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 1abe_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 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 53.089 53.050 0.066 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 2.775 124.078 121.223 0.134 0.000 2.578 3 L HA 0.379 4.719 4.340 -0.001 0.000 0.279 3 L C 0.070 177.037 176.870 0.162 0.000 1.227 3 L CA 0.521 55.448 54.840 0.146 0.000 0.900 3 L CB -0.398 41.796 42.059 0.226 0.000 1.144 3 L HN 0.630 nan 8.230 nan 0.000 0.496 4 K N 6.306 126.768 120.400 0.103 0.000 2.292 4 K HA 0.642 4.961 4.320 -0.001 0.000 0.257 4 K C -1.254 175.398 176.600 0.085 0.000 0.940 4 K CA -0.556 55.795 56.287 0.108 0.000 0.811 4 K CB 1.529 34.065 32.500 0.061 0.000 1.120 4 K HN 0.543 nan 8.250 nan 0.000 0.428 5 L N 1.294 122.592 121.223 0.124 0.000 2.370 5 L HA 0.559 4.899 4.340 -0.001 0.000 0.266 5 L C 0.337 177.308 176.870 0.169 0.000 1.002 5 L CA -1.060 53.825 54.840 0.075 0.000 0.818 5 L CB 2.199 44.194 42.059 -0.107 0.000 1.325 5 L HN 0.717 nan 8.230 nan 0.000 0.418 6 G N 0.454 109.384 108.800 0.216 0.000 2.437 6 G HA2 0.579 4.538 3.960 -0.001 0.000 0.319 6 G HA3 0.579 4.538 3.960 -0.001 0.000 0.319 6 G C -1.689 173.421 174.900 0.351 0.000 1.158 6 G CA -0.139 45.108 45.100 0.245 0.000 0.899 6 G HN 0.348 nan 8.290 nan 0.000 0.502 7 F N 1.239 121.347 119.950 0.263 0.000 2.716 7 F HA 0.480 5.007 4.527 -0.001 0.000 0.354 7 F C -1.167 174.925 175.800 0.486 0.000 1.168 7 F CA -0.926 57.311 58.000 0.394 0.000 1.045 7 F CB 1.485 40.761 39.000 0.461 0.000 1.311 7 F HN 0.158 nan 8.300 nan 0.000 0.477 8 L N 6.390 127.842 121.223 0.381 0.000 2.282 8 L HA 0.693 5.032 4.340 -0.001 0.000 0.288 8 L C -0.547 176.457 176.870 0.222 0.000 1.033 8 L CA -0.873 54.153 54.840 0.310 0.000 0.807 8 L CB 1.574 43.700 42.059 0.112 0.000 1.209 8 L HN 0.385 nan 8.230 nan 0.000 0.423 9 V N 1.042 121.031 119.914 0.124 0.000 2.735 9 V HA 0.536 4.655 4.120 -0.001 0.000 0.310 9 V C 0.768 176.638 176.094 -0.374 0.000 1.061 9 V CA -0.816 61.318 62.300 -0.277 0.000 0.913 9 V CB 1.679 33.168 31.823 -0.558 0.000 1.005 9 V HN 0.803 nan 8.190 nan 0.000 0.428 10 K N 2.346 122.432 120.400 -0.523 0.000 2.148 10 K HA 0.049 4.368 4.320 -0.001 0.000 0.204 10 K C 0.593 177.028 176.600 -0.275 0.000 1.050 10 K CA 1.237 57.341 56.287 -0.305 0.000 0.942 10 K CB 0.085 32.461 32.500 -0.206 0.000 0.724 10 K HN 0.768 nan 8.250 nan 0.000 0.446 11 Q N 1.169 120.697 119.800 -0.452 0.000 2.798 11 Q HA 0.191 4.531 4.340 -0.001 0.000 0.250 11 Q C -2.197 173.779 176.000 -0.039 0.000 1.006 11 Q CA -1.826 53.905 55.803 -0.119 0.000 0.759 11 Q CB 1.903 30.714 28.738 0.122 0.000 1.201 11 Q HN 0.117 nan 8.270 nan 0.000 0.486 12 P HA -0.205 nan 4.420 nan 0.000 0.228 12 P C 0.774 178.094 177.300 0.033 0.000 1.151 12 P CA 1.099 64.121 63.100 -0.130 0.000 0.770 12 P CB 0.423 32.097 31.700 -0.044 0.000 0.786 13 E N 0.571 120.814 120.200 0.072 0.000 2.427 13 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 13 E C 0.181 176.842 176.600 0.101 0.000 1.028 13 E CA 0.452 56.901 56.400 0.082 0.000 0.864 13 E CB -0.427 29.311 29.700 0.063 0.000 0.813 13 E HN 0.352 nan 8.360 nan 0.000 0.514 14 E N 1.612 121.908 120.200 0.161 0.000 2.227 14 E HA 0.136 4.486 4.350 -0.001 0.000 0.282 14 E C -1.982 174.702 176.600 0.140 0.000 1.015 14 E CA -2.192 54.308 56.400 0.166 0.000 0.823 14 E CB 1.546 31.396 29.700 0.251 0.000 1.081 14 E HN -0.083 nan 8.360 nan 0.000 0.396 15 P HA -0.235 nan 4.420 nan 0.000 0.216 15 P C 0.982 178.310 177.300 0.046 0.000 1.150 15 P CA 1.016 64.160 63.100 0.073 0.000 0.843 15 P CB 0.077 31.815 31.700 0.063 0.000 0.787 16 W N -0.126 121.084 121.300 -0.151 0.000 2.301 16 W HA -0.271 4.389 4.660 -0.001 0.000 0.325 16 W C 1.483 177.776 176.519 -0.377 0.000 1.250 16 W CA 1.605 58.763 57.345 -0.312 0.000 1.261 16 W CB -1.141 28.024 29.460 -0.492 0.000 1.157 16 W HN -0.051 nan 8.180 nan 0.000 0.473 17 F N 0.913 120.877 119.950 0.023 0.000 2.206 17 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 17 F C 2.739 178.321 175.800 -0.363 0.000 1.090 17 F CA 1.770 59.638 58.000 -0.219 0.000 1.323 17 F CB -1.220 37.650 39.000 -0.217 0.000 1.028 17 F HN -0.033 nan 8.300 nan 0.000 0.492 18 Q N -0.384 119.388 119.800 -0.046 0.000 2.135 18 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 18 Q C 2.094 178.145 176.000 0.085 0.000 0.981 18 Q CA 2.160 58.007 55.803 0.073 0.000 0.856 18 Q CB -0.546 28.264 28.738 0.119 0.000 0.902 18 Q HN 0.342 nan 8.270 nan 0.000 0.425 19 T N 0.772 115.306 114.554 -0.033 0.000 2.777 19 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 19 T C 1.459 176.153 174.700 -0.010 0.000 1.040 19 T CA 1.151 63.242 62.100 -0.015 0.000 1.141 19 T CB -0.128 68.642 68.868 -0.163 0.000 0.868 19 T HN 0.319 nan 8.240 nan 0.000 0.444 20 E N -0.138 119.933 120.200 -0.214 0.000 2.077 20 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 20 E C 2.052 178.516 176.600 -0.226 0.000 0.989 20 E CA 0.945 57.215 56.400 -0.216 0.000 0.800 20 E CB -0.099 29.494 29.700 -0.178 0.000 0.746 20 E HN 0.499 nan 8.360 nan 0.000 0.452 21 W N 1.615 122.715 121.300 -0.333 0.000 2.335 21 W HA -0.154 4.505 4.660 -0.001 0.000 0.311 21 W C 2.378 178.785 176.519 -0.187 0.000 1.213 21 W CA 0.938 58.088 57.345 -0.324 0.000 1.274 21 W CB -0.775 28.612 29.460 -0.121 0.000 1.148 21 W HN 0.029 nan 8.180 nan 0.000 0.498 22 K N -0.891 119.599 120.400 0.150 0.000 2.063 22 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 22 K C 2.052 178.583 176.600 -0.114 0.000 1.048 22 K CA 1.786 58.076 56.287 0.005 0.000 0.928 22 K CB -0.691 31.828 32.500 0.032 0.000 0.713 22 K HN -0.021 nan 8.250 nan 0.000 0.442 23 F N 0.295 120.231 119.950 -0.022 0.000 2.456 23 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 23 F C 2.221 178.042 175.800 0.035 0.000 1.104 23 F CA 0.738 58.770 58.000 0.053 0.000 1.435 23 F CB -0.210 38.836 39.000 0.077 0.000 1.078 23 F HN 0.119 nan 8.300 nan 0.000 0.546 24 A N -0.095 122.769 122.820 0.073 0.000 1.898 24 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 24 A C 2.001 179.576 177.584 -0.016 0.000 1.181 24 A CA 1.955 54.021 52.037 0.050 0.000 0.620 24 A CB -0.730 18.220 19.000 -0.084 0.000 0.819 24 A HN 0.204 nan 8.150 nan 0.000 0.442 25 D N -0.100 120.253 120.400 -0.078 0.000 2.123 25 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 25 D C 1.946 178.119 176.300 -0.211 0.000 0.992 25 D CA 1.335 55.245 54.000 -0.150 0.000 0.833 25 D CB -0.227 40.483 40.800 -0.149 0.000 0.954 25 D HN 0.488 nan 8.370 nan 0.000 0.455 26 K N 0.494 120.787 120.400 -0.178 0.000 2.057 26 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 26 K C 2.128 178.630 176.600 -0.165 0.000 1.049 26 K CA 1.124 57.331 56.287 -0.133 0.000 0.931 26 K CB -0.088 32.378 32.500 -0.057 0.000 0.714 26 K HN 0.029 nan 8.250 nan 0.000 0.440 27 A N 1.297 123.905 122.820 -0.353 0.000 1.902 27 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 27 A C 2.429 179.558 177.584 -0.758 0.000 1.181 27 A CA 1.920 53.536 52.037 -0.703 0.000 0.623 27 A CB -1.140 17.402 19.000 -0.763 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 G N -0.250 107.940 108.800 -1.016 0.000 2.418 28 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 28 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 28 G C 1.676 176.058 174.900 -0.863 0.000 1.158 28 G CA 1.134 45.182 45.100 -1.752 0.000 0.771 28 G HN 0.583 nan 8.290 nan 0.000 0.545 29 K N 0.272 120.372 120.400 -0.500 0.000 2.026 29 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 29 K C 2.174 178.623 176.600 -0.250 0.000 1.048 29 K CA 1.434 57.544 56.287 -0.295 0.000 0.929 29 K CB -0.111 32.273 32.500 -0.194 0.000 0.713 29 K HN 0.115 nan 8.250 nan 0.000 0.439 30 D N 0.628 120.887 120.400 -0.235 0.000 2.117 30 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 30 D C 1.720 177.910 176.300 -0.183 0.000 0.982 30 D CA 1.094 55.011 54.000 -0.138 0.000 0.828 30 D CB 0.054 40.849 40.800 -0.009 0.000 0.967 30 D HN 0.119 nan 8.370 nan 0.000 0.464 31 L N -1.023 120.001 121.223 -0.332 0.000 2.554 31 L HA 0.261 4.600 4.340 -0.001 0.000 0.225 31 L C 0.850 177.514 176.870 -0.342 0.000 1.104 31 L CA 0.240 54.844 54.840 -0.392 0.000 0.866 31 L CB 0.242 41.964 42.059 -0.562 0.000 1.047 31 L HN 0.082 nan 8.230 nan 0.000 0.468 32 G N 1.343 109.952 108.800 -0.318 0.000 2.452 32 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.275 32 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.275 32 G C -0.381 174.534 174.900 0.025 0.000 1.131 32 G CA 0.062 45.077 45.100 -0.142 0.000 1.031 32 G HN 0.289 nan 8.290 nan 0.000 0.511 33 F N -2.033 117.876 119.950 -0.069 0.000 2.668 33 F HA 0.862 5.389 4.527 -0.001 0.000 0.309 33 F C -0.596 175.195 175.800 -0.014 0.000 1.117 33 F CA -1.990 56.015 58.000 0.009 0.000 0.951 33 F CB 1.333 40.387 39.000 0.089 0.000 1.323 33 F HN 0.171 nan 8.300 nan 0.000 0.451 34 E N 1.345 121.711 120.200 0.277 0.000 2.191 34 E HA 0.626 4.976 4.350 -0.001 0.000 0.278 34 E C -1.587 175.177 176.600 0.273 0.000 0.972 34 E CA -0.998 55.489 56.400 0.145 0.000 0.804 34 E CB 2.046 31.801 29.700 0.092 0.000 1.110 34 E HN 0.628 nan 8.360 nan 0.000 0.394 35 V N 5.988 125.997 119.914 0.158 0.000 2.370 35 V HA 0.299 4.418 4.120 -0.001 0.000 0.283 35 V C 0.053 176.183 176.094 0.060 0.000 1.023 35 V CA -0.566 61.852 62.300 0.196 0.000 0.857 35 V CB 1.148 33.079 31.823 0.181 0.000 0.985 35 V HN 0.630 nan 8.190 nan 0.000 0.443 36 I N 5.440 126.056 120.570 0.075 0.000 2.301 36 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 36 I C 0.395 176.501 176.117 -0.017 0.000 1.046 36 I CA -0.231 61.069 61.300 -0.000 0.000 1.282 36 I CB 0.632 38.644 38.000 0.019 0.000 1.409 36 I HN 0.502 nan 8.210 nan 0.000 0.484 37 K N 7.868 128.143 120.400 -0.208 0.000 2.267 37 K HA 0.596 4.916 4.320 -0.001 0.000 0.282 37 K C -0.758 175.733 176.600 -0.183 0.000 1.078 37 K CA -0.197 55.815 56.287 -0.458 0.000 0.903 37 K CB 1.130 32.856 32.500 -1.291 0.000 1.111 37 K HN 0.501 nan 8.250 nan 0.000 0.475 38 I N 1.974 122.668 120.570 0.208 0.000 2.582 38 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 38 I C -0.352 176.009 176.117 0.407 0.000 1.066 38 I CA -1.001 60.435 61.300 0.227 0.000 1.053 38 I CB 2.117 40.173 38.000 0.095 0.000 1.241 38 I HN 0.554 nan 8.210 nan 0.000 0.421 39 A N 5.374 128.383 122.820 0.315 0.000 2.366 39 A HA 0.594 4.914 4.320 -0.001 0.000 0.272 39 A C -0.017 177.622 177.584 0.092 0.000 1.135 39 A CA -0.344 51.822 52.037 0.215 0.000 0.804 39 A CB 0.476 19.586 19.000 0.183 0.000 1.064 39 A HN 0.688 nan 8.150 nan 0.000 0.499 40 V N 1.328 121.261 119.914 0.030 0.000 2.361 40 V HA 0.360 4.479 4.120 -0.001 0.000 0.252 40 V C -2.163 173.916 176.094 -0.025 0.000 0.986 40 V CA -1.137 61.163 62.300 0.000 0.000 1.033 40 V CB 0.772 32.592 31.823 -0.005 0.000 1.282 40 V HN 0.664 nan 8.190 nan 0.000 0.514 41 P HA 0.042 nan 4.420 nan 0.000 0.226 41 P C -0.005 177.286 177.300 -0.015 0.000 1.153 41 P CA 1.209 64.297 63.100 -0.021 0.000 0.777 41 P CB 0.226 31.923 31.700 -0.005 0.000 0.794 42 D N -3.466 116.927 120.400 -0.013 0.000 2.610 42 D HA 0.335 4.974 4.640 -0.001 0.000 0.271 42 D C 1.315 177.605 176.300 -0.018 0.000 1.174 42 D CA -0.850 53.143 54.000 -0.012 0.000 0.949 42 D CB -0.111 40.685 40.800 -0.007 0.000 1.430 42 D HN -0.184 nan 8.370 nan 0.000 0.467 43 G N -0.604 108.185 108.800 -0.020 0.000 2.422 43 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 43 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 43 G C 1.039 175.925 174.900 -0.023 0.000 1.146 43 G CA 0.900 45.984 45.100 -0.027 0.000 0.769 43 G HN 0.646 nan 8.290 nan 0.000 0.547 44 E N 0.469 120.659 120.200 -0.016 0.000 2.077 44 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 44 E C 2.379 178.970 176.600 -0.014 0.000 0.989 44 E CA 1.002 57.394 56.400 -0.013 0.000 0.800 44 E CB -0.092 29.603 29.700 -0.008 0.000 0.746 44 E HN 0.376 nan 8.360 nan 0.000 0.452 45 K N -0.325 120.067 120.400 -0.013 0.000 2.148 45 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 45 K C 2.183 178.768 176.600 -0.025 0.000 1.050 45 K CA 1.571 57.850 56.287 -0.013 0.000 0.942 45 K CB -0.042 32.455 32.500 -0.005 0.000 0.724 45 K HN 0.093 nan 8.250 nan 0.000 0.446 46 T N 1.874 116.411 114.554 -0.029 0.000 2.652 46 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 46 T C 1.819 176.486 174.700 -0.056 0.000 1.039 46 T CA 1.150 63.224 62.100 -0.044 0.000 1.153 46 T CB -0.188 68.656 68.868 -0.039 0.000 0.863 46 T HN 0.106 nan 8.240 nan 0.000 0.428 47 L N 0.991 122.194 121.223 -0.034 0.000 2.056 47 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 47 L C 2.563 179.426 176.870 -0.011 0.000 1.078 47 L CA 0.931 55.761 54.840 -0.017 0.000 0.749 47 L CB -0.646 41.408 42.059 -0.009 0.000 0.901 47 L HN 0.194 nan 8.230 nan 0.000 0.433 48 N N 0.575 119.265 118.700 -0.016 0.000 2.166 48 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 48 N C 1.842 177.328 175.510 -0.041 0.000 1.019 48 N CA 1.505 54.545 53.050 -0.015 0.000 0.856 48 N CB -0.302 38.176 38.487 -0.014 0.000 0.993 48 N HN 0.310 nan 8.380 nan 0.000 0.426 49 A N 0.779 123.560 122.820 -0.066 0.000 1.969 49 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 49 A C 2.270 179.751 177.584 -0.171 0.000 1.169 49 A CA 0.689 52.664 52.037 -0.104 0.000 0.635 49 A CB -0.514 18.423 19.000 -0.104 0.000 0.810 49 A HN 0.208 nan 8.150 nan 0.000 0.445 50 I N -0.149 120.316 120.570 -0.175 0.000 2.315 50 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 50 I C 1.750 177.795 176.117 -0.120 0.000 1.117 50 I CA 1.247 62.431 61.300 -0.193 0.000 1.404 50 I CB -0.357 37.601 38.000 -0.070 0.000 1.071 50 I HN 0.201 nan 8.210 nan 0.000 0.419 51 D N 0.532 120.912 120.400 -0.034 0.000 2.117 51 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 51 D C 2.401 178.589 176.300 -0.187 0.000 0.987 51 D CA 1.296 55.247 54.000 -0.083 0.000 0.829 51 D CB -0.161 40.656 40.800 0.029 0.000 0.961 51 D HN 0.169 nan 8.370 nan 0.000 0.460 52 S N 0.352 115.973 115.700 -0.131 0.000 2.368 52 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 52 S C 2.195 176.708 174.600 -0.145 0.000 1.030 52 S CA 0.482 58.612 58.200 -0.118 0.000 0.999 52 S CB -0.195 62.954 63.200 -0.084 0.000 0.844 52 S HN 0.255 nan 8.310 nan 0.000 0.459 53 L N 1.009 122.130 121.223 -0.170 0.000 2.046 53 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 53 L C 2.801 179.556 176.870 -0.193 0.000 1.077 53 L CA 1.254 56.004 54.840 -0.149 0.000 0.747 53 L CB -0.745 41.226 42.059 -0.147 0.000 0.896 53 L HN 0.333 nan 8.230 nan 0.000 0.432 54 A N 0.082 122.683 122.820 -0.366 0.000 1.877 54 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 54 A C 2.525 179.927 177.584 -0.303 0.000 1.186 54 A CA 1.771 53.491 52.037 -0.529 0.000 0.620 54 A CB -0.747 17.392 19.000 -1.437 0.000 0.822 54 A HN 0.408 nan 8.150 nan 0.000 0.443 55 A N -0.640 122.034 122.820 -0.243 0.000 1.972 55 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 55 A C 2.251 179.777 177.584 -0.096 0.000 1.169 55 A CA 1.993 53.947 52.037 -0.138 0.000 0.635 55 A CB -0.614 18.322 19.000 -0.106 0.000 0.810 55 A HN 0.462 nan 8.150 nan 0.000 0.446 56 S N -1.788 113.857 115.700 -0.093 0.000 2.558 56 S HA 0.356 4.826 4.470 -0.001 0.000 0.217 56 S C 1.341 175.913 174.600 -0.046 0.000 0.975 56 S CA 0.746 58.911 58.200 -0.058 0.000 0.912 56 S CB 0.135 63.307 63.200 -0.047 0.000 0.776 56 S HN 1.659 nan 8.310 nan 0.000 0.526 57 G N 1.493 110.256 108.800 -0.062 0.000 2.132 57 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.228 57 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.228 57 G C 0.128 175.012 174.900 -0.025 0.000 1.000 57 G CA -0.139 44.935 45.100 -0.043 0.000 0.693 57 G HN 0.822 nan 8.290 nan 0.000 0.515 58 A N -0.312 122.493 122.820 -0.026 0.000 2.445 58 A HA 0.633 4.952 4.320 -0.001 0.000 0.242 58 A C 1.324 178.913 177.584 0.008 0.000 1.075 58 A CA 0.589 52.632 52.037 0.009 0.000 0.777 58 A CB 0.425 19.444 19.000 0.032 0.000 1.013 58 A HN 0.202 nan 8.150 nan 0.000 0.493 59 K N 0.897 121.294 120.400 -0.006 0.000 2.374 59 K HA 0.267 4.587 4.320 -0.001 0.000 0.196 59 K C 0.693 177.248 176.600 -0.075 0.000 1.023 59 K CA 0.943 57.202 56.287 -0.047 0.000 1.103 59 K CB 0.230 32.677 32.500 -0.088 0.000 0.848 59 K HN 1.023 nan 8.250 nan 0.000 0.528 60 G N 0.912 109.710 108.800 -0.005 0.000 2.322 60 G HA2 0.438 4.398 3.960 -0.001 0.000 0.295 60 G HA3 0.438 4.398 3.960 -0.001 0.000 0.295 60 G C -1.820 173.141 174.900 0.103 0.000 1.369 60 G CA -0.996 44.054 45.100 -0.082 0.000 0.821 60 G HN 0.041 nan 8.290 nan 0.000 0.536 61 F N -2.015 117.906 119.950 -0.047 0.000 2.693 61 F HA 0.786 5.312 4.527 -0.001 0.000 0.309 61 F C -0.964 174.802 175.800 -0.057 0.000 1.129 61 F CA -1.505 56.479 58.000 -0.026 0.000 0.948 61 F CB 1.237 40.242 39.000 0.008 0.000 1.315 61 F HN 0.468 nan 8.300 nan 0.000 0.447 62 V N 3.007 122.936 119.914 0.026 0.000 2.472 62 V HA 0.642 4.762 4.120 -0.001 0.000 0.290 62 V C -0.413 175.602 176.094 -0.131 0.000 1.037 62 V CA -0.661 61.492 62.300 -0.246 0.000 0.908 62 V CB 1.583 33.000 31.823 -0.677 0.000 0.985 62 V HN 0.846 nan 8.190 nan 0.000 0.454 63 I N 3.957 124.515 120.570 -0.020 0.000 2.722 63 I HA 0.535 4.704 4.170 -0.001 0.000 0.295 63 I C -1.137 175.070 176.117 0.150 0.000 1.161 63 I CA -0.357 61.031 61.300 0.147 0.000 1.032 63 I CB 1.814 40.079 38.000 0.443 0.000 1.244 63 I HN 0.752 nan 8.210 nan 0.000 0.421 64 C N 6.522 125.907 119.300 0.142 0.000 2.250 64 C HA 0.504 4.963 4.460 -0.001 0.000 0.319 64 C C 0.540 175.597 174.990 0.112 0.000 1.124 64 C CA -0.195 58.934 59.018 0.184 0.000 1.527 64 C CB -0.321 27.560 27.740 0.234 0.000 2.001 64 C HN 0.862 nan 8.230 nan 0.000 0.435 65 T N 7.005 121.677 114.554 0.196 0.000 2.926 65 T HA 0.204 4.554 4.350 -0.001 0.000 0.307 65 T C -0.846 173.880 174.700 0.044 0.000 1.059 65 T CA -0.717 61.444 62.100 0.102 0.000 1.122 65 T CB 1.070 69.990 68.868 0.086 0.000 0.972 65 T HN 0.705 nan 8.240 nan 0.000 0.545 66 P HA 0.112 nan 4.420 nan 0.000 0.229 66 P C -0.094 177.209 177.300 0.006 0.000 1.160 66 P CA 0.809 63.905 63.100 -0.007 0.000 0.777 66 P CB 0.269 31.956 31.700 -0.021 0.000 0.814 67 D N -1.131 119.268 120.400 -0.003 0.000 2.616 67 D HA 0.209 4.848 4.640 -0.001 0.000 0.238 67 D C -2.284 174.003 176.300 -0.022 0.000 1.354 67 D CA -2.183 51.813 54.000 -0.007 0.000 0.970 67 D CB 1.490 42.276 40.800 -0.023 0.000 1.369 67 D HN -0.279 nan 8.370 nan 0.000 0.585 68 P HA -0.131 nan 4.420 nan 0.000 0.217 68 P C 0.946 178.224 177.300 -0.037 0.000 1.148 68 P CA 1.066 64.188 63.100 0.036 0.000 0.828 68 P CB 0.316 32.067 31.700 0.086 0.000 0.783 69 K N -0.845 119.533 120.400 -0.037 0.000 2.504 69 K HA 0.020 4.339 4.320 -0.001 0.000 0.195 69 K C 1.547 178.090 176.600 -0.095 0.000 1.036 69 K CA 0.675 56.934 56.287 -0.047 0.000 0.984 69 K CB -0.403 32.083 32.500 -0.024 0.000 0.788 69 K HN 0.294 nan 8.250 nan 0.000 0.488 70 L N -0.080 121.052 121.223 -0.150 0.000 2.599 70 L HA 0.015 4.355 4.340 -0.001 0.000 0.230 70 L C 2.208 178.887 176.870 -0.320 0.000 1.141 70 L CA 0.061 54.790 54.840 -0.185 0.000 0.877 70 L CB -0.375 41.581 42.059 -0.171 0.000 1.009 70 L HN 0.207 nan 8.230 nan 0.000 0.447 71 G N -0.011 108.514 108.800 -0.459 0.000 2.513 71 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.219 71 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.219 71 G C 1.699 176.457 174.900 -0.237 0.000 1.160 71 G CA 1.256 45.949 45.100 -0.680 0.000 0.767 71 G HN 0.408 nan 8.290 nan 0.000 0.571 72 S N 1.140 116.783 115.700 -0.095 0.000 2.359 72 S HA -0.044 4.425 4.470 -0.001 0.000 0.224 72 S C 2.781 177.365 174.600 -0.026 0.000 1.035 72 S CA 1.414 59.601 58.200 -0.021 0.000 1.018 72 S CB -0.486 62.705 63.200 -0.014 0.000 0.876 72 S HN 0.657 nan 8.310 nan 0.000 0.448 73 A N 1.324 124.108 122.820 -0.060 0.000 1.898 73 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 73 A C 2.102 179.676 177.584 -0.017 0.000 1.181 73 A CA 1.100 53.113 52.037 -0.039 0.000 0.620 73 A CB -0.705 18.266 19.000 -0.050 0.000 0.819 73 A HN 0.464 nan 8.150 nan 0.000 0.442 74 I N -0.431 120.110 120.570 -0.049 0.000 2.226 74 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 74 I C 2.318 178.528 176.117 0.155 0.000 1.100 74 I CA 1.113 62.447 61.300 0.057 0.000 1.374 74 I CB -0.268 37.723 38.000 -0.014 0.000 1.057 74 I HN 0.150 nan 8.210 nan 0.000 0.413 75 V N 0.861 120.851 119.914 0.128 0.000 2.343 75 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 75 V C 2.677 178.815 176.094 0.074 0.000 1.051 75 V CA 1.941 64.326 62.300 0.142 0.000 1.036 75 V CB -0.966 30.951 31.823 0.157 0.000 0.654 75 V HN 0.496 nan 8.190 nan 0.000 0.451 76 A N -0.588 122.256 122.820 0.040 0.000 1.877 76 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 76 A C 2.351 179.917 177.584 -0.031 0.000 1.186 76 A CA 1.855 53.891 52.037 -0.001 0.000 0.620 76 A CB -0.439 18.552 19.000 -0.015 0.000 0.822 76 A HN 0.449 nan 8.150 nan 0.000 0.443 77 K N -0.585 119.808 120.400 -0.011 0.000 2.057 77 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 77 K C 2.313 178.912 176.600 -0.002 0.000 1.050 77 K CA 1.090 57.343 56.287 -0.056 0.000 0.935 77 K CB -0.293 32.230 32.500 0.040 0.000 0.715 77 K HN 0.444 nan 8.250 nan 0.000 0.439 78 A N 1.923 124.835 122.820 0.153 0.000 1.898 78 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 78 A C 2.022 179.649 177.584 0.072 0.000 1.181 78 A CA 1.120 53.287 52.037 0.216 0.000 0.620 78 A CB -0.367 18.748 19.000 0.193 0.000 0.819 78 A HN 0.290 nan 8.150 nan 0.000 0.442 79 R N -0.541 119.964 120.500 0.009 0.000 2.096 79 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 79 R C 2.249 178.516 176.300 -0.055 0.000 1.127 79 R CA 1.200 57.284 56.100 -0.026 0.000 0.968 79 R CB -0.908 29.378 30.300 -0.024 0.000 0.861 79 R HN 0.444 nan 8.270 nan 0.000 0.440 80 G N 0.739 109.462 108.800 -0.127 0.000 2.450 80 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 80 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 80 G C 0.576 175.340 174.900 -0.227 0.000 1.130 80 G CA 0.578 45.533 45.100 -0.242 0.000 0.760 80 G HN 0.315 nan 8.290 nan 0.000 0.557 81 Y N 0.730 121.038 120.300 0.013 0.000 2.524 81 Y HA 0.226 4.775 4.550 -0.001 0.000 0.266 81 Y C 0.408 176.301 175.900 -0.011 0.000 1.180 81 Y CA -1.276 56.829 58.100 0.009 0.000 1.244 81 Y CB 0.006 38.485 38.460 0.031 0.000 1.125 81 Y HN 0.150 nan 8.280 nan 0.000 0.524 82 D N 0.491 120.942 120.400 0.085 0.000 2.699 82 D HA -0.222 4.417 4.640 -0.001 0.000 0.239 82 D C -0.300 175.985 176.300 -0.026 0.000 1.136 82 D CA 0.870 54.874 54.000 0.006 0.000 0.668 82 D CB -1.181 39.617 40.800 -0.003 0.000 1.060 82 D HN 0.368 nan 8.370 nan 0.000 0.429 83 M N 0.055 119.644 119.600 -0.017 0.000 2.456 83 M HA 0.285 4.764 4.480 -0.001 0.000 0.324 83 M C 0.551 176.692 176.300 -0.265 0.000 1.124 83 M CA -0.735 54.516 55.300 -0.081 0.000 0.959 83 M CB 2.530 35.189 32.600 0.098 0.000 1.692 83 M HN -0.312 nan 8.290 nan 0.000 0.444 84 K N 2.037 122.169 120.400 -0.448 0.000 2.118 84 K HA 0.690 5.009 4.320 -0.001 0.000 0.267 84 K C -1.030 175.202 176.600 -0.614 0.000 0.991 84 K CA -0.540 55.301 56.287 -0.744 0.000 0.916 84 K CB 2.019 33.758 32.500 -1.268 0.000 1.041 84 K HN 0.449 nan 8.250 nan 0.000 0.455 85 V N 3.815 123.439 119.914 -0.483 0.000 2.709 85 V HA 0.512 4.631 4.120 -0.001 0.000 0.308 85 V C -0.251 175.792 176.094 -0.086 0.000 1.062 85 V CA -0.886 61.141 62.300 -0.454 0.000 0.901 85 V CB 1.946 33.496 31.823 -0.455 0.000 1.003 85 V HN 0.615 nan 8.190 nan 0.000 0.425 86 I N 2.970 123.451 120.570 -0.148 0.000 2.498 86 I HA 0.731 4.901 4.170 -0.001 0.000 0.290 86 I C 0.134 176.150 176.117 -0.168 0.000 1.032 86 I CA -0.712 60.535 61.300 -0.087 0.000 1.073 86 I CB 2.109 40.104 38.000 -0.008 0.000 1.251 86 I HN 0.711 nan 8.210 nan 0.000 0.426 87 A N 5.742 128.418 122.820 -0.239 0.000 2.306 87 A HA 0.712 5.031 4.320 -0.001 0.000 0.314 87 A C -0.831 176.718 177.584 -0.057 0.000 1.164 87 A CA -0.481 51.427 52.037 -0.215 0.000 0.822 87 A CB 1.510 20.233 19.000 -0.461 0.000 1.130 87 A HN 0.492 nan 8.150 nan 0.000 0.496 88 V N 2.665 122.608 119.914 0.048 0.000 2.604 88 V HA 0.487 4.606 4.120 -0.001 0.000 0.305 88 V C 0.233 176.485 176.094 0.264 0.000 1.043 88 V CA 0.190 62.575 62.300 0.142 0.000 0.888 88 V CB 1.193 33.147 31.823 0.218 0.000 0.995 88 V HN 1.118 nan 8.190 nan 0.000 0.429 89 D N 3.146 123.711 120.400 0.275 0.000 3.877 89 D HA -0.182 4.458 4.640 -0.001 0.000 0.210 89 D C 0.099 176.546 176.300 0.245 0.000 1.449 89 D CA 2.360 56.556 54.000 0.327 0.000 2.322 89 D CB -0.575 40.535 40.800 0.517 0.000 1.269 89 D HN 0.730 nan 8.370 nan 0.000 0.404 90 D N 1.530 122.080 120.400 0.249 0.000 2.381 90 D HA 0.298 4.937 4.640 -0.001 0.000 0.235 90 D C 0.061 176.495 176.300 0.223 0.000 1.068 90 D CA -0.234 53.894 54.000 0.214 0.000 0.832 90 D CB 1.188 42.120 40.800 0.219 0.000 1.101 90 D HN 0.157 nan 8.370 nan 0.000 0.515 91 Q N 2.098 122.006 119.800 0.180 0.000 2.364 91 Q HA 0.144 4.483 4.340 -0.001 0.000 0.267 91 Q C -0.535 175.644 176.000 0.299 0.000 0.999 91 Q CA -0.315 55.585 55.803 0.161 0.000 0.886 91 Q CB 0.494 29.287 28.738 0.091 0.000 1.243 91 Q HN 0.221 nan 8.270 nan 0.000 0.415 92 F N 2.823 122.803 119.950 0.050 0.000 2.418 92 F HA 0.285 4.811 4.527 -0.001 0.000 0.341 92 F C 0.473 176.289 175.800 0.026 0.000 1.120 92 F CA -0.803 57.222 58.000 0.042 0.000 1.232 92 F CB 0.747 39.773 39.000 0.044 0.000 1.175 92 F HN 0.376 nan 8.300 nan 0.000 0.569 93 V N 0.530 120.558 119.914 0.189 0.000 3.040 93 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 93 V C -0.496 175.636 176.094 0.064 0.000 1.115 93 V CA -1.228 61.133 62.300 0.102 0.000 0.998 93 V CB 1.749 33.611 31.823 0.065 0.000 1.042 93 V HN 0.738 nan 8.190 nan 0.000 0.433 94 N N 2.278 121.006 118.700 0.048 0.000 2.374 94 N HA 0.503 5.242 4.740 -0.001 0.000 0.284 94 N C 1.182 176.700 175.510 0.014 0.000 1.280 94 N CA 0.131 53.199 53.050 0.029 0.000 0.963 94 N CB 0.458 38.961 38.487 0.028 0.000 1.141 94 N HN 1.035 nan 8.380 nan 0.000 0.565 95 A N -0.316 122.508 122.820 0.007 0.000 1.940 95 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 95 A C 1.676 179.262 177.584 0.005 0.000 1.176 95 A CA 1.522 53.560 52.037 0.002 0.000 0.631 95 A CB -0.747 18.253 19.000 0.000 0.000 0.814 95 A HN 0.747 nan 8.150 nan 0.000 0.446 96 K N -1.329 119.076 120.400 0.007 0.000 2.487 96 K HA 0.248 4.568 4.320 -0.001 0.000 0.192 96 K C 0.989 177.595 176.600 0.008 0.000 1.027 96 K CA 0.458 56.749 56.287 0.007 0.000 1.054 96 K CB -0.091 32.412 32.500 0.006 0.000 0.824 96 K HN 0.682 nan 8.250 nan 0.000 0.510 97 G N 1.541 110.348 108.800 0.012 0.000 2.141 97 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.242 97 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.242 97 G C -0.328 174.582 174.900 0.016 0.000 0.982 97 G CA -0.163 44.946 45.100 0.016 0.000 0.662 97 G HN 0.049 nan 8.290 nan 0.000 0.527 98 K N 0.650 121.059 120.400 0.015 0.000 2.174 98 K HA 0.532 4.851 4.320 -0.001 0.000 0.275 98 K C -2.427 174.186 176.600 0.021 0.000 1.015 98 K CA -2.727 53.566 56.287 0.011 0.000 0.933 98 K CB 0.738 33.241 32.500 0.006 0.000 1.025 98 K HN 0.055 nan 8.250 nan 0.000 0.463 99 P HA 0.138 nan 4.420 nan 0.000 0.268 99 P C -0.318 177.001 177.300 0.032 0.000 1.204 99 P CA 0.209 63.321 63.100 0.019 0.000 0.768 99 P CB 0.333 32.017 31.700 -0.027 0.000 0.842 100 M N 2.890 122.535 119.600 0.075 0.000 2.974 100 M HA 0.045 4.524 4.480 -0.001 0.000 0.301 100 M C 0.572 176.891 176.300 0.032 0.000 1.409 100 M CA 0.059 55.407 55.300 0.081 0.000 1.515 100 M CB -0.124 32.578 32.600 0.170 0.000 1.163 100 M HN 0.278 nan 8.290 nan 0.000 0.520 101 D N 0.848 121.248 120.400 0.000 0.000 2.271 101 D HA -0.133 4.507 4.640 -0.001 0.000 0.207 101 D C 1.972 178.258 176.300 -0.023 0.000 0.983 101 D CA 1.607 55.590 54.000 -0.029 0.000 0.878 101 D CB 0.097 40.876 40.800 -0.036 0.000 0.920 101 D HN 0.561 nan 8.370 nan 0.000 0.479 102 T N -2.459 112.093 114.554 -0.003 0.000 3.129 102 T HA 0.107 4.457 4.350 -0.001 0.000 0.251 102 T C 0.787 175.484 174.700 -0.004 0.000 1.117 102 T CA -0.227 61.872 62.100 -0.002 0.000 1.034 102 T CB 0.064 68.945 68.868 0.022 0.000 0.968 102 T HN -0.209 nan 8.240 nan 0.000 0.526 103 V N 3.725 123.622 119.914 -0.028 0.000 2.406 103 V HA 0.348 4.467 4.120 -0.001 0.000 0.272 103 V C -2.291 173.728 176.094 -0.124 0.000 1.043 103 V CA -2.260 59.991 62.300 -0.081 0.000 0.915 103 V CB 0.992 32.683 31.823 -0.220 0.000 0.988 103 V HN 0.231 nan 8.190 nan 0.000 0.466 104 P HA 0.213 nan 4.420 nan 0.000 0.265 104 P C -0.836 176.394 177.300 -0.115 0.000 1.193 104 P CA -0.082 62.941 63.100 -0.129 0.000 0.765 104 P CB 0.606 32.184 31.700 -0.204 0.000 0.823 105 L N 4.396 125.596 121.223 -0.038 0.000 2.381 105 L HA 0.597 4.937 4.340 -0.001 0.000 0.268 105 L C -1.396 175.450 176.870 -0.040 0.000 0.997 105 L CA -0.658 54.180 54.840 -0.004 0.000 0.818 105 L CB 2.355 44.488 42.059 0.123 0.000 1.310 105 L HN 0.054 nan 8.230 nan 0.000 0.416 106 V N 6.245 126.109 119.914 -0.083 0.000 2.407 106 V HA 0.696 4.815 4.120 -0.001 0.000 0.291 106 V C -0.028 175.910 176.094 -0.261 0.000 1.018 106 V CA -0.275 61.900 62.300 -0.209 0.000 0.842 106 V CB 1.294 33.014 31.823 -0.173 0.000 0.996 106 V HN 0.954 nan 8.190 nan 0.000 0.426 107 M N 4.440 123.844 119.600 -0.325 0.000 2.813 107 M HA 0.718 5.197 4.480 -0.001 0.000 0.270 107 M C -0.648 175.620 176.300 -0.055 0.000 1.267 107 M CA -0.982 54.226 55.300 -0.153 0.000 0.822 107 M CB 2.296 34.960 32.600 0.107 0.000 1.671 107 M HN 0.549 nan 8.290 nan 0.000 0.468 108 M N 1.372 121.115 119.600 0.238 0.000 2.198 108 M HA 0.668 5.148 4.480 -0.001 0.000 0.315 108 M C -0.011 176.365 176.300 0.126 0.000 1.134 108 M CA -0.046 55.401 55.300 0.246 0.000 1.171 108 M CB 0.779 33.533 32.600 0.258 0.000 1.413 108 M HN 0.766 nan 8.290 nan 0.000 0.467 109 A N 2.109 124.986 122.820 0.096 0.000 2.981 109 A HA 0.510 4.829 4.320 -0.001 0.000 0.280 109 A C 1.313 178.945 177.584 0.079 0.000 1.743 109 A CA 0.071 52.161 52.037 0.087 0.000 1.430 109 A CB -1.230 17.806 19.000 0.060 0.000 1.085 109 A HN 1.073 nan 8.150 nan 0.000 0.597 110 A N 1.893 124.765 122.820 0.086 0.000 1.892 110 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 110 A C 2.269 179.873 177.584 0.033 0.000 1.188 110 A CA 2.615 54.683 52.037 0.051 0.000 0.631 110 A CB -0.982 18.051 19.000 0.055 0.000 0.822 110 A HN 0.553 nan 8.150 nan 0.000 0.447 111 T N -0.079 114.500 114.554 0.042 0.000 2.708 111 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 111 T C 1.999 176.710 174.700 0.019 0.000 1.037 111 T CA 1.540 63.655 62.100 0.025 0.000 1.146 111 T CB -0.167 68.717 68.868 0.027 0.000 0.865 111 T HN 0.312 nan 8.240 nan 0.000 0.435 112 K N 0.934 121.351 120.400 0.027 0.000 2.097 112 K HA 0.101 4.421 4.320 -0.001 0.000 0.206 112 K C 2.166 178.773 176.600 0.012 0.000 1.049 112 K CA 0.978 57.276 56.287 0.020 0.000 0.933 112 K CB -0.598 31.918 32.500 0.027 0.000 0.717 112 K HN 0.417 nan 8.250 nan 0.000 0.442 113 I N -0.043 120.535 120.570 0.014 0.000 2.439 113 I HA -0.129 4.040 4.170 -0.001 0.000 0.251 113 I C 2.283 178.395 176.117 -0.008 0.000 1.139 113 I CA 1.057 62.359 61.300 0.004 0.000 1.438 113 I CB -0.389 37.613 38.000 0.004 0.000 1.085 113 I HN 0.164 nan 8.210 nan 0.000 0.427 114 G N 0.408 109.203 108.800 -0.008 0.000 2.403 114 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 114 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 114 G C 1.480 176.370 174.900 -0.016 0.000 1.154 114 G CA 0.329 45.419 45.100 -0.016 0.000 0.784 114 G HN 0.383 nan 8.290 nan 0.000 0.538 115 E N 0.046 120.240 120.200 -0.011 0.000 2.077 115 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 115 E C 2.557 179.149 176.600 -0.014 0.000 0.989 115 E CA 0.920 57.311 56.400 -0.014 0.000 0.800 115 E CB -0.071 29.623 29.700 -0.011 0.000 0.746 115 E HN 0.235 nan 8.360 nan 0.000 0.452 116 R N 1.603 122.098 120.500 -0.009 0.000 2.081 116 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 116 R C 2.178 178.473 176.300 -0.009 0.000 1.131 116 R CA 1.811 57.908 56.100 -0.006 0.000 0.960 116 R CB -0.411 29.888 30.300 -0.002 0.000 0.856 116 R HN 0.186 nan 8.270 nan 0.000 0.436 117 Q N -0.859 118.931 119.800 -0.017 0.000 2.061 117 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 117 Q C 1.822 177.808 176.000 -0.024 0.000 0.984 117 Q CA 2.043 57.831 55.803 -0.025 0.000 0.846 117 Q CB -0.537 28.181 28.738 -0.034 0.000 0.902 117 Q HN 0.527 nan 8.270 nan 0.000 0.421 118 G N 0.150 108.935 108.800 -0.025 0.000 2.422 118 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 118 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 118 G C 1.235 176.136 174.900 0.003 0.000 1.146 118 G CA 0.783 45.867 45.100 -0.027 0.000 0.769 118 G HN 0.424 nan 8.290 nan 0.000 0.547 119 Q N -0.064 119.737 119.800 0.002 0.000 2.050 119 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 119 Q C 2.558 178.588 176.000 0.050 0.000 0.980 119 Q CA 1.309 57.126 55.803 0.025 0.000 0.840 119 Q CB -0.103 28.639 28.738 0.008 0.000 0.898 119 Q HN 0.404 nan 8.270 nan 0.000 0.424 120 E N 0.655 120.867 120.200 0.021 0.000 2.150 120 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 120 E C 2.136 178.725 176.600 -0.019 0.000 0.985 120 E CA 0.684 57.093 56.400 0.015 0.000 0.814 120 E CB -0.103 29.613 29.700 0.025 0.000 0.752 120 E HN 0.387 nan 8.360 nan 0.000 0.466 121 L N -0.129 121.080 121.223 -0.023 0.000 2.017 121 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 121 L C 2.576 179.389 176.870 -0.096 0.000 1.073 121 L CA 1.309 56.104 54.840 -0.075 0.000 0.745 121 L CB -0.526 41.498 42.059 -0.060 0.000 0.894 121 L HN 0.100 nan 8.230 nan 0.000 0.432 122 Y N 0.942 121.169 120.300 -0.122 0.000 2.128 122 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 122 Y C 2.628 178.454 175.900 -0.124 0.000 1.154 122 Y CA 1.667 59.713 58.100 -0.090 0.000 1.149 122 Y CB -0.070 38.368 38.460 -0.036 0.000 0.976 122 Y HN 0.010 nan 8.280 nan 0.000 0.505 123 K N -0.485 119.899 120.400 -0.027 0.000 2.032 123 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 123 K C 2.041 178.495 176.600 -0.245 0.000 1.048 123 K CA 1.764 57.991 56.287 -0.099 0.000 0.927 123 K CB -0.199 32.277 32.500 -0.041 0.000 0.712 123 K HN 0.207 nan 8.250 nan 0.000 0.441 124 E N 1.270 121.288 120.200 -0.305 0.000 2.106 124 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 124 E C 1.885 178.112 176.600 -0.622 0.000 0.984 124 E CA 1.047 57.156 56.400 -0.485 0.000 0.806 124 E CB -0.071 29.227 29.700 -0.670 0.000 0.750 124 E HN 0.210 nan 8.360 nan 0.000 0.458 125 M N -0.130 119.070 119.600 -0.667 0.000 2.108 125 M HA -0.258 4.222 4.480 -0.001 0.000 0.261 125 M C 2.045 177.942 176.300 -0.672 0.000 1.066 125 M CA 1.728 56.501 55.300 -0.878 0.000 1.107 125 M CB -0.047 32.182 32.600 -0.618 0.000 1.356 125 M HN 0.128 nan 8.290 nan 0.000 0.406 126 Q N 0.158 119.636 119.800 -0.536 0.000 2.050 126 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 126 Q C 2.109 177.930 176.000 -0.298 0.000 0.980 126 Q CA 2.030 57.605 55.803 -0.380 0.000 0.840 126 Q CB -0.324 28.234 28.738 -0.301 0.000 0.898 126 Q HN 0.574 nan 8.270 nan 0.000 0.424 127 K N 0.978 121.195 120.400 -0.305 0.000 2.152 127 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 127 K C 1.746 178.194 176.600 -0.253 0.000 1.048 127 K CA 1.165 57.309 56.287 -0.237 0.000 0.933 127 K CB 0.081 32.445 32.500 -0.228 0.000 0.721 127 K HN 0.070 nan 8.250 nan 0.000 0.447 128 R N -0.738 119.524 120.500 -0.396 0.000 2.275 128 R HA 0.051 4.390 4.340 -0.001 0.000 0.199 128 R C 0.878 177.057 176.300 -0.200 0.000 0.989 128 R CA 0.568 56.461 56.100 -0.345 0.000 1.016 128 R CB 0.188 30.128 30.300 -0.600 0.000 0.918 128 R HN 0.459 nan 8.270 nan 0.000 0.473 129 G N 1.197 109.871 108.800 -0.211 0.000 2.221 129 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.265 129 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.265 129 G C -0.467 174.458 174.900 0.043 0.000 1.041 129 G CA -0.214 44.838 45.100 -0.079 0.000 0.807 129 G HN 0.198 nan 8.290 nan 0.000 0.502 130 W N 0.483 121.637 121.300 -0.243 0.000 2.193 130 W HA 0.447 5.107 4.660 -0.001 0.000 0.338 130 W C 0.587 177.003 176.519 -0.173 0.000 1.310 130 W CA -0.966 56.177 57.345 -0.337 0.000 1.243 130 W CB 0.380 29.602 29.460 -0.398 0.000 1.165 130 W HN 0.256 nan 8.180 nan 0.000 0.566 131 D N 2.320 122.782 120.400 0.104 0.000 2.339 131 D HA -0.021 4.619 4.640 -0.001 0.000 0.256 131 D C 1.031 177.379 176.300 0.079 0.000 1.214 131 D CA 0.072 54.116 54.000 0.073 0.000 0.877 131 D CB 1.501 42.339 40.800 0.062 0.000 1.111 131 D HN 0.192 nan 8.370 nan 0.000 0.478 132 V N 5.122 125.050 119.914 0.024 0.000 2.453 132 V HA -0.302 3.817 4.120 -0.001 0.000 0.252 132 V C 1.950 177.991 176.094 -0.088 0.000 1.068 132 V CA 2.126 64.390 62.300 -0.059 0.000 1.070 132 V CB -0.252 31.471 31.823 -0.167 0.000 0.664 132 V HN 0.604 nan 8.190 nan 0.000 0.461 133 K N 0.547 120.915 120.400 -0.054 0.000 2.211 133 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 133 K C 1.423 177.995 176.600 -0.047 0.000 1.047 133 K CA 1.730 57.984 56.287 -0.054 0.000 0.935 133 K CB -0.165 32.315 32.500 -0.033 0.000 0.728 133 K HN 0.800 nan 8.250 nan 0.000 0.452 134 E N 0.217 120.405 120.200 -0.020 0.000 2.569 134 E HA 0.175 4.525 4.350 -0.001 0.000 0.205 134 E C -0.570 175.954 176.600 -0.126 0.000 1.006 134 E CA -0.293 56.058 56.400 -0.082 0.000 0.985 134 E CB 0.811 30.442 29.700 -0.115 0.000 1.060 134 E HN -0.092 nan 8.360 nan 0.000 0.460 135 S N 0.652 116.332 115.700 -0.033 0.000 2.621 135 S HA 0.854 5.323 4.470 -0.001 0.000 0.302 135 S C -0.481 174.122 174.600 0.005 0.000 1.093 135 S CA -0.494 57.707 58.200 0.002 0.000 1.017 135 S CB 1.869 65.259 63.200 0.317 0.000 1.077 135 S HN 0.428 nan 8.310 nan 0.000 0.517 136 A N 0.787 123.582 122.820 -0.041 0.000 2.612 136 A HA 0.715 5.035 4.320 -0.001 0.000 0.293 136 A C -1.603 176.022 177.584 0.068 0.000 1.075 136 A CA -0.592 51.440 52.037 -0.009 0.000 0.680 136 A CB 0.861 19.642 19.000 -0.366 0.000 1.279 136 A HN 0.572 nan 8.150 nan 0.000 0.411 137 V N 1.885 121.813 119.914 0.023 0.000 2.427 137 V HA 0.557 4.677 4.120 -0.001 0.000 0.286 137 V C 0.098 176.344 176.094 0.253 0.000 1.034 137 V CA -0.255 62.048 62.300 0.006 0.000 0.893 137 V CB 1.529 33.179 31.823 -0.289 0.000 0.982 137 V HN 0.881 nan 8.190 nan 0.000 0.452 138 M N 5.098 124.863 119.600 0.275 0.000 2.066 138 M HA 0.697 5.176 4.480 -0.001 0.000 0.340 138 M C -0.343 175.977 176.300 0.034 0.000 1.053 138 M CA -0.548 54.834 55.300 0.135 0.000 0.983 138 M CB 1.010 33.504 32.600 -0.176 0.000 1.520 138 M HN 0.726 nan 8.290 nan 0.000 0.428 139 A N 7.001 129.843 122.820 0.037 0.000 2.258 139 A HA 0.628 4.947 4.320 -0.001 0.000 0.316 139 A C -0.752 176.834 177.584 0.004 0.000 1.279 139 A CA -0.661 51.381 52.037 0.008 0.000 0.876 139 A CB 0.188 19.192 19.000 0.006 0.000 1.170 139 A HN 0.936 nan 8.150 nan 0.000 0.520 140 I N 3.558 124.122 120.570 -0.010 0.000 2.297 140 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 140 I C 0.741 176.857 176.117 -0.001 0.000 1.033 140 I CA -0.029 61.264 61.300 -0.011 0.000 1.253 140 I CB 1.315 39.302 38.000 -0.021 0.000 1.396 140 I HN 0.720 nan 8.210 nan 0.000 0.476 141 T N 2.499 117.056 114.554 0.005 0.000 2.940 141 T HA 0.789 5.138 4.350 -0.001 0.000 0.288 141 T C -0.081 174.625 174.700 0.010 0.000 1.033 141 T CA -0.880 61.224 62.100 0.008 0.000 1.033 141 T CB 2.176 71.051 68.868 0.012 0.000 1.079 141 T HN 0.577 nan 8.240 nan 0.000 0.496 142 A N 1.919 124.745 122.820 0.010 0.000 3.297 142 A HA 0.408 4.728 4.320 -0.001 0.000 0.304 142 A C 1.006 178.599 177.584 0.015 0.000 0.963 142 A CA -0.779 51.266 52.037 0.014 0.000 0.935 142 A CB -0.550 18.459 19.000 0.014 0.000 1.093 142 A HN 0.735 nan 8.150 nan 0.000 0.480 143 N N 0.884 119.593 118.700 0.015 0.000 2.430 143 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 143 N C 0.975 176.495 175.510 0.017 0.000 1.032 143 N CA 1.487 54.546 53.050 0.015 0.000 0.893 143 N CB 0.128 38.624 38.487 0.015 0.000 0.957 143 N HN 0.737 nan 8.380 nan 0.000 0.442 144 E N -0.261 119.949 120.200 0.018 0.000 2.418 144 E HA -0.010 4.340 4.350 -0.001 0.000 0.197 144 E C 0.139 176.754 176.600 0.025 0.000 1.026 144 E CA 0.153 56.565 56.400 0.019 0.000 0.862 144 E CB 0.056 29.766 29.700 0.017 0.000 0.799 144 E HN 0.175 nan 8.360 nan 0.000 0.518 145 L N 1.190 122.429 121.223 0.027 0.000 2.262 145 L HA 0.232 4.571 4.340 -0.001 0.000 0.288 145 L C 0.469 177.359 176.870 0.034 0.000 1.035 145 L CA -0.189 54.673 54.840 0.037 0.000 0.820 145 L CB 1.253 43.335 42.059 0.039 0.000 1.204 145 L HN -0.171 nan 8.230 nan 0.000 0.424 146 D N 1.653 122.076 120.400 0.038 0.000 2.116 146 D HA -0.258 4.382 4.640 -0.001 0.000 0.193 146 D C 1.676 177.996 176.300 0.033 0.000 0.998 146 D CA 2.140 56.159 54.000 0.032 0.000 0.836 146 D CB 0.396 41.215 40.800 0.032 0.000 0.951 146 D HN 0.711 nan 8.370 nan 0.000 0.449 147 T N -1.481 113.101 114.554 0.047 0.000 2.788 147 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 147 T C 1.820 176.531 174.700 0.018 0.000 1.044 147 T CA 1.828 63.955 62.100 0.045 0.000 1.139 147 T CB -0.529 68.379 68.868 0.066 0.000 0.867 147 T HN 0.263 nan 8.240 nan 0.000 0.454 148 A N 1.244 124.072 122.820 0.014 0.000 1.873 148 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 148 A C 2.403 179.988 177.584 0.002 0.000 1.186 148 A CA 1.778 53.815 52.037 -0.001 0.000 0.616 148 A CB -0.732 18.270 19.000 0.004 0.000 0.823 148 A HN 0.562 nan 8.150 nan 0.000 0.442 149 R N -0.398 120.108 120.500 0.009 0.000 2.083 149 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 149 R C 2.404 178.708 176.300 0.006 0.000 1.137 149 R CA 1.784 57.889 56.100 0.008 0.000 0.951 149 R CB -0.231 30.076 30.300 0.012 0.000 0.851 149 R HN 0.524 nan 8.270 nan 0.000 0.434 150 R N -0.388 120.117 120.500 0.009 0.000 2.096 150 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 150 R C 2.487 178.789 176.300 0.004 0.000 1.127 150 R CA 1.613 57.719 56.100 0.010 0.000 0.968 150 R CB -0.179 30.133 30.300 0.020 0.000 0.861 150 R HN 0.230 nan 8.270 nan 0.000 0.440 151 R N -0.205 120.294 120.500 -0.001 0.000 2.062 151 R HA -0.091 4.249 4.340 -0.001 0.000 0.231 151 R C 2.563 178.854 176.300 -0.014 0.000 1.136 151 R CA 2.029 58.122 56.100 -0.011 0.000 0.948 151 R CB -0.491 29.794 30.300 -0.026 0.000 0.845 151 R HN 0.382 nan 8.270 nan 0.000 0.430 152 T N -1.925 112.621 114.554 -0.013 0.000 2.821 152 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 152 T C 1.952 176.644 174.700 -0.013 0.000 1.046 152 T CA 1.714 63.806 62.100 -0.014 0.000 1.139 152 T CB -0.483 68.380 68.868 -0.009 0.000 0.871 152 T HN 0.094 nan 8.240 nan 0.000 0.454 153 T N 1.462 116.012 114.554 -0.007 0.000 2.777 153 T HA 0.086 4.436 4.350 -0.001 0.000 0.266 153 T C 2.304 176.998 174.700 -0.011 0.000 1.040 153 T CA 1.261 63.356 62.100 -0.007 0.000 1.141 153 T CB -1.077 67.790 68.868 -0.002 0.000 0.868 153 T HN 0.614 nan 8.240 nan 0.000 0.444 154 G N 0.574 109.368 108.800 -0.010 0.000 2.440 154 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 154 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 154 G C 1.874 176.762 174.900 -0.020 0.000 1.154 154 G CA 1.266 46.359 45.100 -0.012 0.000 0.767 154 G HN 0.512 nan 8.290 nan 0.000 0.552 155 S N -0.202 115.483 115.700 -0.024 0.000 2.355 155 S HA -0.048 4.422 4.470 -0.001 0.000 0.222 155 S C 2.512 177.086 174.600 -0.045 0.000 1.031 155 S CA 1.508 59.687 58.200 -0.034 0.000 0.993 155 S CB -0.282 62.897 63.200 -0.036 0.000 0.859 155 S HN 0.369 nan 8.310 nan 0.000 0.453 156 M N 0.861 120.437 119.600 -0.040 0.000 2.159 156 M HA -0.097 4.383 4.480 -0.001 0.000 0.263 156 M C 1.641 177.920 176.300 -0.035 0.000 1.063 156 M CA 1.449 56.722 55.300 -0.044 0.000 1.110 156 M CB -0.482 32.099 32.600 -0.030 0.000 1.374 156 M HN 0.224 nan 8.290 nan 0.000 0.411 157 D N 0.589 120.973 120.400 -0.028 0.000 2.144 157 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 157 D C 1.965 178.242 176.300 -0.040 0.000 0.984 157 D CA 1.528 55.512 54.000 -0.026 0.000 0.834 157 D CB -0.172 40.616 40.800 -0.020 0.000 0.955 157 D HN 0.336 nan 8.370 nan 0.000 0.465 158 A N 0.394 123.187 122.820 -0.046 0.000 1.898 158 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 158 A C 2.342 179.868 177.584 -0.097 0.000 1.181 158 A CA 0.736 52.735 52.037 -0.063 0.000 0.620 158 A CB -0.687 18.284 19.000 -0.050 0.000 0.819 158 A HN 0.191 nan 8.150 nan 0.000 0.442 159 L N -0.651 120.525 121.223 -0.079 0.000 2.056 159 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 159 L C 2.543 179.390 176.870 -0.039 0.000 1.078 159 L CA 1.562 56.355 54.840 -0.078 0.000 0.749 159 L CB -0.317 41.680 42.059 -0.103 0.000 0.901 159 L HN 0.342 nan 8.230 nan 0.000 0.433 160 K N -0.217 120.173 120.400 -0.016 0.000 2.148 160 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 160 K C 2.192 178.763 176.600 -0.049 0.000 1.050 160 K CA 1.161 57.451 56.287 0.005 0.000 0.942 160 K CB -0.184 32.320 32.500 0.006 0.000 0.724 160 K HN 0.266 nan 8.250 nan 0.000 0.446 161 A N 1.486 124.259 122.820 -0.079 0.000 1.930 161 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 161 A C 2.257 179.748 177.584 -0.155 0.000 1.175 161 A CA 1.619 53.601 52.037 -0.092 0.000 0.627 161 A CB -0.442 18.511 19.000 -0.079 0.000 0.815 161 A HN 0.303 nan 8.150 nan 0.000 0.443 162 A N -1.994 120.662 122.820 -0.274 0.000 2.206 162 A HA 0.394 4.714 4.320 -0.001 0.000 0.211 162 A C 1.743 179.066 177.584 -0.436 0.000 1.158 162 A CA 1.364 53.093 52.037 -0.514 0.000 0.761 162 A CB -0.731 17.623 19.000 -1.077 0.000 0.801 162 A HN 1.822 nan 8.150 nan 0.000 0.473 163 G N -2.335 106.343 108.800 -0.204 0.000 2.184 163 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.206 163 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.206 163 G C 0.027 174.948 174.900 0.034 0.000 0.995 163 G CA -0.066 44.994 45.100 -0.067 0.000 0.651 163 G HN 0.553 nan 8.290 nan 0.000 0.511 164 F N 3.208 123.128 119.950 -0.050 0.000 2.495 164 F HA 0.533 5.059 4.527 -0.001 0.000 0.365 164 F C -1.542 174.261 175.800 0.004 0.000 1.090 164 F CA -1.942 56.100 58.000 0.071 0.000 1.235 164 F CB 0.754 39.819 39.000 0.109 0.000 1.119 164 F HN -0.057 nan 8.300 nan 0.000 0.562 165 P HA -0.038 nan 4.420 nan 0.000 0.260 165 P C 0.314 177.624 177.300 0.016 0.000 1.185 165 P CA 0.456 63.453 63.100 -0.172 0.000 0.763 165 P CB 0.443 31.970 31.700 -0.289 0.000 0.776 166 E N 3.428 123.645 120.200 0.027 0.000 2.160 166 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 166 E C 1.552 178.151 176.600 -0.003 0.000 0.991 166 E CA 1.248 57.669 56.400 0.036 0.000 0.810 166 E CB 0.060 29.770 29.700 0.017 0.000 0.742 166 E HN 0.572 nan 8.360 nan 0.000 0.466 167 K N 0.658 121.046 120.400 -0.020 0.000 2.504 167 K HA -0.118 4.201 4.320 -0.001 0.000 0.195 167 K C 1.076 177.606 176.600 -0.118 0.000 1.036 167 K CA 0.914 57.189 56.287 -0.020 0.000 0.984 167 K CB 0.165 32.675 32.500 0.017 0.000 0.788 167 K HN 0.040 nan 8.250 nan 0.000 0.488 168 Q N 0.957 120.653 119.800 -0.173 0.000 2.175 168 Q HA 0.331 4.670 4.340 -0.001 0.000 0.225 168 Q C -0.803 174.866 176.000 -0.552 0.000 0.837 168 Q CA -0.235 55.339 55.803 -0.382 0.000 1.032 168 Q CB 0.739 29.406 28.738 -0.119 0.000 1.137 168 Q HN 0.292 nan 8.270 nan 0.000 0.483 169 I N 1.511 121.789 120.570 -0.487 0.000 2.328 169 I HA 0.259 4.428 4.170 -0.001 0.000 0.287 169 I C -1.104 174.783 176.117 -0.384 0.000 1.012 169 I CA -0.905 60.205 61.300 -0.316 0.000 1.195 169 I CB 0.593 38.538 38.000 -0.091 0.000 1.350 169 I HN 0.033 nan 8.210 nan 0.000 0.464 170 Y N 4.796 125.146 120.300 0.083 0.000 2.328 170 Y HA 0.454 5.004 4.550 -0.001 0.000 0.337 170 Y C 0.029 175.966 175.900 0.061 0.000 0.966 170 Y CA -0.994 57.153 58.100 0.078 0.000 1.136 170 Y CB 1.149 39.651 38.460 0.071 0.000 1.170 170 Y HN 0.468 nan 8.280 nan 0.000 0.470 171 Q N 2.159 122.075 119.800 0.194 0.000 2.274 171 Q HA 0.753 5.093 4.340 -0.001 0.000 0.260 171 Q C -1.314 174.741 176.000 0.093 0.000 0.974 171 Q CA -1.173 54.694 55.803 0.106 0.000 0.876 171 Q CB 3.265 32.046 28.738 0.072 0.000 1.297 171 Q HN 0.511 nan 8.270 nan 0.000 0.446 172 V N 3.013 122.958 119.914 0.051 0.000 2.668 172 V HA 0.512 4.631 4.120 -0.001 0.000 0.304 172 V C -2.682 173.421 176.094 0.014 0.000 1.071 172 V CA -2.245 60.072 62.300 0.028 0.000 0.894 172 V CB 2.487 34.313 31.823 0.005 0.000 1.008 172 V HN 0.642 nan 8.190 nan 0.000 0.425 173 P HA 0.339 nan 4.420 nan 0.000 0.282 173 P C -0.758 176.547 177.300 0.008 0.000 1.249 173 P CA -0.026 63.082 63.100 0.013 0.000 0.806 173 P CB 1.386 33.096 31.700 0.016 0.000 0.984 174 T N 0.811 115.371 114.554 0.010 0.000 2.895 174 T HA 0.307 4.656 4.350 -0.001 0.000 0.283 174 T C 1.017 175.727 174.700 0.017 0.000 1.014 174 T CA -0.549 61.559 62.100 0.013 0.000 1.037 174 T CB 0.660 69.537 68.868 0.015 0.000 1.006 174 T HN 0.168 nan 8.240 nan 0.000 0.468 175 K N 1.507 121.919 120.400 0.019 0.000 2.305 175 K HA 0.190 4.510 4.320 -0.001 0.000 0.199 175 K C 0.371 176.983 176.600 0.021 0.000 1.047 175 K CA 0.275 56.573 56.287 0.019 0.000 0.976 175 K CB 0.355 32.867 32.500 0.021 0.000 0.765 175 K HN 0.656 nan 8.250 nan 0.000 0.474 176 S N -0.435 115.279 115.700 0.024 0.000 2.564 176 S HA 0.366 4.836 4.470 -0.001 0.000 0.274 176 S C -0.888 173.728 174.600 0.027 0.000 1.124 176 S CA -1.208 57.007 58.200 0.025 0.000 0.869 176 S CB 1.260 64.475 63.200 0.025 0.000 1.105 176 S HN -0.069 nan 8.310 nan 0.000 0.472 177 N N 2.962 121.679 118.700 0.029 0.000 3.298 177 N HA 0.325 5.065 4.740 -0.001 0.000 0.292 177 N C -1.024 174.505 175.510 0.032 0.000 1.271 177 N CA 0.019 53.087 53.050 0.029 0.000 1.184 177 N CB -0.128 38.379 38.487 0.033 0.000 1.452 177 N HN 0.826 nan 8.380 nan 0.000 0.534 178 D N -2.106 118.312 120.400 0.030 0.000 2.677 178 D HA 0.238 4.877 4.640 -0.001 0.000 0.298 178 D C 1.061 177.379 176.300 0.031 0.000 1.250 178 D CA -0.698 53.319 54.000 0.027 0.000 0.888 178 D CB 0.416 41.231 40.800 0.025 0.000 1.397 178 D HN -0.113 nan 8.370 nan 0.000 0.461 179 I N -0.395 120.187 120.570 0.020 0.000 2.142 179 I HA -0.103 4.066 4.170 -0.001 0.000 0.240 179 I C -0.889 175.263 176.117 0.059 0.000 1.078 179 I CA 1.120 62.437 61.300 0.029 0.000 1.343 179 I CB -1.117 36.876 38.000 -0.013 0.000 1.046 179 I HN 0.319 nan 8.210 nan 0.000 0.405 180 P HA -0.127 nan 4.420 nan 0.000 0.215 180 P C 1.593 178.957 177.300 0.107 0.000 1.153 180 P CA 1.683 64.806 63.100 0.037 0.000 0.853 180 P CB -0.210 31.486 31.700 -0.007 0.000 0.788 181 G N 0.045 108.889 108.800 0.072 0.000 2.404 181 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.215 181 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.215 181 G C 1.661 176.605 174.900 0.074 0.000 1.174 181 G CA 0.918 46.057 45.100 0.066 0.000 0.780 181 G HN 0.313 nan 8.290 nan 0.000 0.537 182 A N 0.256 123.121 122.820 0.076 0.000 1.930 182 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 182 A C 2.148 179.775 177.584 0.071 0.000 1.175 182 A CA 1.478 53.548 52.037 0.056 0.000 0.627 182 A CB -0.522 18.509 19.000 0.052 0.000 0.815 182 A HN 0.393 nan 8.150 nan 0.000 0.443 183 F N 1.218 121.150 119.950 -0.029 0.000 2.069 183 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 183 F C 1.864 177.642 175.800 -0.037 0.000 1.113 183 F CA 2.249 60.229 58.000 -0.034 0.000 1.214 183 F CB -0.192 38.793 39.000 -0.024 0.000 0.978 183 F HN 0.224 nan 8.300 nan 0.000 0.474 184 D N 0.468 120.977 120.400 0.182 0.000 2.123 184 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 184 D C 2.353 178.615 176.300 -0.062 0.000 0.992 184 D CA 1.556 55.590 54.000 0.057 0.000 0.833 184 D CB -0.706 40.153 40.800 0.099 0.000 0.954 184 D HN 0.401 nan 8.370 nan 0.000 0.455 185 A N 0.927 123.720 122.820 -0.044 0.000 1.877 185 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 185 A C 2.319 179.826 177.584 -0.129 0.000 1.186 185 A CA 2.344 54.343 52.037 -0.062 0.000 0.620 185 A CB -0.804 18.176 19.000 -0.034 0.000 0.822 185 A HN 0.238 nan 8.150 nan 0.000 0.443 186 A N 0.088 122.795 122.820 -0.188 0.000 1.877 186 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 186 A C 1.981 179.363 177.584 -0.338 0.000 1.186 186 A CA 2.165 54.030 52.037 -0.286 0.000 0.620 186 A CB -0.831 17.983 19.000 -0.310 0.000 0.822 186 A HN 0.590 nan 8.150 nan 0.000 0.443 187 N N 0.357 118.818 118.700 -0.398 0.000 2.104 187 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 187 N C 1.995 177.385 175.510 -0.200 0.000 1.024 187 N CA 2.304 55.140 53.050 -0.358 0.000 0.853 187 N CB -0.256 37.945 38.487 -0.477 0.000 1.008 187 N HN 0.542 nan 8.380 nan 0.000 0.424 188 S N -0.793 114.815 115.700 -0.153 0.000 2.399 188 S HA -0.179 4.291 4.470 -0.001 0.000 0.231 188 S C 1.958 176.514 174.600 -0.074 0.000 1.022 188 S CA 1.186 59.333 58.200 -0.088 0.000 0.983 188 S CB -0.362 62.801 63.200 -0.060 0.000 0.803 188 S HN 0.349 nan 8.310 nan 0.000 0.480 189 M N 1.642 121.183 119.600 -0.098 0.000 2.156 189 M HA 0.293 4.773 4.480 -0.001 0.000 0.264 189 M C 1.859 178.147 176.300 -0.021 0.000 1.067 189 M CA 1.254 56.526 55.300 -0.047 0.000 1.131 189 M CB -0.842 31.701 32.600 -0.095 0.000 1.368 189 M HN 0.358 nan 8.290 nan 0.000 0.416 190 L N -0.384 120.747 121.223 -0.154 0.000 2.042 190 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 190 L C 2.296 179.238 176.870 0.121 0.000 1.076 190 L CA 1.469 56.281 54.840 -0.047 0.000 0.749 190 L CB -1.149 40.820 42.059 -0.150 0.000 0.893 190 L HN 0.385 nan 8.230 nan 0.000 0.432 191 V N -3.640 116.290 119.914 0.028 0.000 3.141 191 V HA -0.173 3.946 4.120 -0.001 0.000 0.265 191 V C 1.847 177.937 176.094 -0.008 0.000 1.126 191 V CA 1.104 63.419 62.300 0.026 0.000 1.141 191 V CB -0.651 31.168 31.823 -0.007 0.000 0.743 191 V HN 0.505 nan 8.190 nan 0.000 0.492 192 Q N -0.560 119.218 119.800 -0.037 0.000 2.424 192 Q HA 0.136 4.475 4.340 -0.001 0.000 0.204 192 Q C 0.277 176.003 176.000 -0.456 0.000 0.933 192 Q CA 0.526 56.196 55.803 -0.222 0.000 0.929 192 Q CB 0.145 28.713 28.738 -0.283 0.000 1.037 192 Q HN 0.773 nan 8.270 nan 0.000 0.511 193 H N 0.175 119.287 119.070 0.071 0.000 2.379 193 H HA 0.145 4.700 4.556 -0.001 0.000 0.229 193 H C -1.860 173.559 175.328 0.152 0.000 1.423 193 H CA -1.606 54.497 56.048 0.093 0.000 1.375 193 H CB 1.090 30.963 29.762 0.185 0.000 1.592 193 H HN 0.136 nan 8.280 nan 0.000 0.507 194 P HA -0.137 nan 4.420 nan 0.000 0.226 194 P C 1.306 178.648 177.300 0.070 0.000 1.153 194 P CA 0.857 64.024 63.100 0.111 0.000 0.777 194 P CB 0.457 32.179 31.700 0.037 0.000 0.794 195 E N 0.358 120.595 120.200 0.062 0.000 2.358 195 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 195 E C 0.415 176.988 176.600 -0.044 0.000 1.010 195 E CA 0.328 56.734 56.400 0.010 0.000 0.856 195 E CB -0.807 28.908 29.700 0.025 0.000 0.795 195 E HN 0.069 nan 8.360 nan 0.000 0.504 196 V N 2.930 122.822 119.914 -0.037 0.000 2.461 196 V HA 0.075 4.195 4.120 -0.001 0.000 0.275 196 V C 1.139 177.115 176.094 -0.197 0.000 1.047 196 V CA -0.274 61.866 62.300 -0.267 0.000 0.955 196 V CB 1.555 32.954 31.823 -0.705 0.000 0.988 196 V HN 0.098 nan 8.190 nan 0.000 0.471 197 K N 3.150 123.302 120.400 -0.414 0.000 2.334 197 K HA 0.231 4.550 4.320 -0.001 0.000 0.195 197 K C 0.238 176.417 176.600 -0.703 0.000 1.045 197 K CA 0.482 56.456 56.287 -0.522 0.000 1.004 197 K CB 0.380 32.374 32.500 -0.843 0.000 0.837 197 K HN 0.757 nan 8.250 nan 0.000 0.510 198 H N -1.030 117.748 119.070 -0.487 0.000 2.771 198 H HA 0.273 4.828 4.556 -0.001 0.000 0.361 198 H C -1.184 173.724 175.328 -0.701 0.000 1.108 198 H CA -0.761 54.777 56.048 -0.850 0.000 1.201 198 H CB 0.818 29.379 29.762 -2.002 0.000 1.681 198 H HN -0.082 nan 8.280 nan 0.000 0.534 199 W N 2.275 123.441 121.300 -0.225 0.000 2.702 199 W HA 0.500 5.159 4.660 -0.001 0.000 0.331 199 W C -0.506 176.118 176.519 0.176 0.000 1.049 199 W CA -0.685 56.636 57.345 -0.039 0.000 1.230 199 W CB 1.694 31.026 29.460 -0.212 0.000 1.408 199 W HN 0.265 nan 8.180 nan 0.000 0.492 200 L N 4.738 126.215 121.223 0.423 0.000 2.275 200 L HA 0.495 4.834 4.340 -0.001 0.000 0.288 200 L C -0.185 176.779 176.870 0.156 0.000 1.046 200 L CA -0.721 54.254 54.840 0.225 0.000 0.805 200 L CB 0.611 42.690 42.059 0.033 0.000 1.193 200 L HN 0.315 nan 8.230 nan 0.000 0.426 201 I N 4.121 124.742 120.570 0.085 0.000 2.330 201 I HA 0.295 4.464 4.170 -0.001 0.000 0.289 201 I C -0.317 175.799 176.117 -0.002 0.000 1.001 201 I CA -0.601 60.714 61.300 0.026 0.000 1.193 201 I CB 1.881 39.885 38.000 0.007 0.000 1.345 201 I HN 0.235 nan 8.210 nan 0.000 0.461 202 V N 5.589 125.495 119.914 -0.013 0.000 2.427 202 V HA 0.835 4.954 4.120 -0.001 0.000 0.286 202 V C 0.444 176.530 176.094 -0.014 0.000 1.034 202 V CA -0.232 62.054 62.300 -0.023 0.000 0.893 202 V CB 1.507 33.309 31.823 -0.035 0.000 0.982 202 V HN 0.948 nan 8.190 nan 0.000 0.452 203 G N 3.255 112.048 108.800 -0.011 0.000 2.698 203 G HA2 0.464 4.424 3.960 -0.001 0.000 0.293 203 G HA3 0.464 4.424 3.960 -0.001 0.000 0.293 203 G C -0.080 174.812 174.900 -0.013 0.000 1.437 203 G CA -0.372 44.725 45.100 -0.004 0.000 0.852 203 G HN 0.753 nan 8.290 nan 0.000 0.499 204 M N 0.241 119.830 119.600 -0.020 0.000 2.492 204 M HA 0.272 4.751 4.480 -0.001 0.000 0.262 204 M C 0.497 176.757 176.300 -0.067 0.000 1.090 204 M CA 0.831 56.107 55.300 -0.041 0.000 1.110 204 M CB -0.305 32.273 32.600 -0.037 0.000 1.407 204 M HN 0.513 nan 8.290 nan 0.000 0.470 205 N N -1.670 117.003 118.700 -0.044 0.000 3.039 205 N HA 0.227 4.966 4.740 -0.001 0.000 0.257 205 N C -0.661 174.860 175.510 0.018 0.000 1.497 205 N CA -0.509 52.502 53.050 -0.065 0.000 0.861 205 N CB 0.072 38.478 38.487 -0.135 0.000 1.479 205 N HN -0.113 nan 8.380 nan 0.000 0.547 206 D N 0.135 120.557 120.400 0.036 0.000 2.104 206 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 206 D C 1.267 177.601 176.300 0.057 0.000 0.994 206 D CA 1.660 55.736 54.000 0.127 0.000 0.830 206 D CB -0.253 40.590 40.800 0.072 0.000 0.959 206 D HN 0.552 nan 8.370 nan 0.000 0.452 207 S N -0.106 115.597 115.700 0.006 0.000 2.382 207 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 207 S C 2.081 176.696 174.600 0.026 0.000 1.027 207 S CA 1.283 59.481 58.200 -0.003 0.000 0.991 207 S CB -0.249 62.952 63.200 0.002 0.000 0.823 207 S HN 0.318 nan 8.310 nan 0.000 0.469 208 T N 1.756 116.331 114.554 0.034 0.000 2.737 208 T HA -0.030 4.319 4.350 -0.001 0.000 0.265 208 T C 1.938 176.675 174.700 0.062 0.000 1.038 208 T CA 1.178 63.301 62.100 0.038 0.000 1.144 208 T CB -0.344 68.536 68.868 0.020 0.000 0.866 208 T HN 0.206 nan 8.240 nan 0.000 0.434 209 V N 1.484 121.462 119.914 0.106 0.000 2.358 209 V HA -0.076 4.043 4.120 -0.001 0.000 0.246 209 V C 2.480 178.696 176.094 0.202 0.000 1.047 209 V CA 1.288 63.687 62.300 0.164 0.000 1.035 209 V CB -0.714 31.241 31.823 0.221 0.000 0.658 209 V HN 0.405 nan 8.190 nan 0.000 0.452 210 L N 0.527 121.842 121.223 0.153 0.000 2.042 210 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 210 L C 2.657 179.571 176.870 0.074 0.000 1.076 210 L CA 1.896 56.759 54.840 0.038 0.000 0.749 210 L CB -1.133 40.836 42.059 -0.150 0.000 0.893 210 L HN 0.468 nan 8.230 nan 0.000 0.432 211 G N -0.571 108.278 108.800 0.081 0.000 2.418 211 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 211 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 211 G C 1.577 176.556 174.900 0.131 0.000 1.158 211 G CA 0.751 45.941 45.100 0.151 0.000 0.771 211 G HN 0.497 nan 8.290 nan 0.000 0.545 212 G N 0.486 109.312 108.800 0.044 0.000 2.446 212 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 212 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 212 G C 1.804 176.681 174.900 -0.039 0.000 1.168 212 G CA 1.349 46.418 45.100 -0.052 0.000 0.771 212 G HN 0.324 nan 8.290 nan 0.000 0.551 213 V N 0.982 120.930 119.914 0.058 0.000 2.295 213 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 213 V C 3.015 179.167 176.094 0.097 0.000 1.049 213 V CA 1.834 64.188 62.300 0.089 0.000 1.024 213 V CB -0.448 31.483 31.823 0.179 0.000 0.648 213 V HN 0.225 nan 8.190 nan 0.000 0.447 214 R N 0.345 120.932 120.500 0.145 0.000 2.105 214 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 214 R C 2.362 178.829 176.300 0.278 0.000 1.135 214 R CA 1.634 57.868 56.100 0.224 0.000 0.967 214 R CB -1.243 29.225 30.300 0.280 0.000 0.861 214 R HN 0.560 nan 8.270 nan 0.000 0.442 215 A N 0.799 123.681 122.820 0.104 0.000 1.902 215 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 215 A C 2.338 179.845 177.584 -0.129 0.000 1.181 215 A CA 2.211 54.075 52.037 -0.289 0.000 0.623 215 A CB -0.898 17.731 19.000 -0.619 0.000 0.818 215 A HN 0.525 nan 8.150 nan 0.000 0.443 216 T N -1.685 112.807 114.554 -0.103 0.000 2.833 216 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 216 T C 1.546 176.357 174.700 0.185 0.000 1.054 216 T CA 1.668 63.744 62.100 -0.040 0.000 1.135 216 T CB -0.451 68.302 68.868 -0.192 0.000 0.869 216 T HN 0.630 nan 8.240 nan 0.000 0.466 217 E N 1.143 121.435 120.200 0.154 0.000 2.077 217 E HA 0.023 4.372 4.350 -0.001 0.000 0.193 217 E C 2.535 179.230 176.600 0.159 0.000 0.989 217 E CA 0.926 57.429 56.400 0.170 0.000 0.800 217 E CB -0.636 29.150 29.700 0.145 0.000 0.746 217 E HN 0.687 nan 8.360 nan 0.000 0.452 218 G N 0.465 109.357 108.800 0.153 0.000 2.509 218 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 218 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 218 G C 1.282 176.247 174.900 0.109 0.000 1.124 218 G CA 0.278 45.462 45.100 0.138 0.000 0.776 218 G HN 0.066 nan 8.290 nan 0.000 0.547 219 Q N -0.154 119.732 119.800 0.143 0.000 2.201 219 Q HA 0.231 4.570 4.340 -0.001 0.000 0.217 219 Q C 1.357 177.434 176.000 0.129 0.000 0.860 219 Q CA 0.314 56.211 55.803 0.157 0.000 0.984 219 Q CB 0.567 29.440 28.738 0.225 0.000 1.095 219 Q HN 0.461 nan 8.270 nan 0.000 0.477 220 G N 1.019 109.880 108.800 0.102 0.000 2.160 220 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.251 220 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.251 220 G C -0.275 174.599 174.900 -0.043 0.000 1.008 220 G CA -0.153 44.949 45.100 0.002 0.000 0.724 220 G HN 0.274 nan 8.290 nan 0.000 0.514 221 F N 1.329 121.315 119.950 0.061 0.000 2.394 221 F HA 0.500 5.027 4.527 -0.001 0.000 0.340 221 F C 1.120 176.971 175.800 0.084 0.000 1.105 221 F CA -0.435 57.612 58.000 0.078 0.000 1.124 221 F CB 1.123 40.195 39.000 0.119 0.000 1.145 221 F HN 0.244 nan 8.300 nan 0.000 0.505 222 K N 1.919 122.459 120.400 0.233 0.000 2.107 222 K HA 0.634 4.953 4.320 -0.001 0.000 0.251 222 K C 0.701 177.440 176.600 0.232 0.000 1.012 222 K CA -0.183 56.215 56.287 0.185 0.000 0.920 222 K CB 1.137 33.715 32.500 0.129 0.000 1.033 222 K HN 0.631 nan 8.250 nan 0.000 0.478 223 A N 1.856 124.796 122.820 0.199 0.000 1.948 223 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 223 A C 2.295 180.026 177.584 0.245 0.000 1.177 223 A CA 2.186 54.349 52.037 0.210 0.000 0.636 223 A CB -1.127 17.976 19.000 0.173 0.000 0.815 223 A HN 0.922 nan 8.150 nan 0.000 0.449 224 A N -0.514 122.446 122.820 0.234 0.000 2.019 224 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 224 A C 1.462 179.314 177.584 0.447 0.000 1.164 224 A CA 1.653 53.857 52.037 0.278 0.000 0.644 224 A CB -0.339 18.795 19.000 0.224 0.000 0.805 224 A HN 0.467 nan 8.150 nan 0.000 0.449 225 D N -0.613 120.021 120.400 0.390 0.000 2.328 225 D HA 0.180 4.819 4.640 -0.001 0.000 0.221 225 D C -0.135 176.385 176.300 0.366 0.000 1.072 225 D CA 0.341 54.550 54.000 0.347 0.000 0.850 225 D CB 0.364 41.354 40.800 0.316 0.000 0.922 225 D HN 0.232 nan 8.370 nan 0.000 0.516 226 I N 1.189 122.053 120.570 0.489 0.000 2.582 226 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 226 I C -0.246 176.104 176.117 0.388 0.000 1.066 226 I CA -0.722 60.831 61.300 0.420 0.000 1.053 226 I CB 2.305 40.451 38.000 0.243 0.000 1.241 226 I HN -0.259 nan 8.210 nan 0.000 0.421 227 I N 4.268 125.035 120.570 0.329 0.000 2.468 227 I HA 0.540 4.710 4.170 -0.001 0.000 0.284 227 I C 0.097 176.254 176.117 0.066 0.000 1.038 227 I CA -0.327 61.034 61.300 0.102 0.000 1.083 227 I CB 2.236 40.164 38.000 -0.119 0.000 1.223 227 I HN 0.668 nan 8.210 nan 0.000 0.443 228 G N 7.074 115.884 108.800 0.016 0.000 2.609 228 G HA2 0.783 4.742 3.960 -0.001 0.000 0.308 228 G HA3 0.783 4.742 3.960 -0.001 0.000 0.308 228 G C -0.969 173.751 174.900 -0.299 0.000 1.369 228 G CA -0.387 44.674 45.100 -0.064 0.000 0.958 228 G HN 0.473 nan 8.290 nan 0.000 0.499 229 I N 2.717 123.134 120.570 -0.255 0.000 2.382 229 I HA 0.386 4.556 4.170 -0.001 0.000 0.285 229 I C 1.031 176.991 176.117 -0.262 0.000 1.007 229 I CA -0.657 60.441 61.300 -0.337 0.000 1.142 229 I CB 1.846 39.763 38.000 -0.138 0.000 1.289 229 I HN 0.559 nan 8.210 nan 0.000 0.453 230 G N 6.619 115.223 108.800 -0.326 0.000 2.535 230 G HA2 0.732 4.691 3.960 -0.001 0.000 0.282 230 G HA3 0.732 4.691 3.960 -0.001 0.000 0.282 230 G C -0.486 174.417 174.900 0.005 0.000 1.350 230 G CA -0.415 44.709 45.100 0.040 0.000 1.039 230 G HN 0.493 nan 8.290 nan 0.000 0.509 231 I N -0.101 120.478 120.570 0.015 0.000 2.569 231 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 231 I C -0.194 175.874 176.117 -0.081 0.000 1.088 231 I CA -0.597 60.675 61.300 -0.046 0.000 1.047 231 I CB 2.452 40.398 38.000 -0.090 0.000 1.237 231 I HN 0.584 nan 8.210 nan 0.000 0.421 232 N N 3.237 121.903 118.700 -0.056 0.000 2.470 232 N HA -0.110 4.630 4.740 -0.001 0.000 0.148 232 N C 0.874 176.479 175.510 0.158 0.000 1.661 232 N CA 1.233 54.291 53.050 0.015 0.000 3.287 232 N CB -0.770 37.691 38.487 -0.044 0.000 1.504 232 N HN 0.978 nan 8.380 nan 0.000 1.129 233 G N 0.596 109.460 108.800 0.108 0.000 4.754 233 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.222 233 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.222 233 G C 1.179 176.138 174.900 0.097 0.000 1.377 233 G CA 2.438 47.600 45.100 0.103 0.000 0.942 233 G HN 1.220 nan 8.290 nan 0.000 0.671 234 V N -0.916 119.062 119.914 0.106 0.000 2.469 234 V HA -0.014 4.106 4.120 -0.001 0.000 0.251 234 V C 2.051 178.184 176.094 0.066 0.000 1.064 234 V CA 3.039 65.388 62.300 0.081 0.000 1.066 234 V CB -0.611 31.247 31.823 0.058 0.000 0.667 234 V HN 0.399 nan 8.190 nan 0.000 0.461 235 D N 1.292 121.736 120.400 0.073 0.000 2.347 235 D HA 0.164 4.803 4.640 -0.001 0.000 0.215 235 D C 1.846 178.119 176.300 -0.046 0.000 0.976 235 D CA 1.386 55.401 54.000 0.025 0.000 0.884 235 D CB 0.027 40.842 40.800 0.025 0.000 0.915 235 D HN 0.655 nan 8.370 nan 0.000 0.526 236 A N 0.032 122.828 122.820 -0.041 0.000 2.345 236 A HA 0.156 4.475 4.320 -0.001 0.000 0.225 236 A C 2.023 179.500 177.584 -0.179 0.000 1.243 236 A CA -0.101 51.843 52.037 -0.155 0.000 0.875 236 A CB 0.054 19.089 19.000 0.058 0.000 0.929 236 A HN 0.056 nan 8.150 nan 0.000 0.502 237 V N 0.987 120.840 119.914 -0.101 0.000 2.407 237 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 237 V C 2.960 178.963 176.094 -0.152 0.000 1.055 237 V CA 2.461 64.689 62.300 -0.120 0.000 1.049 237 V CB -0.733 31.126 31.823 0.059 0.000 0.662 237 V HN 0.812 nan 8.190 nan 0.000 0.455 238 S N 0.171 115.804 115.700 -0.112 0.000 2.402 238 S HA -0.244 4.226 4.470 -0.001 0.000 0.229 238 S C 1.862 176.370 174.600 -0.152 0.000 1.021 238 S CA 1.603 59.743 58.200 -0.099 0.000 0.974 238 S CB -0.315 62.840 63.200 -0.075 0.000 0.800 238 S HN 0.637 nan 8.310 nan 0.000 0.484 239 E N 1.706 121.764 120.200 -0.236 0.000 2.072 239 E HA 0.057 4.406 4.350 -0.001 0.000 0.190 239 E C 1.878 178.355 176.600 -0.205 0.000 0.982 239 E CA 1.015 57.268 56.400 -0.245 0.000 0.803 239 E CB -0.522 28.905 29.700 -0.455 0.000 0.755 239 E HN 0.606 nan 8.360 nan 0.000 0.453 240 L N 0.155 121.181 121.223 -0.329 0.000 2.275 240 L HA -0.055 4.285 4.340 -0.001 0.000 0.215 240 L C 2.009 178.596 176.870 -0.472 0.000 1.119 240 L CA 0.913 55.444 54.840 -0.514 0.000 0.790 240 L CB -0.134 41.320 42.059 -1.009 0.000 0.919 240 L HN 0.082 nan 8.230 nan 0.000 0.443 241 S N -1.101 114.423 115.700 -0.293 0.000 2.558 241 S HA 0.041 4.510 4.470 -0.001 0.000 0.217 241 S C 0.743 175.363 174.600 0.034 0.000 0.975 241 S CA 0.122 58.331 58.200 0.015 0.000 0.912 241 S CB 0.017 63.259 63.200 0.070 0.000 0.776 241 S HN 0.310 nan 8.310 nan 0.000 0.526 242 K N 1.012 121.404 120.400 -0.014 0.000 2.336 242 K HA 0.282 4.602 4.320 -0.001 0.000 0.262 242 K C 1.403 178.025 176.600 0.036 0.000 0.992 242 K CA 0.153 56.446 56.287 0.010 0.000 0.927 242 K CB 0.241 32.739 32.500 -0.003 0.000 0.956 242 K HN 0.120 nan 8.250 nan 0.000 0.495 243 A N 2.536 125.379 122.820 0.039 0.000 1.858 243 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 243 A C 0.608 178.223 177.584 0.051 0.000 1.190 243 A CA 1.312 53.378 52.037 0.047 0.000 0.617 243 A CB -0.204 18.820 19.000 0.040 0.000 0.827 243 A HN 0.731 nan 8.150 nan 0.000 0.443 244 Q N -0.638 119.191 119.800 0.049 0.000 2.230 244 Q HA 0.574 4.914 4.340 -0.001 0.000 0.248 244 Q C -0.234 175.806 176.000 0.067 0.000 0.915 244 Q CA -0.393 55.445 55.803 0.058 0.000 0.900 244 Q CB 1.364 30.136 28.738 0.057 0.000 1.229 244 Q HN 0.470 nan 8.270 nan 0.000 0.439 245 A N 1.511 124.380 122.820 0.082 0.000 2.351 245 A HA 0.492 4.811 4.320 -0.001 0.000 0.257 245 A C 0.246 177.899 177.584 0.115 0.000 1.087 245 A CA -0.028 52.070 52.037 0.101 0.000 0.798 245 A CB 0.421 19.491 19.000 0.116 0.000 1.033 245 A HN 0.784 nan 8.150 nan 0.000 0.488 246 T N -2.046 112.592 114.554 0.140 0.000 2.742 246 T HA 0.580 4.930 4.350 -0.001 0.000 0.282 246 T C 1.130 175.951 174.700 0.201 0.000 1.025 246 T CA 0.076 62.271 62.100 0.158 0.000 1.020 246 T CB 1.070 70.026 68.868 0.147 0.000 1.317 246 T HN 1.055 nan 8.240 nan 0.000 0.538 247 G N -0.423 108.502 108.800 0.208 0.000 2.559 247 G HA2 0.050 4.009 3.960 -0.001 0.000 0.216 247 G HA3 0.050 4.009 3.960 -0.001 0.000 0.216 247 G C 0.146 175.191 174.900 0.241 0.000 1.126 247 G CA -0.086 45.146 45.100 0.220 0.000 0.778 247 G HN 0.638 nan 8.290 nan 0.000 0.543 248 F N 1.416 121.424 119.950 0.098 0.000 2.405 248 F HA 0.433 4.959 4.527 -0.001 0.000 0.358 248 F C 1.111 176.969 175.800 0.097 0.000 1.151 248 F CA -1.639 56.405 58.000 0.074 0.000 1.161 248 F CB 0.661 39.674 39.000 0.020 0.000 1.245 248 F HN 0.096 nan 8.300 nan 0.000 0.545 249 Y N 5.040 125.201 120.300 -0.232 0.000 2.337 249 Y HA 0.369 4.918 4.550 -0.001 0.000 0.293 249 Y C 0.917 176.699 175.900 -0.197 0.000 1.123 249 Y CA 0.812 58.818 58.100 -0.156 0.000 1.201 249 Y CB -0.086 38.279 38.460 -0.159 0.000 1.011 249 Y HN 0.542 nan 8.280 nan 0.000 0.545 250 G N -1.361 107.073 108.800 -0.610 0.000 2.428 250 G HA2 0.408 4.367 3.960 -0.001 0.000 0.304 250 G HA3 0.408 4.367 3.960 -0.001 0.000 0.304 250 G C -1.739 172.887 174.900 -0.458 0.000 1.303 250 G CA -0.256 44.544 45.100 -0.501 0.000 0.825 250 G HN 0.196 nan 8.290 nan 0.000 0.484 251 S N -1.393 114.204 115.700 -0.173 0.000 2.541 251 S HA 0.668 5.137 4.470 -0.001 0.000 0.271 251 S C -1.186 173.396 174.600 -0.030 0.000 1.133 251 S CA -0.645 57.520 58.200 -0.058 0.000 0.876 251 S CB 1.328 64.614 63.200 0.143 0.000 1.105 251 S HN 0.677 nan 8.310 nan 0.000 0.470 252 L N 3.655 124.867 121.223 -0.019 0.000 2.260 252 L HA 0.491 4.831 4.340 -0.001 0.000 0.289 252 L C -0.499 176.383 176.870 0.020 0.000 1.057 252 L CA -0.730 54.106 54.840 -0.007 0.000 0.811 252 L CB 1.104 43.153 42.059 -0.016 0.000 1.184 252 L HN 0.557 nan 8.230 nan 0.000 0.429 253 L N 7.896 129.137 121.223 0.031 0.000 2.268 253 L HA 0.501 4.840 4.340 -0.001 0.000 0.289 253 L C -2.327 174.573 176.870 0.050 0.000 1.064 253 L CA -1.331 53.541 54.840 0.052 0.000 0.824 253 L CB 0.560 42.645 42.059 0.043 0.000 1.202 253 L HN 0.268 nan 8.230 nan 0.000 0.433 254 P HA 0.330 nan 4.420 nan 0.000 0.341 254 P C -0.943 176.368 177.300 0.018 0.000 1.332 254 P CA -0.454 62.703 63.100 0.095 0.000 0.769 254 P CB 0.680 32.489 31.700 0.182 0.000 1.726 255 S N 0.283 115.937 115.700 -0.076 0.000 2.060 255 S HA 0.231 4.701 4.470 -0.001 0.000 0.156 255 S C -1.860 172.372 174.600 -0.613 0.000 1.690 255 S CA -0.903 57.140 58.200 -0.262 0.000 1.238 255 S CB 0.121 63.243 63.200 -0.129 0.000 1.150 255 S HN 0.387 nan 8.310 nan 0.000 0.437 256 P HA -0.163 nan 4.420 nan 0.000 0.219 256 P C 1.080 177.954 177.300 -0.710 0.000 1.146 256 P CA 1.257 63.584 63.100 -1.290 0.000 0.808 256 P CB 0.070 30.724 31.700 -1.744 0.000 0.779 257 D N 0.386 120.352 120.400 -0.723 0.000 2.097 257 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 257 D C 1.964 177.963 176.300 -0.502 0.000 0.989 257 D CA 1.011 54.359 54.000 -1.086 0.000 0.827 257 D CB -1.367 38.442 40.800 -1.652 0.000 0.966 257 D HN 0.060 nan 8.370 nan 0.000 0.456 258 V N 1.399 121.138 119.914 -0.291 0.000 2.295 258 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 258 V C 2.545 178.741 176.094 0.170 0.000 1.049 258 V CA 1.995 64.283 62.300 -0.019 0.000 1.024 258 V CB -0.953 30.887 31.823 0.028 0.000 0.648 258 V HN 0.363 nan 8.190 nan 0.000 0.447 259 H N -0.073 118.966 119.070 -0.052 0.000 2.319 259 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 259 H C 2.399 177.836 175.328 0.182 0.000 1.092 259 H CA 1.066 57.149 56.048 0.060 0.000 1.302 259 H CB -0.297 29.491 29.762 0.042 0.000 1.373 259 H HN 0.520 nan 8.280 nan 0.000 0.497 260 G N 0.044 108.997 108.800 0.254 0.000 2.404 260 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.215 260 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.215 260 G C 1.525 176.639 174.900 0.358 0.000 1.174 260 G CA 0.679 45.938 45.100 0.265 0.000 0.780 260 G HN 0.377 nan 8.290 nan 0.000 0.537 261 Y N 1.087 121.534 120.300 0.245 0.000 2.133 261 Y HA 0.005 4.554 4.550 -0.001 0.000 0.287 261 Y C 2.873 178.913 175.900 0.232 0.000 1.134 261 Y CA 2.169 60.420 58.100 0.253 0.000 1.133 261 Y CB -0.156 38.452 38.460 0.247 0.000 0.987 261 Y HN 0.161 nan 8.280 nan 0.000 0.502 262 K N -0.152 120.517 120.400 0.448 0.000 2.057 262 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 262 K C 2.332 179.063 176.600 0.218 0.000 1.049 262 K CA 1.713 58.185 56.287 0.309 0.000 0.931 262 K CB -0.292 32.329 32.500 0.203 0.000 0.714 262 K HN 0.461 nan 8.250 nan 0.000 0.440 263 S N -0.410 115.431 115.700 0.235 0.000 2.383 263 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 263 S C 2.083 176.809 174.600 0.210 0.000 1.026 263 S CA 1.501 59.814 58.200 0.189 0.000 0.981 263 S CB -0.298 63.019 63.200 0.196 0.000 0.818 263 S HN 0.187 nan 8.310 nan 0.000 0.472 264 S N 1.728 117.606 115.700 0.296 0.000 2.356 264 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 264 S C 1.954 176.661 174.600 0.178 0.000 1.032 264 S CA 1.369 59.736 58.200 0.278 0.000 1.005 264 S CB -0.517 62.926 63.200 0.404 0.000 0.867 264 S HN 0.748 nan 8.310 nan 0.000 0.449 265 E N 0.772 121.066 120.200 0.157 0.000 2.058 265 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 265 E C 2.062 178.790 176.600 0.214 0.000 0.997 265 E CA 1.133 57.639 56.400 0.177 0.000 0.801 265 E CB -0.166 29.633 29.700 0.166 0.000 0.746 265 E HN 0.460 nan 8.360 nan 0.000 0.450 266 M N 0.132 119.830 119.600 0.164 0.000 2.117 266 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 266 M C 2.386 178.783 176.300 0.161 0.000 1.065 266 M CA 0.852 56.227 55.300 0.125 0.000 1.114 266 M CB -0.173 32.464 32.600 0.061 0.000 1.361 266 M HN 0.216 nan 8.290 nan 0.000 0.408 267 L N -0.437 120.877 121.223 0.151 0.000 1.989 267 L HA -0.229 4.110 4.340 -0.001 0.000 0.211 267 L C 2.293 179.196 176.870 0.055 0.000 1.071 267 L CA 1.988 56.907 54.840 0.131 0.000 0.749 267 L CB -1.074 40.995 42.059 0.017 0.000 0.890 267 L HN 0.283 nan 8.230 nan 0.000 0.431 268 Y N 0.675 120.899 120.300 -0.127 0.000 2.053 268 Y HA -0.338 4.211 4.550 -0.001 0.000 0.277 268 Y C 2.516 178.419 175.900 0.006 0.000 1.159 268 Y CA 2.338 60.339 58.100 -0.164 0.000 1.125 268 Y CB -0.541 37.830 38.460 -0.148 0.000 0.969 268 Y HN 0.353 nan 8.280 nan 0.000 0.492 269 N N -0.411 118.366 118.700 0.128 0.000 2.094 269 N HA -0.248 4.491 4.740 -0.001 0.000 0.191 269 N C 1.566 177.108 175.510 0.054 0.000 1.023 269 N CA 1.582 54.678 53.050 0.075 0.000 0.857 269 N CB -1.032 37.550 38.487 0.158 0.000 1.013 269 N HN 0.598 nan 8.380 nan 0.000 0.426 270 W N 1.712 122.941 121.300 -0.119 0.000 2.379 270 W HA 0.004 4.663 4.660 -0.001 0.000 0.307 270 W C 2.030 178.454 176.519 -0.158 0.000 1.200 270 W CA 0.521 57.797 57.345 -0.114 0.000 1.297 270 W CB -0.696 28.705 29.460 -0.099 0.000 1.140 270 W HN -0.201 nan 8.180 nan 0.000 0.507 271 V N 0.956 120.810 119.914 -0.101 0.000 2.379 271 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 271 V C 2.405 178.343 176.094 -0.261 0.000 1.044 271 V CA 2.174 64.314 62.300 -0.266 0.000 1.036 271 V CB -1.356 30.292 31.823 -0.292 0.000 0.664 271 V HN 0.177 nan 8.190 nan 0.000 0.453 272 A N -0.099 122.487 122.820 -0.390 0.000 2.072 272 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 272 A C 1.654 179.124 177.584 -0.189 0.000 1.156 272 A CA 0.971 52.777 52.037 -0.384 0.000 0.701 272 A CB -0.014 18.448 19.000 -0.897 0.000 0.816 272 A HN 0.612 nan 8.150 nan 0.000 0.458 273 K N -0.819 119.512 120.400 -0.115 0.000 2.665 273 K HA 0.195 4.514 4.320 -0.001 0.000 0.194 273 K C -0.393 176.225 176.600 0.031 0.000 1.135 273 K CA 0.235 56.508 56.287 -0.024 0.000 1.089 273 K CB 0.441 32.940 32.500 -0.001 0.000 0.817 273 K HN 0.107 nan 8.250 nan 0.000 0.506 274 D N 1.536 121.976 120.400 0.066 0.000 2.702 274 D HA -0.169 4.470 4.640 -0.001 0.000 0.233 274 D C -0.979 175.420 176.300 0.166 0.000 1.164 274 D CA 0.515 54.616 54.000 0.168 0.000 0.638 274 D CB -0.630 40.228 40.800 0.097 0.000 1.041 274 D HN 0.070 nan 8.370 nan 0.000 0.422 275 V N 1.614 121.616 119.914 0.147 0.000 2.353 275 V HA 0.147 4.267 4.120 -0.001 0.000 0.264 275 V C 0.623 176.658 176.094 -0.098 0.000 1.049 275 V CA -0.593 61.729 62.300 0.036 0.000 0.896 275 V CB 1.402 33.243 31.823 0.030 0.000 1.025 275 V HN 0.123 nan 8.190 nan 0.000 0.475 276 E N 7.151 127.210 120.200 -0.234 0.000 2.383 276 E HA 0.172 4.522 4.350 -0.001 0.000 0.257 276 E C -2.115 174.174 176.600 -0.519 0.000 1.079 276 E CA -1.772 54.295 56.400 -0.556 0.000 0.934 276 E CB 0.611 30.132 29.700 -0.299 0.000 0.978 276 E HN 0.463 nan 8.360 nan 0.000 0.462 277 P HA 0.198 nan 4.420 nan 0.000 0.272 277 P C -2.436 174.668 177.300 -0.327 0.000 1.223 277 P CA -1.220 61.620 63.100 -0.434 0.000 0.784 277 P CB -0.289 31.145 31.700 -0.444 0.000 0.923 278 P HA 0.051 nan 4.420 nan 0.000 0.268 278 P C 0.645 177.871 177.300 -0.123 0.000 1.208 278 P CA 0.009 63.031 63.100 -0.130 0.000 0.777 278 P CB 0.570 32.218 31.700 -0.087 0.000 0.875 279 K N 0.487 120.848 120.400 -0.065 0.000 2.217 279 K HA 0.031 4.350 4.320 -0.001 0.000 0.202 279 K C 0.370 177.030 176.600 0.100 0.000 1.051 279 K CA 1.059 57.330 56.287 -0.027 0.000 0.952 279 K CB -0.201 32.293 32.500 -0.010 0.000 0.736 279 K HN 0.481 nan 8.250 nan 0.000 0.453 280 F N 0.440 120.335 119.950 -0.091 0.000 2.573 280 F HA 0.248 4.775 4.527 -0.001 0.000 0.316 280 F C -1.250 174.512 175.800 -0.064 0.000 1.148 280 F CA -0.739 57.217 58.000 -0.073 0.000 0.940 280 F CB 1.970 40.937 39.000 -0.054 0.000 1.214 280 F HN -0.347 nan 8.300 nan 0.000 0.448 281 T N 5.381 119.582 114.554 -0.589 0.000 2.833 281 T HA 0.258 4.608 4.350 -0.001 0.000 0.297 281 T C -0.992 173.237 174.700 -0.785 0.000 1.015 281 T CA -0.499 61.293 62.100 -0.514 0.000 0.963 281 T CB 1.061 69.768 68.868 -0.267 0.000 0.955 281 T HN 0.644 nan 8.240 nan 0.000 0.449 282 E N 3.179 122.949 120.200 -0.716 0.000 2.151 282 E HA 0.498 4.848 4.350 -0.001 0.000 0.275 282 E C -0.991 175.474 176.600 -0.224 0.000 0.936 282 E CA -0.683 55.386 56.400 -0.551 0.000 0.777 282 E CB 0.998 30.415 29.700 -0.472 0.000 1.108 282 E HN 0.295 nan 8.360 nan 0.000 0.401 283 V N 4.390 124.240 119.914 -0.106 0.000 2.383 283 V HA 0.120 4.240 4.120 -0.001 0.000 0.275 283 V C 1.160 177.283 176.094 0.047 0.000 1.036 283 V CA -0.106 62.201 62.300 0.013 0.000 0.889 283 V CB 1.171 33.075 31.823 0.134 0.000 0.985 283 V HN 0.933 nan 8.190 nan 0.000 0.459 284 T N -0.570 113.997 114.554 0.022 0.000 3.086 284 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 284 T C 0.349 175.066 174.700 0.030 0.000 1.074 284 T CA -0.438 61.679 62.100 0.028 0.000 0.988 284 T CB -0.237 68.638 68.868 0.012 0.000 0.988 284 T HN 0.564 nan 8.240 nan 0.000 0.530 285 D N 1.821 122.239 120.400 0.030 0.000 2.525 285 D HA 0.360 5.000 4.640 -0.001 0.000 0.235 285 D C -0.271 176.043 176.300 0.024 0.000 1.137 285 D CA 0.266 54.277 54.000 0.018 0.000 0.868 285 D CB 1.328 42.131 40.800 0.006 0.000 1.180 285 D HN 0.218 nan 8.370 nan 0.000 0.465 286 V N 2.035 121.957 119.914 0.013 0.000 3.036 286 V HA 0.469 4.589 4.120 -0.001 0.000 0.288 286 V C -1.689 174.409 176.094 0.008 0.000 1.407 286 V CA -0.661 61.648 62.300 0.015 0.000 0.983 286 V CB 2.298 34.131 31.823 0.017 0.000 1.128 286 V HN 0.341 nan 8.190 nan 0.000 0.439 287 V N 6.847 126.766 119.914 0.008 0.000 2.808 287 V HA 0.690 4.809 4.120 -0.001 0.000 0.308 287 V C -1.249 174.848 176.094 0.005 0.000 1.099 287 V CA -0.686 61.618 62.300 0.006 0.000 0.920 287 V CB 1.992 33.817 31.823 0.004 0.000 1.014 287 V HN 1.148 nan 8.190 nan 0.000 0.425 288 L N 7.973 129.195 121.223 -0.000 0.000 2.281 288 L HA 0.647 4.986 4.340 -0.001 0.000 0.285 288 L C -0.265 176.596 176.870 -0.016 0.000 1.074 288 L CA 0.330 55.162 54.840 -0.014 0.000 0.817 288 L CB 0.872 42.923 42.059 -0.013 0.000 1.168 288 L HN 0.666 nan 8.230 nan 0.000 0.434 289 I N 2.503 123.062 120.570 -0.020 0.000 2.441 289 I HA 0.820 4.989 4.170 -0.001 0.000 0.295 289 I C -0.031 176.045 176.117 -0.068 0.000 0.994 289 I CA -0.222 61.087 61.300 0.014 0.000 1.144 289 I CB 1.884 39.940 38.000 0.093 0.000 1.314 289 I HN 0.713 nan 8.210 nan 0.000 0.445 290 T N 1.515 116.036 114.554 -0.055 0.000 2.742 290 T HA 0.497 4.846 4.350 -0.001 0.000 0.282 290 T C 0.863 175.576 174.700 0.021 0.000 1.025 290 T CA -0.872 61.115 62.100 -0.187 0.000 1.020 290 T CB 1.728 70.366 68.868 -0.384 0.000 1.317 290 T HN 0.692 nan 8.240 nan 0.000 0.538 291 R N 0.192 120.680 120.500 -0.020 0.000 2.120 291 R HA -0.061 4.279 4.340 -0.001 0.000 0.234 291 R C 1.604 178.067 176.300 0.272 0.000 1.123 291 R CA 1.830 58.024 56.100 0.157 0.000 0.975 291 R CB -0.366 29.986 30.300 0.086 0.000 0.866 291 R HN 0.625 nan 8.270 nan 0.000 0.446 292 D N 0.312 120.789 120.400 0.127 0.000 2.144 292 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 292 D C 1.047 177.383 176.300 0.059 0.000 0.978 292 D CA 1.184 55.235 54.000 0.084 0.000 0.833 292 D CB -0.125 40.702 40.800 0.046 0.000 0.961 292 D HN 0.375 nan 8.370 nan 0.000 0.470 293 N N 0.130 118.877 118.700 0.078 0.000 2.170 293 N HA -0.046 4.694 4.740 -0.001 0.000 0.222 293 N C 1.325 176.850 175.510 0.025 0.000 1.218 293 N CA -0.305 52.756 53.050 0.018 0.000 0.889 293 N CB -0.750 37.746 38.487 0.014 0.000 1.083 293 N HN 0.185 nan 8.380 nan 0.000 0.520 294 F N 1.607 121.543 119.950 -0.023 0.000 2.126 294 F HA 0.132 4.659 4.527 -0.001 0.000 0.299 294 F C 1.779 177.575 175.800 -0.006 0.000 1.096 294 F CA 0.944 58.937 58.000 -0.013 0.000 1.255 294 F CB -0.442 38.555 39.000 -0.005 0.000 0.997 294 F HN -0.134 nan 8.300 nan 0.000 0.479 295 K N 0.714 120.599 120.400 -0.858 0.000 2.032 295 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 295 K C 2.021 178.482 176.600 -0.230 0.000 1.048 295 K CA 2.055 58.010 56.287 -0.554 0.000 0.927 295 K CB -0.476 31.670 32.500 -0.590 0.000 0.712 295 K HN 0.497 nan 8.250 nan 0.000 0.441 296 E N 0.665 120.753 120.200 -0.187 0.000 2.058 296 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 296 E C 2.067 178.633 176.600 -0.058 0.000 0.997 296 E CA 1.023 57.364 56.400 -0.099 0.000 0.801 296 E CB 0.053 29.710 29.700 -0.072 0.000 0.746 296 E HN 0.237 nan 8.360 nan 0.000 0.450 297 E N 0.693 120.869 120.200 -0.040 0.000 2.077 297 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 297 E C 2.310 178.908 176.600 -0.003 0.000 0.989 297 E CA 0.739 57.134 56.400 -0.008 0.000 0.800 297 E CB -0.212 29.499 29.700 0.018 0.000 0.746 297 E HN 0.310 nan 8.360 nan 0.000 0.452 298 L N 0.603 121.830 121.223 0.007 0.000 2.093 298 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 298 L C 2.392 179.264 176.870 0.003 0.000 1.085 298 L CA 1.066 55.918 54.840 0.019 0.000 0.755 298 L CB -0.267 41.823 42.059 0.052 0.000 0.904 298 L HN 0.038 nan 8.230 nan 0.000 0.435 299 E N 0.122 120.311 120.200 -0.019 0.000 2.077 299 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 299 E C 2.163 178.756 176.600 -0.011 0.000 0.989 299 E CA 0.952 57.341 56.400 -0.018 0.000 0.800 299 E CB -0.012 29.665 29.700 -0.038 0.000 0.746 299 E HN 0.136 nan 8.360 nan 0.000 0.452 300 K N 0.354 120.744 120.400 -0.018 0.000 2.211 300 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 300 K C 1.378 177.969 176.600 -0.015 0.000 1.047 300 K CA 0.932 57.209 56.287 -0.017 0.000 0.935 300 K CB 0.066 32.555 32.500 -0.020 0.000 0.728 300 K HN -0.030 nan 8.250 nan 0.000 0.452 301 K N -0.910 119.482 120.400 -0.014 0.000 2.372 301 K HA 0.018 4.337 4.320 -0.001 0.000 0.200 301 K C 0.538 177.140 176.600 0.003 0.000 1.022 301 K CA 0.516 56.786 56.287 -0.028 0.000 1.125 301 K CB 0.646 33.114 32.500 -0.054 0.000 0.855 301 K HN 0.337 nan 8.250 nan 0.000 0.524 302 G N 1.464 110.285 108.800 0.035 0.000 2.184 302 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.264 302 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.264 302 G C 0.332 175.315 174.900 0.138 0.000 0.975 302 G CA 0.213 45.370 45.100 0.095 0.000 0.642 302 G HN 0.291 nan 8.290 nan 0.000 0.536 303 L N 1.562 122.839 121.223 0.091 0.000 2.928 303 L HA 0.485 4.825 4.340 -0.001 0.000 0.236 303 L C 1.668 178.577 176.870 0.065 0.000 1.290 303 L CA -0.264 54.637 54.840 0.101 0.000 1.099 303 L CB -0.156 41.939 42.059 0.059 0.000 1.437 303 L HN 0.251 nan 8.230 nan 0.000 0.493 304 G N 0.500 109.330 108.800 0.049 0.000 2.138 304 G HA2 0.318 4.277 3.960 -0.001 0.000 0.244 304 G HA3 0.318 4.277 3.960 -0.001 0.000 0.244 304 G C 0.504 175.419 174.900 0.025 0.000 1.166 304 G CA 0.645 45.760 45.100 0.024 0.000 0.902 304 G HN 0.555 nan 8.290 nan 0.000 0.460 305 G N 0.385 109.194 108.800 0.015 0.000 2.400 305 G HA2 0.594 4.554 3.960 -0.001 0.000 0.199 305 G HA3 0.594 4.554 3.960 -0.001 0.000 0.199 305 G C 0.023 174.940 174.900 0.028 0.000 1.383 305 G CA 0.200 45.312 45.100 0.021 0.000 1.117 305 G HN 1.910 nan 8.290 nan 0.000 0.621 306 K N 0.000 120.403 120.400 0.005 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.285 56.287 -0.004 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