146 54.717 54.840 0.039 0.000 0.820 145 L CB 1.269 43.354 42.059 0.043 0.000 1.204 145 L HN -0.187 nan 8.230 nan 0.000 0.424 146 D N 1.575 121.999 120.400 0.039 0.000 2.116 146 D HA -0.258 4.381 4.640 -0.001 0.000 0.193 146 D C 1.705 178.024 176.300 0.033 0.000 0.998 146 D CA 2.153 56.173 54.000 0.033 0.000 0.836 146 D CB 0.390 41.211 40.800 0.034 0.000 0.951 146 D HN 0.732 nan 8.370 nan 0.000 0.449 147 T N -1.449 113.133 114.554 0.046 0.000 2.788 147 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 147 T C 1.810 176.520 174.700 0.016 0.000 1.044 147 T CA 1.751 63.876 62.100 0.041 0.000 1.139 147 T CB -0.489 68.416 68.868 0.061 0.000 0.867 147 T HN 0.243 nan 8.240 nan 0.000 0.454 148 A N 1.195 124.023 122.820 0.013 0.000 1.873 148 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 148 A C 2.423 180.008 177.584 0.001 0.000 1.186 148 A CA 1.730 53.767 52.037 -0.000 0.000 0.616 148 A CB -0.696 18.307 19.000 0.006 0.000 0.823 148 A HN 0.548 nan 8.150 nan 0.000 0.442 149 R N -0.496 120.010 120.500 0.009 0.000 2.081 149 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 149 R C 2.409 178.713 176.300 0.006 0.000 1.131 149 R CA 1.356 57.461 56.100 0.008 0.000 0.960 149 R CB -0.196 30.111 30.300 0.012 0.000 0.856 149 R HN 0.493 nan 8.270 nan 0.000 0.436 150 R N -0.200 120.305 120.500 0.009 0.000 2.092 150 R HA -0.092 4.248 4.340 -0.001 0.000 0.231 150 R C 2.360 178.661 176.300 0.002 0.000 1.119 150 R CA 1.234 57.338 56.100 0.008 0.000 0.970 150 R CB -0.221 30.089 30.300 0.016 0.000 0.864 150 R HN 0.265 nan 8.270 nan 0.000 0.440 151 R N 0.148 120.646 120.500 -0.003 0.000 2.062 151 R HA -0.084 4.256 4.340 -0.001 0.000 0.231 151 R C 2.590 178.881 176.300 -0.015 0.000 1.136 151 R CA 2.068 58.160 56.100 -0.013 0.000 0.948 151 R CB -0.574 29.710 30.300 -0.027 0.000 0.845 151 R HN 0.354 nan 8.270 nan 0.000 0.430 152 T N -1.857 112.689 114.554 -0.012 0.000 2.821 152 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 152 T C 1.972 176.665 174.700 -0.013 0.000 1.046 152 T CA 1.627 63.719 62.100 -0.013 0.000 1.139 152 T CB -0.462 68.401 68.868 -0.009 0.000 0.871 152 T HN 0.082 nan 8.240 nan 0.000 0.454 153 T N 1.551 116.101 114.554 -0.008 0.000 2.746 153 T HA 0.053 4.403 4.350 -0.001 0.000 0.267 153 T C 2.291 176.984 174.700 -0.012 0.000 1.039 153 T CA 1.367 63.462 62.100 -0.007 0.000 1.142 153 T CB -1.102 67.764 68.868 -0.002 0.000 0.866 153 T HN 0.622 nan 8.240 nan 0.000 0.444 154 G N 0.493 109.286 108.800 -0.011 0.000 2.440 154 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 154 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 154 G C 1.881 176.768 174.900 -0.021 0.000 1.154 154 G CA 1.282 46.374 45.100 -0.013 0.000 0.767 154 G HN 0.513 nan 8.290 nan 0.000 0.552 155 S N -0.204 115.482 115.700 -0.024 0.000 2.355 155 S HA -0.048 4.422 4.470 -0.001 0.000 0.222 155 S C 2.520 177.095 174.600 -0.042 0.000 1.031 155 S CA 1.508 59.688 58.200 -0.034 0.000 0.993 155 S CB -0.283 62.895 63.200 -0.035 0.000 0.859 155 S HN 0.371 nan 8.310 nan 0.000 0.453 156 M N 0.887 120.464 119.600 -0.038 0.000 2.117 156 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 156 M C 1.717 177.998 176.300 -0.032 0.000 1.065 156 M CA 1.489 56.765 55.300 -0.041 0.000 1.114 156 M CB -0.509 32.074 32.600 -0.029 0.000 1.361 156 M HN 0.223 nan 8.290 nan 0.000 0.408 157 D N 0.601 120.985 120.400 -0.027 0.000 2.117 157 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 157 D C 1.990 178.266 176.300 -0.039 0.000 0.987 157 D CA 1.669 55.653 54.000 -0.026 0.000 0.829 157 D CB -0.198 40.590 40.800 -0.021 0.000 0.961 157 D HN 0.343 nan 8.370 nan 0.000 0.460 158 A N 0.420 123.213 122.820 -0.045 0.000 1.902 158 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 158 A C 2.392 179.920 177.584 -0.094 0.000 1.181 158 A CA 0.864 52.864 52.037 -0.062 0.000 0.623 158 A CB -0.745 18.225 19.000 -0.049 0.000 0.818 158 A HN 0.200 nan 8.150 nan 0.000 0.443 159 L N -0.634 120.545 121.223 -0.075 0.000 2.017 159 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 159 L C 2.621 179.460 176.870 -0.051 0.000 1.073 159 L CA 1.720 56.516 54.840 -0.073 0.000 0.745 159 L CB -0.380 41.634 42.059 -0.076 0.000 0.894 159 L HN 0.343 nan 8.230 nan 0.000 0.432 160 K N -0.141 120.250 120.400 -0.016 0.000 2.057 160 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 160 K C 2.202 178.767 176.600 -0.058 0.000 1.049 160 K CA 1.410 57.697 56.287 -0.001 0.000 0.931 160 K CB -0.300 32.201 32.500 0.001 0.000 0.714 160 K HN 0.298 nan 8.250 nan 0.000 0.440 161 A N 1.471 124.241 122.820 -0.083 0.000 1.933 161 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 161 A C 2.272 179.757 177.584 -0.164 0.000 1.175 161 A CA 1.797 53.776 52.037 -0.097 0.000 0.628 161 A CB -0.546 18.404 19.000 -0.082 0.000 0.814 161 A HN 0.341 nan 8.150 nan 0.000 0.444 162 A N -1.969 120.679 122.820 -0.287 0.000 2.209 162 A HA 0.384 4.704 4.320 -0.001 0.000 0.212 162 A C 1.744 179.035 177.584 -0.489 0.000 1.158 162 A CA 1.356 53.068 52.037 -0.542 0.000 0.742 162 A CB -0.835 17.503 19.000 -1.103 0.000 0.790 162 A HN 1.910 nan 8.150 nan 0.000 0.472 163 G N -2.333 106.326 108.800 -0.235 0.000 2.148 163 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.203 163 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.203 163 G C -0.031 174.887 174.900 0.030 0.000 0.993 163 G CA -0.062 44.989 45.100 -0.082 0.000 0.661 163 G HN 0.582 nan 8.290 nan 0.000 0.518 164 F N 2.932 122.852 119.950 -0.050 0.000 2.467 164 F HA 0.547 5.074 4.527 -0.001 0.000 0.362 164 F C -1.486 174.318 175.800 0.006 0.000 1.090 164 F CA -2.192 55.856 58.000 0.080 0.000 1.202 164 F CB 0.831 39.912 39.000 0.136 0.000 1.113 164 F HN -0.040 nan 8.300 nan 0.000 0.541 165 P HA -0.046 nan 4.420 nan 0.000 0.261 165 P C 0.288 177.580 177.300 -0.012 0.000 1.183 165 P CA 0.467 63.461 63.100 -0.177 0.000 0.761 165 P CB 0.466 31.990 31.700 -0.294 0.000 0.785 166 E N 2.859 123.065 120.200 0.011 0.000 2.160 166 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 166 E C 1.349 177.935 176.600 -0.023 0.000 0.991 166 E CA 1.244 57.655 56.400 0.019 0.000 0.810 166 E CB 0.040 29.742 29.700 0.004 0.000 0.742 166 E HN 0.585 nan 8.360 nan 0.000 0.466 167 K N 0.031 120.407 120.400 -0.040 0.000 2.525 167 K HA -0.056 4.264 4.320 -0.001 0.000 0.192 167 K C 1.073 177.586 176.600 -0.144 0.000 1.029 167 K CA 0.660 56.922 56.287 -0.042 0.000 1.029 167 K CB 0.190 32.694 32.500 0.006 0.000 0.814 167 K HN 0.004 nan 8.250 nan 0.000 0.503 168 Q N 1.065 120.759 119.800 -0.175 0.000 2.201 168 Q HA 0.333 4.672 4.340 -0.001 0.000 0.236 168 Q C -0.789 174.913 176.000 -0.496 0.000 0.857 168 Q CA -0.179 55.421 55.803 -0.338 0.000 1.025 168 Q CB 0.564 29.251 28.738 -0.084 0.000 1.124 168 Q HN 0.311 nan 8.270 nan 0.000 0.473 169 I N 1.389 121.640 120.570 -0.533 0.000 2.359 169 I HA 0.280 4.450 4.170 -0.001 0.000 0.284 169 I C -0.987 174.861 176.117 -0.449 0.000 1.018 169 I CA -0.800 60.287 61.300 -0.355 0.000 1.173 169 I CB 0.599 38.536 38.000 -0.105 0.000 1.326 169 I HN 0.098 nan 8.210 nan 0.000 0.462 170 Y N 4.749 125.098 120.300 0.081 0.000 2.352 170 Y HA 0.478 5.028 4.550 -0.001 0.000 0.339 170 Y C 0.062 175.997 175.900 0.059 0.000 0.992 170 Y CA -0.848 57.295 58.100 0.071 0.000 1.100 170 Y CB 1.337 39.830 38.460 0.055 0.000 1.192 170 Y HN 0.461 nan 8.280 nan 0.000 0.458 171 Q N 2.263 122.174 119.800 0.185 0.000 2.274 171 Q HA 0.730 5.069 4.340 -0.001 0.000 0.260 171 Q C -1.409 174.647 176.000 0.094 0.000 0.974 171 Q CA -1.182 54.683 55.803 0.103 0.000 0.876 171 Q CB 3.261 32.041 28.738 0.070 0.000 1.297 171 Q HN 0.534 nan 8.270 nan 0.000 0.446 172 V N 2.740 122.686 119.914 0.053 0.000 2.777 172 V HA 0.493 4.612 4.120 -0.001 0.000 0.306 172 V C -2.741 173.364 176.094 0.018 0.000 1.112 172 V CA -2.245 60.075 62.300 0.033 0.000 0.917 172 V CB 2.540 34.370 31.823 0.012 0.000 1.018 172 V HN 0.608 nan 8.190 nan 0.000 0.426 173 P HA 0.351 nan 4.420 nan 0.000 0.279 173 P C -0.858 176.449 177.300 0.012 0.000 1.239 173 P CA 0.045 63.155 63.100 0.016 0.000 0.789 173 P CB 1.113 32.825 31.700 0.019 0.000 0.933 174 T N 1.039 115.601 114.554 0.014 0.000 2.855 174 T HA 0.299 4.649 4.350 -0.001 0.000 0.281 174 T C 0.943 175.655 174.700 0.020 0.000 1.007 174 T CA -0.607 61.503 62.100 0.016 0.000 1.009 174 T CB 0.624 69.502 68.868 0.018 0.000 0.983 174 T HN 0.160 nan 8.240 nan 0.000 0.455 175 K N 1.714 122.128 120.400 0.023 0.000 2.296 175 K HA 0.167 4.486 4.320 -0.001 0.000 0.200 175 K C 0.408 177.022 176.600 0.024 0.000 1.048 175 K CA 0.308 56.608 56.287 0.023 0.000 0.966 175 K CB 0.309 32.823 32.500 0.023 0.000 0.754 175 K HN 0.660 nan 8.250 nan 0.000 0.466 176 S N -0.324 115.393 115.700 0.028 0.000 2.564 176 S HA 0.355 4.825 4.470 -0.001 0.000 0.274 176 S C -0.864 173.755 174.600 0.031 0.000 1.124 176 S CA -1.225 56.992 58.200 0.029 0.000 0.869 176 S CB 1.252 64.469 63.200 0.028 0.000 1.105 176 S HN -0.053 nan 8.310 nan 0.000 0.472 177 N N 2.993 121.713 118.700 0.033 0.000 3.245 177 N HA 0.314 5.054 4.740 -0.001 0.000 0.296 177 N C -0.973 174.559 175.510 0.038 0.000 1.254 177 N CA 0.044 53.114 53.050 0.034 0.000 1.190 177 N CB -0.203 38.306 38.487 0.038 0.000 1.460 177 N HN 0.830 nan 8.380 nan 0.000 0.538 178 D N -2.073 118.348 120.400 0.036 0.000 2.768 178 D HA 0.256 4.896 4.640 -0.001 0.000 0.327 178 D C 1.079 177.401 176.300 0.038 0.000 1.302 178 D CA -0.707 53.314 54.000 0.034 0.000 0.897 178 D CB 0.409 41.227 40.800 0.031 0.000 1.420 178 D HN -0.112 nan 8.370 nan 0.000 0.494 179 I N -0.400 120.188 120.570 0.030 0.000 2.163 179 I HA -0.080 4.089 4.170 -0.001 0.000 0.240 179 I C -0.895 175.266 176.117 0.073 0.000 1.081 179 I CA 1.005 62.331 61.300 0.043 0.000 1.353 179 I CB -1.225 36.778 38.000 0.006 0.000 1.054 179 I HN 0.293 nan 8.210 nan 0.000 0.407 180 P HA -0.150 nan 4.420 nan 0.000 0.216 180 P C 1.590 178.952 177.300 0.102 0.000 1.153 180 P CA 1.804 64.929 63.100 0.041 0.000 0.858 180 P CB -0.237 31.462 31.700 -0.002 0.000 0.789 181 G N -0.131 108.713 108.800 0.074 0.000 2.402 181 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 181 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 181 G C 1.656 176.602 174.900 0.076 0.000 1.162 181 G CA 0.883 46.025 45.100 0.069 0.000 0.777 181 G HN 0.327 nan 8.290 nan 0.000 0.539 182 A N 0.227 123.093 122.820 0.077 0.000 1.969 182 A HA 0.126 4.446 4.320 -0.001 0.000 0.218 182 A C 2.116 179.736 177.584 0.061 0.000 1.169 182 A CA 1.376 53.446 52.037 0.054 0.000 0.635 182 A CB -0.490 18.540 19.000 0.050 0.000 0.810 182 A HN 0.399 nan 8.150 nan 0.000 0.445 183 F N 1.210 121.145 119.950 -0.025 0.000 2.069 183 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 183 F C 1.917 177.697 175.800 -0.033 0.000 1.113 183 F CA 2.252 60.234 58.000 -0.030 0.000 1.214 183 F CB -0.155 38.833 39.000 -0.020 0.000 0.978 183 F HN 0.222 nan 8.300 nan 0.000 0.474 184 D N 0.622 121.138 120.400 0.192 0.000 2.092 184 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 184 D C 2.389 178.659 176.300 -0.049 0.000 0.994 184 D CA 1.680 55.727 54.000 0.079 0.000 0.828 184 D CB -0.851 40.021 40.800 0.120 0.000 0.963 184 D HN 0.403 nan 8.370 nan 0.000 0.450 185 A N 1.149 123.950 122.820 -0.033 0.000 1.865 185 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 185 A C 2.352 179.862 177.584 -0.123 0.000 1.191 185 A CA 2.816 54.820 52.037 -0.054 0.000 0.623 185 A CB -0.951 18.033 19.000 -0.028 0.000 0.826 185 A HN 0.258 nan 8.150 nan 0.000 0.444 186 A N -0.158 122.551 122.820 -0.185 0.000 1.877 186 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 186 A C 1.972 179.359 177.584 -0.329 0.000 1.186 186 A CA 2.200 54.069 52.037 -0.280 0.000 0.620 186 A CB -0.852 17.956 19.000 -0.320 0.000 0.822 186 A HN 0.596 nan 8.150 nan 0.000 0.443 187 N N 0.351 118.816 118.700 -0.392 0.000 2.094 187 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 187 N C 1.956 177.350 175.510 -0.194 0.000 1.023 187 N CA 2.186 55.023 53.050 -0.354 0.000 0.857 187 N CB -0.232 37.968 38.487 -0.477 0.000 1.013 187 N HN 0.563 nan 8.380 nan 0.000 0.426 188 S N -1.088 114.527 115.700 -0.142 0.000 2.428 188 S HA -0.114 4.356 4.470 -0.001 0.000 0.230 188 S C 1.908 176.468 174.600 -0.066 0.000 1.014 188 S CA 0.855 59.008 58.200 -0.079 0.000 0.957 188 S CB -0.257 62.913 63.200 -0.050 0.000 0.784 188 S HN 0.323 nan 8.310 nan 0.000 0.499 189 M N 1.614 121.161 119.600 -0.088 0.000 2.236 189 M HA 0.334 4.814 4.480 -0.001 0.000 0.266 189 M C 1.792 178.089 176.300 -0.004 0.000 1.070 189 M CA 1.224 56.507 55.300 -0.029 0.000 1.137 189 M CB -0.781 31.777 32.600 -0.069 0.000 1.378 189 M HN 0.333 nan 8.290 nan 0.000 0.426 190 L N -0.359 120.776 121.223 -0.148 0.000 2.042 190 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 190 L C 2.250 179.174 176.870 0.091 0.000 1.076 190 L CA 1.379 56.169 54.840 -0.083 0.000 0.749 190 L CB -1.013 40.938 42.059 -0.180 0.000 0.893 190 L HN 0.384 nan 8.230 nan 0.000 0.432 191 V N -3.897 116.025 119.914 0.014 0.000 3.380 191 V HA -0.126 3.993 4.120 -0.001 0.000 0.268 191 V C 1.842 177.919 176.094 -0.028 0.000 1.168 191 V CA 0.913 63.221 62.300 0.014 0.000 1.156 191 V CB -0.546 31.269 31.823 -0.013 0.000 0.785 191 V HN 0.487 nan 8.190 nan 0.000 0.487 192 Q N -0.413 119.347 119.800 -0.068 0.000 2.389 192 Q HA 0.115 4.455 4.340 -0.001 0.000 0.204 192 Q C 0.323 175.976 176.000 -0.578 0.000 0.944 192 Q CA 0.646 56.285 55.803 -0.273 0.000 0.908 192 Q CB 0.121 28.682 28.738 -0.296 0.000 1.002 192 Q HN 0.780 nan 8.270 nan 0.000 0.493 193 H N 0.214 119.314 119.070 0.050 0.000 2.336 193 H HA 0.150 4.705 4.556 -0.001 0.000 0.230 193 H C -1.818 173.597 175.328 0.146 0.000 1.426 193 H CA -1.661 54.434 56.048 0.078 0.000 1.359 193 H CB 0.998 30.863 29.762 0.171 0.000 1.555 193 H HN 0.141 nan 8.280 nan 0.000 0.512 194 P HA -0.168 nan 4.420 nan 0.000 0.222 194 P C 1.392 178.738 177.300 0.078 0.000 1.147 194 P CA 0.973 64.136 63.100 0.105 0.000 0.790 194 P CB 0.451 32.169 31.700 0.029 0.000 0.780 195 E N 0.493 120.731 120.200 0.063 0.000 2.338 195 E HA -0.035 4.315 4.350 -0.001 0.000 0.197 195 E C 0.469 177.049 176.600 -0.034 0.000 1.007 195 E CA 0.433 56.842 56.400 0.014 0.000 0.849 195 E CB -0.892 28.823 29.700 0.025 0.000 0.774 195 E HN 0.077 nan 8.360 nan 0.000 0.506 196 V N 2.832 122.735 119.914 -0.018 0.000 2.530 196 V HA 0.059 4.178 4.120 -0.001 0.000 0.282 196 V C 1.164 177.167 176.094 -0.152 0.000 1.048 196 V CA -0.255 61.904 62.300 -0.235 0.000 0.997 196 V CB 1.540 32.964 31.823 -0.665 0.000 0.987 196 V HN 0.085 nan 8.190 nan 0.000 0.477 197 K N 2.825 123.006 120.400 -0.366 0.000 2.334 197 K HA 0.215 4.535 4.320 -0.001 0.000 0.195 197 K C 0.306 176.515 176.600 -0.652 0.000 1.045 197 K CA 0.615 56.611 56.287 -0.486 0.000 1.004 197 K CB 0.291 32.257 32.500 -0.890 0.000 0.837 197 K HN 0.758 nan 8.250 nan 0.000 0.510 198 H N -1.136 117.650 119.070 -0.474 0.000 2.856 198 H HA 0.248 4.803 4.556 -0.001 0.000 0.355 198 H C -1.131 173.816 175.328 -0.634 0.000 1.079 198 H CA -0.765 54.776 56.048 -0.845 0.000 1.240 198 H CB 0.766 29.368 29.762 -1.933 0.000 1.701 198 H HN -0.083 nan 8.280 nan 0.000 0.527 199 W N 2.492 123.651 121.300 -0.236 0.000 2.666 199 W HA 0.514 5.173 4.660 -0.001 0.000 0.334 199 W C -0.420 176.198 176.519 0.166 0.000 1.051 199 W CA -0.693 56.614 57.345 -0.064 0.000 1.224 199 W CB 1.613 30.922 29.460 -0.253 0.000 1.405 199 W HN 0.269 nan 8.180 nan 0.000 0.513 200 L N 5.332 126.785 121.223 0.383 0.000 2.282 200 L HA 0.444 4.783 4.340 -0.001 0.000 0.288 200 L C -0.359 176.597 176.870 0.144 0.000 1.033 200 L CA -0.984 53.972 54.840 0.192 0.000 0.807 200 L CB 0.586 42.643 42.059 -0.003 0.000 1.209 200 L HN 0.187 nan 8.230 nan 0.000 0.423 201 I N 4.537 125.153 120.570 0.077 0.000 2.330 201 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 201 I C 0.117 176.233 176.117 -0.002 0.000 1.001 201 I CA -0.500 60.816 61.300 0.025 0.000 1.193 201 I CB 1.549 39.555 38.000 0.009 0.000 1.345 201 I HN 0.179 nan 8.210 nan 0.000 0.461 202 V N 5.757 125.664 119.914 -0.011 0.000 2.427 202 V HA 0.896 5.016 4.120 -0.001 0.000 0.286 202 V C 0.534 176.621 176.094 -0.012 0.000 1.034 202 V CA -0.257 62.031 62.300 -0.021 0.000 0.893 202 V CB 1.620 33.424 31.823 -0.032 0.000 0.982 202 V HN 0.973 nan 8.190 nan 0.000 0.452 203 G N 3.224 112.018 108.800 -0.009 0.000 2.698 203 G HA2 0.470 4.429 3.960 -0.001 0.000 0.293 203 G HA3 0.470 4.429 3.960 -0.001 0.000 0.293 203 G C -0.069 174.824 174.900 -0.011 0.000 1.437 203 G CA -0.406 44.693 45.100 -0.001 0.000 0.852 203 G HN 0.750 nan 8.290 nan 0.000 0.499 204 M N 0.145 119.735 119.600 -0.017 0.000 2.492 204 M HA 0.277 4.756 4.480 -0.001 0.000 0.262 204 M C 0.452 176.714 176.300 -0.063 0.000 1.090 204 M CA 0.726 56.003 55.300 -0.038 0.000 1.110 204 M CB -0.347 32.232 32.600 -0.035 0.000 1.407 204 M HN 0.493 nan 8.290 nan 0.000 0.470 205 N N -1.780 116.895 118.700 -0.041 0.000 2.934 205 N HA 0.234 4.973 4.740 -0.001 0.000 0.253 205 N C -0.686 174.838 175.510 0.024 0.000 1.466 205 N CA -0.565 52.448 53.050 -0.062 0.000 0.858 205 N CB 0.102 38.514 38.487 -0.126 0.000 1.459 205 N HN -0.127 nan 8.380 nan 0.000 0.532 206 D N 0.102 120.529 120.400 0.044 0.000 2.116 206 D HA -0.114 4.525 4.640 -0.001 0.000 0.193 206 D C 1.226 177.565 176.300 0.064 0.000 0.998 206 D CA 1.691 55.772 54.000 0.134 0.000 0.836 206 D CB -0.230 40.613 40.800 0.071 0.000 0.951 206 D HN 0.555 nan 8.370 nan 0.000 0.449 207 S N -0.178 115.531 115.700 0.015 0.000 2.382 207 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 207 S C 2.088 176.708 174.600 0.033 0.000 1.027 207 S CA 1.286 59.490 58.200 0.006 0.000 0.991 207 S CB -0.244 62.963 63.200 0.012 0.000 0.823 207 S HN 0.322 nan 8.310 nan 0.000 0.469 208 T N 1.861 116.439 114.554 0.041 0.000 2.777 208 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 208 T C 1.949 176.688 174.700 0.065 0.000 1.040 208 T CA 1.181 63.307 62.100 0.043 0.000 1.141 208 T CB -0.373 68.510 68.868 0.025 0.000 0.868 208 T HN 0.202 nan 8.240 nan 0.000 0.444 209 V N 1.482 121.461 119.914 0.107 0.000 2.358 209 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 209 V C 2.501 178.715 176.094 0.200 0.000 1.047 209 V CA 1.336 63.731 62.300 0.160 0.000 1.035 209 V CB -0.700 31.253 31.823 0.218 0.000 0.658 209 V HN 0.407 nan 8.190 nan 0.000 0.452 210 L N 0.447 121.771 121.223 0.168 0.000 2.083 210 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 210 L C 2.609 179.528 176.870 0.082 0.000 1.083 210 L CA 1.723 56.601 54.840 0.064 0.000 0.752 210 L CB -1.028 40.959 42.059 -0.120 0.000 0.899 210 L HN 0.483 nan 8.230 nan 0.000 0.433 211 G N -0.565 108.287 108.800 0.088 0.000 2.418 211 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 211 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 211 G C 1.572 176.546 174.900 0.124 0.000 1.158 211 G CA 0.701 45.890 45.100 0.149 0.000 0.771 211 G HN 0.486 nan 8.290 nan 0.000 0.545 212 G N 0.505 109.329 108.800 0.040 0.000 2.446 212 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 212 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 212 G C 1.801 176.671 174.900 -0.049 0.000 1.168 212 G CA 1.342 46.407 45.100 -0.058 0.000 0.771 212 G HN 0.319 nan 8.290 nan 0.000 0.551 213 V N 0.982 120.925 119.914 0.048 0.000 2.261 213 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 213 V C 3.019 179.168 176.094 0.091 0.000 1.047 213 V CA 1.864 64.214 62.300 0.083 0.000 1.015 213 V CB -0.458 31.469 31.823 0.173 0.000 0.642 213 V HN 0.228 nan 8.190 nan 0.000 0.446 214 R N 0.406 120.990 120.500 0.139 0.000 2.103 214 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 214 R C 2.377 178.834 176.300 0.262 0.000 1.142 214 R CA 1.781 58.016 56.100 0.225 0.000 0.960 214 R CB -1.348 29.124 30.300 0.287 0.000 0.858 214 R HN 0.560 nan 8.270 nan 0.000 0.439 215 A N 0.814 123.665 122.820 0.052 0.000 1.902 215 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 215 A C 2.345 179.835 177.584 -0.157 0.000 1.181 215 A CA 2.303 54.127 52.037 -0.354 0.000 0.623 215 A CB -0.914 17.647 19.000 -0.732 0.000 0.818 215 A HN 0.558 nan 8.150 nan 0.000 0.443 216 T N -1.853 112.631 114.554 -0.117 0.000 2.833 216 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 216 T C 1.556 176.359 174.700 0.172 0.000 1.054 216 T CA 1.580 63.653 62.100 -0.047 0.000 1.135 216 T CB -0.439 68.314 68.868 -0.191 0.000 0.869 216 T HN 0.634 nan 8.240 nan 0.000 0.466 217 E N 1.211 121.498 120.200 0.144 0.000 2.051 217 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 217 E C 2.543 179.233 176.600 0.150 0.000 0.991 217 E CA 0.941 57.439 56.400 0.163 0.000 0.799 217 E CB -0.630 29.155 29.700 0.141 0.000 0.748 217 E HN 0.688 nan 8.360 nan 0.000 0.449 218 G N 0.489 109.376 108.800 0.145 0.000 2.509 218 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 218 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 218 G C 1.332 176.293 174.900 0.100 0.000 1.124 218 G CA 0.297 45.478 45.100 0.135 0.000 0.776 218 G HN 0.063 nan 8.290 nan 0.000 0.547 219 Q N -0.236 119.638 119.800 0.124 0.000 2.204 219 Q HA 0.234 4.574 4.340 -0.001 0.000 0.209 219 Q C 1.435 177.489 176.000 0.090 0.000 0.861 219 Q CA 0.358 56.239 55.803 0.130 0.000 0.971 219 Q CB 0.572 29.431 28.738 0.201 0.000 1.095 219 Q HN 0.482 nan 8.270 nan 0.000 0.486 220 G N 0.777 109.622 108.800 0.074 0.000 2.143 220 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.249 220 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.249 220 G C -0.176 174.667 174.900 -0.095 0.000 0.981 220 G CA -0.240 44.838 45.100 -0.037 0.000 0.665 220 G HN 0.298 nan 8.290 nan 0.000 0.528 221 F N 1.613 121.593 119.950 0.049 0.000 2.396 221 F HA 0.518 5.044 4.527 -0.001 0.000 0.343 221 F C 1.121 176.964 175.800 0.071 0.000 1.104 221 F CA -0.170 57.869 58.000 0.064 0.000 1.161 221 F CB 1.086 40.147 39.000 0.100 0.000 1.146 221 F HN 0.228 nan 8.300 nan 0.000 0.522 222 K N 1.806 122.345 120.400 0.231 0.000 2.109 222 K HA 0.718 5.038 4.320 -0.001 0.000 0.243 222 K C 0.654 177.386 176.600 0.220 0.000 1.006 222 K CA -0.319 56.077 56.287 0.181 0.000 0.917 222 K CB 1.216 33.789 32.500 0.122 0.000 1.081 222 K HN 0.601 nan 8.250 nan 0.000 0.468 223 A N 1.333 124.269 122.820 0.193 0.000 1.948 223 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 223 A C 2.314 180.041 177.584 0.238 0.000 1.177 223 A CA 2.322 54.481 52.037 0.203 0.000 0.636 223 A CB -1.259 17.843 19.000 0.169 0.000 0.815 223 A HN 0.906 nan 8.150 nan 0.000 0.449 224 A N -0.503 122.454 122.820 0.228 0.000 2.019 224 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 224 A C 1.446 179.290 177.584 0.433 0.000 1.164 224 A CA 1.637 53.843 52.037 0.280 0.000 0.644 224 A CB -0.353 18.782 19.000 0.224 0.000 0.805 224 A HN 0.508 nan 8.150 nan 0.000 0.449 225 D N -0.599 120.008 120.400 0.345 0.000 2.342 225 D HA 0.196 4.836 4.640 -0.001 0.000 0.221 225 D C -0.321 176.132 176.300 0.255 0.000 1.101 225 D CA 0.312 54.452 54.000 0.233 0.000 0.837 225 D CB 0.410 41.349 40.800 0.230 0.000 0.938 225 D HN 0.209 nan 8.370 nan 0.000 0.508 226 I N 1.387 122.217 120.570 0.434 0.000 2.569 226 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 226 I C -0.333 176.010 176.117 0.377 0.000 1.088 226 I CA -0.687 60.838 61.300 0.375 0.000 1.047 226 I CB 2.212 40.339 38.000 0.212 0.000 1.237 226 I HN -0.239 nan 8.210 nan 0.000 0.421 227 I N 4.675 125.448 120.570 0.338 0.000 2.439 227 I HA 0.607 4.776 4.170 -0.001 0.000 0.285 227 I C 0.186 176.343 176.117 0.067 0.000 1.021 227 I CA -0.309 61.061 61.300 0.118 0.000 1.091 227 I CB 2.298 40.240 38.000 -0.097 0.000 1.242 227 I HN 0.669 nan 8.210 nan 0.000 0.439 228 G N 6.965 115.774 108.800 0.015 0.000 2.590 228 G HA2 0.786 4.746 3.960 -0.001 0.000 0.310 228 G HA3 0.786 4.746 3.960 -0.001 0.000 0.310 228 G C -1.046 173.677 174.900 -0.296 0.000 1.347 228 G CA -0.382 44.676 45.100 -0.070 0.000 0.963 228 G HN 0.467 nan 8.290 nan 0.000 0.494 229 I N 2.555 122.971 120.570 -0.256 0.000 2.411 229 I HA 0.403 4.572 4.170 -0.001 0.000 0.284 229 I C 0.990 176.949 176.117 -0.264 0.000 1.012 229 I CA -0.626 60.470 61.300 -0.339 0.000 1.119 229 I CB 1.897 39.818 38.000 -0.131 0.000 1.261 229 I HN 0.568 nan 8.210 nan 0.000 0.448 230 G N 6.571 115.177 108.800 -0.323 0.000 2.525 230 G HA2 0.733 4.693 3.960 -0.001 0.000 0.287 230 G HA3 0.733 4.693 3.960 -0.001 0.000 0.287 230 G C -0.470 174.435 174.900 0.007 0.000 1.350 230 G CA -0.468 44.653 45.100 0.034 0.000 1.039 230 G HN 0.478 nan 8.290 nan 0.000 0.513 231 I N 0.041 120.618 120.570 0.011 0.000 2.498 231 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 231 I C -0.140 175.934 176.117 -0.073 0.000 1.032 231 I CA -0.582 60.690 61.300 -0.046 0.000 1.073 231 I CB 2.371 40.312 38.000 -0.098 0.000 1.251 231 I HN 0.581 nan 8.210 nan 0.000 0.426 232 N N 3.219 121.889 118.700 -0.050 0.000 2.463 232 N HA -0.103 4.636 4.740 -0.001 0.000 0.207 232 N C 0.893 176.501 175.510 0.162 0.000 1.660 232 N CA 1.165 54.231 53.050 0.027 0.000 3.294 232 N CB -0.740 37.745 38.487 -0.003 0.000 1.508 232 N HN 0.946 nan 8.380 nan 0.000 1.132 233 G N 0.618 109.485 108.800 0.112 0.000 4.148 233 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.221 233 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.221 233 G C 1.181 176.140 174.900 0.099 0.000 1.373 233 G CA 2.436 47.600 45.100 0.107 0.000 0.940 233 G HN 1.194 nan 8.290 nan 0.000 0.610 234 V N -0.905 119.073 119.914 0.107 0.000 2.469 234 V HA -0.007 4.113 4.120 -0.001 0.000 0.251 234 V C 2.075 178.206 176.094 0.061 0.000 1.064 234 V CA 2.966 65.313 62.300 0.078 0.000 1.066 234 V CB -0.625 31.230 31.823 0.052 0.000 0.667 234 V HN 0.391 nan 8.190 nan 0.000 0.461 235 D N 1.406 121.849 120.400 0.072 0.000 2.348 235 D HA 0.133 4.773 4.640 -0.001 0.000 0.216 235 D C 1.853 178.126 176.300 -0.045 0.000 0.970 235 D CA 1.436 55.451 54.000 0.025 0.000 0.889 235 D CB -0.011 40.807 40.800 0.031 0.000 0.912 235 D HN 0.652 nan 8.370 nan 0.000 0.524 236 A N 0.026 122.816 122.820 -0.049 0.000 2.345 236 A HA 0.158 4.478 4.320 -0.001 0.000 0.225 236 A C 2.030 179.500 177.584 -0.191 0.000 1.243 236 A CA -0.113 51.821 52.037 -0.172 0.000 0.875 236 A CB 0.072 19.091 19.000 0.032 0.000 0.929 236 A HN 0.058 nan 8.150 nan 0.000 0.502 237 V N 0.887 120.737 119.914 -0.107 0.000 2.407 237 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 237 V C 2.998 178.990 176.094 -0.170 0.000 1.055 237 V CA 2.442 64.665 62.300 -0.128 0.000 1.049 237 V CB -0.618 31.235 31.823 0.049 0.000 0.662 237 V HN 0.827 nan 8.190 nan 0.000 0.455 238 S N 0.029 115.655 115.700 -0.124 0.000 2.402 238 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 238 S C 1.884 176.389 174.600 -0.158 0.000 1.021 238 S CA 1.658 59.794 58.200 -0.106 0.000 0.974 238 S CB -0.283 62.873 63.200 -0.073 0.000 0.800 238 S HN 0.603 nan 8.310 nan 0.000 0.484 239 E N 1.557 121.614 120.200 -0.239 0.000 2.072 239 E HA 0.069 4.419 4.350 -0.001 0.000 0.190 239 E C 1.886 178.359 176.600 -0.212 0.000 0.982 239 E CA 1.150 57.403 56.400 -0.246 0.000 0.803 239 E CB -0.527 28.902 29.700 -0.452 0.000 0.755 239 E HN 0.629 nan 8.360 nan 0.000 0.453 240 L N 0.031 121.051 121.223 -0.339 0.000 2.291 240 L HA -0.037 4.302 4.340 -0.001 0.000 0.214 240 L C 2.151 178.730 176.870 -0.486 0.000 1.120 240 L CA 0.760 55.300 54.840 -0.501 0.000 0.799 240 L CB -0.123 41.392 42.059 -0.906 0.000 0.925 240 L HN 0.066 nan 8.230 nan 0.000 0.446 241 S N -0.892 114.608 115.700 -0.334 0.000 2.489 241 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 241 S C 0.828 175.438 174.600 0.017 0.000 0.995 241 S CA 0.358 58.549 58.200 -0.015 0.000 0.934 241 S CB -0.038 63.178 63.200 0.027 0.000 0.771 241 S HN 0.306 nan 8.310 nan 0.000 0.522 242 K N 0.837 121.222 120.400 -0.026 0.000 2.397 242 K HA 0.195 4.514 4.320 -0.001 0.000 0.265 242 K C 1.374 177.992 176.600 0.031 0.000 0.982 242 K CA 0.150 56.439 56.287 0.002 0.000 0.931 242 K CB 0.231 32.726 32.500 -0.007 0.000 0.943 242 K HN 0.142 nan 8.250 nan 0.000 0.501 243 A N 2.778 125.620 122.820 0.035 0.000 1.855 243 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 243 A C 0.654 178.268 177.584 0.049 0.000 1.191 243 A CA 1.273 53.337 52.037 0.045 0.000 0.613 243 A CB -0.126 18.897 19.000 0.038 0.000 0.829 243 A HN 0.734 nan 8.150 nan 0.000 0.442 244 Q N -0.764 119.064 119.800 0.047 0.000 2.227 244 Q HA 0.577 4.917 4.340 -0.001 0.000 0.245 244 Q C -0.262 175.777 176.000 0.065 0.000 0.926 244 Q CA -0.455 55.382 55.803 0.056 0.000 0.895 244 Q CB 1.445 30.217 28.738 0.056 0.000 1.230 244 Q HN 0.476 nan 8.270 nan 0.000 0.450 245 A N 1.401 124.269 122.820 0.080 0.000 2.407 245 A HA 0.442 4.761 4.320 -0.001 0.000 0.248 245 A C 0.254 177.906 177.584 0.113 0.000 1.082 245 A CA 0.018 52.114 52.037 0.100 0.000 0.785 245 A CB 0.321 19.391 19.000 0.117 0.000 1.020 245 A HN 0.772 nan 8.150 nan 0.000 0.489 246 T N -1.689 112.947 114.554 0.136 0.000 2.773 246 T HA 0.589 4.938 4.350 -0.001 0.000 0.278 246 T C 1.152 175.970 174.700 0.196 0.000 1.011 246 T CA 0.087 62.279 62.100 0.154 0.000 1.014 246 T CB 1.083 70.036 68.868 0.141 0.000 1.293 246 T HN 1.003 nan 8.240 nan 0.000 0.554 247 G N -0.489 108.433 108.800 0.203 0.000 2.534 247 G HA2 0.066 4.025 3.960 -0.001 0.000 0.217 247 G HA3 0.066 4.025 3.960 -0.001 0.000 0.217 247 G C 0.160 175.202 174.900 0.236 0.000 1.128 247 G CA -0.172 45.057 45.100 0.215 0.000 0.784 247 G HN 0.638 nan 8.290 nan 0.000 0.542 248 F N 1.540 121.549 119.950 0.097 0.000 2.439 248 F HA 0.406 4.933 4.527 -0.001 0.000 0.356 248 F C 1.160 177.011 175.800 0.086 0.000 1.161 248 F CA -1.468 56.575 58.000 0.071 0.000 1.151 248 F CB 0.627 39.638 39.000 0.019 0.000 1.222 248 F HN 0.115 nan 8.300 nan 0.000 0.558 249 Y N 5.076 125.230 120.300 -0.243 0.000 2.286 249 Y HA 0.394 4.944 4.550 -0.001 0.000 0.293 249 Y C 0.892 176.680 175.900 -0.186 0.000 1.124 249 Y CA 0.853 58.863 58.100 -0.151 0.000 1.178 249 Y CB -0.041 38.333 38.460 -0.143 0.000 1.010 249 Y HN 0.536 nan 8.280 nan 0.000 0.536 250 G N -1.161 107.273 108.800 -0.610 0.000 2.342 250 G HA2 0.393 4.352 3.960 -0.001 0.000 0.297 250 G HA3 0.393 4.352 3.960 -0.001 0.000 0.297 250 G C -1.782 172.864 174.900 -0.423 0.000 1.313 250 G CA -0.284 44.537 45.100 -0.465 0.000 0.830 250 G HN 0.180 nan 8.290 nan 0.000 0.506 251 S N -1.379 114.232 115.700 -0.148 0.000 2.569 251 S HA 0.705 5.175 4.470 -0.001 0.000 0.280 251 S C -0.972 173.616 174.600 -0.020 0.000 1.111 251 S CA -0.640 57.538 58.200 -0.036 0.000 0.887 251 S CB 1.341 64.633 63.200 0.155 0.000 1.095 251 S HN 0.650 nan 8.310 nan 0.000 0.476 252 L N 3.762 124.978 121.223 -0.012 0.000 2.261 252 L HA 0.456 4.796 4.340 -0.001 0.000 0.289 252 L C -0.456 176.427 176.870 0.022 0.000 1.059 252 L CA -0.724 54.114 54.840 -0.003 0.000 0.816 252 L CB 1.050 43.100 42.059 -0.015 0.000 1.191 252 L HN 0.534 nan 8.230 nan 0.000 0.431 253 L N 8.066 129.310 121.223 0.035 0.000 2.312 253 L HA 0.446 4.786 4.340 -0.001 0.000 0.287 253 L C -2.263 174.640 176.870 0.055 0.000 1.091 253 L CA -1.274 53.599 54.840 0.056 0.000 0.846 253 L CB 0.241 42.328 42.059 0.048 0.000 1.219 253 L HN 0.266 nan 8.230 nan 0.000 0.439 254 P HA 0.307 nan 4.420 nan 0.000 0.341 254 P C -0.904 176.421 177.300 0.042 0.000 1.332 254 P CA -0.424 62.736 63.100 0.100 0.000 0.769 254 P CB 0.648 32.441 31.700 0.156 0.000 1.726 255 S N 0.177 115.866 115.700 -0.019 0.000 2.060 255 S HA 0.239 4.709 4.470 -0.001 0.000 0.156 255 S C -1.900 172.423 174.600 -0.462 0.000 1.690 255 S CA -0.869 57.221 58.200 -0.183 0.000 1.238 255 S CB 0.291 63.452 63.200 -0.065 0.000 1.150 255 S HN 0.379 nan 8.310 nan 0.000 0.437 256 P HA -0.146 nan 4.420 nan 0.000 0.220 256 P C 0.996 177.887 177.300 -0.682 0.000 1.148 256 P CA 1.206 63.587 63.100 -1.198 0.000 0.803 256 P CB 0.081 30.768 31.700 -1.689 0.000 0.782 257 D N 0.592 120.562 120.400 -0.716 0.000 2.084 257 D HA -0.127 4.513 4.640 -0.001 0.000 0.194 257 D C 2.018 178.037 176.300 -0.468 0.000 0.990 257 D CA 1.012 54.346 54.000 -1.110 0.000 0.826 257 D CB -1.460 38.303 40.800 -1.728 0.000 0.971 257 D HN 0.053 nan 8.370 nan 0.000 0.453 258 V N 1.470 121.230 119.914 -0.257 0.000 2.287 258 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 258 V C 2.583 178.785 176.094 0.179 0.000 1.053 258 V CA 2.084 64.386 62.300 0.003 0.000 1.027 258 V CB -0.957 30.898 31.823 0.053 0.000 0.646 258 V HN 0.370 nan 8.190 nan 0.000 0.447 259 H N -0.145 118.910 119.070 -0.025 0.000 2.319 259 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 259 H C 2.394 177.837 175.328 0.192 0.000 1.092 259 H CA 1.144 57.242 56.048 0.084 0.000 1.302 259 H CB -0.305 29.508 29.762 0.084 0.000 1.373 259 H HN 0.525 nan 8.280 nan 0.000 0.497 260 G N 0.036 108.989 108.800 0.254 0.000 2.404 260 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.215 260 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.215 260 G C 1.536 176.654 174.900 0.363 0.000 1.174 260 G CA 0.655 45.917 45.100 0.270 0.000 0.780 260 G HN 0.371 nan 8.290 nan 0.000 0.537 261 Y N 1.011 121.459 120.300 0.246 0.000 2.133 261 Y HA 0.044 4.593 4.550 -0.001 0.000 0.287 261 Y C 2.866 178.908 175.900 0.237 0.000 1.134 261 Y CA 2.064 60.318 58.100 0.257 0.000 1.133 261 Y CB -0.129 38.485 38.460 0.256 0.000 0.987 261 Y HN 0.124 nan 8.280 nan 0.000 0.502 262 K N -0.275 120.391 120.400 0.443 0.000 2.057 262 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 262 K C 2.378 179.111 176.600 0.221 0.000 1.050 262 K CA 1.567 58.040 56.287 0.310 0.000 0.935 262 K CB -0.262 32.357 32.500 0.197 0.000 0.715 262 K HN 0.466 nan 8.250 nan 0.000 0.439 263 S N -0.151 115.692 115.700 0.237 0.000 2.368 263 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 263 S C 2.086 176.810 174.600 0.206 0.000 1.030 263 S CA 1.665 59.978 58.200 0.188 0.000 0.999 263 S CB -0.308 63.011 63.200 0.197 0.000 0.844 263 S HN 0.156 nan 8.310 nan 0.000 0.459 264 S N 1.725 117.602 115.700 0.295 0.000 2.356 264 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 264 S C 1.985 176.691 174.600 0.176 0.000 1.032 264 S CA 1.345 59.712 58.200 0.278 0.000 1.005 264 S CB -0.515 62.932 63.200 0.412 0.000 0.867 264 S HN 0.789 nan 8.310 nan 0.000 0.449 265 E N 0.862 121.159 120.200 0.161 0.000 2.077 265 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 265 E C 2.027 178.752 176.600 0.208 0.000 0.989 265 E CA 1.080 57.589 56.400 0.182 0.000 0.800 265 E CB -0.180 29.616 29.700 0.161 0.000 0.746 265 E HN 0.477 nan 8.360 nan 0.000 0.452 266 M N 0.178 119.873 119.600 0.158 0.000 2.132 266 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 266 M C 2.488 178.875 176.300 0.146 0.000 1.065 266 M CA 0.860 56.228 55.300 0.114 0.000 1.122 266 M CB -0.238 32.393 32.600 0.051 0.000 1.365 266 M HN 0.219 nan 8.290 nan 0.000 0.411 267 L N -0.188 121.121 121.223 0.143 0.000 1.989 267 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 267 L C 2.374 179.281 176.870 0.062 0.000 1.071 267 L CA 1.963 56.888 54.840 0.142 0.000 0.749 267 L CB -1.052 41.024 42.059 0.028 0.000 0.890 267 L HN 0.276 nan 8.230 nan 0.000 0.431 268 Y N 0.553 120.765 120.300 -0.147 0.000 2.053 268 Y HA -0.360 4.190 4.550 -0.001 0.000 0.277 268 Y C 2.449 178.342 175.900 -0.012 0.000 1.159 268 Y CA 2.332 60.309 58.100 -0.205 0.000 1.125 268 Y CB -0.400 37.907 38.460 -0.254 0.000 0.969 268 Y HN 0.362 nan 8.280 nan 0.000 0.492 269 N N -0.432 118.274 118.700 0.010 0.000 2.205 269 N HA -0.226 4.514 4.740 -0.001 0.000 0.186 269 N C 1.459 176.976 175.510 0.013 0.000 1.015 269 N CA 1.462 54.500 53.050 -0.020 0.000 0.862 269 N CB -0.882 37.669 38.487 0.107 0.000 0.986 269 N HN 0.601 nan 8.380 nan 0.000 0.429 270 W N 1.733 122.944 121.300 -0.149 0.000 2.407 270 W HA 0.022 4.682 4.660 -0.001 0.000 0.305 270 W C 2.018 178.437 176.519 -0.167 0.000 1.196 270 W CA 0.455 57.722 57.345 -0.130 0.000 1.311 270 W CB -0.735 28.661 29.460 -0.107 0.000 1.135 270 W HN -0.221 nan 8.180 nan 0.000 0.514 271 V N 1.276 121.139 119.914 -0.085 0.000 2.358 271 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 271 V C 2.439 178.394 176.094 -0.232 0.000 1.047 271 V CA 2.378 64.533 62.300 -0.241 0.000 1.035 271 V CB -1.526 30.143 31.823 -0.257 0.000 0.658 271 V HN 0.209 nan 8.190 nan 0.000 0.452 272 A N -0.527 122.078 122.820 -0.358 0.000 2.021 272 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 272 A C 1.786 179.252 177.584 -0.195 0.000 1.163 272 A CA 1.085 52.900 52.037 -0.371 0.000 0.676 272 A CB -0.026 18.474 19.000 -0.833 0.000 0.818 272 A HN 0.591 nan 8.150 nan 0.000 0.453 273 K N -1.052 119.273 120.400 -0.125 0.000 2.609 273 K HA 0.158 4.478 4.320 -0.001 0.000 0.195 273 K C -0.339 176.273 176.600 0.020 0.000 1.144 273 K CA 0.319 56.582 56.287 -0.039 0.000 1.084 273 K CB 0.669 33.155 32.500 -0.024 0.000 0.877 273 K HN 0.143 nan 8.250 nan 0.000 0.540 274 D N 1.489 121.929 120.400 0.067 0.000 2.733 274 D HA -0.162 4.477 4.640 -0.001 0.000 0.232 274 D C -0.957 175.430 176.300 0.144 0.000 1.161 274 D CA 0.491 54.595 54.000 0.174 0.000 0.653 274 D CB -0.742 40.124 40.800 0.111 0.000 1.052 274 D HN 0.017 nan 8.370 nan 0.000 0.424 275 V N 1.543 121.521 119.914 0.108 0.000 2.389 275 V HA 0.137 4.257 4.120 -0.001 0.000 0.264 275 V C 0.815 176.827 176.094 -0.135 0.000 1.049 275 V CA -0.474 61.828 62.300 0.003 0.000 0.932 275 V CB 1.426 33.251 31.823 0.003 0.000 1.011 275 V HN 0.119 nan 8.190 nan 0.000 0.475 276 E N 6.444 126.494 120.200 -0.249 0.000 2.299 276 E HA 0.222 4.571 4.350 -0.001 0.000 0.272 276 E C -2.146 174.143 176.600 -0.517 0.000 1.043 276 E CA -1.427 54.639 56.400 -0.557 0.000 0.895 276 E CB 1.103 30.610 29.700 -0.322 0.000 1.011 276 E HN 0.495 nan 8.360 nan 0.000 0.432 277 P HA 0.151 nan 4.420 nan 0.000 0.272 277 P C -2.355 174.755 177.300 -0.317 0.000 1.230 277 P CA -1.046 61.795 63.100 -0.431 0.000 0.788 277 P CB -0.212 31.212 31.700 -0.460 0.000 0.949 278 P HA 0.020 nan 4.420 nan 0.000 0.268 278 P C 0.409 177.635 177.300 -0.123 0.000 1.208 278 P CA -0.004 63.019 63.100 -0.128 0.000 0.777 278 P CB 0.806 32.453 31.700 -0.089 0.000 0.875 279 K N 0.623 120.985 120.400 -0.064 0.000 2.217 279 K HA 0.058 4.377 4.320 -0.001 0.000 0.202 279 K C 0.484 177.141 176.600 0.095 0.000 1.051 279 K CA 0.908 57.181 56.287 -0.024 0.000 0.952 279 K CB -0.181 32.319 32.500 0.000 0.000 0.736 279 K HN 0.553 nan 8.250 nan 0.000 0.453 280 F N 0.551 120.447 119.950 -0.089 0.000 2.562 280 F HA 0.208 4.734 4.527 -0.001 0.000 0.319 280 F C -1.096 174.665 175.800 -0.065 0.000 1.154 280 F CA -0.547 57.410 58.000 -0.072 0.000 0.931 280 F CB 1.894 40.861 39.000 -0.055 0.000 1.198 280 F HN -0.334 nan 8.300 nan 0.000 0.444 281 T N 5.115 119.304 114.554 -0.608 0.000 2.842 281 T HA 0.184 4.534 4.350 -0.001 0.000 0.308 281 T C -0.885 173.370 174.700 -0.741 0.000 1.041 281 T CA -0.445 61.346 62.100 -0.514 0.000 0.964 281 T CB 1.040 69.750 68.868 -0.264 0.000 0.972 281 T HN 0.631 nan 8.240 nan 0.000 0.460 282 E N 3.310 123.077 120.200 -0.721 0.000 2.134 282 E HA 0.465 4.815 4.350 -0.001 0.000 0.278 282 E C -0.937 175.530 176.600 -0.221 0.000 0.959 282 E CA -0.631 55.457 56.400 -0.519 0.000 0.783 282 E CB 0.853 30.303 29.700 -0.416 0.000 1.095 282 E HN 0.293 nan 8.360 nan 0.000 0.399 283 V N 4.478 124.320 119.914 -0.120 0.000 2.370 283 V HA 0.134 4.253 4.120 -0.001 0.000 0.279 283 V C 1.121 177.243 176.094 0.047 0.000 1.029 283 V CA -0.159 62.140 62.300 -0.001 0.000 0.870 283 V CB 1.234 33.111 31.823 0.091 0.000 0.984 283 V HN 0.924 nan 8.190 nan 0.000 0.451 284 T N -0.706 113.864 114.554 0.026 0.000 3.069 284 T HA 0.100 4.450 4.350 -0.001 0.000 0.252 284 T C 0.331 175.051 174.700 0.033 0.000 1.053 284 T CA -0.430 61.688 62.100 0.030 0.000 0.964 284 T CB -0.178 68.697 68.868 0.012 0.000 1.005 284 T HN 0.573 nan 8.240 nan 0.000 0.532 285 D N 1.923 122.344 120.400 0.036 0.000 2.525 285 D HA 0.339 4.978 4.640 -0.001 0.000 0.235 285 D C -0.350 175.968 176.300 0.030 0.000 1.137 285 D CA 0.250 54.265 54.000 0.025 0.000 0.868 285 D CB 1.495 42.305 40.800 0.016 0.000 1.180 285 D HN 0.202 nan 8.370 nan 0.000 0.465 286 V N 2.327 122.252 119.914 0.018 0.000 2.950 286 V HA 0.423 4.543 4.120 -0.001 0.000 0.295 286 V C -1.532 174.569 176.094 0.011 0.000 1.297 286 V CA -0.671 61.640 62.300 0.018 0.000 0.962 286 V CB 2.338 34.171 31.823 0.016 0.000 1.081 286 V HN 0.348 nan 8.190 nan 0.000 0.432 287 V N 6.949 126.870 119.914 0.012 0.000 2.841 287 V HA 0.711 4.830 4.120 -0.001 0.000 0.310 287 V C -1.226 174.873 176.094 0.009 0.000 1.090 287 V CA -0.724 61.582 62.300 0.010 0.000 0.930 287 V CB 2.063 33.892 31.823 0.009 0.000 1.014 287 V HN 1.076 nan 8.190 nan 0.000 0.425 288 L N 7.755 128.981 121.223 0.004 0.000 2.265 288 L HA 0.651 4.990 4.340 -0.001 0.000 0.288 288 L C -0.265 176.600 176.870 -0.009 0.000 1.058 288 L CA 0.220 55.055 54.840 -0.007 0.000 0.809 288 L CB 0.950 43.005 42.059 -0.006 0.000 1.179 288 L HN 0.671 nan 8.230 nan 0.000 0.429 289 I N 2.639 123.204 120.570 -0.008 0.000 2.412 289 I HA 0.816 4.986 4.170 -0.001 0.000 0.296 289 I C 0.043 176.129 176.117 -0.052 0.000 0.987 289 I CA -0.125 61.190 61.300 0.025 0.000 1.180 289 I CB 1.793 39.854 38.000 0.102 0.000 1.340 289 I HN 0.733 nan 8.210 nan 0.000 0.455 290 T N 1.714 116.247 114.554 -0.035 0.000 2.645 290 T HA 0.486 4.835 4.350 -0.001 0.000 0.273 290 T C 0.899 175.616 174.700 0.028 0.000 0.960 290 T CA -0.830 61.168 62.100 -0.169 0.000 1.051 290 T CB 1.523 70.180 68.868 -0.352 0.000 1.366 290 T HN 0.681 nan 8.240 nan 0.000 0.536 291 R N 0.263 120.751 120.500 -0.019 0.000 2.096 291 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 291 R C 1.640 178.103 176.300 0.273 0.000 1.127 291 R CA 1.882 58.066 56.100 0.140 0.000 0.968 291 R CB -0.348 29.995 30.300 0.073 0.000 0.861 291 R HN 0.615 nan 8.270 nan 0.000 0.440 292 D N 0.056 120.535 120.400 0.132 0.000 2.183 292 D HA -0.108 4.532 4.640 -0.001 0.000 0.203 292 D C 1.008 177.345 176.300 0.062 0.000 0.969 292 D CA 1.098 55.151 54.000 0.089 0.000 0.842 292 D CB -0.107 40.724 40.800 0.051 0.000 0.957 292 D HN 0.365 nan 8.370 nan 0.000 0.484 293 N N 0.211 118.962 118.700 0.085 0.000 2.159 293 N HA -0.051 4.689 4.740 -0.001 0.000 0.217 293 N C 1.362 176.877 175.510 0.009 0.000 1.223 293 N CA -0.295 52.764 53.050 0.014 0.000 0.896 293 N CB -0.721 37.775 38.487 0.015 0.000 1.064 293 N HN 0.184 nan 8.380 nan 0.000 0.518 294 F N 1.827 121.765 119.950 -0.020 0.000 2.126 294 F HA 0.121 4.647 4.527 -0.001 0.000 0.299 294 F C 1.723 177.521 175.800 -0.005 0.000 1.096 294 F CA 0.964 58.957 58.000 -0.011 0.000 1.255 294 F CB -0.463 38.535 39.000 -0.004 0.000 0.997 294 F HN -0.124 nan 8.300 nan 0.000 0.479 295 K N 0.890 120.742 120.400 -0.913 0.000 2.057 295 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 295 K C 1.933 178.385 176.600 -0.247 0.000 1.050 295 K CA 1.782 57.717 56.287 -0.586 0.000 0.935 295 K CB -0.379 31.753 32.500 -0.612 0.000 0.715 295 K HN 0.529 nan 8.250 nan 0.000 0.439 296 E N 1.067 121.151 120.200 -0.194 0.000 2.038 296 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 296 E C 1.891 178.454 176.600 -0.061 0.000 1.000 296 E CA 1.044 57.382 56.400 -0.103 0.000 0.803 296 E CB -0.180 29.477 29.700 -0.071 0.000 0.750 296 E HN 0.209 nan 8.360 nan 0.000 0.448 297 E N 1.079 121.254 120.200 -0.042 0.000 2.085 297 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 297 E C 2.364 178.962 176.600 -0.003 0.000 0.994 297 E CA 0.908 57.303 56.400 -0.010 0.000 0.801 297 E CB -0.296 29.414 29.700 0.017 0.000 0.743 297 E HN 0.345 nan 8.360 nan 0.000 0.453 298 L N 0.566 121.792 121.223 0.005 0.000 2.093 298 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 298 L C 2.404 179.275 176.870 0.001 0.000 1.085 298 L CA 1.111 55.962 54.840 0.018 0.000 0.755 298 L CB -0.315 41.775 42.059 0.052 0.000 0.904 298 L HN 0.026 nan 8.230 nan 0.000 0.435 299 E N 0.408 120.596 120.200 -0.021 0.000 2.072 299 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 299 E C 2.144 178.737 176.600 -0.012 0.000 0.985 299 E CA 1.048 57.437 56.400 -0.018 0.000 0.801 299 E CB 0.021 29.700 29.700 -0.036 0.000 0.750 299 E HN 0.303 nan 8.360 nan 0.000 0.452 300 K N 0.320 120.709 120.400 -0.018 0.000 2.103 300 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 300 K C 1.824 178.417 176.600 -0.012 0.000 1.048 300 K CA 1.054 57.331 56.287 -0.016 0.000 0.930 300 K CB -0.037 32.453 32.500 -0.017 0.000 0.716 300 K HN -0.070 nan 8.250 nan 0.000 0.444 301 K N -0.249 120.144 120.400 -0.012 0.000 2.444 301 K HA -0.015 4.305 4.320 -0.001 0.000 0.193 301 K C 0.467 177.069 176.600 0.003 0.000 1.024 301 K CA 0.496 56.769 56.287 -0.023 0.000 1.077 301 K CB 0.369 32.842 32.500 -0.045 0.000 0.833 301 K HN 0.381 nan 8.250 nan 0.000 0.517 302 G N 1.265 110.083 108.800 0.030 0.000 2.143 302 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 302 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 302 G C 0.246 175.222 174.900 0.127 0.000 0.991 302 G CA 0.153 45.303 45.100 0.083 0.000 0.689 302 G HN 0.312 nan 8.290 nan 0.000 0.522 303 L N 1.190 122.459 121.223 0.077 0.000 3.034 303 L HA 0.453 4.792 4.340 -0.001 0.000 0.245 303 L C 1.698 178.605 176.870 0.062 0.000 1.295 303 L CA -0.332 54.560 54.840 0.087 0.000 1.068 303 L CB 0.149 42.232 42.059 0.040 0.000 1.426 303 L HN 0.278 nan 8.230 nan 0.000 0.531 304 G N 0.266 109.095 108.800 0.048 0.000 2.349 304 G HA2 0.326 4.285 3.960 -0.001 0.000 0.232 304 G HA3 0.326 4.285 3.960 -0.001 0.000 0.232 304 G C 0.494 175.411 174.900 0.029 0.000 1.240 304 G CA 0.678 45.794 45.100 0.026 0.000 0.870 304 G HN 0.526 nan 8.290 nan 0.000 0.528 305 G N -0.836 107.975 108.800 0.018 0.000 3.187 305 G HA2 0.657 4.617 3.960 -0.001 0.000 0.682 305 G HA3 0.657 4.617 3.960 -0.001 0.000 0.682 305 G C -0.584 174.342 174.900 0.044 0.000 1.266 305 G CA 0.269 45.384 45.100 0.025 0.000 0.902 305 G HN 2.084 nan 8.290 nan 0.000 0.589 306 K N 0.000 120.420 120.400 0.034 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.334 56.287 0.078 0.000 0.838 306 K CB 0.000 nan 32.500 nan 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543