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 1apb_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMMAAT KIGERQGQEL YKEMQKRGWD VKESAVMAIT ANELDTARRR DATA SEQUENCE TTGSMDALKA AGFPEKQIYQ VPTKSNDIPG AFDAANSMLV QHPEVKHWLI DATA SEQUENCE VGMNDSTVLG GVRATEGQGF KAADIIGIGI NGVDAVSELS KAQATGFYGS DATA SEQUENCE LLGSPDVHGY 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 0.000 175.565 175.510 0.092 0.000 1.280 2 N CA 0.000 53.092 53.050 0.070 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 2.931 124.239 121.223 0.142 0.000 2.453 3 L HA 0.450 4.789 4.340 -0.001 0.000 0.272 3 L C -0.066 176.911 176.870 0.178 0.000 1.182 3 L CA 0.250 55.182 54.840 0.153 0.000 0.858 3 L CB 0.479 42.666 42.059 0.213 0.000 1.120 3 L HN 0.511 nan 8.230 nan 0.000 0.474 4 K N 6.561 127.031 120.400 0.117 0.000 2.376 4 K HA 0.587 4.906 4.320 -0.001 0.000 0.257 4 K C -1.422 175.235 176.600 0.095 0.000 0.939 4 K CA -0.567 55.792 56.287 0.120 0.000 0.809 4 K CB 1.597 34.139 32.500 0.070 0.000 1.121 4 K HN 0.536 nan 8.250 nan 0.000 0.425 5 L N 1.295 122.598 121.223 0.135 0.000 2.381 5 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 5 L C 0.451 177.434 176.870 0.188 0.000 0.997 5 L CA -1.080 53.822 54.840 0.103 0.000 0.818 5 L CB 2.114 44.140 42.059 -0.054 0.000 1.310 5 L HN 0.683 nan 8.230 nan 0.000 0.416 6 G N 0.591 109.522 108.800 0.219 0.000 2.425 6 G HA2 0.553 4.513 3.960 -0.001 0.000 0.302 6 G HA3 0.553 4.513 3.960 -0.001 0.000 0.302 6 G C -1.551 173.561 174.900 0.354 0.000 1.159 6 G CA -0.094 45.155 45.100 0.248 0.000 0.865 6 G HN 0.360 nan 8.290 nan 0.000 0.515 7 F N 1.786 121.899 119.950 0.272 0.000 2.810 7 F HA 0.440 4.967 4.527 -0.001 0.000 0.373 7 F C -1.048 175.068 175.800 0.526 0.000 1.174 7 F CA -1.039 57.206 58.000 0.409 0.000 1.141 7 F CB 1.285 40.567 39.000 0.471 0.000 1.420 7 F HN 0.136 nan 8.300 nan 0.000 0.518 8 L N 5.883 127.359 121.223 0.421 0.000 2.275 8 L HA 0.647 4.986 4.340 -0.001 0.000 0.288 8 L C -0.361 176.647 176.870 0.230 0.000 1.046 8 L CA -0.813 54.221 54.840 0.324 0.000 0.805 8 L CB 1.376 43.517 42.059 0.135 0.000 1.193 8 L HN 0.358 nan 8.230 nan 0.000 0.426 9 V N 1.075 121.057 119.914 0.115 0.000 2.735 9 V HA 0.537 4.656 4.120 -0.001 0.000 0.310 9 V C 0.763 176.649 176.094 -0.346 0.000 1.061 9 V CA -0.816 61.320 62.300 -0.274 0.000 0.913 9 V CB 1.673 33.160 31.823 -0.560 0.000 1.005 9 V HN 0.809 nan 8.190 nan 0.000 0.428 10 K N 2.538 122.636 120.400 -0.504 0.000 2.097 10 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 10 K C 0.468 176.894 176.600 -0.290 0.000 1.050 10 K CA 1.161 57.261 56.287 -0.310 0.000 0.938 10 K CB 0.064 32.431 32.500 -0.222 0.000 0.718 10 K HN 0.776 nan 8.250 nan 0.000 0.442 11 Q N 1.045 120.556 119.800 -0.482 0.000 2.616 11 Q HA 0.207 4.547 4.340 -0.001 0.000 0.250 11 Q C -2.279 173.667 176.000 -0.090 0.000 0.991 11 Q CA -1.882 53.825 55.803 -0.161 0.000 0.707 11 Q CB 2.128 30.898 28.738 0.055 0.000 1.247 11 Q HN 0.087 nan 8.270 nan 0.000 0.491 12 P HA -0.162 nan 4.420 nan 0.000 0.233 12 P C 0.706 178.020 177.300 0.023 0.000 1.167 12 P CA 0.929 63.943 63.100 -0.142 0.000 0.770 12 P CB 0.505 32.191 31.700 -0.023 0.000 0.837 13 E N 0.450 120.688 120.200 0.063 0.000 2.285 13 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 13 E C 0.385 177.043 176.600 0.096 0.000 0.997 13 E CA 0.497 56.944 56.400 0.078 0.000 0.845 13 E CB -0.694 29.042 29.700 0.060 0.000 0.782 13 E HN 0.336 nan 8.360 nan 0.000 0.491 14 E N 2.103 122.393 120.200 0.150 0.000 2.316 14 E HA 0.086 4.436 4.350 -0.001 0.000 0.275 14 E C -1.838 174.844 176.600 0.136 0.000 1.029 14 E CA -1.914 54.584 56.400 0.163 0.000 0.871 14 E CB 1.171 31.026 29.700 0.259 0.000 1.022 14 E HN -0.065 nan 8.360 nan 0.000 0.418 15 P HA -0.229 nan 4.420 nan 0.000 0.217 15 P C 1.042 178.360 177.300 0.030 0.000 1.148 15 P CA 1.061 64.200 63.100 0.065 0.000 0.828 15 P CB 0.035 31.770 31.700 0.058 0.000 0.783 16 W N -0.109 121.093 121.300 -0.163 0.000 2.302 16 W HA -0.243 4.417 4.660 -0.001 0.000 0.320 16 W C 1.656 177.941 176.519 -0.391 0.000 1.241 16 W CA 1.577 58.718 57.345 -0.340 0.000 1.264 16 W CB -1.175 27.967 29.460 -0.529 0.000 1.154 16 W HN -0.042 nan 8.180 nan 0.000 0.483 17 F N 0.765 120.720 119.950 0.008 0.000 2.234 17 F HA -0.166 4.361 4.527 -0.001 0.000 0.296 17 F C 2.777 178.378 175.800 -0.331 0.000 1.089 17 F CA 1.668 59.553 58.000 -0.191 0.000 1.343 17 F CB -0.885 38.004 39.000 -0.186 0.000 1.040 17 F HN -0.096 nan 8.300 nan 0.000 0.498 18 Q N -0.226 119.558 119.800 -0.027 0.000 2.096 18 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 18 Q C 2.068 178.115 176.000 0.078 0.000 0.982 18 Q CA 2.223 58.072 55.803 0.077 0.000 0.850 18 Q CB -0.502 28.302 28.738 0.111 0.000 0.901 18 Q HN 0.341 nan 8.270 nan 0.000 0.422 19 T N 0.631 115.159 114.554 -0.044 0.000 2.857 19 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 19 T C 1.422 176.112 174.700 -0.018 0.000 1.048 19 T CA 1.071 63.154 62.100 -0.028 0.000 1.139 19 T CB -0.102 68.658 68.868 -0.179 0.000 0.874 19 T HN 0.315 nan 8.240 nan 0.000 0.455 20 E N -0.162 119.915 120.200 -0.204 0.000 2.110 20 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 20 E C 1.970 178.418 176.600 -0.252 0.000 0.988 20 E CA 0.793 57.075 56.400 -0.198 0.000 0.804 20 E CB -0.051 29.567 29.700 -0.136 0.000 0.745 20 E HN 0.507 nan 8.360 nan 0.000 0.458 21 W N 1.500 122.602 121.300 -0.331 0.000 2.379 21 W HA -0.103 4.557 4.660 -0.001 0.000 0.307 21 W C 2.351 178.743 176.519 -0.210 0.000 1.200 21 W CA 0.777 57.915 57.345 -0.344 0.000 1.297 21 W CB -0.762 28.616 29.460 -0.137 0.000 1.140 21 W HN -0.005 nan 8.180 nan 0.000 0.507 22 K N -0.757 119.722 120.400 0.132 0.000 2.044 22 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 22 K C 1.963 178.493 176.600 -0.117 0.000 1.049 22 K CA 1.836 58.125 56.287 0.003 0.000 0.927 22 K CB -0.681 31.844 32.500 0.041 0.000 0.713 22 K HN -0.032 nan 8.250 nan 0.000 0.443 23 F N -0.284 119.646 119.950 -0.034 0.000 2.615 23 F HA 0.170 4.696 4.527 -0.001 0.000 0.297 23 F C 2.008 177.822 175.800 0.023 0.000 1.124 23 F CA 0.541 58.565 58.000 0.040 0.000 1.451 23 F CB -0.121 38.925 39.000 0.077 0.000 1.103 23 F HN 0.082 nan 8.300 nan 0.000 0.569 24 A N -0.105 122.741 122.820 0.043 0.000 1.898 24 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 24 A C 1.966 179.521 177.584 -0.047 0.000 1.181 24 A CA 1.874 53.924 52.037 0.022 0.000 0.620 24 A CB -0.693 18.241 19.000 -0.110 0.000 0.819 24 A HN 0.189 nan 8.150 nan 0.000 0.442 25 D N -0.137 120.200 120.400 -0.106 0.000 2.149 25 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 25 D C 1.945 178.106 176.300 -0.231 0.000 0.990 25 D CA 1.279 55.176 54.000 -0.172 0.000 0.839 25 D CB -0.172 40.531 40.800 -0.162 0.000 0.948 25 D HN 0.463 nan 8.370 nan 0.000 0.460 26 K N 0.225 120.505 120.400 -0.200 0.000 2.026 26 K HA -0.036 4.284 4.320 -0.001 0.000 0.208 26 K C 2.098 178.586 176.600 -0.187 0.000 1.048 26 K CA 1.113 57.309 56.287 -0.152 0.000 0.929 26 K CB -0.107 32.349 32.500 -0.073 0.000 0.713 26 K HN 0.034 nan 8.250 nan 0.000 0.439 27 A N 1.078 123.663 122.820 -0.392 0.000 1.972 27 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 27 A C 2.328 179.465 177.584 -0.745 0.000 1.169 27 A CA 1.867 53.465 52.037 -0.731 0.000 0.635 27 A CB -0.975 17.519 19.000 -0.844 0.000 0.810 27 A HN 0.445 nan 8.150 nan 0.000 0.446 28 G N 0.220 108.462 108.800 -0.930 0.000 2.421 28 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 28 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 28 G C 1.644 176.030 174.900 -0.857 0.000 1.171 28 G CA 1.127 45.304 45.100 -1.538 0.000 0.775 28 G HN 0.613 nan 8.290 nan 0.000 0.543 29 K N 0.563 120.670 120.400 -0.489 0.000 2.026 29 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 29 K C 2.131 178.580 176.600 -0.252 0.000 1.048 29 K CA 1.392 57.501 56.287 -0.297 0.000 0.929 29 K CB -0.191 32.190 32.500 -0.198 0.000 0.713 29 K HN 0.093 nan 8.250 nan 0.000 0.439 30 D N 0.926 121.186 120.400 -0.234 0.000 2.092 30 D HA -0.127 4.512 4.640 -0.001 0.000 0.193 30 D C 1.833 178.027 176.300 -0.175 0.000 0.994 30 D CA 1.261 55.184 54.000 -0.128 0.000 0.828 30 D CB -0.068 40.736 40.800 0.006 0.000 0.963 30 D HN 0.132 nan 8.370 nan 0.000 0.450 31 L N -1.280 119.749 121.223 -0.323 0.000 2.513 31 L HA 0.268 4.608 4.340 -0.001 0.000 0.222 31 L C 0.872 177.521 176.870 -0.368 0.000 1.096 31 L CA 0.298 54.905 54.840 -0.389 0.000 0.857 31 L CB 0.244 41.968 42.059 -0.558 0.000 1.026 31 L HN 0.106 nan 8.230 nan 0.000 0.469 32 G N 1.308 109.897 108.800 -0.352 0.000 2.756 32 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.272 32 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.272 32 G C -0.445 174.440 174.900 -0.025 0.000 1.128 32 G CA -0.042 44.952 45.100 -0.176 0.000 1.145 32 G HN 0.257 nan 8.290 nan 0.000 0.545 33 F N -1.789 118.095 119.950 -0.111 0.000 2.645 33 F HA 0.855 5.381 4.527 -0.001 0.000 0.310 33 F C -0.557 175.225 175.800 -0.030 0.000 1.102 33 F CA -1.999 55.987 58.000 -0.023 0.000 0.952 33 F CB 1.444 40.474 39.000 0.050 0.000 1.326 33 F HN 0.204 nan 8.300 nan 0.000 0.456 34 E N 1.705 122.036 120.200 0.218 0.000 2.197 34 E HA 0.574 4.924 4.350 -0.001 0.000 0.281 34 E C -1.511 175.234 176.600 0.241 0.000 0.995 34 E CA -0.886 55.581 56.400 0.112 0.000 0.808 34 E CB 1.860 31.599 29.700 0.066 0.000 1.093 34 E HN 0.644 nan 8.360 nan 0.000 0.394 35 V N 6.409 126.412 119.914 0.147 0.000 2.370 35 V HA 0.271 4.390 4.120 -0.001 0.000 0.279 35 V C 0.152 176.274 176.094 0.046 0.000 1.029 35 V CA -0.504 61.905 62.300 0.181 0.000 0.870 35 V CB 1.031 32.955 31.823 0.169 0.000 0.984 35 V HN 0.622 nan 8.190 nan 0.000 0.451 36 I N 5.574 126.187 120.570 0.071 0.000 2.297 36 I HA 0.303 4.473 4.170 -0.001 0.000 0.291 36 I C 0.310 176.412 176.117 -0.026 0.000 1.033 36 I CA -0.251 61.046 61.300 -0.006 0.000 1.253 36 I CB 0.610 38.619 38.000 0.015 0.000 1.396 36 I HN 0.514 nan 8.210 nan 0.000 0.476 37 K N 7.799 128.060 120.400 -0.231 0.000 2.267 37 K HA 0.605 4.924 4.320 -0.001 0.000 0.282 37 K C -0.755 175.721 176.600 -0.206 0.000 1.078 37 K CA -0.154 55.829 56.287 -0.505 0.000 0.903 37 K CB 1.131 32.734 32.500 -1.495 0.000 1.111 37 K HN 0.504 nan 8.250 nan 0.000 0.475 38 I N 2.040 122.749 120.570 0.231 0.000 2.545 38 I HA 0.338 4.508 4.170 -0.001 0.000 0.292 38 I C -0.286 176.118 176.117 0.478 0.000 1.040 38 I CA -1.093 60.366 61.300 0.265 0.000 1.068 38 I CB 2.090 40.161 38.000 0.118 0.000 1.251 38 I HN 0.571 nan 8.210 nan 0.000 0.424 39 A N 5.428 128.461 122.820 0.355 0.000 2.328 39 A HA 0.617 4.937 4.320 -0.001 0.000 0.284 39 A C -0.076 177.566 177.584 0.097 0.000 1.160 39 A CA -0.373 51.796 52.037 0.220 0.000 0.818 39 A CB 0.626 19.742 19.000 0.194 0.000 1.087 39 A HN 0.692 nan 8.150 nan 0.000 0.504 40 V N 1.204 121.138 119.914 0.034 0.000 2.384 40 V HA 0.392 4.512 4.120 -0.001 0.000 0.257 40 V C -2.306 173.774 176.094 -0.024 0.000 0.969 40 V CA -1.129 61.174 62.300 0.004 0.000 0.910 40 V CB 0.954 32.779 31.823 0.002 0.000 1.150 40 V HN 0.651 nan 8.190 nan 0.000 0.481 41 P HA 0.101 nan 4.420 nan 0.000 0.231 41 P C -0.047 177.244 177.300 -0.015 0.000 1.168 41 P CA 1.090 64.177 63.100 -0.022 0.000 0.779 41 P CB 0.278 31.974 31.700 -0.007 0.000 0.844 42 D N -3.132 117.261 120.400 -0.011 0.000 2.610 42 D HA 0.319 4.959 4.640 -0.001 0.000 0.271 42 D C 1.318 177.610 176.300 -0.014 0.000 1.174 42 D CA -0.848 53.146 54.000 -0.010 0.000 0.949 42 D CB -0.101 40.696 40.800 -0.006 0.000 1.430 42 D HN -0.183 nan 8.370 nan 0.000 0.467 43 G N -0.529 108.261 108.800 -0.016 0.000 2.418 43 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 43 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 43 G C 1.064 175.951 174.900 -0.021 0.000 1.158 43 G CA 0.927 46.013 45.100 -0.023 0.000 0.771 43 G HN 0.631 nan 8.290 nan 0.000 0.545 44 E N 0.491 120.682 120.200 -0.015 0.000 2.031 44 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 44 E C 2.468 179.061 176.600 -0.013 0.000 0.994 44 E CA 1.048 57.441 56.400 -0.012 0.000 0.800 44 E CB -0.096 29.599 29.700 -0.007 0.000 0.752 44 E HN 0.359 nan 8.360 nan 0.000 0.447 45 K N -0.234 120.160 120.400 -0.011 0.000 2.152 45 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 45 K C 2.189 178.776 176.600 -0.021 0.000 1.048 45 K CA 1.670 57.951 56.287 -0.010 0.000 0.933 45 K CB -0.158 32.341 32.500 -0.002 0.000 0.721 45 K HN 0.126 nan 8.250 nan 0.000 0.447 46 T N 1.883 116.422 114.554 -0.026 0.000 2.674 46 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 46 T C 1.839 176.506 174.700 -0.056 0.000 1.039 46 T CA 1.109 63.184 62.100 -0.041 0.000 1.150 46 T CB -0.178 68.670 68.868 -0.033 0.000 0.864 46 T HN 0.120 nan 8.240 nan 0.000 0.427 47 L N 1.002 122.205 121.223 -0.034 0.000 2.093 47 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 47 L C 2.569 179.432 176.870 -0.011 0.000 1.085 47 L CA 0.941 55.770 54.840 -0.018 0.000 0.755 47 L CB -0.656 41.397 42.059 -0.010 0.000 0.904 47 L HN 0.218 nan 8.230 nan 0.000 0.435 48 N N 0.622 119.313 118.700 -0.016 0.000 2.120 48 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 48 N C 1.915 177.402 175.510 -0.037 0.000 1.024 48 N CA 1.578 54.620 53.050 -0.013 0.000 0.852 48 N CB -0.383 38.097 38.487 -0.011 0.000 1.003 48 N HN 0.286 nan 8.380 nan 0.000 0.424 49 A N 1.323 124.108 122.820 -0.059 0.000 1.908 49 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 49 A C 2.327 179.816 177.584 -0.157 0.000 1.181 49 A CA 1.081 53.062 52.037 -0.093 0.000 0.627 49 A CB -0.760 18.186 19.000 -0.090 0.000 0.818 49 A HN 0.249 nan 8.150 nan 0.000 0.445 50 I N -0.236 120.223 120.570 -0.185 0.000 2.226 50 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 50 I C 1.959 177.995 176.117 -0.135 0.000 1.100 50 I CA 1.463 62.628 61.300 -0.226 0.000 1.374 50 I CB -0.577 37.342 38.000 -0.136 0.000 1.057 50 I HN 0.239 nan 8.210 nan 0.000 0.413 51 D N 0.412 120.796 120.400 -0.028 0.000 2.116 51 D HA -0.215 4.425 4.640 -0.001 0.000 0.193 51 D C 2.314 178.507 176.300 -0.178 0.000 0.998 51 D CA 1.848 55.820 54.000 -0.046 0.000 0.836 51 D CB -0.303 40.534 40.800 0.061 0.000 0.951 51 D HN 0.212 nan 8.370 nan 0.000 0.449 52 S N -0.308 115.320 115.700 -0.121 0.000 2.368 52 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 52 S C 2.190 176.707 174.600 -0.138 0.000 1.030 52 S CA 0.619 58.754 58.200 -0.108 0.000 0.999 52 S CB -0.332 62.824 63.200 -0.074 0.000 0.844 52 S HN 0.203 nan 8.310 nan 0.000 0.459 53 L N 1.000 122.124 121.223 -0.166 0.000 2.012 53 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 53 L C 3.021 179.776 176.870 -0.191 0.000 1.073 53 L CA 1.424 56.174 54.840 -0.149 0.000 0.748 53 L CB -0.812 41.152 42.059 -0.157 0.000 0.891 53 L HN 0.475 nan 8.230 nan 0.000 0.431 54 A N -0.177 122.429 122.820 -0.356 0.000 1.908 54 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 54 A C 2.508 179.920 177.584 -0.288 0.000 1.181 54 A CA 1.804 53.538 52.037 -0.504 0.000 0.627 54 A CB -0.723 17.481 19.000 -1.328 0.000 0.818 54 A HN 0.444 nan 8.150 nan 0.000 0.445 55 A N -0.534 122.149 122.820 -0.228 0.000 1.908 55 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 55 A C 2.362 179.893 177.584 -0.088 0.000 1.181 55 A CA 2.109 54.071 52.037 -0.125 0.000 0.627 55 A CB -0.763 18.181 19.000 -0.094 0.000 0.818 55 A HN 0.477 nan 8.150 nan 0.000 0.445 56 S N -1.756 113.892 115.700 -0.087 0.000 2.489 56 S HA 0.319 4.788 4.470 -0.001 0.000 0.228 56 S C 1.385 175.959 174.600 -0.045 0.000 0.995 56 S CA 0.904 59.071 58.200 -0.055 0.000 0.934 56 S CB -0.024 63.148 63.200 -0.047 0.000 0.771 56 S HN 1.740 nan 8.310 nan 0.000 0.522 57 G N 1.437 110.199 108.800 -0.063 0.000 2.142 57 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.225 57 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.225 57 G C 0.106 174.991 174.900 -0.025 0.000 1.015 57 G CA -0.155 44.917 45.100 -0.045 0.000 0.716 57 G HN 0.822 nan 8.290 nan 0.000 0.508 58 A N -0.301 122.504 122.820 -0.025 0.000 2.483 58 A HA 0.592 4.912 4.320 -0.001 0.000 0.238 58 A C 1.426 179.015 177.584 0.009 0.000 1.070 58 A CA 0.901 52.944 52.037 0.011 0.000 0.770 58 A CB 0.410 19.431 19.000 0.035 0.000 1.008 58 A HN 0.292 nan 8.150 nan 0.000 0.497 59 K N 1.130 121.532 120.400 0.004 0.000 2.352 59 K HA 0.247 4.566 4.320 -0.001 0.000 0.194 59 K C 0.800 177.364 176.600 -0.059 0.000 1.038 59 K CA 1.036 57.300 56.287 -0.037 0.000 1.023 59 K CB 0.268 32.726 32.500 -0.070 0.000 0.840 59 K HN 0.977 nan 8.250 nan 0.000 0.519 60 G N 1.050 109.851 108.800 0.001 0.000 2.441 60 G HA2 0.480 4.439 3.960 -0.001 0.000 0.294 60 G HA3 0.480 4.439 3.960 -0.001 0.000 0.294 60 G C -1.878 173.104 174.900 0.137 0.000 1.393 60 G CA -0.976 44.096 45.100 -0.046 0.000 0.796 60 G HN 0.067 nan 8.290 nan 0.000 0.494 61 F N -1.663 118.269 119.950 -0.031 0.000 2.665 61 F HA 0.755 5.282 4.527 -0.001 0.000 0.308 61 F C -0.971 174.799 175.800 -0.051 0.000 1.112 61 F CA -1.448 56.543 58.000 -0.015 0.000 0.972 61 F CB 1.354 40.364 39.000 0.017 0.000 1.295 61 F HN 0.437 nan 8.300 nan 0.000 0.440 62 V N 3.701 123.618 119.914 0.006 0.000 2.481 62 V HA 0.558 4.677 4.120 -0.001 0.000 0.286 62 V C -0.300 175.714 176.094 -0.133 0.000 1.042 62 V CA -0.613 61.538 62.300 -0.249 0.000 0.928 62 V CB 1.543 32.953 31.823 -0.688 0.000 0.986 62 V HN 0.839 nan 8.190 nan 0.000 0.462 63 I N 4.151 124.719 120.570 -0.003 0.000 2.619 63 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 63 I C -0.925 175.279 176.117 0.146 0.000 1.100 63 I CA -0.340 61.054 61.300 0.157 0.000 1.043 63 I CB 1.615 39.876 38.000 0.434 0.000 1.239 63 I HN 0.741 nan 8.210 nan 0.000 0.420 64 C N 6.698 126.081 119.300 0.138 0.000 2.206 64 C HA 0.445 4.904 4.460 -0.001 0.000 0.324 64 C C 0.672 175.719 174.990 0.096 0.000 1.120 64 C CA -0.201 58.916 59.018 0.164 0.000 1.546 64 C CB -0.469 27.394 27.740 0.205 0.000 2.023 64 C HN 0.849 nan 8.230 nan 0.000 0.448 65 T N 7.177 121.848 114.554 0.194 0.000 2.940 65 T HA 0.161 4.511 4.350 -0.001 0.000 0.309 65 T C -0.856 173.878 174.700 0.057 0.000 1.056 65 T CA -0.651 61.524 62.100 0.125 0.000 1.137 65 T CB 0.997 69.948 68.868 0.138 0.000 0.976 65 T HN 0.699 nan 8.240 nan 0.000 0.547 66 P HA 0.146 nan 4.420 nan 0.000 0.233 66 P C -0.185 177.122 177.300 0.012 0.000 1.167 66 P CA 0.684 63.782 63.100 -0.003 0.000 0.770 66 P CB 0.258 31.947 31.700 -0.018 0.000 0.837 67 D N -0.989 119.417 120.400 0.010 0.000 2.591 67 D HA 0.201 4.841 4.640 -0.001 0.000 0.222 67 D C -2.323 173.972 176.300 -0.008 0.000 1.360 67 D CA -2.010 51.991 54.000 0.003 0.000 0.967 67 D CB 1.338 42.130 40.800 -0.015 0.000 1.456 67 D HN -0.300 nan 8.370 nan 0.000 0.588 68 P HA -0.100 nan 4.420 nan 0.000 0.218 68 P C 0.764 178.049 177.300 -0.025 0.000 1.148 68 P CA 1.081 64.215 63.100 0.056 0.000 0.822 68 P CB 0.293 32.048 31.700 0.091 0.000 0.784 69 K N -0.929 119.452 120.400 -0.031 0.000 2.525 69 K HA 0.076 4.396 4.320 -0.001 0.000 0.192 69 K C 1.543 178.089 176.600 -0.091 0.000 1.029 69 K CA 0.297 56.558 56.287 -0.043 0.000 1.029 69 K CB -0.364 32.124 32.500 -0.020 0.000 0.814 69 K HN 0.212 nan 8.250 nan 0.000 0.503 70 L N -0.284 120.853 121.223 -0.144 0.000 2.554 70 L HA -0.003 4.336 4.340 -0.001 0.000 0.226 70 L C 2.137 178.815 176.870 -0.320 0.000 1.137 70 L CA 0.108 54.837 54.840 -0.185 0.000 0.863 70 L CB -0.337 41.626 42.059 -0.160 0.000 0.985 70 L HN 0.291 nan 8.230 nan 0.000 0.451 71 G N -0.218 108.312 108.800 -0.449 0.000 2.553 71 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 71 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 71 G C 1.699 176.419 174.900 -0.300 0.000 1.195 71 G CA 1.165 45.829 45.100 -0.727 0.000 0.779 71 G HN 0.348 nan 8.290 nan 0.000 0.577 72 S N 0.948 116.572 115.700 -0.126 0.000 2.359 72 S HA -0.136 4.333 4.470 -0.001 0.000 0.223 72 S C 2.804 177.378 174.600 -0.043 0.000 1.039 72 S CA 1.671 59.847 58.200 -0.041 0.000 1.042 72 S CB -0.560 62.625 63.200 -0.026 0.000 0.915 72 S HN 0.677 nan 8.310 nan 0.000 0.439 73 A N 1.145 123.923 122.820 -0.071 0.000 1.902 73 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 73 A C 2.085 179.655 177.584 -0.023 0.000 1.181 73 A CA 1.309 53.318 52.037 -0.047 0.000 0.623 73 A CB -0.741 18.227 19.000 -0.054 0.000 0.818 73 A HN 0.501 nan 8.150 nan 0.000 0.443 74 I N -0.504 120.033 120.570 -0.056 0.000 2.163 74 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 74 I C 2.367 178.575 176.117 0.151 0.000 1.085 74 I CA 1.305 62.634 61.300 0.049 0.000 1.347 74 I CB -0.437 37.541 38.000 -0.036 0.000 1.044 74 I HN 0.156 nan 8.210 nan 0.000 0.408 75 V N 1.029 121.012 119.914 0.115 0.000 2.343 75 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 75 V C 2.724 178.864 176.094 0.076 0.000 1.051 75 V CA 2.062 64.442 62.300 0.134 0.000 1.036 75 V CB -0.984 30.925 31.823 0.144 0.000 0.654 75 V HN 0.512 nan 8.190 nan 0.000 0.451 76 A N -0.800 122.043 122.820 0.038 0.000 1.902 76 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 76 A C 2.355 179.924 177.584 -0.026 0.000 1.181 76 A CA 1.979 54.016 52.037 -0.000 0.000 0.623 76 A CB -0.442 18.548 19.000 -0.016 0.000 0.818 76 A HN 0.476 nan 8.150 nan 0.000 0.443 77 K N -0.600 119.799 120.400 -0.002 0.000 2.001 77 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 77 K C 2.417 179.035 176.600 0.029 0.000 1.048 77 K CA 1.101 57.366 56.287 -0.037 0.000 0.932 77 K CB -0.376 32.161 32.500 0.063 0.000 0.715 77 K HN 0.421 nan 8.250 nan 0.000 0.437 78 A N 1.831 124.766 122.820 0.191 0.000 1.873 78 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 78 A C 2.106 179.756 177.584 0.109 0.000 1.193 78 A CA 1.605 53.795 52.037 0.255 0.000 0.629 78 A CB -0.609 18.516 19.000 0.210 0.000 0.826 78 A HN 0.275 nan 8.150 nan 0.000 0.447 79 R N -1.209 119.314 120.500 0.037 0.000 2.113 79 R HA -0.196 4.143 4.340 -0.001 0.000 0.244 79 R C 2.357 178.641 176.300 -0.027 0.000 1.142 79 R CA 1.512 57.608 56.100 -0.006 0.000 0.953 79 R CB -0.917 29.377 30.300 -0.011 0.000 0.860 79 R HN 0.581 nan 8.270 nan 0.000 0.438 80 G N -0.770 107.976 108.800 -0.091 0.000 2.448 80 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 80 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 80 G C 0.923 175.741 174.900 -0.136 0.000 1.127 80 G CA 0.623 45.608 45.100 -0.190 0.000 0.766 80 G HN 0.436 nan 8.290 nan 0.000 0.552 81 Y N -0.039 120.269 120.300 0.014 0.000 2.507 81 Y HA 0.176 4.726 4.550 -0.001 0.000 0.254 81 Y C 0.470 176.366 175.900 -0.007 0.000 1.171 81 Y CA -0.565 57.542 58.100 0.013 0.000 1.238 81 Y CB 0.685 39.167 38.460 0.037 0.000 1.148 81 Y HN 0.061 nan 8.280 nan 0.000 0.525 82 D N 1.045 121.507 120.400 0.103 0.000 2.699 82 D HA -0.209 4.430 4.640 -0.001 0.000 0.239 82 D C -0.317 175.969 176.300 -0.024 0.000 1.136 82 D CA 0.976 54.983 54.000 0.012 0.000 0.668 82 D CB -1.101 39.700 40.800 0.003 0.000 1.060 82 D HN 0.407 nan 8.370 nan 0.000 0.429 83 M N 0.126 119.723 119.600 -0.005 0.000 2.364 83 M HA 0.227 4.706 4.480 -0.001 0.000 0.334 83 M C 0.378 176.535 176.300 -0.238 0.000 1.107 83 M CA -0.583 54.683 55.300 -0.057 0.000 0.988 83 M CB 1.851 34.535 32.600 0.140 0.000 1.673 83 M HN -0.323 nan 8.290 nan 0.000 0.441 84 K N 2.546 122.701 120.400 -0.409 0.000 2.156 84 K HA 0.596 4.916 4.320 -0.001 0.000 0.271 84 K C -1.127 175.138 176.600 -0.557 0.000 0.995 84 K CA -0.468 55.418 56.287 -0.667 0.000 0.890 84 K CB 1.689 33.493 32.500 -1.160 0.000 1.073 84 K HN 0.431 nan 8.250 nan 0.000 0.454 85 V N 4.251 123.904 119.914 -0.435 0.000 2.555 85 V HA 0.524 4.644 4.120 -0.001 0.000 0.302 85 V C 0.074 176.117 176.094 -0.086 0.000 1.038 85 V CA -0.889 61.135 62.300 -0.461 0.000 0.887 85 V CB 1.786 33.353 31.823 -0.426 0.000 0.991 85 V HN 0.596 nan 8.190 nan 0.000 0.434 86 I N 3.037 123.521 120.570 -0.143 0.000 2.498 86 I HA 0.676 4.845 4.170 -0.001 0.000 0.290 86 I C 0.210 176.227 176.117 -0.167 0.000 1.032 86 I CA -0.685 60.562 61.300 -0.089 0.000 1.073 86 I CB 2.050 40.043 38.000 -0.012 0.000 1.251 86 I HN 0.711 nan 8.210 nan 0.000 0.426 87 A N 5.881 128.549 122.820 -0.255 0.000 2.327 87 A HA 0.672 4.991 4.320 -0.001 0.000 0.283 87 A C -0.753 176.784 177.584 -0.079 0.000 1.127 87 A CA -0.388 51.500 52.037 -0.249 0.000 0.810 87 A CB 1.342 20.001 19.000 -0.568 0.000 1.066 87 A HN 0.486 nan 8.150 nan 0.000 0.492 88 V N 2.796 122.729 119.914 0.031 0.000 2.656 88 V HA 0.516 4.636 4.120 -0.001 0.000 0.307 88 V C 0.084 176.338 176.094 0.265 0.000 1.051 88 V CA 0.261 62.649 62.300 0.146 0.000 0.893 88 V CB 1.250 33.201 31.823 0.213 0.000 0.999 88 V HN 1.150 nan 8.190 nan 0.000 0.426 89 D N 3.142 123.711 120.400 0.282 0.000 4.059 89 D HA -0.155 4.485 4.640 -0.001 0.000 0.203 89 D C -0.018 176.420 176.300 0.230 0.000 1.123 89 D CA 2.036 56.237 54.000 0.334 0.000 2.357 89 D CB -0.669 40.430 40.800 0.499 0.000 1.180 89 D HN 0.692 nan 8.370 nan 0.000 0.422 90 D N 2.054 122.593 120.400 0.232 0.000 2.303 90 D HA 0.327 4.967 4.640 -0.001 0.000 0.236 90 D C 0.057 176.479 176.300 0.202 0.000 1.068 90 D CA -0.147 53.974 54.000 0.203 0.000 0.830 90 D CB 1.284 42.210 40.800 0.210 0.000 1.109 90 D HN 0.186 nan 8.370 nan 0.000 0.496 91 Q N 2.172 122.074 119.800 0.171 0.000 2.327 91 Q HA 0.188 4.527 4.340 -0.001 0.000 0.254 91 Q C -0.535 175.646 176.000 0.301 0.000 0.952 91 Q CA -0.516 55.377 55.803 0.151 0.000 0.884 91 Q CB 0.537 29.334 28.738 0.097 0.000 1.224 91 Q HN 0.203 nan 8.270 nan 0.000 0.422 92 F N 2.938 122.921 119.950 0.056 0.000 2.518 92 F HA 0.200 4.726 4.527 -0.001 0.000 0.359 92 F C 0.524 176.342 175.800 0.030 0.000 1.118 92 F CA -0.690 57.338 58.000 0.046 0.000 1.287 92 F CB 0.396 39.425 39.000 0.047 0.000 1.132 92 F HN 0.372 nan 8.300 nan 0.000 0.587 93 V N 0.932 120.961 119.914 0.192 0.000 3.001 93 V HA 0.650 4.769 4.120 -0.001 0.000 0.314 93 V C -0.372 175.759 176.094 0.063 0.000 1.099 93 V CA -1.228 61.134 62.300 0.103 0.000 0.989 93 V CB 1.801 33.665 31.823 0.069 0.000 1.040 93 V HN 0.733 nan 8.190 nan 0.000 0.434 94 N N 2.322 121.050 118.700 0.047 0.000 2.374 94 N HA 0.458 5.197 4.740 -0.001 0.000 0.284 94 N C 1.147 176.665 175.510 0.014 0.000 1.280 94 N CA 0.158 53.224 53.050 0.027 0.000 0.963 94 N CB 0.474 38.977 38.487 0.027 0.000 1.141 94 N HN 1.032 nan 8.380 nan 0.000 0.565 95 A N -0.389 122.435 122.820 0.007 0.000 1.978 95 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 95 A C 1.797 179.384 177.584 0.005 0.000 1.170 95 A CA 1.499 53.537 52.037 0.002 0.000 0.636 95 A CB -0.680 18.320 19.000 0.000 0.000 0.810 95 A HN 0.757 nan 8.150 nan 0.000 0.448 96 K N -1.873 118.532 120.400 0.008 0.000 2.418 96 K HA 0.248 4.567 4.320 -0.001 0.000 0.195 96 K C 1.055 177.661 176.600 0.010 0.000 1.035 96 K CA 0.539 56.831 56.287 0.008 0.000 1.003 96 K CB 0.045 32.549 32.500 0.007 0.000 0.793 96 K HN 0.674 nan 8.250 nan 0.000 0.494 97 G N 1.454 110.262 108.800 0.014 0.000 2.144 97 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 97 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 97 G C -0.487 174.425 174.900 0.020 0.000 0.988 97 G CA -0.356 44.755 45.100 0.019 0.000 0.659 97 G HN 0.060 nan 8.290 nan 0.000 0.522 98 K N 1.643 122.053 120.400 0.018 0.000 2.249 98 K HA 0.516 4.835 4.320 -0.001 0.000 0.280 98 K C -1.847 174.769 176.600 0.026 0.000 1.033 98 K CA -2.233 54.062 56.287 0.014 0.000 0.946 98 K CB 0.977 33.483 32.500 0.009 0.000 1.005 98 K HN 0.145 nan 8.250 nan 0.000 0.469 99 P HA 0.009 nan 4.420 nan 0.000 0.268 99 P C -0.616 176.706 177.300 0.038 0.000 1.205 99 P CA 0.197 63.314 63.100 0.029 0.000 0.771 99 P CB 0.470 32.161 31.700 -0.014 0.000 0.858 100 M N 2.656 122.303 119.600 0.078 0.000 2.589 100 M HA 0.098 4.577 4.480 -0.001 0.000 0.340 100 M C 0.629 176.954 176.300 0.041 0.000 1.308 100 M CA -0.159 55.192 55.300 0.085 0.000 1.332 100 M CB 0.102 32.804 32.600 0.171 0.000 1.219 100 M HN 0.202 nan 8.290 nan 0.000 0.467 101 D N 0.854 121.258 120.400 0.007 0.000 2.309 101 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 101 D C 2.003 178.294 176.300 -0.015 0.000 0.968 101 D CA 1.481 55.466 54.000 -0.025 0.000 0.882 101 D CB 0.079 40.855 40.800 -0.040 0.000 0.918 101 D HN 0.588 nan 8.370 nan 0.000 0.503 102 T N -1.909 112.651 114.554 0.010 0.000 2.951 102 T HA -0.010 4.340 4.350 -0.001 0.000 0.268 102 T C 1.171 175.880 174.700 0.015 0.000 1.073 102 T CA 0.085 62.197 62.100 0.019 0.000 1.134 102 T CB -0.210 68.684 68.868 0.044 0.000 0.884 102 T HN -0.153 nan 8.240 nan 0.000 0.479 103 V N 4.171 124.085 119.914 -0.001 0.000 2.455 103 V HA 0.296 4.416 4.120 -0.001 0.000 0.273 103 V C -2.292 173.741 176.094 -0.102 0.000 1.045 103 V CA -2.213 60.054 62.300 -0.055 0.000 0.976 103 V CB 0.560 32.285 31.823 -0.164 0.000 0.993 103 V HN 0.242 nan 8.190 nan 0.000 0.475 104 P HA 0.195 nan 4.420 nan 0.000 0.265 104 P C -0.771 176.463 177.300 -0.110 0.000 1.193 104 P CA -0.031 62.996 63.100 -0.122 0.000 0.765 104 P CB 0.542 32.114 31.700 -0.212 0.000 0.823 105 L N 4.597 125.797 121.223 -0.039 0.000 2.386 105 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 105 L C -1.342 175.497 176.870 -0.052 0.000 0.993 105 L CA -0.668 54.162 54.840 -0.016 0.000 0.819 105 L CB 2.306 44.414 42.059 0.081 0.000 1.294 105 L HN 0.044 nan 8.230 nan 0.000 0.414 106 V N 6.425 126.286 119.914 -0.088 0.000 2.409 106 V HA 0.685 4.805 4.120 -0.001 0.000 0.291 106 V C 0.045 176.014 176.094 -0.208 0.000 1.020 106 V CA -0.282 61.902 62.300 -0.193 0.000 0.848 106 V CB 1.277 33.009 31.823 -0.151 0.000 0.990 106 V HN 0.951 nan 8.190 nan 0.000 0.430 107 M N 4.752 124.176 119.600 -0.294 0.000 2.721 107 M HA 0.744 5.224 4.480 -0.001 0.000 0.271 107 M C -0.770 175.457 176.300 -0.121 0.000 1.259 107 M CA -0.971 54.249 55.300 -0.133 0.000 0.835 107 M CB 2.374 35.023 32.600 0.081 0.000 1.689 107 M HN 0.553 nan 8.290 nan 0.000 0.470 108 M N 1.447 121.131 119.600 0.139 0.000 2.241 108 M HA 0.686 5.165 4.480 -0.001 0.000 0.335 108 M C -0.001 176.351 176.300 0.087 0.000 1.122 108 M CA -0.150 55.251 55.300 0.168 0.000 1.164 108 M CB 0.967 33.705 32.600 0.230 0.000 1.459 108 M HN 0.747 nan 8.290 nan 0.000 0.461 109 A N 2.847 125.706 122.820 0.065 0.000 2.981 109 A HA 0.478 4.797 4.320 -0.001 0.000 0.280 109 A C 1.356 178.977 177.584 0.061 0.000 1.797 109 A CA 0.142 52.219 52.037 0.067 0.000 1.456 109 A CB -1.267 17.760 19.000 0.045 0.000 1.057 109 A HN 1.104 nan 8.150 nan 0.000 0.602 110 A N 2.250 125.113 122.820 0.072 0.000 1.859 110 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 110 A C 2.297 179.897 177.584 0.028 0.000 1.198 110 A CA 2.581 54.644 52.037 0.044 0.000 0.629 110 A CB -1.156 17.875 19.000 0.052 0.000 0.830 110 A HN 0.563 nan 8.150 nan 0.000 0.446 111 T N -0.012 114.564 114.554 0.035 0.000 2.635 111 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 111 T C 2.019 176.728 174.700 0.015 0.000 1.040 111 T CA 1.754 63.867 62.100 0.022 0.000 1.156 111 T CB -0.222 68.661 68.868 0.025 0.000 0.863 111 T HN 0.302 nan 8.240 nan 0.000 0.430 112 K N 0.923 121.337 120.400 0.022 0.000 2.103 112 K HA 0.105 4.425 4.320 -0.001 0.000 0.207 112 K C 2.119 178.725 176.600 0.009 0.000 1.048 112 K CA 1.014 57.311 56.287 0.016 0.000 0.930 112 K CB -0.710 31.803 32.500 0.022 0.000 0.716 112 K HN 0.431 nan 8.250 nan 0.000 0.444 113 I N -0.275 120.301 120.570 0.010 0.000 2.500 113 I HA -0.110 4.059 4.170 -0.001 0.000 0.252 113 I C 2.230 178.341 176.117 -0.010 0.000 1.142 113 I CA 0.998 62.298 61.300 0.001 0.000 1.451 113 I CB -0.454 37.546 38.000 0.000 0.000 1.093 113 I HN 0.167 nan 8.210 nan 0.000 0.430 114 G N 0.576 109.370 108.800 -0.010 0.000 2.418 114 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 114 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 114 G C 1.510 176.400 174.900 -0.017 0.000 1.158 114 G CA 0.554 45.644 45.100 -0.016 0.000 0.771 114 G HN 0.377 nan 8.290 nan 0.000 0.545 115 E N -0.238 119.955 120.200 -0.012 0.000 2.106 115 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 115 E C 2.570 179.162 176.600 -0.013 0.000 0.984 115 E CA 0.758 57.150 56.400 -0.014 0.000 0.806 115 E CB -0.037 29.657 29.700 -0.010 0.000 0.750 115 E HN 0.235 nan 8.360 nan 0.000 0.458 116 R N 1.438 121.933 120.500 -0.008 0.000 2.096 116 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 116 R C 2.129 178.424 176.300 -0.009 0.000 1.127 116 R CA 1.708 57.805 56.100 -0.005 0.000 0.968 116 R CB -0.349 29.950 30.300 -0.002 0.000 0.861 116 R HN 0.171 nan 8.270 nan 0.000 0.440 117 Q N -0.813 118.977 119.800 -0.017 0.000 2.030 117 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 117 Q C 1.836 177.822 176.000 -0.024 0.000 0.986 117 Q CA 2.096 57.883 55.803 -0.026 0.000 0.843 117 Q CB -0.564 28.153 28.738 -0.035 0.000 0.904 117 Q HN 0.519 nan 8.270 nan 0.000 0.420 118 G N 0.268 109.054 108.800 -0.023 0.000 2.446 118 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 118 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 118 G C 1.254 176.160 174.900 0.010 0.000 1.168 118 G CA 0.964 46.050 45.100 -0.022 0.000 0.771 118 G HN 0.468 nan 8.290 nan 0.000 0.551 119 Q N -0.067 119.738 119.800 0.008 0.000 2.061 119 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 119 Q C 2.487 178.518 176.000 0.051 0.000 0.984 119 Q CA 1.347 57.169 55.803 0.031 0.000 0.846 119 Q CB -0.127 28.619 28.738 0.012 0.000 0.902 119 Q HN 0.380 nan 8.270 nan 0.000 0.421 120 E N 0.641 120.853 120.200 0.020 0.000 2.152 120 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 120 E C 2.111 178.695 176.600 -0.027 0.000 0.983 120 E CA 0.526 56.931 56.400 0.009 0.000 0.818 120 E CB -0.050 29.661 29.700 0.019 0.000 0.758 120 E HN 0.385 nan 8.360 nan 0.000 0.467 121 L N -0.137 121.068 121.223 -0.031 0.000 1.994 121 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 121 L C 2.560 179.362 176.870 -0.113 0.000 1.071 121 L CA 1.444 56.234 54.840 -0.084 0.000 0.745 121 L CB -0.507 41.513 42.059 -0.065 0.000 0.892 121 L HN 0.129 nan 8.230 nan 0.000 0.431 122 Y N 0.764 120.988 120.300 -0.127 0.000 2.181 122 Y HA -0.304 4.246 4.550 -0.001 0.000 0.288 122 Y C 2.757 178.582 175.900 -0.126 0.000 1.146 122 Y CA 1.798 59.841 58.100 -0.095 0.000 1.164 122 Y CB -0.129 38.310 38.460 -0.035 0.000 0.982 122 Y HN 0.024 nan 8.280 nan 0.000 0.515 123 K N 0.037 120.407 120.400 -0.049 0.000 2.032 123 K HA -0.279 4.041 4.320 -0.001 0.000 0.209 123 K C 2.074 178.521 176.600 -0.254 0.000 1.048 123 K CA 1.993 58.214 56.287 -0.110 0.000 0.927 123 K CB -0.201 32.277 32.500 -0.036 0.000 0.712 123 K HN 0.266 nan 8.250 nan 0.000 0.441 124 E N 0.951 120.959 120.200 -0.321 0.000 2.106 124 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 124 E C 1.983 178.204 176.600 -0.632 0.000 0.984 124 E CA 1.227 57.330 56.400 -0.494 0.000 0.806 124 E CB -0.186 29.105 29.700 -0.681 0.000 0.750 124 E HN 0.324 nan 8.360 nan 0.000 0.458 125 M N -0.037 119.155 119.600 -0.680 0.000 2.073 125 M HA -0.294 4.185 4.480 -0.001 0.000 0.258 125 M C 2.174 178.064 176.300 -0.683 0.000 1.070 125 M CA 1.934 56.702 55.300 -0.886 0.000 1.103 125 M CB -0.140 32.073 32.600 -0.644 0.000 1.321 125 M HN 0.158 nan 8.290 nan 0.000 0.405 126 Q N -0.187 119.288 119.800 -0.542 0.000 2.096 126 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 126 Q C 2.059 177.884 176.000 -0.292 0.000 0.982 126 Q CA 1.982 57.556 55.803 -0.382 0.000 0.850 126 Q CB -0.211 28.328 28.738 -0.331 0.000 0.901 126 Q HN 0.505 nan 8.270 nan 0.000 0.422 127 K N 0.696 120.910 120.400 -0.309 0.000 2.113 127 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 127 K C 1.835 178.290 176.600 -0.242 0.000 1.047 127 K CA 1.369 57.510 56.287 -0.243 0.000 0.928 127 K CB 0.102 32.447 32.500 -0.258 0.000 0.716 127 K HN -0.012 nan 8.250 nan 0.000 0.446 128 R N -1.586 118.695 120.500 -0.365 0.000 2.254 128 R HA 0.117 4.456 4.340 -0.001 0.000 0.195 128 R C 0.679 176.874 176.300 -0.175 0.000 0.957 128 R CA 0.655 56.565 56.100 -0.317 0.000 1.024 128 R CB 0.635 30.595 30.300 -0.567 0.000 0.952 128 R HN 0.421 nan 8.270 nan 0.000 0.484 129 G N 0.351 109.033 108.800 -0.197 0.000 2.182 129 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 129 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 129 G C -0.557 174.369 174.900 0.044 0.000 1.042 129 G CA -0.330 44.727 45.100 -0.071 0.000 0.775 129 G HN 0.120 nan 8.290 nan 0.000 0.501 130 W N 0.472 121.639 121.300 -0.220 0.000 2.193 130 W HA 0.448 5.108 4.660 -0.001 0.000 0.338 130 W C 0.576 177.007 176.519 -0.147 0.000 1.310 130 W CA -0.776 56.389 57.345 -0.300 0.000 1.243 130 W CB 0.331 29.571 29.460 -0.367 0.000 1.165 130 W HN 0.254 nan 8.180 nan 0.000 0.566 131 D N 2.012 122.487 120.400 0.126 0.000 2.325 131 D HA 0.008 4.647 4.640 -0.001 0.000 0.251 131 D C 0.968 177.333 176.300 0.107 0.000 1.196 131 D CA 0.032 54.089 54.000 0.094 0.000 0.866 131 D CB 1.428 42.274 40.800 0.076 0.000 1.101 131 D HN 0.168 nan 8.370 nan 0.000 0.476 132 V N 5.155 125.097 119.914 0.047 0.000 2.568 132 V HA -0.235 3.885 4.120 -0.001 0.000 0.253 132 V C 1.895 177.943 176.094 -0.076 0.000 1.072 132 V CA 1.838 64.119 62.300 -0.031 0.000 1.084 132 V CB -0.264 31.474 31.823 -0.143 0.000 0.676 132 V HN 0.562 nan 8.190 nan 0.000 0.469 133 K N 0.326 120.701 120.400 -0.041 0.000 2.288 133 K HA -0.093 4.226 4.320 -0.001 0.000 0.201 133 K C 1.311 177.889 176.600 -0.038 0.000 1.048 133 K CA 1.451 57.709 56.287 -0.049 0.000 0.956 133 K CB -0.044 32.437 32.500 -0.032 0.000 0.746 133 K HN 0.788 nan 8.250 nan 0.000 0.461 134 E N 0.115 120.308 120.200 -0.012 0.000 2.624 134 E HA 0.163 4.512 4.350 -0.001 0.000 0.210 134 E C -0.517 176.027 176.600 -0.093 0.000 0.997 134 E CA -0.285 56.076 56.400 -0.066 0.000 0.999 134 E CB 0.800 30.445 29.700 -0.091 0.000 1.040 134 E HN -0.133 nan 8.360 nan 0.000 0.469 135 S N 0.693 116.401 115.700 0.013 0.000 2.578 135 S HA 0.824 5.294 4.470 -0.001 0.000 0.301 135 S C -0.516 174.135 174.600 0.084 0.000 1.091 135 S CA -0.523 57.723 58.200 0.077 0.000 1.032 135 S CB 1.840 65.281 63.200 0.400 0.000 1.064 135 S HN 0.421 nan 8.310 nan 0.000 0.508 136 A N 1.135 123.935 122.820 -0.034 0.000 2.587 136 A HA 0.770 5.089 4.320 -0.001 0.000 0.293 136 A C -1.434 176.182 177.584 0.053 0.000 1.087 136 A CA -0.634 51.386 52.037 -0.028 0.000 0.692 136 A CB 1.103 19.838 19.000 -0.441 0.000 1.291 136 A HN 0.580 nan 8.150 nan 0.000 0.407 137 V N 2.104 122.031 119.914 0.022 0.000 2.394 137 V HA 0.477 4.597 4.120 -0.001 0.000 0.282 137 V C 0.099 176.366 176.094 0.288 0.000 1.031 137 V CA -0.225 62.091 62.300 0.026 0.000 0.881 137 V CB 1.418 33.066 31.823 -0.292 0.000 0.982 137 V HN 0.889 nan 8.190 nan 0.000 0.451 138 M N 5.130 124.925 119.600 0.325 0.000 2.088 138 M HA 0.660 5.139 4.480 -0.001 0.000 0.346 138 M C -0.180 176.137 176.300 0.029 0.000 1.111 138 M CA -0.543 54.836 55.300 0.131 0.000 1.017 138 M CB 0.984 33.469 32.600 -0.190 0.000 1.568 138 M HN 0.723 nan 8.290 nan 0.000 0.445 139 A N 7.581 130.420 122.820 0.031 0.000 2.322 139 A HA 0.553 4.873 4.320 -0.001 0.000 0.327 139 A C -0.559 177.026 177.584 0.003 0.000 1.394 139 A CA -0.674 51.366 52.037 0.005 0.000 0.921 139 A CB -0.088 18.914 19.000 0.003 0.000 1.153 139 A HN 0.935 nan 8.150 nan 0.000 0.523 140 I N 3.494 124.057 120.570 -0.012 0.000 2.337 140 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 140 I C 0.782 176.899 176.117 -0.001 0.000 1.046 140 I CA 0.008 61.302 61.300 -0.011 0.000 1.324 140 I CB 0.966 38.953 38.000 -0.020 0.000 1.409 140 I HN 0.672 nan 8.210 nan 0.000 0.494 141 T N 2.604 117.161 114.554 0.006 0.000 2.918 141 T HA 0.775 5.124 4.350 -0.001 0.000 0.286 141 T C -0.206 174.501 174.700 0.011 0.000 1.026 141 T CA -0.892 61.213 62.100 0.009 0.000 1.031 141 T CB 2.178 71.054 68.868 0.013 0.000 1.046 141 T HN 0.625 nan 8.240 nan 0.000 0.479 142 A N 2.384 125.211 122.820 0.012 0.000 3.159 142 A HA 0.433 4.753 4.320 -0.001 0.000 0.330 142 A C 0.884 178.479 177.584 0.018 0.000 1.032 142 A CA -0.808 51.239 52.037 0.016 0.000 0.841 142 A CB -0.376 18.634 19.000 0.017 0.000 1.093 142 A HN 0.751 nan 8.150 nan 0.000 0.478 143 N N 0.622 119.332 118.700 0.017 0.000 2.512 143 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 143 N C 0.892 176.414 175.510 0.020 0.000 1.073 143 N CA 1.054 54.114 53.050 0.017 0.000 0.911 143 N CB 0.266 38.763 38.487 0.017 0.000 0.964 143 N HN 0.720 nan 8.380 nan 0.000 0.447 144 E N -0.185 120.027 120.200 0.021 0.000 2.358 144 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 144 E C 0.113 176.731 176.600 0.029 0.000 1.010 144 E CA 0.161 56.574 56.400 0.023 0.000 0.856 144 E CB 0.171 29.884 29.700 0.021 0.000 0.795 144 E HN 0.138 nan 8.360 nan 0.000 0.504 145 L N 0.897 122.140 121.223 0.032 0.000 2.276 145 L HA 0.244 4.583 4.340 -0.001 0.000 0.286 145 L C 0.444 177.338 176.870 0.039 0.000 1.024 145 L CA -0.195 54.670 54.840 0.042 0.000 0.826 145 L CB 1.381 43.467 42.059 0.046 0.000 1.211 145 L HN -0.191 nan 8.230 nan 0.000 0.422 146 D N 1.683 122.110 120.400 0.045 0.000 2.106 146 D HA -0.263 4.377 4.640 -0.001 0.000 0.191 146 D C 1.661 177.984 176.300 0.038 0.000 0.997 146 D CA 2.263 56.286 54.000 0.038 0.000 0.834 146 D CB 0.355 41.179 40.800 0.040 0.000 0.956 146 D HN 0.726 nan 8.370 nan 0.000 0.448 147 T N -1.456 113.129 114.554 0.052 0.000 2.759 147 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 147 T C 1.803 176.517 174.700 0.024 0.000 1.042 147 T CA 1.888 64.018 62.100 0.050 0.000 1.140 147 T CB -0.530 68.380 68.868 0.071 0.000 0.864 147 T HN 0.263 nan 8.240 nan 0.000 0.455 148 A N 1.180 124.012 122.820 0.020 0.000 1.898 148 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 148 A C 2.448 180.035 177.584 0.006 0.000 1.181 148 A CA 1.407 53.447 52.037 0.005 0.000 0.620 148 A CB -0.643 18.363 19.000 0.010 0.000 0.819 148 A HN 0.485 nan 8.150 nan 0.000 0.442 149 R N -0.469 120.039 120.500 0.013 0.000 2.091 149 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 149 R C 2.336 178.641 176.300 0.008 0.000 1.136 149 R CA 1.792 57.898 56.100 0.011 0.000 0.959 149 R CB -0.193 30.116 30.300 0.014 0.000 0.856 149 R HN 0.500 nan 8.270 nan 0.000 0.437 150 R N -0.609 119.898 120.500 0.011 0.000 2.148 150 R HA -0.016 4.324 4.340 -0.001 0.000 0.223 150 R C 2.365 178.668 176.300 0.006 0.000 1.088 150 R CA 0.930 57.037 56.100 0.011 0.000 0.985 150 R CB -0.037 30.276 30.300 0.021 0.000 0.880 150 R HN 0.162 nan 8.270 nan 0.000 0.451 151 R N -0.332 120.168 120.500 -0.000 0.000 2.057 151 R HA -0.076 4.263 4.340 -0.001 0.000 0.229 151 R C 2.392 178.684 176.300 -0.014 0.000 1.136 151 R CA 2.042 58.135 56.100 -0.011 0.000 0.952 151 R CB -0.370 29.915 30.300 -0.025 0.000 0.848 151 R HN 0.333 nan 8.270 nan 0.000 0.430 152 T N -2.083 112.464 114.554 -0.012 0.000 2.857 152 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 152 T C 1.944 176.637 174.700 -0.013 0.000 1.048 152 T CA 1.599 63.691 62.100 -0.014 0.000 1.139 152 T CB -0.409 68.454 68.868 -0.009 0.000 0.874 152 T HN 0.075 nan 8.240 nan 0.000 0.455 153 T N 1.538 116.088 114.554 -0.007 0.000 2.737 153 T HA 0.073 4.423 4.350 -0.001 0.000 0.265 153 T C 2.304 176.998 174.700 -0.011 0.000 1.038 153 T CA 1.357 63.453 62.100 -0.007 0.000 1.144 153 T CB -1.093 67.774 68.868 -0.001 0.000 0.866 153 T HN 0.613 nan 8.240 nan 0.000 0.434 154 G N 0.482 109.276 108.800 -0.010 0.000 2.440 154 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 154 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 154 G C 1.881 176.770 174.900 -0.019 0.000 1.154 154 G CA 1.326 46.419 45.100 -0.011 0.000 0.767 154 G HN 0.516 nan 8.290 nan 0.000 0.552 155 S N -0.264 115.422 115.700 -0.023 0.000 2.355 155 S HA -0.037 4.433 4.470 -0.001 0.000 0.222 155 S C 2.505 177.080 174.600 -0.041 0.000 1.031 155 S CA 1.475 59.656 58.200 -0.032 0.000 0.993 155 S CB -0.280 62.899 63.200 -0.035 0.000 0.859 155 S HN 0.370 nan 8.310 nan 0.000 0.453 156 M N 0.808 120.386 119.600 -0.037 0.000 2.132 156 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 156 M C 1.724 178.005 176.300 -0.031 0.000 1.065 156 M CA 1.490 56.767 55.300 -0.040 0.000 1.122 156 M CB -0.508 32.074 32.600 -0.029 0.000 1.365 156 M HN 0.231 nan 8.290 nan 0.000 0.411 157 D N 0.630 121.015 120.400 -0.026 0.000 2.123 157 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 157 D C 1.971 178.248 176.300 -0.038 0.000 0.992 157 D CA 1.697 55.682 54.000 -0.025 0.000 0.833 157 D CB -0.203 40.586 40.800 -0.019 0.000 0.954 157 D HN 0.332 nan 8.370 nan 0.000 0.455 158 A N 0.369 123.163 122.820 -0.042 0.000 1.902 158 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 158 A C 2.385 179.914 177.584 -0.091 0.000 1.181 158 A CA 0.920 52.922 52.037 -0.058 0.000 0.623 158 A CB -0.790 18.184 19.000 -0.044 0.000 0.818 158 A HN 0.214 nan 8.150 nan 0.000 0.443 159 L N -0.739 120.442 121.223 -0.071 0.000 2.046 159 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 159 L C 2.592 179.436 176.870 -0.043 0.000 1.077 159 L CA 1.650 56.451 54.840 -0.066 0.000 0.747 159 L CB -0.318 41.698 42.059 -0.072 0.000 0.896 159 L HN 0.349 nan 8.230 nan 0.000 0.432 160 K N -0.300 120.089 120.400 -0.019 0.000 2.097 160 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 160 K C 2.172 178.736 176.600 -0.059 0.000 1.050 160 K CA 1.225 57.510 56.287 -0.004 0.000 0.938 160 K CB -0.200 32.300 32.500 0.000 0.000 0.718 160 K HN 0.280 nan 8.250 nan 0.000 0.442 161 A N 1.273 124.041 122.820 -0.085 0.000 1.969 161 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 161 A C 2.231 179.718 177.584 -0.162 0.000 1.169 161 A CA 1.638 53.616 52.037 -0.098 0.000 0.635 161 A CB -0.392 18.560 19.000 -0.080 0.000 0.810 161 A HN 0.311 nan 8.150 nan 0.000 0.445 162 A N -2.077 120.573 122.820 -0.284 0.000 2.169 162 A HA 0.412 4.731 4.320 -0.001 0.000 0.212 162 A C 1.689 178.950 177.584 -0.538 0.000 1.153 162 A CA 1.353 53.068 52.037 -0.536 0.000 0.756 162 A CB -0.534 17.865 19.000 -1.001 0.000 0.813 162 A HN 1.794 nan 8.150 nan 0.000 0.471 163 G N -2.310 106.317 108.800 -0.288 0.000 2.159 163 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.170 163 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.170 163 G C -0.060 174.835 174.900 -0.008 0.000 1.007 163 G CA -0.135 44.898 45.100 -0.111 0.000 0.672 163 G HN 0.460 nan 8.290 nan 0.000 0.507 164 F N 3.730 123.635 119.950 -0.076 0.000 2.504 164 F HA 0.485 5.011 4.527 -0.001 0.000 0.369 164 F C -1.222 174.575 175.800 -0.005 0.000 1.082 164 F CA -2.012 56.023 58.000 0.058 0.000 1.216 164 F CB 0.724 39.790 39.000 0.109 0.000 1.108 164 F HN -0.011 nan 8.300 nan 0.000 0.554 165 P HA -0.055 nan 4.420 nan 0.000 0.262 165 P C 0.360 177.671 177.300 0.018 0.000 1.199 165 P CA 0.361 63.358 63.100 -0.172 0.000 0.763 165 P CB 0.688 32.212 31.700 -0.294 0.000 0.790 166 E N 3.432 123.647 120.200 0.024 0.000 2.097 166 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 166 E C 1.512 178.104 176.600 -0.013 0.000 1.000 166 E CA 1.701 58.118 56.400 0.028 0.000 0.804 166 E CB 0.066 29.771 29.700 0.009 0.000 0.740 166 E HN 0.517 nan 8.360 nan 0.000 0.454 167 K N -0.258 120.125 120.400 -0.029 0.000 2.486 167 K HA -0.074 4.245 4.320 -0.001 0.000 0.194 167 K C 1.277 177.803 176.600 -0.123 0.000 1.033 167 K CA 0.868 57.137 56.287 -0.031 0.000 1.004 167 K CB 0.230 32.736 32.500 0.010 0.000 0.798 167 K HN 0.022 nan 8.250 nan 0.000 0.495 168 Q N 0.683 120.380 119.800 -0.172 0.000 2.175 168 Q HA 0.343 4.682 4.340 -0.001 0.000 0.225 168 Q C -0.809 174.888 176.000 -0.506 0.000 0.837 168 Q CA -0.213 55.402 55.803 -0.314 0.000 1.032 168 Q CB 0.612 29.322 28.738 -0.047 0.000 1.137 168 Q HN 0.325 nan 8.270 nan 0.000 0.483 169 I N 1.367 121.621 120.570 -0.527 0.000 2.354 169 I HA 0.270 4.440 4.170 -0.001 0.000 0.286 169 I C -1.050 174.800 176.117 -0.446 0.000 1.007 169 I CA -0.778 60.294 61.300 -0.379 0.000 1.167 169 I CB 0.713 38.645 38.000 -0.114 0.000 1.320 169 I HN 0.053 nan 8.210 nan 0.000 0.458 170 Y N 4.867 125.213 120.300 0.076 0.000 2.335 170 Y HA 0.452 5.002 4.550 -0.001 0.000 0.338 170 Y C 0.046 175.977 175.900 0.052 0.000 0.977 170 Y CA -0.870 57.269 58.100 0.066 0.000 1.114 170 Y CB 1.271 39.756 38.460 0.041 0.000 1.182 170 Y HN 0.464 nan 8.280 nan 0.000 0.463 171 Q N 2.386 122.294 119.800 0.180 0.000 2.245 171 Q HA 0.701 5.040 4.340 -0.001 0.000 0.256 171 Q C -1.320 174.734 176.000 0.091 0.000 0.942 171 Q CA -1.155 54.707 55.803 0.098 0.000 0.896 171 Q CB 3.152 31.930 28.738 0.066 0.000 1.272 171 Q HN 0.523 nan 8.270 nan 0.000 0.442 172 V N 3.247 123.191 119.914 0.050 0.000 2.655 172 V HA 0.428 4.548 4.120 -0.001 0.000 0.301 172 V C -2.622 173.481 176.094 0.015 0.000 1.082 172 V CA -2.149 60.169 62.300 0.029 0.000 0.899 172 V CB 2.426 34.254 31.823 0.009 0.000 1.014 172 V HN 0.648 nan 8.190 nan 0.000 0.429 173 P HA 0.232 nan 4.420 nan 0.000 0.275 173 P C -0.564 176.742 177.300 0.010 0.000 1.227 173 P CA 0.227 63.335 63.100 0.015 0.000 0.781 173 P CB 1.253 32.964 31.700 0.018 0.000 0.906 174 T N 1.493 116.054 114.554 0.011 0.000 2.859 174 T HA 0.240 4.590 4.350 -0.001 0.000 0.281 174 T C 1.161 175.872 174.700 0.018 0.000 1.005 174 T CA -0.619 61.489 62.100 0.014 0.000 1.025 174 T CB 0.582 69.460 68.868 0.016 0.000 0.977 174 T HN 0.240 nan 8.240 nan 0.000 0.458 175 K N 1.699 122.111 120.400 0.021 0.000 2.296 175 K HA 0.122 4.442 4.320 -0.001 0.000 0.200 175 K C 0.495 177.108 176.600 0.022 0.000 1.048 175 K CA 0.329 56.629 56.287 0.020 0.000 0.966 175 K CB 0.251 32.764 32.500 0.021 0.000 0.754 175 K HN 0.669 nan 8.250 nan 0.000 0.466 176 S N -0.218 115.497 115.700 0.025 0.000 2.546 176 S HA 0.332 4.801 4.470 -0.001 0.000 0.274 176 S C -0.725 173.892 174.600 0.028 0.000 1.121 176 S CA -1.160 57.056 58.200 0.026 0.000 0.887 176 S CB 1.316 64.531 63.200 0.025 0.000 1.094 176 S HN -0.042 nan 8.310 nan 0.000 0.474 177 N N 2.824 121.542 118.700 0.030 0.000 3.250 177 N HA 0.289 5.028 4.740 -0.001 0.000 0.307 177 N C -0.957 174.574 175.510 0.034 0.000 1.355 177 N CA 0.003 53.072 53.050 0.031 0.000 1.192 177 N CB -0.190 38.319 38.487 0.035 0.000 1.478 177 N HN 0.839 nan 8.380 nan 0.000 0.543 178 D N -2.320 118.099 120.400 0.032 0.000 2.752 178 D HA 0.277 4.916 4.640 -0.001 0.000 0.313 178 D C 1.148 177.467 176.300 0.032 0.000 1.225 178 D CA -0.718 53.299 54.000 0.029 0.000 0.976 178 D CB 0.452 41.268 40.800 0.026 0.000 1.443 178 D HN -0.162 nan 8.370 nan 0.000 0.515 179 I N -0.458 120.124 120.570 0.021 0.000 2.202 179 I HA -0.088 4.082 4.170 -0.001 0.000 0.242 179 I C -0.893 175.258 176.117 0.058 0.000 1.091 179 I CA 1.006 62.324 61.300 0.029 0.000 1.368 179 I CB -1.252 36.742 38.000 -0.010 0.000 1.058 179 I HN 0.267 nan 8.210 nan 0.000 0.410 180 P HA -0.125 nan 4.420 nan 0.000 0.215 180 P C 1.650 179.010 177.300 0.100 0.000 1.157 180 P CA 1.735 64.853 63.100 0.031 0.000 0.868 180 P CB -0.231 31.466 31.700 -0.005 0.000 0.788 181 G N 0.063 108.905 108.800 0.070 0.000 2.421 181 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 181 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 181 G C 1.669 176.614 174.900 0.074 0.000 1.171 181 G CA 1.051 46.189 45.100 0.064 0.000 0.775 181 G HN 0.325 nan 8.290 nan 0.000 0.543 182 A N 0.170 123.036 122.820 0.077 0.000 1.930 182 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 182 A C 2.151 179.777 177.584 0.070 0.000 1.175 182 A CA 1.447 53.518 52.037 0.057 0.000 0.627 182 A CB -0.525 18.506 19.000 0.051 0.000 0.815 182 A HN 0.390 nan 8.150 nan 0.000 0.443 183 F N 1.373 121.306 119.950 -0.029 0.000 2.046 183 F HA -0.256 4.270 4.527 -0.001 0.000 0.297 183 F C 1.911 177.689 175.800 -0.036 0.000 1.123 183 F CA 2.358 60.338 58.000 -0.034 0.000 1.199 183 F CB -0.221 38.765 39.000 -0.023 0.000 0.972 183 F HN 0.238 nan 8.300 nan 0.000 0.474 184 D N 0.556 121.062 120.400 0.178 0.000 2.116 184 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 184 D C 2.366 178.633 176.300 -0.056 0.000 0.998 184 D CA 1.693 55.733 54.000 0.066 0.000 0.836 184 D CB -0.856 40.010 40.800 0.110 0.000 0.951 184 D HN 0.414 nan 8.370 nan 0.000 0.449 185 A N 1.097 123.894 122.820 -0.038 0.000 1.858 185 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 185 A C 2.355 179.866 177.584 -0.123 0.000 1.190 185 A CA 2.677 54.679 52.037 -0.057 0.000 0.617 185 A CB -0.963 18.019 19.000 -0.030 0.000 0.827 185 A HN 0.248 nan 8.150 nan 0.000 0.443 186 A N -0.113 122.601 122.820 -0.176 0.000 1.908 186 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 186 A C 1.974 179.361 177.584 -0.327 0.000 1.181 186 A CA 2.242 54.115 52.037 -0.273 0.000 0.627 186 A CB -0.851 17.974 19.000 -0.292 0.000 0.818 186 A HN 0.590 nan 8.150 nan 0.000 0.445 187 N N 0.338 118.815 118.700 -0.372 0.000 2.094 187 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 187 N C 1.998 177.389 175.510 -0.199 0.000 1.023 187 N CA 2.188 55.025 53.050 -0.355 0.000 0.857 187 N CB -0.252 37.953 38.487 -0.470 0.000 1.013 187 N HN 0.569 nan 8.380 nan 0.000 0.426 188 S N -0.987 114.624 115.700 -0.149 0.000 2.423 188 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 188 S C 1.914 176.475 174.600 -0.065 0.000 1.014 188 S CA 0.959 59.109 58.200 -0.084 0.000 0.965 188 S CB -0.257 62.910 63.200 -0.055 0.000 0.785 188 S HN 0.327 nan 8.310 nan 0.000 0.495 189 M N 1.413 120.959 119.600 -0.090 0.000 2.287 189 M HA 0.354 4.833 4.480 -0.001 0.000 0.266 189 M C 1.796 178.094 176.300 -0.004 0.000 1.079 189 M CA 1.153 56.431 55.300 -0.038 0.000 1.146 189 M CB -0.678 31.867 32.600 -0.091 0.000 1.374 189 M HN 0.322 nan 8.290 nan 0.000 0.435 190 L N -0.383 120.756 121.223 -0.140 0.000 2.012 190 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 190 L C 2.312 179.244 176.870 0.103 0.000 1.073 190 L CA 1.500 56.303 54.840 -0.061 0.000 0.748 190 L CB -1.048 40.905 42.059 -0.176 0.000 0.891 190 L HN 0.372 nan 8.230 nan 0.000 0.431 191 V N -3.690 116.237 119.914 0.021 0.000 2.913 191 V HA -0.189 3.930 4.120 -0.001 0.000 0.260 191 V C 1.894 177.980 176.094 -0.013 0.000 1.098 191 V CA 1.151 63.461 62.300 0.017 0.000 1.121 191 V CB -0.645 31.170 31.823 -0.014 0.000 0.714 191 V HN 0.495 nan 8.190 nan 0.000 0.487 192 Q N -0.585 119.193 119.800 -0.036 0.000 2.432 192 Q HA 0.108 4.448 4.340 -0.001 0.000 0.205 192 Q C 0.266 175.991 176.000 -0.459 0.000 0.945 192 Q CA 0.627 56.303 55.803 -0.212 0.000 0.924 192 Q CB 0.159 28.764 28.738 -0.222 0.000 1.016 192 Q HN 0.779 nan 8.270 nan 0.000 0.503 193 H N -0.432 118.668 119.070 0.049 0.000 2.439 193 H HA 0.149 4.704 4.556 -0.001 0.000 0.228 193 H C -1.936 173.479 175.328 0.145 0.000 1.423 193 H CA -1.581 54.511 56.048 0.073 0.000 1.386 193 H CB 1.152 31.002 29.762 0.147 0.000 1.641 193 H HN 0.125 nan 8.280 nan 0.000 0.508 194 P HA -0.149 nan 4.420 nan 0.000 0.222 194 P C 1.441 178.782 177.300 0.069 0.000 1.147 194 P CA 0.939 64.099 63.100 0.100 0.000 0.790 194 P CB 0.462 32.178 31.700 0.026 0.000 0.780 195 E N 0.404 120.636 120.200 0.053 0.000 2.274 195 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 195 E C 0.500 177.070 176.600 -0.049 0.000 0.996 195 E CA 0.453 56.854 56.400 0.002 0.000 0.840 195 E CB -0.954 28.756 29.700 0.016 0.000 0.772 195 E HN 0.061 nan 8.360 nan 0.000 0.491 196 V N 2.715 122.600 119.914 -0.048 0.000 2.530 196 V HA 0.049 4.169 4.120 -0.001 0.000 0.282 196 V C 1.264 177.256 176.094 -0.171 0.000 1.048 196 V CA -0.094 62.048 62.300 -0.263 0.000 0.997 196 V CB 1.484 32.880 31.823 -0.712 0.000 0.987 196 V HN 0.132 nan 8.190 nan 0.000 0.477 197 K N 2.795 122.955 120.400 -0.400 0.000 2.370 197 K HA 0.244 4.564 4.320 -0.001 0.000 0.194 197 K C 0.125 176.314 176.600 -0.686 0.000 1.070 197 K CA 0.406 56.367 56.287 -0.543 0.000 0.998 197 K CB 0.516 32.491 32.500 -0.876 0.000 0.911 197 K HN 0.765 nan 8.250 nan 0.000 0.533 198 H N -0.958 117.854 119.070 -0.430 0.000 2.759 198 H HA 0.260 4.816 4.556 -0.001 0.000 0.354 198 H C -1.260 173.710 175.328 -0.597 0.000 1.074 198 H CA -0.734 54.830 56.048 -0.807 0.000 1.226 198 H CB 0.770 29.354 29.762 -1.963 0.000 1.648 198 H HN -0.054 nan 8.280 nan 0.000 0.529 199 W N 2.565 123.754 121.300 -0.184 0.000 2.632 199 W HA 0.507 5.166 4.660 -0.001 0.000 0.328 199 W C -0.433 176.209 176.519 0.206 0.000 1.044 199 W CA -0.702 56.626 57.345 -0.029 0.000 1.225 199 W CB 1.644 30.968 29.460 -0.226 0.000 1.396 199 W HN 0.270 nan 8.180 nan 0.000 0.499 200 L N 5.490 126.961 121.223 0.412 0.000 2.275 200 L HA 0.465 4.805 4.340 -0.001 0.000 0.288 200 L C -0.124 176.835 176.870 0.148 0.000 1.046 200 L CA -0.896 54.068 54.840 0.208 0.000 0.805 200 L CB 0.559 42.625 42.059 0.011 0.000 1.193 200 L HN 0.225 nan 8.230 nan 0.000 0.426 201 I N 4.396 125.013 120.570 0.078 0.000 2.330 201 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 201 I C -0.089 176.024 176.117 -0.006 0.000 1.001 201 I CA -0.442 60.870 61.300 0.022 0.000 1.193 201 I CB 1.645 39.650 38.000 0.007 0.000 1.345 201 I HN 0.221 nan 8.210 nan 0.000 0.461 202 V N 5.672 125.577 119.914 -0.015 0.000 2.398 202 V HA 0.870 4.990 4.120 -0.001 0.000 0.286 202 V C 0.510 176.595 176.094 -0.016 0.000 1.026 202 V CA -0.253 62.032 62.300 -0.025 0.000 0.868 202 V CB 1.625 33.427 31.823 -0.036 0.000 0.982 202 V HN 0.980 nan 8.190 nan 0.000 0.443 203 G N 3.258 112.050 108.800 -0.013 0.000 2.698 203 G HA2 0.472 4.432 3.960 -0.001 0.000 0.293 203 G HA3 0.472 4.432 3.960 -0.001 0.000 0.293 203 G C -0.031 174.860 174.900 -0.014 0.000 1.437 203 G CA -0.410 44.687 45.100 -0.005 0.000 0.852 203 G HN 0.738 nan 8.290 nan 0.000 0.499 204 M N 0.287 119.876 119.600 -0.018 0.000 2.394 204 M HA 0.257 4.736 4.480 -0.001 0.000 0.264 204 M C 0.558 176.818 176.300 -0.065 0.000 1.073 204 M CA 0.962 56.239 55.300 -0.038 0.000 1.111 204 M CB -0.343 32.237 32.600 -0.033 0.000 1.401 204 M HN 0.516 nan 8.290 nan 0.000 0.448 205 N N -1.616 117.056 118.700 -0.046 0.000 3.039 205 N HA 0.228 4.968 4.740 -0.001 0.000 0.257 205 N C -0.630 174.889 175.510 0.016 0.000 1.497 205 N CA -0.507 52.504 53.050 -0.065 0.000 0.861 205 N CB 0.120 38.531 38.487 -0.126 0.000 1.479 205 N HN -0.123 nan 8.380 nan 0.000 0.547 206 D N 0.188 120.607 120.400 0.031 0.000 2.106 206 D HA -0.117 4.523 4.640 -0.001 0.000 0.191 206 D C 1.324 177.666 176.300 0.070 0.000 0.997 206 D CA 1.821 55.894 54.000 0.121 0.000 0.834 206 D CB -0.305 40.536 40.800 0.070 0.000 0.956 206 D HN 0.556 nan 8.370 nan 0.000 0.448 207 S N -0.097 115.611 115.700 0.014 0.000 2.368 207 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 207 S C 2.120 176.738 174.600 0.030 0.000 1.030 207 S CA 1.443 59.644 58.200 0.002 0.000 0.999 207 S CB -0.367 62.837 63.200 0.006 0.000 0.844 207 S HN 0.316 nan 8.310 nan 0.000 0.459 208 T N 2.065 116.642 114.554 0.038 0.000 2.708 208 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 208 T C 1.950 176.686 174.700 0.061 0.000 1.037 208 T CA 1.416 63.540 62.100 0.040 0.000 1.146 208 T CB -0.482 68.399 68.868 0.023 0.000 0.865 208 T HN 0.207 nan 8.240 nan 0.000 0.435 209 V N 1.418 121.393 119.914 0.103 0.000 2.343 209 V HA -0.100 4.019 4.120 -0.001 0.000 0.247 209 V C 2.503 178.722 176.094 0.208 0.000 1.051 209 V CA 1.357 63.753 62.300 0.161 0.000 1.036 209 V CB -0.721 31.231 31.823 0.214 0.000 0.654 209 V HN 0.411 nan 8.190 nan 0.000 0.451 210 L N 0.352 121.675 121.223 0.166 0.000 2.046 210 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 210 L C 2.647 179.561 176.870 0.073 0.000 1.077 210 L CA 1.801 56.671 54.840 0.049 0.000 0.747 210 L CB -1.092 40.883 42.059 -0.140 0.000 0.896 210 L HN 0.477 nan 8.230 nan 0.000 0.432 211 G N -0.519 108.328 108.800 0.079 0.000 2.446 211 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 211 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 211 G C 1.557 176.531 174.900 0.124 0.000 1.168 211 G CA 0.766 45.946 45.100 0.134 0.000 0.771 211 G HN 0.496 nan 8.290 nan 0.000 0.551 212 G N 0.448 109.277 108.800 0.048 0.000 2.491 212 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 212 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 212 G C 1.812 176.692 174.900 -0.033 0.000 1.180 212 G CA 1.392 46.468 45.100 -0.040 0.000 0.774 212 G HN 0.333 nan 8.290 nan 0.000 0.562 213 V N 0.943 120.891 119.914 0.057 0.000 2.287 213 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 213 V C 3.022 179.171 176.094 0.092 0.000 1.053 213 V CA 1.873 64.225 62.300 0.087 0.000 1.027 213 V CB -0.431 31.500 31.823 0.180 0.000 0.646 213 V HN 0.248 nan 8.190 nan 0.000 0.447 214 R N 0.216 120.799 120.500 0.139 0.000 2.105 214 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 214 R C 2.347 178.813 176.300 0.276 0.000 1.135 214 R CA 1.601 57.834 56.100 0.222 0.000 0.967 214 R CB -1.106 29.353 30.300 0.264 0.000 0.861 214 R HN 0.562 nan 8.270 nan 0.000 0.442 215 A N 0.835 123.711 122.820 0.093 0.000 1.898 215 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 215 A C 2.350 179.850 177.584 -0.140 0.000 1.181 215 A CA 2.118 53.981 52.037 -0.291 0.000 0.620 215 A CB -0.877 17.756 19.000 -0.612 0.000 0.819 215 A HN 0.511 nan 8.150 nan 0.000 0.442 216 T N -1.554 112.930 114.554 -0.117 0.000 2.746 216 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 216 T C 1.571 176.374 174.700 0.172 0.000 1.039 216 T CA 1.680 63.732 62.100 -0.079 0.000 1.142 216 T CB -0.505 68.228 68.868 -0.225 0.000 0.866 216 T HN 0.618 nan 8.240 nan 0.000 0.444 217 E N 1.101 121.388 120.200 0.145 0.000 2.110 217 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 217 E C 2.490 179.185 176.600 0.158 0.000 0.988 217 E CA 0.854 57.357 56.400 0.171 0.000 0.804 217 E CB -0.555 29.231 29.700 0.144 0.000 0.745 217 E HN 0.715 nan 8.360 nan 0.000 0.458 218 G N 0.356 109.246 108.800 0.150 0.000 2.534 218 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 218 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 218 G C 1.371 176.335 174.900 0.108 0.000 1.128 218 G CA 0.197 45.381 45.100 0.140 0.000 0.784 218 G HN 0.060 nan 8.290 nan 0.000 0.542 219 Q N -0.190 119.694 119.800 0.140 0.000 2.220 219 Q HA 0.219 4.558 4.340 -0.001 0.000 0.205 219 Q C 1.317 177.404 176.000 0.145 0.000 0.865 219 Q CA 0.383 56.284 55.803 0.163 0.000 0.960 219 Q CB 0.698 29.574 28.738 0.230 0.000 1.097 219 Q HN 0.474 nan 8.270 nan 0.000 0.493 220 G N 1.127 110.002 108.800 0.124 0.000 2.171 220 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.238 220 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.238 220 G C -0.342 174.521 174.900 -0.061 0.000 1.039 220 G CA -0.307 44.800 45.100 0.012 0.000 0.759 220 G HN 0.261 nan 8.290 nan 0.000 0.501 221 F N 1.239 121.222 119.950 0.055 0.000 2.404 221 F HA 0.489 5.016 4.527 -0.001 0.000 0.345 221 F C 1.111 176.958 175.800 0.079 0.000 1.110 221 F CA -0.412 57.632 58.000 0.073 0.000 1.130 221 F CB 1.142 40.208 39.000 0.109 0.000 1.129 221 F HN 0.247 nan 8.300 nan 0.000 0.500 222 K N 2.017 122.557 120.400 0.234 0.000 2.090 222 K HA 0.660 4.979 4.320 -0.001 0.000 0.250 222 K C 0.737 177.472 176.600 0.226 0.000 1.004 222 K CA -0.250 56.148 56.287 0.184 0.000 0.919 222 K CB 1.222 33.798 32.500 0.128 0.000 1.045 222 K HN 0.627 nan 8.250 nan 0.000 0.471 223 A N 2.005 124.940 122.820 0.191 0.000 1.917 223 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 223 A C 2.341 180.071 177.584 0.244 0.000 1.182 223 A CA 2.359 54.518 52.037 0.204 0.000 0.633 223 A CB -1.293 17.808 19.000 0.169 0.000 0.819 223 A HN 0.940 nan 8.150 nan 0.000 0.448 224 A N -0.813 122.146 122.820 0.232 0.000 2.024 224 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 224 A C 1.543 179.389 177.584 0.437 0.000 1.164 224 A CA 1.767 53.969 52.037 0.275 0.000 0.643 224 A CB -0.350 18.779 19.000 0.216 0.000 0.806 224 A HN 0.509 nan 8.150 nan 0.000 0.451 225 D N -0.928 119.695 120.400 0.371 0.000 2.369 225 D HA 0.189 4.828 4.640 -0.001 0.000 0.211 225 D C -0.199 176.287 176.300 0.310 0.000 1.077 225 D CA 0.254 54.427 54.000 0.288 0.000 0.842 225 D CB 0.465 41.438 40.800 0.288 0.000 0.947 225 D HN 0.230 nan 8.370 nan 0.000 0.509 226 I N 1.576 122.417 120.570 0.452 0.000 2.498 226 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 226 I C -0.200 176.151 176.117 0.391 0.000 1.032 226 I CA -0.678 60.859 61.300 0.396 0.000 1.073 226 I CB 2.135 40.273 38.000 0.229 0.000 1.251 226 I HN -0.254 nan 8.210 nan 0.000 0.426 227 I N 4.685 125.466 120.570 0.352 0.000 2.439 227 I HA 0.582 4.751 4.170 -0.001 0.000 0.285 227 I C 0.209 176.368 176.117 0.070 0.000 1.021 227 I CA -0.372 60.997 61.300 0.114 0.000 1.091 227 I CB 2.223 40.153 38.000 -0.117 0.000 1.242 227 I HN 0.663 nan 8.210 nan 0.000 0.439 228 G N 7.097 115.906 108.800 0.015 0.000 2.609 228 G HA2 0.784 4.743 3.960 -0.001 0.000 0.308 228 G HA3 0.784 4.743 3.960 -0.001 0.000 0.308 228 G C -0.982 173.728 174.900 -0.317 0.000 1.369 228 G CA -0.397 44.657 45.100 -0.077 0.000 0.958 228 G HN 0.480 nan 8.290 nan 0.000 0.499 229 I N 2.572 122.981 120.570 -0.268 0.000 2.411 229 I HA 0.383 4.553 4.170 -0.001 0.000 0.284 229 I C 1.008 176.973 176.117 -0.254 0.000 1.012 229 I CA -0.739 60.351 61.300 -0.351 0.000 1.119 229 I CB 1.897 39.810 38.000 -0.145 0.000 1.261 229 I HN 0.559 nan 8.210 nan 0.000 0.448 230 G N 6.513 115.129 108.800 -0.307 0.000 2.621 230 G HA2 0.676 4.636 3.960 -0.001 0.000 0.271 230 G HA3 0.676 4.636 3.960 -0.001 0.000 0.271 230 G C -0.494 174.403 174.900 -0.005 0.000 1.236 230 G CA -0.393 44.725 45.100 0.029 0.000 0.958 230 G HN 0.509 nan 8.290 nan 0.000 0.512 231 I N 0.363 120.932 120.570 -0.002 0.000 2.498 231 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 231 I C 0.017 176.072 176.117 -0.102 0.000 1.032 231 I CA -0.517 60.748 61.300 -0.059 0.000 1.073 231 I CB 2.381 40.320 38.000 -0.101 0.000 1.251 231 I HN 0.602 nan 8.210 nan 0.000 0.426 232 N N 3.179 121.834 118.700 -0.074 0.000 2.459 232 N HA -0.078 4.662 4.740 -0.001 0.000 0.273 232 N C 0.802 176.409 175.510 0.162 0.000 1.655 232 N CA 1.266 54.297 53.050 -0.032 0.000 3.288 232 N CB -0.769 37.660 38.487 -0.096 0.000 1.516 232 N HN 0.919 nan 8.380 nan 0.000 1.133 233 G N 0.413 109.280 108.800 0.113 0.000 3.909 233 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.218 233 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.218 233 G C 1.176 176.141 174.900 0.108 0.000 1.404 233 G CA 2.019 47.187 45.100 0.113 0.000 0.905 233 G HN 1.210 nan 8.290 nan 0.000 0.589 234 V N -0.692 119.296 119.914 0.122 0.000 2.469 234 V HA -0.045 4.074 4.120 -0.001 0.000 0.251 234 V C 2.087 178.224 176.094 0.071 0.000 1.064 234 V CA 3.091 65.445 62.300 0.090 0.000 1.066 234 V CB -0.691 31.169 31.823 0.062 0.000 0.667 234 V HN 0.397 nan 8.190 nan 0.000 0.461 235 D N 1.269 121.714 120.400 0.076 0.000 2.312 235 D HA 0.127 4.766 4.640 -0.001 0.000 0.211 235 D C 1.990 178.263 176.300 -0.044 0.000 0.964 235 D CA 1.506 55.522 54.000 0.027 0.000 0.877 235 D CB -0.077 40.741 40.800 0.030 0.000 0.924 235 D HN 0.647 nan 8.370 nan 0.000 0.515 236 A N 0.029 122.828 122.820 -0.035 0.000 2.238 236 A HA 0.101 4.420 4.320 -0.001 0.000 0.210 236 A C 2.166 179.641 177.584 -0.181 0.000 1.179 236 A CA -0.015 51.940 52.037 -0.137 0.000 0.827 236 A CB -0.031 19.020 19.000 0.086 0.000 0.856 236 A HN 0.071 nan 8.150 nan 0.000 0.488 237 V N 1.220 121.073 119.914 -0.102 0.000 2.332 237 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 237 V C 3.039 179.035 176.094 -0.163 0.000 1.055 237 V CA 2.545 64.780 62.300 -0.110 0.000 1.038 237 V CB -0.973 30.892 31.823 0.069 0.000 0.651 237 V HN 0.818 nan 8.190 nan 0.000 0.450 238 S N 0.037 115.667 115.700 -0.117 0.000 2.382 238 S HA -0.266 4.203 4.470 -0.001 0.000 0.228 238 S C 1.886 176.394 174.600 -0.154 0.000 1.027 238 S CA 1.716 59.855 58.200 -0.100 0.000 0.991 238 S CB -0.370 62.785 63.200 -0.075 0.000 0.823 238 S HN 0.617 nan 8.310 nan 0.000 0.469 239 E N 1.681 121.739 120.200 -0.237 0.000 2.047 239 E HA 0.062 4.412 4.350 -0.001 0.000 0.191 239 E C 1.857 178.325 176.600 -0.221 0.000 0.987 239 E CA 1.153 57.399 56.400 -0.257 0.000 0.799 239 E CB -0.572 28.846 29.700 -0.470 0.000 0.752 239 E HN 0.612 nan 8.360 nan 0.000 0.449 240 L N 0.204 121.217 121.223 -0.351 0.000 2.465 240 L HA -0.015 4.324 4.340 -0.001 0.000 0.224 240 L C 1.822 178.381 176.870 -0.519 0.000 1.145 240 L CA 0.621 55.141 54.840 -0.533 0.000 0.834 240 L CB -0.046 41.445 42.059 -0.945 0.000 0.944 240 L HN 0.082 nan 8.230 nan 0.000 0.451 241 S N -1.273 114.252 115.700 -0.291 0.000 2.503 241 S HA 0.061 4.531 4.470 -0.001 0.000 0.217 241 S C 0.763 175.382 174.600 0.031 0.000 0.999 241 S CA -0.024 58.179 58.200 0.004 0.000 0.914 241 S CB 0.163 63.401 63.200 0.063 0.000 0.782 241 S HN 0.291 nan 8.310 nan 0.000 0.520 242 K N 1.136 121.525 120.400 -0.018 0.000 2.380 242 K HA 0.230 4.549 4.320 -0.001 0.000 0.267 242 K C 1.357 177.977 176.600 0.033 0.000 0.990 242 K CA 0.163 56.453 56.287 0.006 0.000 0.946 242 K CB 0.275 32.771 32.500 -0.007 0.000 0.937 242 K HN 0.147 nan 8.250 nan 0.000 0.491 243 A N 3.048 125.890 122.820 0.037 0.000 1.877 243 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 243 A C 0.500 178.113 177.584 0.049 0.000 1.186 243 A CA 1.341 53.405 52.037 0.045 0.000 0.620 243 A CB -0.183 18.840 19.000 0.038 0.000 0.822 243 A HN 0.751 nan 8.150 nan 0.000 0.443 244 Q N -0.593 119.235 119.800 0.046 0.000 2.230 244 Q HA 0.607 4.946 4.340 -0.001 0.000 0.253 244 Q C -0.300 175.738 176.000 0.063 0.000 0.919 244 Q CA -0.469 55.367 55.803 0.056 0.000 0.908 244 Q CB 1.565 30.336 28.738 0.055 0.000 1.245 244 Q HN 0.452 nan 8.270 nan 0.000 0.437 245 A N 1.807 124.674 122.820 0.078 0.000 2.445 245 A HA 0.396 4.715 4.320 -0.001 0.000 0.242 245 A C 0.372 178.023 177.584 0.111 0.000 1.075 245 A CA 0.162 52.257 52.037 0.097 0.000 0.777 245 A CB 0.185 19.253 19.000 0.113 0.000 1.013 245 A HN 0.795 nan 8.150 nan 0.000 0.493 246 T N -1.515 113.121 114.554 0.136 0.000 2.724 246 T HA 0.593 4.942 4.350 -0.001 0.000 0.274 246 T C 1.253 176.071 174.700 0.197 0.000 0.984 246 T CA 0.089 62.282 62.100 0.154 0.000 1.024 246 T CB 1.006 69.958 68.868 0.140 0.000 1.320 246 T HN 1.019 nan 8.240 nan 0.000 0.555 247 G N -0.444 108.479 108.800 0.206 0.000 2.471 247 G HA2 0.029 3.989 3.960 -0.001 0.000 0.219 247 G HA3 0.029 3.989 3.960 -0.001 0.000 0.219 247 G C 0.208 175.250 174.900 0.236 0.000 1.125 247 G CA -0.072 45.159 45.100 0.219 0.000 0.775 247 G HN 0.638 nan 8.290 nan 0.000 0.548 248 F N 1.410 121.417 119.950 0.095 0.000 2.439 248 F HA 0.418 4.944 4.527 -0.001 0.000 0.356 248 F C 1.154 176.999 175.800 0.075 0.000 1.161 248 F CA -1.425 56.616 58.000 0.068 0.000 1.151 248 F CB 0.654 39.663 39.000 0.015 0.000 1.222 248 F HN 0.106 nan 8.300 nan 0.000 0.558 249 Y N 5.084 125.235 120.300 -0.250 0.000 2.314 249 Y HA 0.401 4.951 4.550 -0.001 0.000 0.294 249 Y C 0.901 176.691 175.900 -0.184 0.000 1.119 249 Y CA 0.838 58.845 58.100 -0.156 0.000 1.179 249 Y CB -0.062 38.305 38.460 -0.154 0.000 1.025 249 Y HN 0.517 nan 8.280 nan 0.000 0.541 250 G N -1.241 107.198 108.800 -0.602 0.000 2.430 250 G HA2 0.411 4.371 3.960 -0.001 0.000 0.300 250 G HA3 0.411 4.371 3.960 -0.001 0.000 0.300 250 G C -1.757 172.875 174.900 -0.446 0.000 1.330 250 G CA -0.260 44.552 45.100 -0.481 0.000 0.813 250 G HN 0.201 nan 8.290 nan 0.000 0.487 251 S N -1.363 114.236 115.700 -0.168 0.000 2.541 251 S HA 0.642 5.111 4.470 -0.001 0.000 0.271 251 S C -1.097 173.488 174.600 -0.024 0.000 1.133 251 S CA -0.647 57.522 58.200 -0.051 0.000 0.876 251 S CB 1.331 64.613 63.200 0.137 0.000 1.105 251 S HN 0.672 nan 8.310 nan 0.000 0.470 252 L N 4.004 125.218 121.223 -0.016 0.000 2.295 252 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 252 L C -0.254 176.632 176.870 0.025 0.000 1.079 252 L CA -0.697 54.142 54.840 -0.002 0.000 0.830 252 L CB 0.770 42.820 42.059 -0.015 0.000 1.200 252 L HN 0.564 nan 8.230 nan 0.000 0.438 253 L N 3.901 125.149 121.223 0.043 0.000 2.361 253 L HA 0.443 4.783 4.340 -0.001 0.000 0.278 253 L C 0.710 177.627 176.870 0.078 0.000 1.113 253 L CA 0.472 55.355 54.840 0.071 0.000 0.849 253 L CB 0.807 42.901 42.059 0.059 0.000 1.155 253 L HN 0.506 nan 8.230 nan 0.000 0.452 254 G N 2.667 111.558 108.800 0.151 0.000 2.714 254 G HA2 0.410 4.369 3.960 -0.001 0.000 0.197 254 G HA3 0.410 4.369 3.960 -0.001 0.000 0.197 254 G C -0.681 174.263 174.900 0.073 0.000 1.449 254 G CA -0.361 44.845 45.100 0.177 0.000 1.065 254 G HN 0.563 nan 8.290 nan 0.000 0.575 255 S N 1.541 117.244 115.700 0.006 0.000 2.235 255 S HA 0.327 4.797 4.470 -0.001 0.000 0.152 255 S C -1.832 172.461 174.600 -0.510 0.000 1.649 255 S CA -0.698 57.387 58.200 -0.193 0.000 1.277 255 S CB 1.964 65.133 63.200 -0.052 0.000 1.299 255 S HN 0.416 nan 8.310 nan 0.000 0.388 256 P HA -0.130 nan 4.420 nan 0.000 0.220 256 P C 1.129 178.013 177.300 -0.695 0.000 1.148 256 P CA 1.140 63.439 63.100 -1.335 0.000 0.803 256 P CB 0.042 30.664 31.700 -1.797 0.000 0.782 257 D N 0.597 120.572 120.400 -0.708 0.000 2.104 257 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 257 D C 1.930 177.975 176.300 -0.425 0.000 0.994 257 D CA 1.138 54.533 54.000 -1.009 0.000 0.830 257 D CB -1.404 38.406 40.800 -1.650 0.000 0.959 257 D HN 0.057 nan 8.370 nan 0.000 0.452 258 V N 1.328 121.096 119.914 -0.244 0.000 2.295 258 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 258 V C 2.604 178.807 176.094 0.181 0.000 1.049 258 V CA 2.019 64.324 62.300 0.008 0.000 1.024 258 V CB -0.935 30.911 31.823 0.039 0.000 0.648 258 V HN 0.367 nan 8.190 nan 0.000 0.447 259 H N -0.111 118.943 119.070 -0.025 0.000 2.319 259 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 259 H C 2.372 177.825 175.328 0.208 0.000 1.092 259 H CA 1.156 57.254 56.048 0.084 0.000 1.302 259 H CB -0.282 29.527 29.762 0.079 0.000 1.373 259 H HN 0.521 nan 8.280 nan 0.000 0.497 260 G N 0.192 109.160 108.800 0.280 0.000 2.434 260 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.214 260 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.214 260 G C 1.543 176.673 174.900 0.384 0.000 1.202 260 G CA 0.778 46.053 45.100 0.292 0.000 0.788 260 G HN 0.371 nan 8.290 nan 0.000 0.539 261 Y N 1.309 121.762 120.300 0.255 0.000 2.114 261 Y HA -0.078 4.472 4.550 -0.001 0.000 0.284 261 Y C 2.884 178.927 175.900 0.240 0.000 1.143 261 Y CA 2.323 60.580 58.100 0.261 0.000 1.135 261 Y CB -0.222 38.392 38.460 0.256 0.000 0.980 261 Y HN 0.199 nan 8.280 nan 0.000 0.499 262 K N -0.144 120.525 120.400 0.448 0.000 2.057 262 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 262 K C 2.358 179.091 176.600 0.220 0.000 1.050 262 K CA 1.562 58.038 56.287 0.316 0.000 0.935 262 K CB -0.321 32.297 32.500 0.195 0.000 0.715 262 K HN 0.451 nan 8.250 nan 0.000 0.439 263 S N -0.420 115.421 115.700 0.235 0.000 2.368 263 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 263 S C 2.111 176.828 174.600 0.196 0.000 1.030 263 S CA 1.609 59.920 58.200 0.186 0.000 0.999 263 S CB -0.410 62.911 63.200 0.202 0.000 0.844 263 S HN 0.210 nan 8.310 nan 0.000 0.459 264 S N 1.782 117.658 115.700 0.293 0.000 2.355 264 S HA -0.115 4.354 4.470 -0.001 0.000 0.222 264 S C 2.011 176.715 174.600 0.174 0.000 1.031 264 S CA 1.352 59.716 58.200 0.274 0.000 0.993 264 S CB -0.508 62.937 63.200 0.407 0.000 0.859 264 S HN 0.807 nan 8.310 nan 0.000 0.453 265 E N 0.737 121.039 120.200 0.170 0.000 2.110 265 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 265 E C 2.008 178.736 176.600 0.214 0.000 0.988 265 E CA 1.015 57.532 56.400 0.195 0.000 0.804 265 E CB -0.172 29.648 29.700 0.200 0.000 0.745 265 E HN 0.471 nan 8.360 nan 0.000 0.458 266 M N 0.142 119.836 119.600 0.157 0.000 2.200 266 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 266 M C 2.438 178.818 176.300 0.133 0.000 1.066 266 M CA 0.750 56.114 55.300 0.106 0.000 1.127 266 M CB -0.144 32.481 32.600 0.042 0.000 1.379 266 M HN 0.232 nan 8.290 nan 0.000 0.420 267 L N -0.260 121.044 121.223 0.135 0.000 2.017 267 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 267 L C 2.360 179.269 176.870 0.066 0.000 1.073 267 L CA 1.918 56.846 54.840 0.147 0.000 0.745 267 L CB -1.011 41.074 42.059 0.043 0.000 0.894 267 L HN 0.269 nan 8.230 nan 0.000 0.432 268 Y N 0.649 120.868 120.300 -0.135 0.000 2.053 268 Y HA -0.360 4.190 4.550 -0.001 0.000 0.277 268 Y C 2.445 178.343 175.900 -0.003 0.000 1.159 268 Y CA 2.326 60.311 58.100 -0.190 0.000 1.125 268 Y CB -0.504 37.806 38.460 -0.251 0.000 0.969 268 Y HN 0.352 nan 8.280 nan 0.000 0.492 269 N N -0.336 118.369 118.700 0.008 0.000 2.137 269 N HA -0.242 4.498 4.740 -0.001 0.000 0.190 269 N C 1.440 176.959 175.510 0.014 0.000 1.017 269 N CA 1.557 54.601 53.050 -0.009 0.000 0.859 269 N CB -0.935 37.625 38.487 0.122 0.000 1.002 269 N HN 0.622 nan 8.380 nan 0.000 0.428 270 W N 1.385 122.595 121.300 -0.150 0.000 2.407 270 W HA 0.040 4.700 4.660 -0.001 0.000 0.305 270 W C 2.043 178.464 176.519 -0.164 0.000 1.196 270 W CA 0.442 57.709 57.345 -0.129 0.000 1.311 270 W CB -0.731 28.666 29.460 -0.105 0.000 1.135 270 W HN -0.206 nan 8.180 nan 0.000 0.514 271 V N 1.052 120.908 119.914 -0.097 0.000 2.453 271 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 271 V C 2.351 178.299 176.094 -0.243 0.000 1.048 271 V CA 2.168 64.319 62.300 -0.249 0.000 1.049 271 V CB -1.259 30.413 31.823 -0.251 0.000 0.672 271 V HN 0.204 nan 8.190 nan 0.000 0.457 272 A N -0.555 122.050 122.820 -0.358 0.000 2.030 272 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 272 A C 1.651 179.117 177.584 -0.197 0.000 1.164 272 A CA 0.895 52.701 52.037 -0.385 0.000 0.697 272 A CB 0.053 18.531 19.000 -0.870 0.000 0.827 272 A HN 0.569 nan 8.150 nan 0.000 0.457 273 K N -0.839 119.484 120.400 -0.129 0.000 2.684 273 K HA 0.132 4.452 4.320 -0.001 0.000 0.189 273 K C -0.481 176.133 176.600 0.022 0.000 1.154 273 K CA 0.267 56.528 56.287 -0.042 0.000 1.109 273 K CB 0.463 32.946 32.500 -0.029 0.000 0.826 273 K HN 0.160 nan 8.250 nan 0.000 0.501 274 D N 1.729 122.164 120.400 0.059 0.000 2.730 274 D HA -0.174 4.465 4.640 -0.001 0.000 0.227 274 D C -0.945 175.453 176.300 0.163 0.000 1.196 274 D CA 0.509 54.612 54.000 0.171 0.000 0.620 274 D CB -0.513 40.346 40.800 0.099 0.000 1.012 274 D HN 0.021 nan 8.370 nan 0.000 0.411 275 V N 2.092 122.091 119.914 0.142 0.000 2.339 275 V HA 0.119 4.238 4.120 -0.001 0.000 0.261 275 V C 0.677 176.711 176.094 -0.099 0.000 1.058 275 V CA -0.608 61.713 62.300 0.034 0.000 0.897 275 V CB 1.271 33.107 31.823 0.022 0.000 1.052 275 V HN 0.179 nan 8.190 nan 0.000 0.480 276 E N 6.429 126.514 120.200 -0.191 0.000 2.406 276 E HA 0.153 4.503 4.350 -0.001 0.000 0.258 276 E C -2.114 174.194 176.600 -0.488 0.000 1.043 276 E CA -1.345 54.753 56.400 -0.503 0.000 0.929 276 E CB 0.927 30.468 29.700 -0.264 0.000 0.969 276 E HN 0.466 nan 8.360 nan 0.000 0.462 277 P HA 0.129 nan 4.420 nan 0.000 0.272 277 P C -2.380 174.717 177.300 -0.339 0.000 1.223 277 P CA -1.050 61.775 63.100 -0.459 0.000 0.784 277 P CB -0.261 31.124 31.700 -0.525 0.000 0.923 278 P HA 0.039 nan 4.420 nan 0.000 0.269 278 P C 0.460 177.684 177.300 -0.128 0.000 1.209 278 P CA -0.030 62.989 63.100 -0.134 0.000 0.776 278 P CB 0.829 32.475 31.700 -0.090 0.000 0.876 279 K N 1.192 121.551 120.400 -0.069 0.000 2.148 279 K HA 0.010 4.329 4.320 -0.001 0.000 0.204 279 K C 0.526 177.178 176.600 0.086 0.000 1.050 279 K CA 1.134 57.403 56.287 -0.030 0.000 0.942 279 K CB -0.195 32.299 32.500 -0.010 0.000 0.724 279 K HN 0.563 nan 8.250 nan 0.000 0.446 280 F N 0.537 120.430 119.950 -0.095 0.000 2.585 280 F HA 0.198 4.724 4.527 -0.001 0.000 0.319 280 F C -1.147 174.612 175.800 -0.069 0.000 1.165 280 F CA -0.556 57.398 58.000 -0.077 0.000 0.949 280 F CB 1.959 40.924 39.000 -0.058 0.000 1.218 280 F HN -0.328 nan 8.300 nan 0.000 0.453 281 T N 4.977 119.209 114.554 -0.536 0.000 2.833 281 T HA 0.209 4.558 4.350 -0.001 0.000 0.297 281 T C -0.960 173.296 174.700 -0.741 0.000 1.015 281 T CA -0.492 61.304 62.100 -0.507 0.000 0.963 281 T CB 1.254 69.963 68.868 -0.264 0.000 0.955 281 T HN 0.611 nan 8.240 nan 0.000 0.449 282 E N 2.829 122.602 120.200 -0.713 0.000 2.133 282 E HA 0.487 4.836 4.350 -0.001 0.000 0.274 282 E C -0.954 175.505 176.600 -0.235 0.000 0.930 282 E CA -0.640 55.444 56.400 -0.527 0.000 0.770 282 E CB 0.972 30.421 29.700 -0.419 0.000 1.104 282 E HN 0.308 nan 8.360 nan 0.000 0.403 283 V N 4.419 124.245 119.914 -0.146 0.000 2.350 283 V HA 0.125 4.245 4.120 -0.001 0.000 0.276 283 V C 1.074 177.190 176.094 0.037 0.000 1.028 283 V CA -0.194 62.093 62.300 -0.023 0.000 0.860 283 V CB 1.105 32.968 31.823 0.066 0.000 0.990 283 V HN 0.917 nan 8.190 nan 0.000 0.453 284 T N -0.606 113.960 114.554 0.019 0.000 3.040 284 T HA 0.098 4.447 4.350 -0.001 0.000 0.250 284 T C 0.344 175.063 174.700 0.031 0.000 1.058 284 T CA -0.438 61.676 62.100 0.023 0.000 0.988 284 T CB -0.153 68.719 68.868 0.007 0.000 0.993 284 T HN 0.566 nan 8.240 nan 0.000 0.519 285 D N 2.016 122.438 120.400 0.037 0.000 2.506 285 D HA 0.347 4.986 4.640 -0.001 0.000 0.234 285 D C -0.199 176.124 176.300 0.038 0.000 1.143 285 D CA 0.220 54.238 54.000 0.029 0.000 0.871 285 D CB 1.406 42.218 40.800 0.021 0.000 1.190 285 D HN 0.234 nan 8.370 nan 0.000 0.459 286 V N 1.668 121.596 119.914 0.025 0.000 3.036 286 V HA 0.464 4.583 4.120 -0.001 0.000 0.288 286 V C -1.783 174.321 176.094 0.016 0.000 1.407 286 V CA -0.667 61.647 62.300 0.025 0.000 0.983 286 V CB 2.285 34.121 31.823 0.022 0.000 1.128 286 V HN 0.372 nan 8.190 nan 0.000 0.439 287 V N 6.930 126.854 119.914 0.017 0.000 2.777 287 V HA 0.624 4.744 4.120 -0.001 0.000 0.306 287 V C -0.964 175.137 176.094 0.012 0.000 1.112 287 V CA -0.650 61.658 62.300 0.013 0.000 0.917 287 V CB 1.922 33.752 31.823 0.012 0.000 1.018 287 V HN 1.189 nan 8.190 nan 0.000 0.426 288 L N 8.166 129.392 121.223 0.006 0.000 2.418 288 L HA 0.546 4.885 4.340 -0.001 0.000 0.274 288 L C -0.117 176.749 176.870 -0.007 0.000 1.135 288 L CA 0.524 55.360 54.840 -0.007 0.000 0.870 288 L CB 0.594 42.651 42.059 -0.004 0.000 1.154 288 L HN 0.667 nan 8.230 nan 0.000 0.462 289 I N 2.659 123.224 120.570 -0.008 0.000 2.412 289 I HA 0.798 4.968 4.170 -0.001 0.000 0.296 289 I C 0.036 176.120 176.117 -0.054 0.000 0.987 289 I CA -0.161 61.152 61.300 0.021 0.000 1.180 289 I CB 1.847 39.907 38.000 0.100 0.000 1.340 289 I HN 0.703 nan 8.210 nan 0.000 0.455 290 T N 1.595 116.124 114.554 -0.042 0.000 2.693 290 T HA 0.482 4.831 4.350 -0.001 0.000 0.278 290 T C 0.885 175.602 174.700 0.028 0.000 0.994 290 T CA -0.878 61.118 62.100 -0.173 0.000 1.033 290 T CB 1.559 70.223 68.868 -0.340 0.000 1.342 290 T HN 0.686 nan 8.240 nan 0.000 0.538 291 R N 0.189 120.672 120.500 -0.029 0.000 2.159 291 R HA -0.064 4.275 4.340 -0.001 0.000 0.237 291 R C 1.298 177.763 176.300 0.275 0.000 1.131 291 R CA 1.796 57.972 56.100 0.126 0.000 0.982 291 R CB -0.259 30.077 30.300 0.060 0.000 0.868 291 R HN 0.610 nan 8.270 nan 0.000 0.453 292 D N -0.388 120.099 120.400 0.146 0.000 2.240 292 D HA -0.075 4.564 4.640 -0.001 0.000 0.206 292 D C 1.120 177.458 176.300 0.062 0.000 0.963 292 D CA 0.949 55.005 54.000 0.093 0.000 0.863 292 D CB -0.010 40.822 40.800 0.053 0.000 0.973 292 D HN 0.331 nan 8.370 nan 0.000 0.501 293 N N 0.406 119.159 118.700 0.089 0.000 2.159 293 N HA -0.061 4.678 4.740 -0.001 0.000 0.217 293 N C 1.524 177.048 175.510 0.024 0.000 1.223 293 N CA -0.217 52.848 53.050 0.025 0.000 0.896 293 N CB -0.637 37.863 38.487 0.022 0.000 1.064 293 N HN 0.176 nan 8.380 nan 0.000 0.518 294 F N 1.655 121.592 119.950 -0.021 0.000 2.126 294 F HA 0.147 4.674 4.527 -0.001 0.000 0.299 294 F C 1.931 177.727 175.800 -0.006 0.000 1.096 294 F CA 0.941 58.934 58.000 -0.012 0.000 1.255 294 F CB -0.491 38.506 39.000 -0.005 0.000 0.997 294 F HN -0.131 nan 8.300 nan 0.000 0.479 295 K N 0.735 120.652 120.400 -0.804 0.000 2.026 295 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 295 K C 2.021 178.473 176.600 -0.246 0.000 1.048 295 K CA 2.141 58.065 56.287 -0.606 0.000 0.929 295 K CB -0.313 31.799 32.500 -0.647 0.000 0.713 295 K HN 0.527 nan 8.250 nan 0.000 0.439 296 E N 0.649 120.739 120.200 -0.183 0.000 2.023 296 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 296 E C 1.969 178.534 176.600 -0.058 0.000 1.003 296 E CA 1.036 57.378 56.400 -0.097 0.000 0.809 296 E CB -0.139 29.521 29.700 -0.067 0.000 0.755 296 E HN 0.199 nan 8.360 nan 0.000 0.449 297 E N 0.978 121.155 120.200 -0.038 0.000 2.118 297 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 297 E C 2.284 178.883 176.600 -0.001 0.000 0.992 297 E CA 0.764 57.160 56.400 -0.007 0.000 0.804 297 E CB -0.265 29.447 29.700 0.020 0.000 0.741 297 E HN 0.330 nan 8.360 nan 0.000 0.458 298 L N 0.517 121.743 121.223 0.004 0.000 1.994 298 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 298 L C 2.345 179.213 176.870 -0.003 0.000 1.071 298 L CA 1.279 56.127 54.840 0.014 0.000 0.745 298 L CB -0.260 41.824 42.059 0.042 0.000 0.892 298 L HN 0.030 nan 8.230 nan 0.000 0.431 299 E N -0.093 120.094 120.200 -0.022 0.000 2.150 299 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 299 E C 2.026 178.617 176.600 -0.015 0.000 0.985 299 E CA 0.872 57.260 56.400 -0.020 0.000 0.814 299 E CB -0.042 29.636 29.700 -0.037 0.000 0.752 299 E HN 0.258 nan 8.360 nan 0.000 0.466 300 K N 0.597 120.985 120.400 -0.020 0.000 2.155 300 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 300 K C 1.780 178.370 176.600 -0.017 0.000 1.052 300 K CA 1.042 57.318 56.287 -0.018 0.000 0.948 300 K CB 0.133 32.621 32.500 -0.020 0.000 0.728 300 K HN -0.114 nan 8.250 nan 0.000 0.448 301 K N -0.426 119.962 120.400 -0.019 0.000 2.404 301 K HA 0.018 4.338 4.320 -0.001 0.000 0.194 301 K C 0.099 176.684 176.600 -0.024 0.000 1.023 301 K CA 0.704 56.971 56.287 -0.034 0.000 1.094 301 K CB 0.434 32.905 32.500 -0.048 0.000 0.841 301 K HN 0.459 nan 8.250 nan 0.000 0.523 302 G N 1.690 110.493 108.800 0.006 0.000 2.182 302 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.248 302 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.248 302 G C 0.082 175.037 174.900 0.090 0.000 1.042 302 G CA 0.026 45.155 45.100 0.049 0.000 0.775 302 G HN 0.291 nan 8.290 nan 0.000 0.501 303 L N 0.735 121.988 121.223 0.050 0.000 3.094 303 L HA 0.461 4.800 4.340 -0.001 0.000 0.254 303 L C 1.663 178.564 176.870 0.051 0.000 1.298 303 L CA -0.440 54.439 54.840 0.066 0.000 1.050 303 L CB 0.151 42.222 42.059 0.020 0.000 1.420 303 L HN 0.325 nan 8.230 nan 0.000 0.548 304 G N 0.279 109.103 108.800 0.041 0.000 2.614 304 G HA2 0.300 4.259 3.960 -0.001 0.000 0.229 304 G HA3 0.300 4.259 3.960 -0.001 0.000 0.229 304 G C 0.502 175.417 174.900 0.025 0.000 1.232 304 G CA 0.646 45.757 45.100 0.020 0.000 0.857 304 G HN 0.604 nan 8.290 nan 0.000 0.560 305 G N -1.289 107.517 108.800 0.010 0.000 3.055 305 G HA2 0.668 4.628 3.960 -0.001 0.000 0.685 305 G HA3 0.668 4.628 3.960 -0.001 0.000 0.685 305 G C -0.546 174.376 174.900 0.037 0.000 1.212 305 G CA 0.426 45.538 45.100 0.021 0.000 0.822 305 G HN 2.368 nan 8.290 nan 0.000 0.610 306 K N 0.000 120.418 120.400 0.029 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.333 56.287 0.077 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