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 3grj_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.494 177.584 -0.149 0.000 1.274 4 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 4 A CB 0.000 18.921 19.000 -0.131 0.000 0.831 5 P HA 0.009 nan 4.420 nan 0.000 0.266 5 P C 0.787 177.977 177.300 -0.183 0.000 1.186 5 P CA -0.006 62.961 63.100 -0.221 0.000 0.767 5 P CB 0.581 32.079 31.700 -0.337 0.000 0.820 6 Q N 2.584 122.315 119.800 -0.114 0.000 2.119 6 Q HA -0.240 4.100 4.340 0.001 0.000 0.201 6 Q C 1.755 177.703 176.000 -0.087 0.000 0.972 6 Q CA 2.018 57.778 55.803 -0.072 0.000 0.847 6 Q CB -0.047 28.665 28.738 -0.043 0.000 0.903 6 Q HN 0.686 nan 8.270 nan 0.000 0.433 7 Q N -0.499 119.224 119.800 -0.129 0.000 2.226 7 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 7 Q C 1.928 177.829 176.000 -0.165 0.000 0.975 7 Q CA 1.556 57.279 55.803 -0.133 0.000 0.866 7 Q CB -0.318 28.336 28.738 -0.140 0.000 0.915 7 Q HN 0.453 nan 8.270 nan 0.000 0.440 8 I N 1.014 121.443 120.570 -0.235 0.000 2.277 8 I HA -0.165 4.006 4.170 0.001 0.000 0.243 8 I C 1.774 177.835 176.117 -0.093 0.000 1.094 8 I CA 0.599 61.773 61.300 -0.210 0.000 1.393 8 I CB -0.393 37.411 38.000 -0.326 0.000 1.078 8 I HN 0.202 nan 8.210 nan 0.000 0.417 9 N N 0.973 119.670 118.700 -0.005 0.000 2.149 9 N HA -0.232 4.509 4.740 0.001 0.000 0.188 9 N C 1.498 177.034 175.510 0.043 0.000 1.019 9 N CA 1.691 54.791 53.050 0.083 0.000 0.857 9 N CB -0.456 38.083 38.487 0.086 0.000 0.997 9 N HN 0.376 nan 8.380 nan 0.000 0.426 10 D N 0.262 120.670 120.400 0.013 0.000 2.077 10 D HA -0.073 4.568 4.640 0.001 0.000 0.196 10 D C 1.892 178.205 176.300 0.022 0.000 0.986 10 D CA 0.503 54.526 54.000 0.039 0.000 0.829 10 D CB -0.207 40.598 40.800 0.009 0.000 0.983 10 D HN 0.055 nan 8.370 nan 0.000 0.453 11 I N -0.070 120.481 120.570 -0.032 0.000 2.286 11 I HA -0.187 3.984 4.170 0.001 0.000 0.248 11 I C 2.125 178.209 176.117 -0.055 0.000 1.115 11 I CA 0.914 62.187 61.300 -0.044 0.000 1.392 11 I CB -0.253 37.710 38.000 -0.060 0.000 1.065 11 I HN -0.003 nan 8.210 nan 0.000 0.418 12 V N -0.006 119.838 119.914 -0.117 0.000 2.270 12 V HA -0.318 3.803 4.120 0.001 0.000 0.245 12 V C 2.537 178.653 176.094 0.036 0.000 1.043 12 V CA 2.237 64.437 62.300 -0.167 0.000 1.014 12 V CB -1.089 30.347 31.823 -0.645 0.000 0.645 12 V HN 0.528 nan 8.190 nan 0.000 0.447 13 H N 0.842 119.910 119.070 -0.002 0.000 2.352 13 H HA -0.120 4.436 4.556 0.001 0.000 0.299 13 H C 2.424 177.781 175.328 0.048 0.000 1.097 13 H CA 2.009 58.118 56.048 0.102 0.000 1.311 13 H CB -0.125 29.694 29.762 0.095 0.000 1.377 13 H HN 0.269 nan 8.280 nan 0.000 0.504 14 R N -1.186 119.279 120.500 -0.058 0.000 2.148 14 R HA -0.028 4.313 4.340 0.001 0.000 0.223 14 R C 1.809 178.050 176.300 -0.100 0.000 1.088 14 R CA 1.556 57.578 56.100 -0.129 0.000 0.985 14 R CB 0.189 30.451 30.300 -0.062 0.000 0.880 14 R HN 0.341 nan 8.270 nan 0.000 0.451 15 T N 0.446 114.960 114.554 -0.067 0.000 2.988 15 T HA 0.119 4.469 4.350 0.001 0.000 0.240 15 T C 1.755 176.393 174.700 -0.103 0.000 1.014 15 T CA 0.335 62.401 62.100 -0.056 0.000 1.155 15 T CB 0.211 69.067 68.868 -0.018 0.000 0.872 15 T HN -0.031 nan 8.240 nan 0.000 0.440 16 I N 2.022 122.504 120.570 -0.147 0.000 2.277 16 I HA -0.053 4.118 4.170 0.001 0.000 0.243 16 I C 2.596 178.438 176.117 -0.458 0.000 1.094 16 I CA 1.332 62.441 61.300 -0.319 0.000 1.393 16 I CB -1.800 35.911 38.000 -0.482 0.000 1.078 16 I HN 0.255 nan 8.210 nan 0.000 0.417 17 T N 2.269 116.624 114.554 -0.332 0.000 2.684 17 T HA -0.090 4.261 4.350 0.001 0.000 0.267 17 T C -0.306 174.255 174.700 -0.232 0.000 1.036 17 T CA 1.645 63.578 62.100 -0.277 0.000 1.148 17 T CB -1.443 67.488 68.868 0.104 0.000 0.863 17 T HN 0.242 nan 8.240 nan 0.000 0.436 18 P HA 0.016 nan 4.420 nan 0.000 0.216 18 P C 1.725 178.930 177.300 -0.159 0.000 1.153 18 P CA 0.464 63.477 63.100 -0.146 0.000 0.848 18 P CB -0.228 31.401 31.700 -0.119 0.000 0.787 19 L N -0.545 120.567 121.223 -0.184 0.000 2.043 19 L HA -0.187 4.154 4.340 0.001 0.000 0.212 19 L C 2.160 178.869 176.870 -0.268 0.000 1.075 19 L CA 1.874 56.597 54.840 -0.194 0.000 0.752 19 L CB -1.131 40.818 42.059 -0.184 0.000 0.891 19 L HN -0.140 nan 8.230 nan 0.000 0.432 20 I N -0.651 119.720 120.570 -0.332 0.000 2.179 20 I HA -0.242 3.928 4.170 0.001 0.000 0.242 20 I C 2.509 178.502 176.117 -0.207 0.000 1.088 20 I CA 1.099 62.205 61.300 -0.324 0.000 1.357 20 I CB -0.564 37.196 38.000 -0.400 0.000 1.051 20 I HN 0.315 nan 8.210 nan 0.000 0.409 21 E N 0.916 121.018 120.200 -0.163 0.000 2.023 21 E HA -0.266 4.084 4.350 0.001 0.000 0.196 21 E C 2.159 178.702 176.600 -0.094 0.000 1.003 21 E CA 1.506 57.844 56.400 -0.104 0.000 0.809 21 E CB -0.547 29.106 29.700 -0.078 0.000 0.755 21 E HN 0.580 nan 8.360 nan 0.000 0.449 22 Q N 0.191 119.931 119.800 -0.099 0.000 2.112 22 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 22 Q C 1.986 177.942 176.000 -0.073 0.000 0.987 22 Q CA 1.352 57.110 55.803 -0.075 0.000 0.858 22 Q CB -0.030 28.668 28.738 -0.067 0.000 0.905 22 Q HN 0.240 nan 8.270 nan 0.000 0.420 23 Q N -0.055 119.674 119.800 -0.118 0.000 2.392 23 Q HA 0.082 4.423 4.340 0.001 0.000 0.203 23 Q C -0.155 175.789 176.000 -0.094 0.000 0.917 23 Q CA 0.234 55.972 55.803 -0.109 0.000 0.939 23 Q CB 0.691 29.297 28.738 -0.221 0.000 1.063 23 Q HN 0.297 nan 8.270 nan 0.000 0.516 24 K N 0.575 120.916 120.400 -0.100 0.000 3.167 24 K HA -0.153 4.168 4.320 0.001 0.000 0.272 24 K C -0.559 175.997 176.600 -0.074 0.000 1.137 24 K CA 0.161 56.405 56.287 -0.072 0.000 0.800 24 K CB -1.927 30.549 32.500 -0.040 0.000 1.253 24 K HN 0.232 nan 8.250 nan 0.000 0.497 25 I N 1.107 121.608 120.570 -0.116 0.000 2.505 25 I HA -0.004 4.167 4.170 0.001 0.000 0.287 25 I C -0.926 175.168 176.117 -0.038 0.000 1.104 25 I CA -1.898 59.348 61.300 -0.089 0.000 1.387 25 I CB 0.635 38.522 38.000 -0.188 0.000 1.404 25 I HN -0.010 nan 8.210 nan 0.000 0.528 26 P HA -0.070 nan 4.420 nan 0.000 0.215 26 P C 0.437 177.787 177.300 0.083 0.000 1.157 26 P CA 0.659 63.752 63.100 -0.013 0.000 0.868 26 P CB 0.248 31.883 31.700 -0.109 0.000 0.788 27 G N -1.887 107.025 108.800 0.187 0.000 2.720 27 G HA2 0.673 4.634 3.960 0.001 0.000 0.295 27 G HA3 0.673 4.634 3.960 0.001 0.000 0.295 27 G C -1.979 173.176 174.900 0.426 0.000 1.437 27 G CA -0.372 44.911 45.100 0.306 0.000 0.886 27 G HN 0.055 nan 8.290 nan 0.000 0.509 28 M N 0.736 120.638 119.600 0.502 0.000 2.426 28 M HA 0.671 5.152 4.480 0.001 0.000 0.289 28 M C -1.404 175.231 176.300 0.558 0.000 1.168 28 M CA -0.499 55.073 55.300 0.455 0.000 0.933 28 M CB 2.103 34.855 32.600 0.254 0.000 1.750 28 M HN 1.126 nan 8.290 nan 0.000 0.494 29 A N 3.172 126.167 122.820 0.292 0.000 2.374 29 A HA 0.941 5.262 4.320 0.001 0.000 0.317 29 A C -1.624 176.176 177.584 0.360 0.000 1.094 29 A CA -0.637 51.606 52.037 0.344 0.000 0.765 29 A CB 1.842 20.979 19.000 0.229 0.000 1.268 29 A HN 0.646 nan 8.150 nan 0.000 0.438 30 V N 0.470 120.693 119.914 0.516 0.000 2.808 30 V HA 0.734 4.855 4.120 0.001 0.000 0.308 30 V C -0.021 176.381 176.094 0.513 0.000 1.099 30 V CA -0.229 62.371 62.300 0.500 0.000 0.920 30 V CB 1.825 34.002 31.823 0.590 0.000 1.014 30 V HN 1.441 nan 8.190 nan 0.000 0.425 31 A N 3.856 126.885 122.820 0.349 0.000 2.342 31 A HA 0.921 5.242 4.320 0.001 0.000 0.323 31 A C -1.091 176.615 177.584 0.203 0.000 1.125 31 A CA -0.598 51.538 52.037 0.164 0.000 0.785 31 A CB 1.805 20.822 19.000 0.027 0.000 1.221 31 A HN 0.714 nan 8.150 nan 0.000 0.463 32 V N 3.995 124.051 119.914 0.237 0.000 2.448 32 V HA 0.324 4.445 4.120 0.001 0.000 0.295 32 V C -0.545 175.673 176.094 0.207 0.000 1.025 32 V CA -0.519 61.928 62.300 0.244 0.000 0.859 32 V CB 1.513 33.532 31.823 0.328 0.000 0.988 32 V HN 0.715 nan 8.190 nan 0.000 0.431 33 I N 5.299 125.944 120.570 0.125 0.000 2.312 33 I HA 0.313 4.484 4.170 0.001 0.000 0.291 33 I C -0.677 175.556 176.117 0.193 0.000 1.031 33 I CA -0.286 61.067 61.300 0.088 0.000 1.293 33 I CB 0.468 38.448 38.000 -0.034 0.000 1.403 33 I HN 0.648 nan 8.210 nan 0.000 0.484 34 Y N 6.186 126.580 120.300 0.155 0.000 2.331 34 Y HA 0.263 4.814 4.550 0.001 0.000 0.334 34 Y C 0.467 176.430 175.900 0.103 0.000 0.960 34 Y CA -0.631 57.551 58.100 0.137 0.000 1.130 34 Y CB 1.099 39.666 38.460 0.178 0.000 1.164 34 Y HN 0.665 nan 8.280 nan 0.000 0.458 35 Q N 4.615 124.147 119.800 -0.447 0.000 2.435 35 Q HA -0.278 4.063 4.340 0.001 0.000 0.312 35 Q C 1.117 177.030 176.000 -0.144 0.000 1.333 35 Q CA 1.123 56.724 55.803 -0.337 0.000 0.883 35 Q CB -1.755 26.746 28.738 -0.394 0.000 1.170 35 Q HN 1.366 nan 8.270 nan 0.000 0.443 36 G N -0.611 108.119 108.800 -0.115 0.000 2.205 36 G HA2 -0.340 3.621 3.960 0.001 0.000 0.261 36 G HA3 -0.340 3.621 3.960 0.001 0.000 0.261 36 G C 0.052 174.904 174.900 -0.081 0.000 0.980 36 G CA 0.687 45.727 45.100 -0.099 0.000 0.632 36 G HN 0.309 nan 8.290 nan 0.000 0.533 37 K N 1.352 121.728 120.400 -0.041 0.000 2.206 37 K HA 0.500 4.821 4.320 0.001 0.000 0.264 37 K C -2.788 173.615 176.600 -0.328 0.000 0.967 37 K CA -1.948 54.249 56.287 -0.151 0.000 0.844 37 K CB 2.486 34.909 32.500 -0.129 0.000 1.099 37 K HN 0.040 nan 8.250 nan 0.000 0.441 38 P HA 0.190 nan 4.420 nan 0.000 0.284 38 P C -1.411 175.275 177.300 -1.024 0.000 1.253 38 P CA -0.242 62.515 63.100 -0.571 0.000 0.800 38 P CB 0.388 31.831 31.700 -0.428 0.000 0.961 39 Y N 1.111 121.127 120.300 -0.474 0.000 2.406 39 Y HA 0.488 5.038 4.550 0.001 0.000 0.340 39 Y C -0.263 175.170 175.900 -0.779 0.000 0.975 39 Y CA -0.518 57.287 58.100 -0.492 0.000 1.056 39 Y CB 1.667 40.032 38.460 -0.158 0.000 1.210 39 Y HN 0.298 nan 8.280 nan 0.000 0.448 40 Y N 2.390 122.389 120.300 -0.502 0.000 2.468 40 Y HA 0.725 5.276 4.550 0.003 0.000 0.342 40 Y C -1.035 174.330 175.900 -0.892 0.000 1.021 40 Y CA -1.511 56.318 58.100 -0.451 0.000 1.079 40 Y CB 1.535 39.874 38.460 -0.201 0.000 1.226 40 Y HN 0.392 nan 8.280 nan 0.000 0.460 41 F N 0.067 120.086 119.950 0.114 0.000 2.596 41 F HA 0.570 5.098 4.527 0.001 0.000 0.311 41 F C -0.141 175.454 175.800 -0.341 0.000 1.116 41 F CA -0.778 57.080 58.000 -0.237 0.000 0.957 41 F CB 2.439 41.322 39.000 -0.196 0.000 1.250 41 F HN 0.282 nan 8.300 nan 0.000 0.444 42 T N 2.521 116.774 114.554 -0.501 0.000 2.906 42 T HA 0.627 4.978 4.350 0.001 0.000 0.295 42 T C -1.950 172.479 174.700 -0.453 0.000 1.061 42 T CA -0.476 61.491 62.100 -0.221 0.000 1.000 42 T CB 1.224 70.074 68.868 -0.030 0.000 1.103 42 T HN 0.522 nan 8.240 nan 0.000 0.486 43 W N 1.873 123.262 121.300 0.148 0.000 3.425 43 W HA 0.462 5.123 4.660 0.001 0.000 0.318 43 W C 0.589 177.133 176.519 0.042 0.000 1.201 43 W CA -0.310 57.084 57.345 0.081 0.000 1.212 43 W CB 1.233 30.740 29.460 0.078 0.000 1.355 43 W HN 1.208 nan 8.180 nan 0.000 0.515 44 G N 1.778 110.648 108.800 0.117 0.000 2.562 44 G HA2 -0.300 3.661 3.960 0.001 0.000 0.250 44 G HA3 -0.300 3.661 3.960 0.001 0.000 0.250 44 G C -1.489 173.353 174.900 -0.097 0.000 1.269 44 G CA -0.320 44.701 45.100 -0.132 0.000 0.919 44 G HN 0.544 nan 8.290 nan 0.000 0.574 45 Y N 0.504 120.894 120.300 0.149 0.000 2.352 45 Y HA 0.545 5.096 4.550 0.002 0.000 0.339 45 Y C 1.429 177.437 175.900 0.180 0.000 0.992 45 Y CA -0.394 57.785 58.100 0.133 0.000 1.100 45 Y CB 1.879 40.382 38.460 0.071 0.000 1.192 45 Y HN 0.822 nan 8.280 nan 0.000 0.458 46 A N 1.442 124.472 122.820 0.349 0.000 1.898 46 A HA -0.127 4.194 4.320 0.001 0.000 0.216 46 A C 0.409 178.203 177.584 0.350 0.000 1.181 46 A CA 1.749 53.935 52.037 0.249 0.000 0.620 46 A CB -0.068 19.018 19.000 0.143 0.000 0.819 46 A HN 0.689 nan 8.150 nan 0.000 0.442 47 D N -1.670 118.929 120.400 0.332 0.000 2.575 47 D HA 0.459 5.100 4.640 0.001 0.000 0.250 47 D C 0.552 176.918 176.300 0.109 0.000 1.279 47 D CA -0.488 53.717 54.000 0.342 0.000 0.925 47 D CB 0.909 41.893 40.800 0.305 0.000 1.261 47 D HN 0.121 nan 8.370 nan 0.000 0.567 48 I N 2.500 123.129 120.570 0.099 0.000 2.162 48 I HA -0.141 4.030 4.170 0.001 0.000 0.238 48 I C 2.528 178.509 176.117 -0.227 0.000 1.076 48 I CA 1.061 62.270 61.300 -0.152 0.000 1.353 48 I CB -0.191 37.667 38.000 -0.238 0.000 1.063 48 I HN 0.500 nan 8.210 nan 0.000 0.408 49 A N 1.141 123.892 122.820 -0.114 0.000 1.870 49 A HA -0.295 4.026 4.320 0.001 0.000 0.219 49 A C 2.216 179.715 177.584 -0.142 0.000 1.224 49 A CA 2.132 54.097 52.037 -0.119 0.000 0.650 49 A CB -0.728 18.209 19.000 -0.106 0.000 0.836 49 A HN 0.366 nan 8.150 nan 0.000 0.454 50 K N -0.667 119.665 120.400 -0.113 0.000 2.555 50 K HA 0.011 4.332 4.320 0.001 0.000 0.193 50 K C -0.212 176.277 176.600 -0.184 0.000 1.032 50 K CA 0.616 56.844 56.287 -0.099 0.000 1.004 50 K CB -0.070 32.417 32.500 -0.022 0.000 0.804 50 K HN 0.506 nan 8.250 nan 0.000 0.496 51 K N 1.047 121.207 120.400 -0.401 0.000 3.071 51 K HA -0.217 4.104 4.320 0.001 0.000 0.262 51 K C -0.392 175.987 176.600 -0.369 0.000 0.977 51 K CA 0.345 56.126 56.287 -0.842 0.000 0.721 51 K CB -1.107 31.035 32.500 -0.596 0.000 1.293 51 K HN 0.115 nan 8.250 nan 0.000 0.475 52 Q N 0.763 120.487 119.800 -0.127 0.000 2.293 52 Q HA 0.181 4.521 4.340 0.001 0.000 0.263 52 Q C -2.321 173.834 176.000 0.258 0.000 1.002 52 Q CA -2.009 53.842 55.803 0.080 0.000 0.910 52 Q CB 0.867 29.662 28.738 0.096 0.000 1.185 52 Q HN 0.059 nan 8.270 nan 0.000 0.401 53 P HA 0.106 nan 4.420 nan 0.000 0.284 53 P C -0.815 176.620 177.300 0.225 0.000 1.258 53 P CA -0.477 62.814 63.100 0.319 0.000 0.824 53 P CB 0.915 32.750 31.700 0.225 0.000 1.038 54 V N 2.224 122.283 119.914 0.241 0.000 2.585 54 V HA 0.209 4.330 4.120 0.001 0.000 0.296 54 V C 1.304 177.511 176.094 0.187 0.000 1.035 54 V CA 0.818 63.272 62.300 0.257 0.000 1.084 54 V CB 0.002 32.065 31.823 0.400 0.000 0.953 54 V HN 0.884 nan 8.190 nan 0.000 0.483 55 T N 1.523 116.173 114.554 0.160 0.000 2.773 55 T HA 0.360 4.711 4.350 0.001 0.000 0.278 55 T C 0.514 175.262 174.700 0.080 0.000 1.011 55 T CA -0.685 61.466 62.100 0.085 0.000 1.014 55 T CB 1.578 70.467 68.868 0.035 0.000 1.293 55 T HN 0.413 nan 8.240 nan 0.000 0.554 56 Q N -0.394 119.392 119.800 -0.024 0.000 2.437 56 Q HA -0.005 4.336 4.340 0.001 0.000 0.210 56 Q C 1.526 177.478 176.000 -0.079 0.000 0.972 56 Q CA 1.167 56.907 55.803 -0.105 0.000 0.903 56 Q CB -0.136 28.439 28.738 -0.272 0.000 0.967 56 Q HN 0.588 nan 8.270 nan 0.000 0.486 57 Q N -0.888 118.878 119.800 -0.058 0.000 2.282 57 Q HA 0.099 4.440 4.340 0.001 0.000 0.206 57 Q C -0.298 175.694 176.000 -0.013 0.000 0.878 57 Q CA 0.169 55.909 55.803 -0.105 0.000 0.944 57 Q CB 1.108 29.755 28.738 -0.152 0.000 1.100 57 Q HN 0.048 nan 8.270 nan 0.000 0.509 58 T N 1.315 115.915 114.554 0.077 0.000 2.834 58 T HA 0.258 4.609 4.350 0.001 0.000 0.298 58 T C -0.278 174.493 174.700 0.119 0.000 0.966 58 T CA -0.086 62.057 62.100 0.073 0.000 1.141 58 T CB 0.292 69.205 68.868 0.075 0.000 0.905 58 T HN 0.050 nan 8.240 nan 0.000 0.535 59 L N 4.338 125.580 121.223 0.031 0.000 2.276 59 L HA 0.522 4.863 4.340 0.001 0.000 0.286 59 L C -0.356 176.521 176.870 0.011 0.000 1.061 59 L CA -0.328 54.553 54.840 0.068 0.000 0.807 59 L CB 0.381 42.403 42.059 -0.060 0.000 1.177 59 L HN 0.518 nan 8.230 nan 0.000 0.429 60 F N 0.464 120.470 119.950 0.093 0.000 2.507 60 F HA 0.420 4.948 4.527 0.003 0.000 0.327 60 F C 0.503 176.110 175.800 -0.321 0.000 1.068 60 F CA -0.893 57.124 58.000 0.029 0.000 0.965 60 F CB 1.279 40.434 39.000 0.257 0.000 1.192 60 F HN 0.412 nan 8.300 nan 0.000 0.476 61 E N 2.671 122.389 120.200 -0.804 0.000 2.259 61 E HA 0.177 4.528 4.350 0.001 0.000 0.281 61 E C 0.442 176.973 176.600 -0.115 0.000 1.037 61 E CA -0.082 56.018 56.400 -0.499 0.000 0.854 61 E CB 0.900 30.219 29.700 -0.635 0.000 1.051 61 E HN 0.603 nan 8.360 nan 0.000 0.409 62 L N 2.766 124.003 121.223 0.022 0.000 2.418 62 L HA 0.064 4.404 4.340 0.001 0.000 0.218 62 L C 1.488 178.466 176.870 0.181 0.000 1.125 62 L CA 0.483 55.406 54.840 0.138 0.000 0.835 62 L CB -0.929 41.219 42.059 0.149 0.000 0.953 62 L HN 0.913 nan 8.230 nan 0.000 0.454 63 G N 0.677 109.584 108.800 0.178 0.000 2.611 63 G HA2 -0.394 3.567 3.960 0.001 0.000 0.301 63 G HA3 -0.394 3.567 3.960 0.001 0.000 0.301 63 G C 0.867 175.919 174.900 0.253 0.000 1.233 63 G CA 0.493 45.732 45.100 0.233 0.000 0.993 63 G HN 0.239 nan 8.290 nan 0.000 0.553 64 S N -0.072 115.775 115.700 0.245 0.000 2.515 64 S HA 0.104 4.575 4.470 0.001 0.000 0.231 64 S C 2.343 177.072 174.600 0.215 0.000 0.987 64 S CA 1.139 59.498 58.200 0.266 0.000 0.936 64 S CB 0.098 63.492 63.200 0.323 0.000 0.766 64 S HN 0.701 nan 8.310 nan 0.000 0.528 65 V N 2.021 122.048 119.914 0.189 0.000 2.688 65 V HA -0.175 3.946 4.120 0.001 0.000 0.256 65 V C 2.184 178.370 176.094 0.153 0.000 1.084 65 V CA 1.578 63.959 62.300 0.135 0.000 1.103 65 V CB -0.885 31.044 31.823 0.177 0.000 0.688 65 V HN 0.469 nan 8.190 nan 0.000 0.480 66 S N -0.323 115.519 115.700 0.237 0.000 2.402 66 S HA -0.256 4.215 4.470 0.001 0.000 0.233 66 S C 1.902 176.667 174.600 0.274 0.000 1.030 66 S CA 1.388 59.780 58.200 0.319 0.000 1.003 66 S CB -0.302 63.024 63.200 0.209 0.000 0.813 66 S HN 0.646 nan 8.310 nan 0.000 0.477 67 K N 0.859 121.363 120.400 0.173 0.000 2.211 67 K HA -0.127 4.194 4.320 0.001 0.000 0.204 67 K C 2.474 179.091 176.600 0.027 0.000 1.047 67 K CA 1.639 58.005 56.287 0.132 0.000 0.935 67 K CB -0.560 32.036 32.500 0.160 0.000 0.728 67 K HN 0.652 nan 8.250 nan 0.000 0.452 68 T N -1.218 113.238 114.554 -0.163 0.000 2.867 68 T HA -0.101 4.250 4.350 0.001 0.000 0.268 68 T C 1.745 176.409 174.700 -0.061 0.000 1.057 68 T CA 0.792 62.623 62.100 -0.449 0.000 1.136 68 T CB -0.342 67.804 68.868 -1.203 0.000 0.874 68 T HN 0.028 nan 8.240 nan 0.000 0.466 69 F N 2.168 122.156 119.950 0.063 0.000 2.163 69 F HA 0.062 4.592 4.527 0.004 0.000 0.297 69 F C 3.025 178.893 175.800 0.114 0.000 1.094 69 F CA 1.286 59.301 58.000 0.025 0.000 1.290 69 F CB -1.235 37.679 39.000 -0.143 0.000 1.017 69 F HN 0.122 nan 8.300 nan 0.000 0.483 70 T N -0.361 114.403 114.554 0.350 0.000 2.720 70 T HA -0.159 4.192 4.350 0.001 0.000 0.268 70 T C 2.364 177.274 174.700 0.350 0.000 1.037 70 T CA 1.454 63.779 62.100 0.377 0.000 1.144 70 T CB -1.060 68.027 68.868 0.365 0.000 0.864 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 G N 1.011 109.969 108.800 0.262 0.000 2.433 71 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 71 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 71 G C 1.709 176.770 174.900 0.269 0.000 1.186 71 G CA 0.875 46.110 45.100 0.226 0.000 0.779 71 G HN 0.436 nan 8.290 nan 0.000 0.543 72 V N 0.612 120.703 119.914 0.295 0.000 2.343 72 V HA -0.124 3.997 4.120 0.001 0.000 0.247 72 V C 2.701 178.929 176.094 0.223 0.000 1.051 72 V CA 1.569 64.058 62.300 0.315 0.000 1.036 72 V CB -0.417 31.713 31.823 0.511 0.000 0.654 72 V HN 0.323 nan 8.190 nan 0.000 0.451 73 L N 1.280 122.610 121.223 0.178 0.000 2.017 73 L HA -0.028 4.313 4.340 0.001 0.000 0.208 73 L C 2.394 179.297 176.870 0.056 0.000 1.073 73 L CA 2.438 57.302 54.840 0.040 0.000 0.745 73 L CB -1.374 40.625 42.059 -0.100 0.000 0.894 73 L HN 0.279 nan 8.230 nan 0.000 0.432 74 G N -1.148 107.754 108.800 0.171 0.000 2.446 74 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 74 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 74 G C 1.535 176.564 174.900 0.216 0.000 1.168 74 G CA 0.656 45.893 45.100 0.229 0.000 0.771 74 G HN 0.596 nan 8.290 nan 0.000 0.551 75 G N 0.569 109.500 108.800 0.218 0.000 2.422 75 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 75 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 75 G C 1.452 176.416 174.900 0.107 0.000 1.146 75 G CA 1.401 46.600 45.100 0.165 0.000 0.769 75 G HN 0.533 nan 8.290 nan 0.000 0.547 76 D N 0.534 120.986 120.400 0.086 0.000 2.144 76 D HA 0.056 4.697 4.640 0.001 0.000 0.199 76 D C 2.612 178.921 176.300 0.014 0.000 0.984 76 D CA 1.383 55.409 54.000 0.044 0.000 0.834 76 D CB -0.262 40.554 40.800 0.026 0.000 0.955 76 D HN 0.238 nan 8.370 nan 0.000 0.465 77 A N -0.085 122.732 122.820 -0.004 0.000 1.969 77 A HA -0.042 4.279 4.320 0.001 0.000 0.218 77 A C 2.269 179.849 177.584 -0.006 0.000 1.169 77 A CA 0.882 52.898 52.037 -0.035 0.000 0.635 77 A CB -0.675 18.267 19.000 -0.097 0.000 0.810 77 A HN 0.392 nan 8.150 nan 0.000 0.445 78 I N -0.231 120.357 120.570 0.029 0.000 2.252 78 I HA -0.236 3.935 4.170 0.001 0.000 0.245 78 I C 2.875 179.017 176.117 0.041 0.000 1.102 78 I CA 1.103 62.431 61.300 0.048 0.000 1.385 78 I CB -0.296 37.752 38.000 0.081 0.000 1.064 78 I HN 0.312 nan 8.210 nan 0.000 0.414 79 A N 0.774 123.618 122.820 0.040 0.000 2.015 79 A HA -0.122 4.199 4.320 0.001 0.000 0.219 79 A C 2.256 179.852 177.584 0.019 0.000 1.163 79 A CA 1.098 53.154 52.037 0.031 0.000 0.646 79 A CB -0.511 18.508 19.000 0.031 0.000 0.806 79 A HN 0.341 nan 8.150 nan 0.000 0.448 80 R N -1.041 119.466 120.500 0.011 0.000 2.323 80 R HA 0.126 4.467 4.340 0.001 0.000 0.198 80 R C 1.348 177.654 176.300 0.010 0.000 0.988 80 R CA 0.479 56.581 56.100 0.003 0.000 1.041 80 R CB -0.280 30.014 30.300 -0.010 0.000 0.926 80 R HN 0.650 nan 8.270 nan 0.000 0.476 81 G N 1.417 110.229 108.800 0.020 0.000 2.166 81 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 81 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 81 G C 0.584 175.506 174.900 0.036 0.000 0.986 81 G CA 0.776 45.894 45.100 0.029 0.000 0.683 81 G HN 0.492 nan 8.290 nan 0.000 0.527 82 E N -0.564 119.651 120.200 0.025 0.000 2.230 82 E HA 0.227 4.578 4.350 0.001 0.000 0.192 82 E C 1.464 178.106 176.600 0.071 0.000 0.987 82 E CA 1.094 57.514 56.400 0.033 0.000 0.841 82 E CB 0.170 29.866 29.700 -0.007 0.000 0.783 82 E HN 0.907 nan 8.360 nan 0.000 0.481 83 I N -2.190 118.403 120.570 0.038 0.000 2.969 83 I HA 0.478 4.649 4.170 0.001 0.000 0.307 83 I C -1.305 174.868 176.117 0.093 0.000 1.149 83 I CA -1.332 59.995 61.300 0.045 0.000 1.008 83 I CB 2.279 40.136 38.000 -0.239 0.000 1.232 83 I HN -0.331 nan 8.210 nan 0.000 0.435 84 K N 3.571 124.071 120.400 0.166 0.000 2.316 84 K HA 0.518 4.839 4.320 0.001 0.000 0.251 84 K C -0.040 176.642 176.600 0.137 0.000 0.934 84 K CA -0.798 55.569 56.287 0.132 0.000 0.802 84 K CB 2.971 35.547 32.500 0.126 0.000 1.171 84 K HN 0.613 nan 8.250 nan 0.000 0.426 85 L N 1.047 122.328 121.223 0.096 0.000 2.376 85 L HA -0.127 4.214 4.340 0.001 0.000 0.219 85 L C 1.999 178.898 176.870 0.048 0.000 1.133 85 L CA 1.026 55.905 54.840 0.064 0.000 0.816 85 L CB -0.203 41.843 42.059 -0.022 0.000 0.933 85 L HN 0.739 nan 8.230 nan 0.000 0.449 86 S N -2.580 113.160 115.700 0.065 0.000 2.522 86 S HA -0.012 4.459 4.470 0.001 0.000 0.227 86 S C 0.612 175.271 174.600 0.099 0.000 0.986 86 S CA -0.168 58.068 58.200 0.060 0.000 0.929 86 S CB -0.338 62.896 63.200 0.057 0.000 0.769 86 S HN 0.217 nan 8.310 nan 0.000 0.529 87 D N 3.933 124.426 120.400 0.154 0.000 2.389 87 D HA 0.339 4.980 4.640 0.001 0.000 0.247 87 D C -2.515 173.915 176.300 0.216 0.000 1.128 87 D CA -1.664 52.452 54.000 0.193 0.000 0.884 87 D CB 0.758 41.763 40.800 0.341 0.000 1.194 87 D HN 0.142 nan 8.370 nan 0.000 0.441 88 P HA -0.051 nan 4.420 nan 0.000 0.266 88 P C 0.873 178.319 177.300 0.242 0.000 1.186 88 P CA 0.213 63.428 63.100 0.192 0.000 0.767 88 P CB 0.545 32.319 31.700 0.124 0.000 0.820 89 T N 0.455 115.180 114.554 0.285 0.000 2.788 89 T HA -0.155 4.196 4.350 0.001 0.000 0.268 89 T C 1.741 176.561 174.700 0.200 0.000 1.044 89 T CA 2.225 64.495 62.100 0.283 0.000 1.139 89 T CB -0.896 68.141 68.868 0.282 0.000 0.867 89 T HN 0.649 nan 8.240 nan 0.000 0.454 90 T N 0.579 115.204 114.554 0.118 0.000 2.833 90 T HA -0.093 4.258 4.350 0.001 0.000 0.269 90 T C 1.845 176.543 174.700 -0.003 0.000 1.054 90 T CA 1.360 63.483 62.100 0.039 0.000 1.135 90 T CB -0.313 68.572 68.868 0.028 0.000 0.869 90 T HN 0.368 nan 8.240 nan 0.000 0.466 91 K N 0.202 120.550 120.400 -0.088 0.000 2.113 91 K HA -0.166 4.155 4.320 0.001 0.000 0.208 91 K C 1.501 177.862 176.600 -0.398 0.000 1.047 91 K CA 1.768 57.861 56.287 -0.322 0.000 0.928 91 K CB -0.292 31.866 32.500 -0.570 0.000 0.716 91 K HN 0.639 nan 8.250 nan 0.000 0.446 92 Y N -2.955 117.379 120.300 0.056 0.000 2.458 92 Y HA 0.110 4.660 4.550 0.002 0.000 0.254 92 Y C 0.287 176.236 175.900 0.081 0.000 1.120 92 Y CA -0.649 57.470 58.100 0.033 0.000 1.282 92 Y CB 0.582 39.036 38.460 -0.011 0.000 1.109 92 Y HN 0.110 nan 8.280 nan 0.000 0.526 93 W N 3.021 124.323 121.300 0.002 0.000 2.483 93 W HA 0.403 5.063 4.660 0.001 0.000 0.291 93 W C -2.583 173.885 176.519 -0.085 0.000 0.997 93 W CA -3.815 53.489 57.345 -0.068 0.000 1.591 93 W CB 1.158 30.528 29.460 -0.150 0.000 1.434 93 W HN -0.081 nan 8.180 nan 0.000 0.420 94 P HA -0.172 nan 4.420 nan 0.000 0.220 94 P C 1.187 178.469 177.300 -0.029 0.000 1.148 94 P CA 1.630 64.759 63.100 0.047 0.000 0.803 94 P CB 0.330 32.058 31.700 0.046 0.000 0.782 95 E N -0.954 119.227 120.200 -0.032 0.000 2.478 95 E HA -0.064 4.287 4.350 0.001 0.000 0.198 95 E C 0.224 176.564 176.600 -0.434 0.000 1.046 95 E CA -0.051 56.251 56.400 -0.163 0.000 0.870 95 E CB -0.381 29.299 29.700 -0.033 0.000 0.818 95 E HN 0.059 nan 8.360 nan 0.000 0.527 96 L N 1.160 122.016 121.223 -0.612 0.000 2.352 96 L HA 0.184 4.525 4.340 0.001 0.000 0.272 96 L C 0.553 177.206 176.870 -0.362 0.000 1.109 96 L CA 0.259 54.655 54.840 -0.739 0.000 0.952 96 L CB 0.706 42.081 42.059 -1.141 0.000 1.314 96 L HN -0.038 nan 8.230 nan 0.000 0.427 97 T N 0.211 114.637 114.554 -0.212 0.000 3.010 97 T HA 0.441 4.792 4.350 0.001 0.000 0.257 97 T C 0.827 175.544 174.700 0.028 0.000 1.020 97 T CA 0.259 62.320 62.100 -0.065 0.000 0.938 97 T CB 0.147 68.981 68.868 -0.058 0.000 1.049 97 T HN 0.533 nan 8.240 nan 0.000 0.522 98 A N 2.664 125.528 122.820 0.073 0.000 2.498 98 A HA 0.339 4.660 4.320 0.001 0.000 0.239 98 A C 1.579 179.292 177.584 0.216 0.000 1.068 98 A CA -0.096 52.038 52.037 0.161 0.000 0.766 98 A CB 0.275 19.409 19.000 0.225 0.000 1.003 98 A HN 0.656 nan 8.150 nan 0.000 0.497 99 K N 1.503 121.969 120.400 0.111 0.000 2.280 99 K HA -0.203 4.118 4.320 0.001 0.000 0.202 99 K C 1.416 178.051 176.600 0.059 0.000 1.047 99 K CA 1.476 57.809 56.287 0.077 0.000 0.942 99 K CB -0.013 32.503 32.500 0.027 0.000 0.739 99 K HN 0.793 nan 8.250 nan 0.000 0.457 100 Q N 0.230 120.037 119.800 0.012 0.000 2.436 100 Q HA -0.137 4.204 4.340 0.001 0.000 0.209 100 Q C 0.910 176.822 176.000 -0.146 0.000 0.965 100 Q CA 0.973 56.692 55.803 -0.141 0.000 0.910 100 Q CB -0.354 28.188 28.738 -0.326 0.000 0.980 100 Q HN 0.584 nan 8.270 nan 0.000 0.491 101 W N 1.745 123.099 121.300 0.090 0.000 2.770 101 W HA 0.180 4.841 4.660 0.001 0.000 0.256 101 W C 0.768 177.354 176.519 0.112 0.000 1.291 101 W CA -0.482 56.943 57.345 0.134 0.000 1.396 101 W CB 0.151 29.668 29.460 0.096 0.000 1.114 101 W HN 0.024 nan 8.180 nan 0.000 0.637 102 N N 0.717 119.560 118.700 0.238 0.000 2.411 102 N HA 0.057 4.798 4.740 0.001 0.000 0.265 102 N C 1.092 176.693 175.510 0.151 0.000 1.266 102 N CA 1.872 55.024 53.050 0.169 0.000 0.889 102 N CB 0.711 39.262 38.487 0.107 0.000 1.069 102 N HN 0.326 nan 8.380 nan 0.000 0.476 103 G N 3.100 112.009 108.800 0.182 0.000 2.217 103 G HA2 -0.250 3.710 3.960 0.001 0.000 0.246 103 G HA3 -0.250 3.710 3.960 0.001 0.000 0.246 103 G C 0.308 175.382 174.900 0.290 0.000 0.990 103 G CA -0.250 44.968 45.100 0.196 0.000 0.627 103 G HN 0.600 nan 8.290 nan 0.000 0.522 104 I N 3.158 123.917 120.570 0.315 0.000 2.379 104 I HA 0.355 4.526 4.170 0.001 0.000 0.290 104 I C 1.267 177.689 176.117 0.509 0.000 1.063 104 I CA 0.360 61.931 61.300 0.452 0.000 1.351 104 I CB 0.826 39.046 38.000 0.367 0.000 1.410 104 I HN 0.327 nan 8.210 nan 0.000 0.505 105 T N 3.139 118.034 114.554 0.567 0.000 2.936 105 T HA 0.445 4.796 4.350 0.001 0.000 0.282 105 T C 1.223 176.047 174.700 0.208 0.000 1.003 105 T CA -0.873 61.368 62.100 0.236 0.000 1.005 105 T CB 1.525 70.398 68.868 0.009 0.000 1.097 105 T HN 0.438 nan 8.240 nan 0.000 0.532 106 L N 0.407 121.747 121.223 0.195 0.000 2.127 106 L HA -0.033 4.308 4.340 0.001 0.000 0.211 106 L C 2.557 179.466 176.870 0.066 0.000 1.089 106 L CA 0.899 55.877 54.840 0.230 0.000 0.757 106 L CB -0.827 41.394 42.059 0.269 0.000 0.899 106 L HN 0.605 nan 8.230 nan 0.000 0.434 107 L N -0.285 120.902 121.223 -0.061 0.000 2.012 107 L HA -0.267 4.074 4.340 0.001 0.000 0.210 107 L C 2.434 179.268 176.870 -0.059 0.000 1.073 107 L CA 1.986 56.721 54.840 -0.174 0.000 0.748 107 L CB -0.592 41.354 42.059 -0.188 0.000 0.891 107 L HN 0.238 nan 8.230 nan 0.000 0.431 108 H N -1.131 118.018 119.070 0.131 0.000 2.352 108 H HA -0.155 4.402 4.556 0.001 0.000 0.299 108 H C 2.217 177.559 175.328 0.023 0.000 1.097 108 H CA 1.745 57.858 56.048 0.109 0.000 1.311 108 H CB -0.189 29.659 29.762 0.144 0.000 1.377 108 H HN 0.322 nan 8.280 nan 0.000 0.504 109 L N 0.160 121.484 121.223 0.168 0.000 2.017 109 L HA -0.163 4.178 4.340 0.001 0.000 0.208 109 L C 2.885 179.702 176.870 -0.089 0.000 1.073 109 L CA 0.845 55.751 54.840 0.111 0.000 0.745 109 L CB -0.596 41.594 42.059 0.219 0.000 0.894 109 L HN 0.342 nan 8.230 nan 0.000 0.432 110 A N -0.157 122.461 122.820 -0.336 0.000 1.978 110 A HA -0.200 4.121 4.320 0.001 0.000 0.220 110 A C 2.093 179.264 177.584 -0.688 0.000 1.170 110 A CA 2.305 53.862 52.037 -0.800 0.000 0.636 110 A CB -0.730 17.422 19.000 -1.412 0.000 0.810 110 A HN 0.555 nan 8.150 nan 0.000 0.448 111 T N -7.075 107.175 114.554 -0.507 0.000 3.145 111 T HA 0.350 4.701 4.350 0.001 0.000 0.281 111 T C 0.212 174.627 174.700 -0.475 0.000 1.003 111 T CA 0.292 62.072 62.100 -0.534 0.000 0.901 111 T CB -0.360 68.499 68.868 -0.014 0.000 1.112 111 T HN 0.773 nan 8.240 nan 0.000 0.535 112 Y N 0.750 121.032 120.300 -0.031 0.000 4.366 112 Y HA -0.243 4.307 4.550 0.000 0.000 0.236 112 Y C 1.059 176.918 175.900 -0.067 0.000 1.142 112 Y CA 0.493 58.573 58.100 -0.034 0.000 2.024 112 Y CB -3.146 35.305 38.460 -0.016 0.000 1.621 112 Y HN 0.601 nan 8.280 nan 0.000 0.694 113 T N -4.203 110.343 114.554 -0.013 0.000 3.266 113 T HA 0.721 5.072 4.350 0.001 0.000 0.278 113 T C 1.359 176.028 174.700 -0.052 0.000 1.010 113 T CA 0.157 62.167 62.100 -0.149 0.000 0.909 113 T CB 0.629 69.164 68.868 -0.555 0.000 1.122 113 T HN 0.492 nan 8.240 nan 0.000 0.536 114 A N 1.281 124.132 122.820 0.052 0.000 2.067 114 A HA 0.599 4.920 4.320 0.001 0.000 0.217 114 A C 1.849 179.499 177.584 0.111 0.000 1.156 114 A CA 0.590 52.646 52.037 0.033 0.000 0.683 114 A CB -0.678 18.327 19.000 0.007 0.000 0.808 114 A HN 1.479 nan 8.150 nan 0.000 0.455 115 G N -2.744 106.202 108.800 0.242 0.000 2.245 115 G HA2 0.422 4.383 3.960 0.001 0.000 0.116 115 G HA3 0.422 4.383 3.960 0.001 0.000 0.116 115 G C 0.936 176.188 174.900 0.586 0.000 1.054 115 G CA 0.268 45.632 45.100 0.439 0.000 0.728 115 G HN 1.983 nan 8.290 nan 0.000 0.483 116 G N -0.784 108.358 108.800 0.569 0.000 2.255 116 G HA2 -0.090 3.871 3.960 0.001 0.000 0.239 116 G HA3 -0.090 3.871 3.960 0.001 0.000 0.239 116 G C 0.413 175.555 174.900 0.403 0.000 1.083 116 G CA 0.056 45.443 45.100 0.479 0.000 0.826 116 G HN 1.288 nan 8.290 nan 0.000 0.493 117 L N 1.285 122.578 121.223 0.117 0.000 2.485 117 L HA 0.289 4.630 4.340 0.001 0.000 0.275 117 L C -0.776 176.137 176.870 0.072 0.000 1.207 117 L CA -1.343 53.369 54.840 -0.214 0.000 0.855 117 L CB 0.458 42.318 42.059 -0.332 0.000 1.114 117 L HN 0.150 nan 8.230 nan 0.000 0.485 118 P HA 0.012 nan 4.420 nan 0.000 0.276 118 P C 0.446 177.815 177.300 0.115 0.000 1.252 118 P CA -0.615 62.580 63.100 0.159 0.000 0.802 118 P CB 0.985 32.807 31.700 0.203 0.000 1.035 119 L N -0.011 121.273 121.223 0.101 0.000 2.012 119 L HA -0.122 4.219 4.340 0.001 0.000 0.210 119 L C 0.816 177.721 176.870 0.057 0.000 1.073 119 L CA 2.102 56.990 54.840 0.079 0.000 0.748 119 L CB -0.810 41.303 42.059 0.091 0.000 0.891 119 L HN 0.338 nan 8.230 nan 0.000 0.431 120 Q N -0.450 119.375 119.800 0.042 0.000 2.345 120 Q HA 0.395 4.736 4.340 0.001 0.000 0.268 120 Q C -0.794 175.177 176.000 -0.048 0.000 1.054 120 Q CA -0.927 54.882 55.803 0.010 0.000 0.835 120 Q CB 2.072 30.804 28.738 -0.010 0.000 1.339 120 Q HN -0.056 nan 8.270 nan 0.000 0.447 121 V N 3.142 122.991 119.914 -0.108 0.000 2.585 121 V HA 0.086 4.207 4.120 0.001 0.000 0.296 121 V C -1.967 173.967 176.094 -0.266 0.000 1.035 121 V CA -1.042 61.045 62.300 -0.355 0.000 1.084 121 V CB -0.065 31.560 31.823 -0.330 0.000 0.953 121 V HN 0.594 nan 8.190 nan 0.000 0.483 122 P HA 0.028 nan 4.420 nan 0.000 0.264 122 P C 0.521 177.747 177.300 -0.125 0.000 1.183 122 P CA 0.061 63.062 63.100 -0.166 0.000 0.763 122 P CB 0.414 32.030 31.700 -0.140 0.000 0.807 123 D N 2.110 122.474 120.400 -0.059 0.000 2.239 123 D HA -0.180 4.461 4.640 0.001 0.000 0.202 123 D C 1.288 177.572 176.300 -0.026 0.000 0.993 123 D CA 1.410 55.393 54.000 -0.028 0.000 0.874 123 D CB 0.031 40.827 40.800 -0.007 0.000 0.922 123 D HN 0.491 nan 8.370 nan 0.000 0.464 124 E N -0.344 119.837 120.200 -0.032 0.000 2.208 124 E HA -0.017 4.334 4.350 0.001 0.000 0.193 124 E C 0.438 177.026 176.600 -0.020 0.000 0.988 124 E CA 0.055 56.445 56.400 -0.015 0.000 0.828 124 E CB 0.226 29.924 29.700 -0.004 0.000 0.763 124 E HN 0.040 nan 8.360 nan 0.000 0.478 125 V N 1.835 121.714 119.914 -0.058 0.000 2.446 125 V HA 0.002 4.123 4.120 0.001 0.000 0.276 125 V C 0.737 176.813 176.094 -0.029 0.000 1.030 125 V CA 0.639 62.906 62.300 -0.055 0.000 1.033 125 V CB 0.950 32.680 31.823 -0.155 0.000 0.993 125 V HN 0.161 nan 8.190 nan 0.000 0.477 126 K N 2.427 122.828 120.400 0.002 0.000 2.642 126 K HA 0.185 4.506 4.320 0.001 0.000 0.214 126 K C 0.985 177.596 176.600 0.019 0.000 1.451 126 K CA 0.349 56.641 56.287 0.008 0.000 0.917 126 K CB 0.048 32.555 32.500 0.012 0.000 1.779 126 K HN 0.664 nan 8.250 nan 0.000 0.447 127 S N 1.054 116.772 115.700 0.030 0.000 2.580 127 S HA -0.042 4.429 4.470 0.001 0.000 0.266 127 S C 1.306 175.943 174.600 0.061 0.000 1.354 127 S CA 0.154 58.377 58.200 0.038 0.000 1.008 127 S CB 1.200 64.425 63.200 0.043 0.000 0.898 127 S HN 0.337 nan 8.310 nan 0.000 0.555 128 S N 1.435 117.171 115.700 0.060 0.000 2.419 128 S HA -0.110 4.361 4.470 0.001 0.000 0.233 128 S C 1.755 176.453 174.600 0.164 0.000 1.016 128 S CA 1.057 59.311 58.200 0.090 0.000 0.974 128 S CB -1.076 62.155 63.200 0.051 0.000 0.786 128 S HN 0.712 nan 8.310 nan 0.000 0.492 129 S N 2.214 117.990 115.700 0.127 0.000 2.387 129 S HA -0.052 4.419 4.470 0.001 0.000 0.226 129 S C 1.472 176.159 174.600 0.146 0.000 1.026 129 S CA 1.096 59.376 58.200 0.133 0.000 0.972 129 S CB -0.525 62.728 63.200 0.089 0.000 0.814 129 S HN 0.503 nan 8.310 nan 0.000 0.477 130 D N 1.325 121.801 120.400 0.127 0.000 2.117 130 D HA -0.038 4.603 4.640 0.001 0.000 0.197 130 D C 1.830 178.247 176.300 0.195 0.000 0.987 130 D CA 0.597 54.673 54.000 0.127 0.000 0.829 130 D CB -0.331 40.516 40.800 0.079 0.000 0.961 130 D HN 0.176 nan 8.370 nan 0.000 0.460 131 L N 0.349 121.720 121.223 0.247 0.000 2.072 131 L HA -0.052 4.288 4.340 0.001 0.000 0.205 131 L C 2.122 179.331 176.870 0.566 0.000 1.079 131 L CA 0.967 56.044 54.840 0.394 0.000 0.752 131 L CB -0.616 41.681 42.059 0.398 0.000 0.906 131 L HN 0.005 nan 8.230 nan 0.000 0.436 132 L N -0.387 121.127 121.223 0.484 0.000 1.989 132 L HA -0.227 4.114 4.340 0.001 0.000 0.211 132 L C 2.677 179.610 176.870 0.105 0.000 1.071 132 L CA 1.786 56.762 54.840 0.227 0.000 0.749 132 L CB -0.610 41.559 42.059 0.183 0.000 0.890 132 L HN 0.205 nan 8.230 nan 0.000 0.431 133 R N -1.433 119.153 120.500 0.144 0.000 2.080 133 R HA -0.239 4.102 4.340 0.001 0.000 0.236 133 R C 2.273 178.659 176.300 0.143 0.000 1.137 133 R CA 1.996 58.164 56.100 0.114 0.000 0.943 133 R CB -0.941 29.428 30.300 0.117 0.000 0.846 133 R HN 0.434 nan 8.270 nan 0.000 0.431 134 F N 0.697 120.681 119.950 0.057 0.000 2.063 134 F HA -0.316 4.212 4.527 0.001 0.000 0.298 134 F C 1.842 177.682 175.800 0.067 0.000 1.109 134 F CA 1.602 59.604 58.000 0.004 0.000 1.212 134 F CB -0.565 38.360 39.000 -0.124 0.000 0.973 134 F HN -0.023 nan 8.300 nan 0.000 0.480 135 Y N 0.321 120.593 120.300 -0.046 0.000 2.263 135 Y HA -0.153 4.398 4.550 0.001 0.000 0.292 135 Y C 2.635 178.651 175.900 0.193 0.000 1.130 135 Y CA 1.489 59.579 58.100 -0.017 0.000 1.179 135 Y CB -0.931 37.500 38.460 -0.047 0.000 0.998 135 Y HN 0.131 nan 8.280 nan 0.000 0.532 136 Q N 0.101 119.981 119.800 0.134 0.000 2.226 136 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 136 Q C 1.283 177.384 176.000 0.168 0.000 0.975 136 Q CA 1.381 57.255 55.803 0.119 0.000 0.866 136 Q CB -0.476 28.245 28.738 -0.027 0.000 0.915 136 Q HN 0.663 nan 8.270 nan 0.000 0.440 137 N N -1.063 117.701 118.700 0.106 0.000 2.392 137 N HA -0.039 4.702 4.740 0.001 0.000 0.177 137 N C -0.016 175.509 175.510 0.026 0.000 1.066 137 N CA -0.368 52.711 53.050 0.049 0.000 0.895 137 N CB 0.194 38.699 38.487 0.029 0.000 0.988 137 N HN 0.168 nan 8.380 nan 0.000 0.457 138 W N 2.832 124.034 121.300 -0.163 0.000 2.223 138 W HA 0.059 4.720 4.660 0.001 0.000 0.334 138 W C -0.590 175.822 176.519 -0.178 0.000 1.334 138 W CA 0.065 57.273 57.345 -0.228 0.000 1.246 138 W CB 0.561 29.826 29.460 -0.326 0.000 1.184 138 W HN -0.064 nan 8.180 nan 0.000 0.563 139 Q N 8.143 127.313 119.800 -1.050 0.000 2.331 139 Q HA 0.335 4.676 4.340 0.001 0.000 0.267 139 Q C -2.065 172.971 176.000 -1.606 0.000 1.006 139 Q CA -2.105 53.026 55.803 -1.120 0.000 0.818 139 Q CB 1.424 29.821 28.738 -0.568 0.000 1.276 139 Q HN 0.382 nan 8.270 nan 0.000 0.450 140 P HA 0.077 nan 4.420 nan 0.000 0.269 140 P C -0.275 176.644 177.300 -0.635 0.000 1.215 140 P CA 0.074 62.509 63.100 -1.107 0.000 0.780 140 P CB 0.925 32.194 31.700 -0.717 0.000 0.898 141 A N 2.296 124.777 122.820 -0.565 0.000 2.030 141 A HA 0.136 4.456 4.320 0.001 0.000 0.215 141 A C 0.445 177.428 177.584 -1.002 0.000 1.164 141 A CA 0.571 52.048 52.037 -0.934 0.000 0.697 141 A CB -0.150 17.946 19.000 -1.507 0.000 0.827 141 A HN 0.588 nan 8.150 nan 0.000 0.457 142 W N -2.509 118.755 121.300 -0.060 0.000 3.040 142 W HA 0.665 5.327 4.660 0.004 0.000 0.344 142 W C 0.077 176.546 176.519 -0.083 0.000 1.201 142 W CA -1.233 56.074 57.345 -0.063 0.000 1.119 142 W CB 0.892 30.327 29.460 -0.041 0.000 1.478 142 W HN 0.138 nan 8.180 nan 0.000 0.586 143 A N 2.698 125.621 122.820 0.172 0.000 2.425 143 A HA 0.468 4.788 4.320 0.001 0.000 0.242 143 A C -2.117 175.477 177.584 0.018 0.000 1.077 143 A CA -0.749 51.320 52.037 0.054 0.000 0.781 143 A CB -0.840 18.187 19.000 0.044 0.000 1.020 143 A HN 0.139 nan 8.150 nan 0.000 0.494 144 P HA 0.284 nan 4.420 nan 0.000 0.271 144 P C 0.706 177.855 177.300 -0.252 0.000 1.218 144 P CA 1.378 64.292 63.100 -0.310 0.000 0.780 144 P CB 0.539 31.909 31.700 -0.551 0.000 0.901 145 G N 1.566 110.187 108.800 -0.300 0.000 2.221 145 G HA2 -0.254 3.707 3.960 0.001 0.000 0.265 145 G HA3 -0.254 3.707 3.960 0.001 0.000 0.265 145 G C 0.564 175.403 174.900 -0.102 0.000 1.041 145 G CA 0.745 45.804 45.100 -0.069 0.000 0.807 145 G HN 0.716 nan 8.290 nan 0.000 0.502 146 T N -4.963 109.487 114.554 -0.174 0.000 2.989 146 T HA 0.415 4.766 4.350 0.001 0.000 0.250 146 T C 0.530 175.058 174.700 -0.286 0.000 0.981 146 T CA 0.606 62.618 62.100 -0.147 0.000 0.980 146 T CB 0.681 69.504 68.868 -0.074 0.000 1.133 146 T HN 0.286 nan 8.240 nan 0.000 0.489 147 Q N 1.051 120.627 119.800 -0.373 0.000 2.356 147 Q HA 0.471 4.812 4.340 0.001 0.000 0.270 147 Q C -1.280 174.494 176.000 -0.377 0.000 1.058 147 Q CA -0.517 54.969 55.803 -0.527 0.000 0.802 147 Q CB 3.111 31.154 28.738 -1.158 0.000 1.303 147 Q HN 0.342 nan 8.270 nan 0.000 0.444 148 R N 2.420 122.738 120.500 -0.304 0.000 2.207 148 R HA 0.464 4.804 4.340 0.001 0.000 0.334 148 R C -1.168 175.100 176.300 -0.054 0.000 1.013 148 R CA -0.520 55.499 56.100 -0.136 0.000 0.858 148 R CB 0.343 30.603 30.300 -0.067 0.000 1.094 148 R HN 0.460 nan 8.270 nan 0.000 0.457 149 L N 6.199 127.463 121.223 0.070 0.000 2.388 149 L HA 0.261 4.602 4.340 0.001 0.000 0.267 149 L C -1.290 175.629 176.870 0.082 0.000 0.995 149 L CA -0.727 54.186 54.840 0.122 0.000 0.864 149 L CB 0.923 43.147 42.059 0.275 0.000 1.216 149 L HN 0.590 nan 8.230 nan 0.000 0.430 150 Y N 4.796 124.964 120.300 -0.219 0.000 2.895 150 Y HA 0.328 4.879 4.550 0.001 0.000 0.334 150 Y C 0.096 175.819 175.900 -0.296 0.000 1.261 150 Y CA 1.008 58.736 58.100 -0.621 0.000 1.560 150 Y CB 0.466 38.632 38.460 -0.491 0.000 1.253 150 Y HN 0.823 nan 8.280 nan 0.000 0.582 151 A N 5.699 128.125 122.820 -0.657 0.000 2.500 151 A HA 0.253 4.574 4.320 0.001 0.000 0.291 151 A C 0.029 177.535 177.584 -0.130 0.000 1.048 151 A CA -0.868 51.053 52.037 -0.195 0.000 0.791 151 A CB 0.602 19.625 19.000 0.038 0.000 1.309 151 A HN 0.800 nan 8.150 nan 0.000 0.397 152 N N 1.319 119.972 118.700 -0.077 0.000 2.137 152 N HA -0.180 4.561 4.740 0.001 0.000 0.190 152 N C 2.031 177.609 175.510 0.113 0.000 1.017 152 N CA 2.080 55.163 53.050 0.055 0.000 0.859 152 N CB -0.108 38.471 38.487 0.153 0.000 1.002 152 N HN 0.882 nan 8.380 nan 0.000 0.428 153 S N -1.120 114.660 115.700 0.133 0.000 2.515 153 S HA 0.066 4.537 4.470 0.001 0.000 0.231 153 S C 2.001 176.779 174.600 0.298 0.000 0.987 153 S CA 0.877 59.221 58.200 0.240 0.000 0.936 153 S CB 0.033 63.371 63.200 0.231 0.000 0.766 153 S HN 0.203 nan 8.310 nan 0.000 0.528 154 S N 1.114 116.933 115.700 0.197 0.000 2.339 154 S HA 0.248 4.719 4.470 0.001 0.000 0.213 154 S C 1.631 176.322 174.600 0.151 0.000 1.033 154 S CA 0.506 58.815 58.200 0.181 0.000 0.950 154 S CB -0.505 62.810 63.200 0.192 0.000 0.893 154 S HN 0.578 nan 8.310 nan 0.000 0.492 155 I N 1.242 121.893 120.570 0.135 0.000 2.546 155 I HA 0.066 4.237 4.170 0.001 0.000 0.255 155 I C 2.089 178.284 176.117 0.130 0.000 1.163 155 I CA 1.144 62.505 61.300 0.102 0.000 1.457 155 I CB -0.545 37.490 38.000 0.060 0.000 1.092 155 I HN 0.446 nan 8.210 nan 0.000 0.434 156 G N 1.037 109.884 108.800 0.079 0.000 2.446 156 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 156 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 156 G C 1.542 176.409 174.900 -0.055 0.000 1.168 156 G CA 0.978 46.065 45.100 -0.021 0.000 0.771 156 G HN 0.395 nan 8.290 nan 0.000 0.551 157 L N -0.192 121.050 121.223 0.033 0.000 2.141 157 L HA 0.153 4.493 4.340 0.001 0.000 0.209 157 L C 2.409 179.247 176.870 -0.053 0.000 1.094 157 L CA 1.402 56.204 54.840 -0.063 0.000 0.763 157 L CB -0.632 41.333 42.059 -0.157 0.000 0.908 157 L HN 0.252 nan 8.230 nan 0.000 0.437 158 F N 0.159 120.056 119.950 -0.089 0.000 2.126 158 F HA -0.068 4.461 4.527 0.003 0.000 0.299 158 F C 2.107 177.849 175.800 -0.097 0.000 1.096 158 F CA 1.716 59.663 58.000 -0.088 0.000 1.255 158 F CB -0.898 38.058 39.000 -0.072 0.000 0.997 158 F HN 0.097 nan 8.300 nan 0.000 0.479 159 G N -0.152 108.546 108.800 -0.169 0.000 2.421 159 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 159 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 159 G C 1.853 176.614 174.900 -0.233 0.000 1.171 159 G CA 0.898 45.874 45.100 -0.207 0.000 0.775 159 G HN 0.637 nan 8.290 nan 0.000 0.543 160 A N 0.645 123.268 122.820 -0.328 0.000 1.883 160 A HA 0.013 4.334 4.320 0.001 0.000 0.217 160 A C 2.445 179.861 177.584 -0.280 0.000 1.186 160 A CA 1.527 53.392 52.037 -0.287 0.000 0.624 160 A CB -0.465 18.335 19.000 -0.333 0.000 0.822 160 A HN 0.361 nan 8.150 nan 0.000 0.444 161 L N -1.113 119.913 121.223 -0.329 0.000 2.179 161 L HA -0.081 4.260 4.340 0.001 0.000 0.208 161 L C 3.042 179.643 176.870 -0.449 0.000 1.096 161 L CA 0.719 55.364 54.840 -0.324 0.000 0.779 161 L CB -0.618 41.300 42.059 -0.234 0.000 0.922 161 L HN 0.432 nan 8.230 nan 0.000 0.443 162 A N 0.509 122.966 122.820 -0.604 0.000 1.948 162 A HA -0.191 4.130 4.320 0.001 0.000 0.220 162 A C 2.196 179.553 177.584 -0.379 0.000 1.177 162 A CA 2.221 53.867 52.037 -0.652 0.000 0.636 162 A CB -0.800 17.676 19.000 -0.873 0.000 0.815 162 A HN 0.365 nan 8.150 nan 0.000 0.449 163 V N -4.140 115.621 119.914 -0.255 0.000 3.506 163 V HA 0.065 4.185 4.120 0.001 0.000 0.263 163 V C 1.800 177.815 176.094 -0.132 0.000 1.203 163 V CA 1.065 63.264 62.300 -0.169 0.000 1.133 163 V CB -0.400 31.352 31.823 -0.117 0.000 0.802 163 V HN 0.282 nan 8.190 nan 0.000 0.459 164 K N 1.339 121.659 120.400 -0.134 0.000 2.020 164 K HA -0.116 4.205 4.320 0.001 0.000 0.212 164 K C 0.304 176.887 176.600 -0.027 0.000 1.050 164 K CA 2.379 58.622 56.287 -0.073 0.000 0.929 164 K CB -1.709 30.766 32.500 -0.042 0.000 0.714 164 K HN 0.461 nan 8.250 nan 0.000 0.443 165 P HA -0.155 nan 4.420 nan 0.000 0.216 165 P C 1.489 178.781 177.300 -0.013 0.000 1.150 165 P CA 1.746 64.862 63.100 0.027 0.000 0.843 165 P CB -0.109 31.625 31.700 0.056 0.000 0.787 166 S N -1.532 114.141 115.700 -0.045 0.000 2.447 166 S HA 0.005 4.476 4.470 0.001 0.000 0.233 166 S C 1.939 176.508 174.600 -0.052 0.000 1.006 166 S CA 1.255 59.422 58.200 -0.055 0.000 0.957 166 S CB -1.513 61.637 63.200 -0.084 0.000 0.773 166 S HN 0.321 nan 8.310 nan 0.000 0.507 167 G N 0.675 109.445 108.800 -0.050 0.000 2.245 167 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 167 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 167 G C 0.073 174.939 174.900 -0.058 0.000 0.985 167 G CA 0.534 45.605 45.100 -0.047 0.000 0.625 167 G HN 0.604 nan 8.290 nan 0.000 0.536 168 L N 1.868 123.047 121.223 -0.074 0.000 2.453 168 L HA 0.518 4.859 4.340 0.001 0.000 0.261 168 L C 1.597 178.418 176.870 -0.082 0.000 1.179 168 L CA -0.071 54.718 54.840 -0.084 0.000 0.813 168 L CB 0.893 42.886 42.059 -0.110 0.000 1.110 168 L HN 0.440 nan 8.230 nan 0.000 0.466 169 S N 0.515 116.171 115.700 -0.073 0.000 2.589 169 S HA 0.026 4.496 4.470 0.001 0.000 0.265 169 S C 0.814 175.382 174.600 -0.054 0.000 1.342 169 S CA -0.369 57.800 58.200 -0.050 0.000 1.005 169 S CB 0.389 63.566 63.200 -0.039 0.000 0.909 169 S HN 0.548 nan 8.310 nan 0.000 0.555 170 F N 1.044 120.905 119.950 -0.148 0.000 2.095 170 F HA -0.076 4.451 4.527 0.001 0.000 0.298 170 F C 2.499 178.191 175.800 -0.181 0.000 1.104 170 F CA 2.194 60.092 58.000 -0.170 0.000 1.232 170 F CB -0.414 38.484 39.000 -0.169 0.000 0.987 170 F HN 0.935 nan 8.300 nan 0.000 0.475 171 E N -0.435 119.719 120.200 -0.077 0.000 2.058 171 E HA -0.262 4.088 4.350 0.001 0.000 0.194 171 E C 2.215 178.658 176.600 -0.262 0.000 0.997 171 E CA 1.390 57.691 56.400 -0.165 0.000 0.801 171 E CB -0.117 29.574 29.700 -0.015 0.000 0.746 171 E HN 0.396 nan 8.360 nan 0.000 0.450 172 Q N -0.081 119.609 119.800 -0.184 0.000 2.084 172 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 172 Q C 2.079 177.922 176.000 -0.263 0.000 0.978 172 Q CA 1.419 57.112 55.803 -0.183 0.000 0.844 172 Q CB -0.470 28.198 28.738 -0.117 0.000 0.898 172 Q HN 0.373 nan 8.270 nan 0.000 0.426 173 A N 0.477 123.110 122.820 -0.311 0.000 1.902 173 A HA -0.207 4.114 4.320 0.001 0.000 0.217 173 A C 2.137 179.439 177.584 -0.470 0.000 1.181 173 A CA 1.892 53.722 52.037 -0.345 0.000 0.623 173 A CB -0.453 18.337 19.000 -0.349 0.000 0.818 173 A HN 0.350 nan 8.150 nan 0.000 0.443 174 M N -0.259 118.928 119.600 -0.688 0.000 2.099 174 M HA -0.146 4.334 4.480 0.001 0.000 0.262 174 M C 2.161 177.850 176.300 -1.017 0.000 1.067 174 M CA 1.888 56.628 55.300 -0.933 0.000 1.124 174 M CB -0.594 31.290 32.600 -1.194 0.000 1.353 174 M HN 0.518 nan 8.290 nan 0.000 0.410 175 Q N -0.937 118.404 119.800 -0.766 0.000 2.030 175 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 175 Q C 1.931 177.743 176.000 -0.313 0.000 0.986 175 Q CA 2.503 58.010 55.803 -0.492 0.000 0.843 175 Q CB -0.571 28.002 28.738 -0.275 0.000 0.904 175 Q HN 0.773 nan 8.270 nan 0.000 0.420 176 T N -2.237 112.160 114.554 -0.262 0.000 3.043 176 T HA 0.046 4.397 4.350 0.001 0.000 0.263 176 T C 1.662 176.271 174.700 -0.152 0.000 1.094 176 T CA 0.439 62.437 62.100 -0.170 0.000 1.127 176 T CB 0.102 68.888 68.868 -0.137 0.000 0.905 176 T HN 0.136 nan 8.240 nan 0.000 0.490 177 R N -0.221 120.159 120.500 -0.200 0.000 2.279 177 R HA 0.386 4.727 4.340 0.001 0.000 0.195 177 R C 1.633 177.871 176.300 -0.103 0.000 0.905 177 R CA 0.251 56.267 56.100 -0.140 0.000 1.044 177 R CB 0.462 30.670 30.300 -0.153 0.000 1.056 177 R HN 0.276 nan 8.270 nan 0.000 0.535 178 V N -0.706 119.103 119.914 -0.174 0.000 3.001 178 V HA 0.024 4.145 4.120 0.001 0.000 0.228 178 V C 1.458 177.605 176.094 0.089 0.000 1.204 178 V CA 0.582 62.857 62.300 -0.041 0.000 1.247 178 V CB -0.331 31.442 31.823 -0.084 0.000 1.093 178 V HN -0.016 nan 8.190 nan 0.000 0.504 179 F N 1.335 121.192 119.950 -0.156 0.000 2.102 179 F HA -0.137 4.390 4.527 0.001 0.000 0.298 179 F C 2.576 178.276 175.800 -0.166 0.000 1.105 179 F CA 1.428 59.298 58.000 -0.216 0.000 1.239 179 F CB -1.148 37.612 39.000 -0.401 0.000 0.991 179 F HN 0.209 nan 8.300 nan 0.000 0.474 180 Q N -0.412 119.401 119.800 0.021 0.000 2.083 180 Q HA -0.107 4.234 4.340 0.001 0.000 0.198 180 Q C -0.424 175.571 176.000 -0.009 0.000 0.969 180 Q CA 1.496 57.280 55.803 -0.031 0.000 0.838 180 Q CB -1.240 27.457 28.738 -0.068 0.000 0.900 180 Q HN 0.278 nan 8.270 nan 0.000 0.436 181 P HA -0.113 nan 4.420 nan 0.000 0.221 181 P C 0.719 178.044 177.300 0.042 0.000 1.150 181 P CA 1.070 64.180 63.100 0.016 0.000 0.800 181 P CB 0.073 31.783 31.700 0.017 0.000 0.787 182 L N -1.213 120.061 121.223 0.085 0.000 2.554 182 L HA 0.105 4.445 4.340 0.001 0.000 0.226 182 L C 0.476 177.392 176.870 0.078 0.000 1.137 182 L CA 0.384 55.294 54.840 0.116 0.000 0.863 182 L CB -0.665 41.535 42.059 0.235 0.000 0.985 182 L HN -0.028 nan 8.230 nan 0.000 0.451 183 K N 0.507 120.928 120.400 0.035 0.000 3.167 183 K HA -0.150 4.171 4.320 0.001 0.000 0.272 183 K C -0.318 176.264 176.600 -0.030 0.000 1.137 183 K CA 0.216 56.499 56.287 -0.007 0.000 0.800 183 K CB -1.809 30.692 32.500 0.001 0.000 1.253 183 K HN 0.264 nan 8.250 nan 0.000 0.497 184 L N 1.335 122.527 121.223 -0.052 0.000 2.387 184 L HA 0.123 4.464 4.340 0.001 0.000 0.267 184 L C 1.006 177.691 176.870 -0.309 0.000 1.197 184 L CA -0.532 54.219 54.840 -0.148 0.000 1.070 184 L CB 0.016 41.949 42.059 -0.209 0.000 1.349 184 L HN 0.151 nan 8.230 nan 0.000 0.422 185 N N 0.350 118.885 118.700 -0.276 0.000 2.515 185 N HA -0.049 4.692 4.740 0.001 0.000 0.185 185 N C 0.554 175.589 175.510 -0.791 0.000 1.109 185 N CA 0.733 53.494 53.050 -0.482 0.000 0.903 185 N CB 0.129 38.370 38.487 -0.411 0.000 0.969 185 N HN 0.525 nan 8.380 nan 0.000 0.450 186 H N -0.795 118.151 119.070 -0.207 0.000 2.674 186 H HA 0.300 4.857 4.556 0.001 0.000 0.235 186 H C -0.410 174.763 175.328 -0.259 0.000 1.330 186 H CA -0.119 55.870 56.048 -0.098 0.000 1.052 186 H CB 0.189 29.953 29.762 0.003 0.000 1.954 186 H HN -0.154 nan 8.280 nan 0.000 0.566 187 T N 0.973 115.123 114.554 -0.673 0.000 2.879 187 T HA 0.329 4.680 4.350 0.001 0.000 0.290 187 T C -0.809 173.157 174.700 -1.224 0.000 0.993 187 T CA -0.483 61.069 62.100 -0.914 0.000 0.975 187 T CB 1.446 69.562 68.868 -1.252 0.000 0.981 187 T HN 0.283 nan 8.240 nan 0.000 0.439 188 W N 1.843 122.842 121.300 -0.502 0.000 3.127 188 W HA 0.557 5.218 4.660 0.002 0.000 0.330 188 W C 0.567 176.963 176.519 -0.204 0.000 1.187 188 W CA -0.823 56.361 57.345 -0.268 0.000 1.198 188 W CB 1.213 30.518 29.460 -0.259 0.000 1.408 188 W HN 0.504 nan 8.180 nan 0.000 0.529 189 I N 1.518 122.214 120.570 0.211 0.000 2.585 189 I HA -0.023 4.148 4.170 0.001 0.000 0.254 189 I C 0.287 176.428 176.117 0.041 0.000 1.129 189 I CA 0.856 62.213 61.300 0.095 0.000 1.455 189 I CB 0.002 38.070 38.000 0.113 0.000 1.111 189 I HN 0.261 nan 8.210 nan 0.000 0.433 190 N N 1.076 119.829 118.700 0.088 0.000 2.483 190 N HA 0.249 4.989 4.740 0.001 0.000 0.267 190 N C -0.930 174.461 175.510 -0.198 0.000 0.998 190 N CA -0.248 52.773 53.050 -0.049 0.000 0.918 190 N CB 2.573 41.037 38.487 -0.038 0.000 1.215 190 N HN -0.216 nan 8.380 nan 0.000 0.500 191 V N 4.654 124.371 119.914 -0.328 0.000 2.450 191 V HA 0.105 4.226 4.120 0.001 0.000 0.281 191 V C -1.515 174.232 176.094 -0.579 0.000 1.019 191 V CA -0.779 61.188 62.300 -0.555 0.000 1.062 191 V CB 0.148 31.590 31.823 -0.636 0.000 0.979 191 V HN 0.493 nan 8.190 nan 0.000 0.477 192 P HA 0.255 nan 4.420 nan 0.000 0.274 192 P C -2.311 174.749 177.300 -0.399 0.000 1.231 192 P CA -1.876 60.821 63.100 -0.670 0.000 0.790 192 P CB 0.570 31.694 31.700 -0.960 0.000 0.951 193 P HA -0.196 nan 4.420 nan 0.000 0.216 193 P C 1.414 178.638 177.300 -0.127 0.000 1.150 193 P CA 2.134 65.144 63.100 -0.151 0.000 0.843 193 P CB -0.467 31.168 31.700 -0.109 0.000 0.787 194 A N -0.479 122.255 122.820 -0.143 0.000 2.125 194 A HA -0.176 4.145 4.320 0.001 0.000 0.219 194 A C 1.993 179.532 177.584 -0.074 0.000 1.156 194 A CA 1.442 53.426 52.037 -0.088 0.000 0.671 194 A CB -0.681 18.277 19.000 -0.071 0.000 0.794 194 A HN 0.127 nan 8.150 nan 0.000 0.459 195 E N -1.009 119.108 120.200 -0.139 0.000 2.473 195 E HA 0.012 4.363 4.350 0.001 0.000 0.204 195 E C 1.365 177.919 176.600 -0.076 0.000 0.994 195 E CA 0.090 56.427 56.400 -0.105 0.000 0.945 195 E CB 0.051 29.634 29.700 -0.194 0.000 0.990 195 E HN 0.740 nan 8.360 nan 0.000 0.493 196 E N 1.513 121.668 120.200 -0.075 0.000 2.130 196 E HA -0.242 4.109 4.350 0.001 0.000 0.196 196 E C 1.933 178.558 176.600 0.043 0.000 0.998 196 E CA 1.871 58.272 56.400 0.001 0.000 0.806 196 E CB -0.026 29.671 29.700 -0.005 0.000 0.738 196 E HN 0.213 nan 8.360 nan 0.000 0.459 197 K N -0.003 120.413 120.400 0.027 0.000 2.217 197 K HA -0.029 4.292 4.320 0.001 0.000 0.202 197 K C 1.354 177.983 176.600 0.049 0.000 1.051 197 K CA 1.191 57.504 56.287 0.044 0.000 0.952 197 K CB 0.105 32.625 32.500 0.033 0.000 0.736 197 K HN -0.028 nan 8.250 nan 0.000 0.453 198 N N 0.094 118.818 118.700 0.040 0.000 2.398 198 N HA -0.072 4.669 4.740 0.001 0.000 0.188 198 N C -0.692 174.861 175.510 0.071 0.000 1.122 198 N CA 0.185 53.259 53.050 0.040 0.000 0.866 198 N CB 0.130 38.625 38.487 0.013 0.000 0.970 198 N HN 0.193 nan 8.380 nan 0.000 0.462 199 Y N 2.785 123.018 120.300 -0.111 0.000 2.504 199 Y HA 0.396 4.947 4.550 0.001 0.000 0.351 199 Y C 0.165 175.975 175.900 -0.151 0.000 0.988 199 Y CA -1.835 56.158 58.100 -0.179 0.000 1.239 199 Y CB -0.483 37.807 38.460 -0.283 0.000 1.128 199 Y HN -0.051 nan 8.280 nan 0.000 0.525 200 A N 5.831 128.693 122.820 0.071 0.000 2.466 200 A HA 0.127 4.448 4.320 0.001 0.000 0.238 200 A C -0.616 176.957 177.584 -0.019 0.000 1.074 200 A CA -0.279 51.768 52.037 0.017 0.000 0.774 200 A CB 0.106 19.054 19.000 -0.087 0.000 1.015 200 A HN 0.868 nan 8.150 nan 0.000 0.498 201 W N 0.612 121.891 121.300 -0.034 0.000 2.315 201 W HA 0.482 5.143 4.660 0.001 0.000 0.316 201 W C 0.932 177.114 176.519 -0.561 0.000 1.211 201 W CA 0.503 57.608 57.345 -0.400 0.000 1.201 201 W CB 1.050 30.105 29.460 -0.676 0.000 1.184 201 W HN 0.940 nan 8.180 nan 0.000 0.544 202 G N 1.592 110.151 108.800 -0.403 0.000 2.507 202 G HA2 0.411 4.372 3.960 0.001 0.000 0.271 202 G HA3 0.411 4.372 3.960 0.001 0.000 0.271 202 G C -2.027 172.494 174.900 -0.632 0.000 1.189 202 G CA -0.410 44.193 45.100 -0.828 0.000 0.859 202 G HN 0.438 nan 8.290 nan 0.000 0.542 203 Y N -0.071 120.130 120.300 -0.165 0.000 2.332 203 Y HA 0.459 5.009 4.550 0.001 0.000 0.326 203 Y C 0.449 176.336 175.900 -0.021 0.000 0.978 203 Y CA -0.792 57.273 58.100 -0.058 0.000 1.205 203 Y CB 1.949 40.383 38.460 -0.043 0.000 1.131 203 Y HN 0.562 nan 8.280 nan 0.000 0.462 204 R N 2.629 123.187 120.500 0.097 0.000 2.480 204 R HA 0.368 4.709 4.340 0.001 0.000 0.306 204 R C -0.420 175.924 176.300 0.073 0.000 0.958 204 R CA -0.375 55.774 56.100 0.081 0.000 0.861 204 R CB 0.747 31.084 30.300 0.061 0.000 1.171 204 R HN 0.851 nan 8.270 nan 0.000 0.445 205 E N 2.897 123.137 120.200 0.066 0.000 2.328 205 E HA -0.286 4.065 4.350 0.001 0.000 0.233 205 E C 0.578 177.207 176.600 0.049 0.000 1.219 205 E CA 0.870 57.299 56.400 0.048 0.000 0.717 205 E CB -1.099 28.621 29.700 0.033 0.000 1.210 205 E HN 1.182 nan 8.360 nan 0.000 0.381 206 G N -0.318 108.527 108.800 0.075 0.000 2.267 206 G HA2 -0.382 3.579 3.960 0.001 0.000 0.257 206 G HA3 -0.382 3.579 3.960 0.001 0.000 0.257 206 G C 0.270 175.251 174.900 0.136 0.000 0.998 206 G CA 0.816 45.962 45.100 0.077 0.000 0.620 206 G HN 0.290 nan 8.290 nan 0.000 0.529 207 K N 1.056 121.515 120.400 0.100 0.000 2.172 207 K HA 0.686 5.006 4.320 0.001 0.000 0.276 207 K C 0.472 177.041 176.600 -0.051 0.000 1.013 207 K CA 0.026 56.330 56.287 0.027 0.000 0.913 207 K CB 1.665 34.150 32.500 -0.025 0.000 1.055 207 K HN 0.498 nan 8.250 nan 0.000 0.461 208 A N 2.429 125.097 122.820 -0.252 0.000 2.454 208 A HA 0.374 4.695 4.320 0.001 0.000 0.260 208 A C -0.052 177.323 177.584 -0.348 0.000 1.106 208 A CA -0.428 51.220 52.037 -0.649 0.000 0.780 208 A CB -0.213 18.177 19.000 -1.016 0.000 1.044 208 A HN 0.534 nan 8.150 nan 0.000 0.498 209 V N 1.028 120.866 119.914 -0.126 0.000 3.007 209 V HA 0.690 4.811 4.120 0.001 0.000 0.311 209 V C -0.638 175.539 176.094 0.138 0.000 1.120 209 V CA -0.869 61.483 62.300 0.088 0.000 0.980 209 V CB 1.294 33.159 31.823 0.070 0.000 1.033 209 V HN 0.945 nan 8.190 nan 0.000 0.429 210 H N 0.448 119.663 119.070 0.242 0.000 2.621 210 H HA 0.663 5.219 4.556 0.001 0.000 0.360 210 H C -0.415 175.013 175.328 0.166 0.000 1.163 210 H CA -0.973 55.146 56.048 0.118 0.000 1.194 210 H CB 2.228 31.915 29.762 -0.124 0.000 1.649 210 H HN 0.779 nan 8.280 nan 0.000 0.532 211 V N 3.116 123.231 119.914 0.336 0.000 2.557 211 V HA -0.027 4.093 4.120 0.001 0.000 0.301 211 V C -0.069 176.153 176.094 0.213 0.000 1.026 211 V CA 0.142 62.593 62.300 0.252 0.000 1.137 211 V CB 0.137 32.114 31.823 0.257 0.000 0.917 211 V HN 0.863 nan 8.190 nan 0.000 0.484 212 S N 7.686 123.495 115.700 0.181 0.000 2.592 212 S HA 0.542 5.013 4.470 0.001 0.000 0.271 212 S C -2.391 172.303 174.600 0.156 0.000 1.326 212 S CA -1.164 57.124 58.200 0.147 0.000 1.024 212 S CB 0.729 63.997 63.200 0.113 0.000 0.921 212 S HN 0.768 nan 8.310 nan 0.000 0.527 213 P HA 0.462 nan 4.420 nan 0.000 0.268 213 P C 0.108 177.471 177.300 0.105 0.000 1.208 213 P CA 0.001 63.153 63.100 0.087 0.000 0.777 213 P CB 0.231 31.960 31.700 0.049 0.000 0.875 214 G N -0.265 108.591 108.800 0.095 0.000 2.692 214 G HA2 0.568 4.528 3.960 0.001 0.000 0.291 214 G HA3 0.568 4.528 3.960 0.001 0.000 0.291 214 G C -1.315 173.598 174.900 0.021 0.000 1.423 214 G CA -0.499 44.661 45.100 0.100 0.000 0.843 214 G HN 0.541 nan 8.290 nan 0.000 0.486 215 A N 0.120 122.944 122.820 0.005 0.000 2.540 215 A HA 0.480 4.801 4.320 0.001 0.000 0.239 215 A C 1.434 178.983 177.584 -0.058 0.000 1.061 215 A CA 0.677 52.697 52.037 -0.030 0.000 0.758 215 A CB -0.497 18.483 19.000 -0.033 0.000 0.991 215 A HN 1.753 nan 8.150 nan 0.000 0.502 216 L N 0.175 121.326 121.223 -0.119 0.000 4.137 216 L HA -0.352 3.989 4.340 0.001 0.000 0.421 216 L C 1.236 177.881 176.870 -0.374 0.000 1.162 216 L CA 0.701 55.416 54.840 -0.208 0.000 0.978 216 L CB -1.996 39.999 42.059 -0.107 0.000 1.957 216 L HN 0.984 nan 8.230 nan 0.000 0.978 217 D N 0.639 120.763 120.400 -0.459 0.000 2.092 217 D HA -0.197 4.444 4.640 0.001 0.000 0.193 217 D C 2.011 177.859 176.300 -0.753 0.000 0.994 217 D CA 1.618 55.025 54.000 -0.989 0.000 0.828 217 D CB -0.223 40.232 40.800 -0.574 0.000 0.963 217 D HN 0.452 nan 8.370 nan 0.000 0.450 218 A N 0.779 123.352 122.820 -0.412 0.000 1.892 218 A HA -0.262 4.059 4.320 0.001 0.000 0.218 218 A C 2.150 179.543 177.584 -0.319 0.000 1.188 218 A CA 2.233 54.122 52.037 -0.247 0.000 0.631 218 A CB -0.794 18.148 19.000 -0.097 0.000 0.822 218 A HN 0.263 nan 8.150 nan 0.000 0.447 219 E N -0.743 119.077 120.200 -0.634 0.000 2.216 219 E HA 0.168 4.518 4.350 0.001 0.000 0.192 219 E C 1.982 178.436 176.600 -0.243 0.000 0.988 219 E CA 1.129 57.087 56.400 -0.736 0.000 0.834 219 E CB -0.177 29.033 29.700 -0.817 0.000 0.772 219 E HN 0.607 nan 8.360 nan 0.000 0.479 220 A N -0.411 122.271 122.820 -0.231 0.000 1.993 220 A HA 0.094 4.415 4.320 0.001 0.000 0.207 220 A C 0.900 178.570 177.584 0.143 0.000 1.224 220 A CA 0.598 52.628 52.037 -0.011 0.000 0.749 220 A CB 0.027 19.081 19.000 0.091 0.000 0.884 220 A HN 0.400 nan 8.150 nan 0.000 0.467 221 Y N -4.183 116.143 120.300 0.044 0.000 3.022 221 Y HA 0.474 5.025 4.550 0.001 0.000 0.275 221 Y C 0.959 176.890 175.900 0.052 0.000 1.071 221 Y CA -0.337 57.805 58.100 0.070 0.000 1.276 221 Y CB -0.380 38.127 38.460 0.077 0.000 1.325 221 Y HN 0.010 nan 8.280 nan 0.000 0.594 222 G N 0.800 109.559 108.800 -0.067 0.000 3.088 222 G HA2 0.333 4.294 3.960 0.001 0.000 0.217 222 G HA3 0.333 4.294 3.960 0.001 0.000 0.217 222 G C -0.149 174.733 174.900 -0.029 0.000 1.159 222 G CA 0.104 45.164 45.100 -0.066 0.000 0.760 222 G HN 0.109 nan 8.290 nan 0.000 0.550 223 V N 0.598 120.501 119.914 -0.018 0.000 2.583 223 V HA 0.402 4.523 4.120 0.001 0.000 0.287 223 V C -0.232 175.775 176.094 -0.145 0.000 1.051 223 V CA -0.378 61.850 62.300 -0.121 0.000 1.010 223 V CB 1.323 32.988 31.823 -0.264 0.000 0.988 223 V HN 0.146 nan 8.190 nan 0.000 0.478 224 K N 2.439 122.707 120.400 -0.220 0.000 2.316 224 K HA 0.792 5.112 4.320 0.001 0.000 0.251 224 K C -0.563 175.900 176.600 -0.228 0.000 0.934 224 K CA -0.213 55.935 56.287 -0.230 0.000 0.802 224 K CB 2.062 34.329 32.500 -0.389 0.000 1.171 224 K HN 0.710 nan 8.250 nan 0.000 0.426 225 S N 0.206 115.842 115.700 -0.106 0.000 2.596 225 S HA 0.568 5.038 4.470 0.001 0.000 0.270 225 S C -1.118 173.549 174.600 0.112 0.000 1.155 225 S CA -0.726 57.427 58.200 -0.079 0.000 0.827 225 S CB 1.040 64.154 63.200 -0.142 0.000 1.130 225 S HN 0.684 nan 8.310 nan 0.000 0.467 226 T N 0.327 114.949 114.554 0.113 0.000 2.881 226 T HA 0.495 4.846 4.350 0.001 0.000 0.278 226 T C 1.258 176.078 174.700 0.199 0.000 0.982 226 T CA -0.473 61.743 62.100 0.193 0.000 0.989 226 T CB 0.728 69.656 68.868 0.099 0.000 1.058 226 T HN 0.476 nan 8.240 nan 0.000 0.529 227 I N 0.628 121.333 120.570 0.225 0.000 2.493 227 I HA -0.009 4.162 4.170 0.001 0.000 0.254 227 I C 2.302 178.597 176.117 0.296 0.000 1.160 227 I CA 1.362 62.810 61.300 0.247 0.000 1.445 227 I CB -0.492 37.677 38.000 0.282 0.000 1.086 227 I HN 0.810 nan 8.210 nan 0.000 0.433 228 E N -0.015 120.263 120.200 0.129 0.000 2.046 228 E HA -0.197 4.153 4.350 0.001 0.000 0.190 228 E C 1.675 178.384 176.600 0.182 0.000 0.982 228 E CA 1.341 57.814 56.400 0.121 0.000 0.800 228 E CB -0.164 29.479 29.700 -0.094 0.000 0.756 228 E HN 0.454 nan 8.360 nan 0.000 0.449 229 D N 0.432 120.912 120.400 0.134 0.000 2.104 229 D HA -0.145 4.496 4.640 0.001 0.000 0.194 229 D C 1.863 178.286 176.300 0.205 0.000 0.994 229 D CA 1.038 55.109 54.000 0.119 0.000 0.830 229 D CB -0.062 40.748 40.800 0.016 0.000 0.959 229 D HN 0.055 nan 8.370 nan 0.000 0.452 230 M N 0.376 120.114 119.600 0.231 0.000 2.213 230 M HA -0.042 4.439 4.480 0.001 0.000 0.263 230 M C 2.224 178.708 176.300 0.307 0.000 1.062 230 M CA 0.769 56.261 55.300 0.320 0.000 1.105 230 M CB -1.171 31.597 32.600 0.281 0.000 1.385 230 M HN -0.008 nan 8.290 nan 0.000 0.417 231 A N -0.192 122.783 122.820 0.258 0.000 1.902 231 A HA -0.198 4.123 4.320 0.001 0.000 0.217 231 A C 2.403 180.060 177.584 0.122 0.000 1.181 231 A CA 1.892 54.033 52.037 0.173 0.000 0.623 231 A CB -0.685 18.432 19.000 0.194 0.000 0.818 231 A HN 0.448 nan 8.150 nan 0.000 0.443 232 R N -1.397 119.204 120.500 0.167 0.000 2.073 232 R HA -0.180 4.161 4.340 0.001 0.000 0.234 232 R C 2.172 178.575 176.300 0.170 0.000 1.134 232 R CA 1.595 57.775 56.100 0.133 0.000 0.952 232 R CB -0.413 29.974 30.300 0.145 0.000 0.850 232 R HN 0.830 nan 8.270 nan 0.000 0.433 233 W N 0.427 121.757 121.300 0.050 0.000 2.325 233 W HA -0.238 4.425 4.660 0.004 0.000 0.299 233 W C 1.340 177.811 176.519 -0.080 0.000 1.215 233 W CA 1.279 58.653 57.345 0.047 0.000 1.244 233 W CB 0.047 29.589 29.460 0.137 0.000 1.140 233 W HN 0.014 nan 8.180 nan 0.000 0.523 234 V N 0.781 120.613 119.914 -0.137 0.000 2.488 234 V HA -0.273 3.847 4.120 0.001 0.000 0.246 234 V C 2.332 178.097 176.094 -0.549 0.000 1.046 234 V CA 1.882 63.892 62.300 -0.484 0.000 1.053 234 V CB -0.691 30.978 31.823 -0.256 0.000 0.679 234 V HN 0.188 nan 8.190 nan 0.000 0.458 235 Q N -0.137 119.491 119.800 -0.286 0.000 2.084 235 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 235 Q C 2.484 178.309 176.000 -0.291 0.000 0.978 235 Q CA 2.008 57.662 55.803 -0.248 0.000 0.844 235 Q CB -0.254 28.409 28.738 -0.126 0.000 0.898 235 Q HN 0.605 nan 8.270 nan 0.000 0.426 236 S N 1.045 116.585 115.700 -0.268 0.000 2.356 236 S HA -0.103 4.368 4.470 0.001 0.000 0.223 236 S C 1.582 175.939 174.600 -0.406 0.000 1.032 236 S CA 1.044 59.093 58.200 -0.251 0.000 1.005 236 S CB -0.255 62.866 63.200 -0.132 0.000 0.867 236 S HN 0.384 nan 8.310 nan 0.000 0.449 237 N N 1.225 119.512 118.700 -0.688 0.000 2.331 237 N HA 0.070 4.811 4.740 0.001 0.000 0.180 237 N C 1.643 176.663 175.510 -0.817 0.000 1.019 237 N CA 0.618 53.163 53.050 -0.842 0.000 0.881 237 N CB -0.229 37.500 38.487 -1.264 0.000 0.972 237 N HN 0.325 nan 8.380 nan 0.000 0.435 238 L N 0.534 121.261 121.223 -0.827 0.000 2.056 238 L HA -0.067 4.274 4.340 0.001 0.000 0.207 238 L C 0.409 177.103 176.870 -0.293 0.000 1.078 238 L CA 1.252 55.779 54.840 -0.522 0.000 0.749 238 L CB 0.089 41.883 42.059 -0.441 0.000 0.901 238 L HN -0.053 nan 8.230 nan 0.000 0.433 239 K N -0.901 119.340 120.400 -0.266 0.000 2.753 239 K HA 0.200 4.521 4.320 0.001 0.000 0.185 239 K C -1.969 174.538 176.600 -0.156 0.000 1.071 239 K CA -1.324 54.857 56.287 -0.176 0.000 0.999 239 K CB 1.444 33.858 32.500 -0.143 0.000 1.244 239 K HN -0.175 nan 8.250 nan 0.000 0.594 240 P HA -0.153 nan 4.420 nan 0.000 0.218 240 P C 1.097 178.352 177.300 -0.075 0.000 1.149 240 P CA 0.776 63.808 63.100 -0.113 0.000 0.817 240 P CB 0.277 31.919 31.700 -0.098 0.000 0.785 241 L N -0.313 120.868 121.223 -0.071 0.000 2.265 241 L HA -0.152 4.189 4.340 0.001 0.000 0.215 241 L C 1.204 178.044 176.870 -0.048 0.000 1.117 241 L CA 1.739 56.547 54.840 -0.053 0.000 0.782 241 L CB -1.097 40.930 42.059 -0.053 0.000 0.914 241 L HN -0.004 nan 8.230 nan 0.000 0.441 242 D N -0.535 119.830 120.400 -0.058 0.000 2.349 242 D HA 0.029 4.670 4.640 0.001 0.000 0.224 242 D C 0.673 176.950 176.300 -0.039 0.000 1.029 242 D CA 0.315 54.285 54.000 -0.050 0.000 0.879 242 D CB 0.243 41.006 40.800 -0.060 0.000 0.906 242 D HN 0.038 nan 8.370 nan 0.000 0.528 243 I N 1.489 122.037 120.570 -0.036 0.000 2.416 243 I HA 0.044 4.214 4.170 0.001 0.000 0.288 243 I C 1.306 177.415 176.117 -0.014 0.000 1.051 243 I CA -0.162 61.127 61.300 -0.020 0.000 1.375 243 I CB 0.905 38.898 38.000 -0.012 0.000 1.407 243 I HN -0.090 nan 8.210 nan 0.000 0.516 244 N N 4.120 122.813 118.700 -0.010 0.000 2.216 244 N HA -0.112 4.629 4.740 0.001 0.000 0.183 244 N C 0.181 175.687 175.510 -0.007 0.000 1.017 244 N CA 0.768 53.812 53.050 -0.010 0.000 0.861 244 N CB 0.144 38.625 38.487 -0.010 0.000 0.986 244 N HN 0.558 nan 8.380 nan 0.000 0.428 245 E N 1.199 121.397 120.200 -0.003 0.000 2.220 245 E HA 0.079 4.430 4.350 0.001 0.000 0.272 245 E C 0.726 177.326 176.600 -0.000 0.000 1.099 245 E CA 0.049 56.448 56.400 -0.002 0.000 0.907 245 E CB 0.902 30.603 29.700 0.001 0.000 1.022 245 E HN 0.077 nan 8.360 nan 0.000 0.428 246 K N 1.156 121.554 120.400 -0.003 0.000 2.063 246 K HA -0.179 4.142 4.320 0.001 0.000 0.208 246 K C 1.888 178.491 176.600 0.004 0.000 1.048 246 K CA 1.961 58.247 56.287 -0.002 0.000 0.928 246 K CB -0.025 32.473 32.500 -0.003 0.000 0.713 246 K HN 0.639 nan 8.250 nan 0.000 0.442 247 T N -0.316 114.242 114.554 0.006 0.000 2.857 247 T HA -0.085 4.265 4.350 0.001 0.000 0.266 247 T C 1.783 176.497 174.700 0.023 0.000 1.048 247 T CA 0.634 62.741 62.100 0.012 0.000 1.139 247 T CB -0.279 68.593 68.868 0.006 0.000 0.874 247 T HN 0.021 nan 8.240 nan 0.000 0.455 248 L N 1.569 122.806 121.223 0.024 0.000 2.017 248 L HA -0.045 4.296 4.340 0.001 0.000 0.208 248 L C 2.858 179.752 176.870 0.040 0.000 1.073 248 L CA 1.967 56.834 54.840 0.044 0.000 0.745 248 L CB -1.059 41.028 42.059 0.047 0.000 0.894 248 L HN 0.411 nan 8.230 nan 0.000 0.432 249 Q N -1.403 118.408 119.800 0.019 0.000 2.112 249 Q HA -0.272 4.069 4.340 0.001 0.000 0.206 249 Q C 2.021 178.025 176.000 0.007 0.000 0.987 249 Q CA 1.918 57.722 55.803 0.002 0.000 0.858 249 Q CB -0.056 28.678 28.738 -0.008 0.000 0.905 249 Q HN 0.559 nan 8.270 nan 0.000 0.420 250 Q N -0.506 119.305 119.800 0.017 0.000 2.123 250 Q HA -0.035 4.305 4.340 0.001 0.000 0.199 250 Q C 2.087 178.117 176.000 0.050 0.000 0.966 250 Q CA 1.308 57.126 55.803 0.025 0.000 0.845 250 Q CB -0.718 28.034 28.738 0.024 0.000 0.907 250 Q HN 0.554 nan 8.270 nan 0.000 0.439 251 G N 1.335 110.173 108.800 0.063 0.000 2.491 251 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 251 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 251 G C 1.577 176.548 174.900 0.118 0.000 1.180 251 G CA 1.016 46.175 45.100 0.098 0.000 0.774 251 G HN 0.337 nan 8.290 nan 0.000 0.562 252 I N 0.231 120.852 120.570 0.084 0.000 2.179 252 I HA -0.189 3.982 4.170 0.001 0.000 0.242 252 I C 3.035 179.184 176.117 0.054 0.000 1.088 252 I CA 1.114 62.452 61.300 0.063 0.000 1.357 252 I CB -0.202 37.779 38.000 -0.032 0.000 1.051 252 I HN 0.125 nan 8.210 nan 0.000 0.409 253 Q N 0.357 120.172 119.800 0.026 0.000 2.181 253 Q HA -0.165 4.176 4.340 0.001 0.000 0.205 253 Q C 2.394 178.425 176.000 0.052 0.000 0.980 253 Q CA 1.496 57.307 55.803 0.013 0.000 0.862 253 Q CB -0.293 28.441 28.738 -0.007 0.000 0.905 253 Q HN 0.568 nan 8.270 nan 0.000 0.429 254 L N -0.232 121.051 121.223 0.099 0.000 2.109 254 L HA -0.069 4.272 4.340 0.001 0.000 0.207 254 L C 2.362 179.392 176.870 0.267 0.000 1.086 254 L CA 0.813 55.750 54.840 0.163 0.000 0.760 254 L CB -0.554 41.609 42.059 0.174 0.000 0.910 254 L HN 0.088 nan 8.230 nan 0.000 0.437 255 A N -0.674 122.303 122.820 0.261 0.000 2.125 255 A HA -0.193 4.128 4.320 0.001 0.000 0.219 255 A C 2.024 179.844 177.584 0.393 0.000 1.156 255 A CA 1.248 53.494 52.037 0.348 0.000 0.671 255 A CB -0.280 18.956 19.000 0.394 0.000 0.794 255 A HN 0.516 nan 8.150 nan 0.000 0.459 256 Q N -0.086 119.856 119.800 0.238 0.000 2.282 256 Q HA 0.168 4.509 4.340 0.001 0.000 0.206 256 Q C -0.106 175.911 176.000 0.028 0.000 0.878 256 Q CA -0.290 55.586 55.803 0.121 0.000 0.944 256 Q CB 0.410 29.145 28.738 -0.004 0.000 1.100 256 Q HN 0.501 nan 8.270 nan 0.000 0.509 257 S N 1.255 116.950 115.700 -0.008 0.000 2.572 257 S HA 0.160 4.631 4.470 0.001 0.000 0.279 257 S C 0.095 174.470 174.600 -0.375 0.000 1.341 257 S CA -0.032 57.989 58.200 -0.299 0.000 1.043 257 S CB 0.507 63.374 63.200 -0.554 0.000 0.887 257 S HN 0.230 nan 8.310 nan 0.000 0.516 258 R N 1.845 122.115 120.500 -0.384 0.000 2.205 258 R HA 0.215 4.556 4.340 0.001 0.000 0.342 258 R C -0.324 175.816 176.300 -0.266 0.000 1.058 258 R CA -0.103 55.894 56.100 -0.171 0.000 0.904 258 R CB 0.281 30.471 30.300 -0.185 0.000 1.089 258 R HN 0.702 nan 8.270 nan 0.000 0.471 259 Y N 0.581 120.879 120.300 -0.002 0.000 2.476 259 Y HA 0.114 4.666 4.550 0.005 0.000 0.283 259 Y C 0.151 175.727 175.900 -0.540 0.000 1.109 259 Y CA 0.250 58.180 58.100 -0.284 0.000 1.246 259 Y CB 0.505 38.785 38.460 -0.300 0.000 1.068 259 Y HN 0.455 nan 8.280 nan 0.000 0.552 260 W N -0.261 121.207 121.300 0.279 0.000 3.107 260 W HA 0.544 5.205 4.660 0.000 0.000 0.331 260 W C -0.910 175.728 176.519 0.198 0.000 1.204 260 W CA -1.028 56.440 57.345 0.204 0.000 1.184 260 W CB 1.125 30.686 29.460 0.169 0.000 1.421 260 W HN -0.462 nan 8.180 nan 0.000 0.544 261 Q N 1.388 121.400 119.800 0.353 0.000 2.340 261 Q HA 0.622 4.962 4.340 0.001 0.000 0.268 261 Q C -1.280 174.754 176.000 0.056 0.000 1.031 261 Q CA -0.411 55.442 55.803 0.083 0.000 0.804 261 Q CB 2.386 31.102 28.738 -0.036 0.000 1.286 261 Q HN 0.438 nan 8.270 nan 0.000 0.448 262 T N 2.754 117.291 114.554 -0.029 0.000 2.840 262 T HA 0.617 4.968 4.350 0.001 0.000 0.287 262 T C 0.429 175.075 174.700 -0.090 0.000 0.991 262 T CA 0.803 62.883 62.100 -0.033 0.000 0.964 262 T CB 0.817 69.681 68.868 -0.006 0.000 0.954 262 T HN 0.998 nan 8.240 nan 0.000 0.438 263 G N 5.356 114.106 108.800 -0.083 0.000 2.629 263 G HA2 -0.320 3.641 3.960 0.001 0.000 0.313 263 G HA3 -0.320 3.641 3.960 0.001 0.000 0.313 263 G C 0.321 175.132 174.900 -0.149 0.000 1.217 263 G CA 0.887 45.932 45.100 -0.092 0.000 0.994 263 G HN 0.938 nan 8.290 nan 0.000 0.549 264 D N -0.335 119.977 120.400 -0.146 0.000 2.402 264 D HA 0.357 4.997 4.640 0.001 0.000 0.216 264 D C 0.995 177.151 176.300 -0.240 0.000 1.128 264 D CA 0.010 53.900 54.000 -0.183 0.000 0.833 264 D CB 0.128 40.877 40.800 -0.084 0.000 0.971 264 D HN 0.453 nan 8.370 nan 0.000 0.503 265 M N 0.982 120.440 119.600 -0.237 0.000 2.363 265 M HA 0.376 4.857 4.480 0.001 0.000 0.343 265 M C -1.630 174.525 176.300 -0.242 0.000 1.165 265 M CA -0.508 54.733 55.300 -0.098 0.000 1.046 265 M CB 1.386 34.020 32.600 0.055 0.000 1.648 265 M HN -0.126 nan 8.290 nan 0.000 0.452 266 Y N 1.806 122.222 120.300 0.193 0.000 2.409 266 Y HA 0.373 4.920 4.550 -0.005 0.000 0.343 266 Y C -0.217 175.845 175.900 0.271 0.000 0.973 266 Y CA -0.759 57.465 58.100 0.206 0.000 1.064 266 Y CB 1.532 40.080 38.460 0.146 0.000 1.207 266 Y HN 0.539 nan 8.280 nan 0.000 0.452 267 Q N 2.045 122.128 119.800 0.472 0.000 2.331 267 Q HA 0.541 4.882 4.340 0.001 0.000 0.257 267 Q C 0.018 176.313 176.000 0.492 0.000 0.957 267 Q CA -0.242 55.840 55.803 0.465 0.000 0.923 267 Q CB 1.119 30.147 28.738 0.482 0.000 1.212 267 Q HN 0.895 nan 8.270 nan 0.000 0.443 268 G N 2.797 111.861 108.800 0.440 0.000 2.574 268 G HA2 0.470 4.430 3.960 0.001 0.000 0.248 268 G HA3 0.470 4.430 3.960 0.001 0.000 0.248 268 G C -0.864 174.216 174.900 0.300 0.000 1.422 268 G CA -0.820 44.563 45.100 0.471 0.000 1.051 268 G HN 0.609 nan 8.290 nan 0.000 0.560 269 L N 1.035 122.404 121.223 0.244 0.000 2.259 269 L HA 0.446 4.787 4.340 0.001 0.000 0.288 269 L C 1.445 178.357 176.870 0.072 0.000 1.051 269 L CA 0.377 55.222 54.840 0.009 0.000 0.824 269 L CB 0.486 42.515 42.059 -0.050 0.000 1.206 269 L HN 1.023 nan 8.230 nan 0.000 0.429 270 G N 2.246 111.053 108.800 0.013 0.000 4.754 270 G HA2 -0.323 3.638 3.960 0.001 0.000 0.222 270 G HA3 -0.323 3.638 3.960 0.001 0.000 0.222 270 G C 0.093 175.057 174.900 0.106 0.000 1.377 270 G CA 0.010 45.125 45.100 0.026 0.000 0.942 270 G HN 0.549 nan 8.290 nan 0.000 0.671 271 W N 2.362 123.786 121.300 0.206 0.000 2.187 271 W HA 0.522 5.185 4.660 0.005 0.000 0.348 271 W C 0.950 177.607 176.519 0.231 0.000 1.282 271 W CA 0.036 57.497 57.345 0.193 0.000 1.271 271 W CB 0.300 29.847 29.460 0.146 0.000 1.170 271 W HN 0.422 nan 8.180 nan 0.000 0.583 272 E N 1.102 121.639 120.200 0.562 0.000 2.299 272 E HA 0.661 5.012 4.350 0.001 0.000 0.265 272 E C -0.913 175.988 176.600 0.502 0.000 0.911 272 E CA -1.210 55.488 56.400 0.496 0.000 0.789 272 E CB 1.801 31.773 29.700 0.453 0.000 1.246 272 E HN 0.184 nan 8.360 nan 0.000 0.427 273 M N 1.473 121.334 119.600 0.436 0.000 2.470 273 M HA 0.438 4.919 4.480 0.001 0.000 0.285 273 M C -1.734 174.812 176.300 0.411 0.000 1.213 273 M CA -0.316 55.186 55.300 0.337 0.000 0.901 273 M CB 1.808 34.535 32.600 0.211 0.000 1.718 273 M HN 0.274 nan 8.290 nan 0.000 0.469 274 L N 0.644 122.075 121.223 0.347 0.000 2.371 274 L HA 0.583 4.924 4.340 0.001 0.000 0.262 274 L C -0.643 176.414 176.870 0.311 0.000 1.006 274 L CA -0.668 54.379 54.840 0.344 0.000 0.818 274 L CB 1.758 43.925 42.059 0.180 0.000 1.354 274 L HN 0.559 nan 8.230 nan 0.000 0.415 275 D N 0.707 121.283 120.400 0.293 0.000 2.443 275 D HA -0.050 4.591 4.640 0.001 0.000 0.239 275 D C -0.849 175.601 176.300 0.251 0.000 1.136 275 D CA 0.254 54.381 54.000 0.211 0.000 0.879 275 D CB 1.029 41.923 40.800 0.157 0.000 1.195 275 D HN 0.362 nan 8.370 nan 0.000 0.443 276 W N 4.097 125.451 121.300 0.091 0.000 2.417 276 W HA 0.269 4.933 4.660 0.007 0.000 0.317 276 W C -2.186 174.378 176.519 0.075 0.000 1.121 276 W CA -1.730 55.681 57.345 0.109 0.000 1.208 276 W CB 0.988 30.523 29.460 0.125 0.000 1.253 276 W HN 0.247 nan 8.180 nan 0.000 0.533 277 P HA 0.136 nan 4.420 nan 0.000 0.272 277 P C -0.581 176.397 177.300 -0.536 0.000 1.230 277 P CA -0.030 62.248 63.100 -1.370 0.000 0.788 277 P CB 1.274 32.328 31.700 -1.076 0.000 0.949 278 V N -1.286 118.345 119.914 -0.471 0.000 2.612 278 V HA 0.423 4.544 4.120 0.001 0.000 0.301 278 V C 0.378 176.293 176.094 -0.298 0.000 1.046 278 V CA -1.193 60.957 62.300 -0.250 0.000 0.946 278 V CB 1.208 32.883 31.823 -0.247 0.000 1.003 278 V HN 0.563 nan 8.190 nan 0.000 0.459 279 N N 5.130 123.668 118.700 -0.269 0.000 2.438 279 N HA 0.201 4.942 4.740 0.001 0.000 0.267 279 N C -1.325 173.913 175.510 -0.454 0.000 1.222 279 N CA -1.733 51.132 53.050 -0.310 0.000 0.930 279 N CB 1.435 39.788 38.487 -0.224 0.000 1.083 279 N HN 0.551 nan 8.380 nan 0.000 0.476 280 P HA -0.066 nan 4.420 nan 0.000 0.219 280 P C 0.537 177.485 177.300 -0.587 0.000 1.150 280 P CA 0.734 63.249 63.100 -0.975 0.000 0.814 280 P CB 0.492 31.097 31.700 -1.825 0.000 0.787 281 D N -0.215 119.920 120.400 -0.442 0.000 2.172 281 D HA -0.146 4.495 4.640 0.001 0.000 0.196 281 D C 2.158 178.321 176.300 -0.229 0.000 0.999 281 D CA 1.267 55.096 54.000 -0.284 0.000 0.856 281 D CB -0.558 40.110 40.800 -0.220 0.000 0.934 281 D HN 0.138 nan 8.370 nan 0.000 0.453 282 S N 0.013 115.568 115.700 -0.242 0.000 2.338 282 S HA -0.107 4.364 4.470 0.001 0.000 0.218 282 S C 2.207 176.720 174.600 -0.145 0.000 1.032 282 S CA 1.195 59.291 58.200 -0.174 0.000 0.999 282 S CB -0.203 62.895 63.200 -0.170 0.000 0.905 282 S HN 0.379 nan 8.310 nan 0.000 0.439 283 I N -0.436 120.010 120.570 -0.207 0.000 2.315 283 I HA -0.025 4.145 4.170 0.001 0.000 0.248 283 I C 2.093 178.175 176.117 -0.059 0.000 1.117 283 I CA 1.201 62.436 61.300 -0.108 0.000 1.404 283 I CB -0.579 37.270 38.000 -0.252 0.000 1.071 283 I HN 0.245 nan 8.210 nan 0.000 0.419 284 I N 2.003 122.483 120.570 -0.150 0.000 2.133 284 I HA -0.229 3.941 4.170 0.001 0.000 0.238 284 I C 2.348 178.412 176.117 -0.088 0.000 1.074 284 I CA 1.519 62.750 61.300 -0.116 0.000 1.342 284 I CB -0.712 37.195 38.000 -0.156 0.000 1.053 284 I HN 0.278 nan 8.210 nan 0.000 0.404 285 N N 1.223 119.863 118.700 -0.099 0.000 2.188 285 N HA -0.111 4.630 4.740 0.001 0.000 0.184 285 N C 1.903 177.379 175.510 -0.057 0.000 1.018 285 N CA 1.549 54.553 53.050 -0.076 0.000 0.858 285 N CB -0.792 37.646 38.487 -0.082 0.000 0.989 285 N HN 0.436 nan 8.380 nan 0.000 0.426 286 G N 0.363 109.135 108.800 -0.047 0.000 2.470 286 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 286 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 286 G C 1.583 176.473 174.900 -0.016 0.000 1.121 286 G CA 1.275 46.363 45.100 -0.020 0.000 0.766 286 G HN 0.520 nan 8.290 nan 0.000 0.553 287 S N -0.554 115.134 115.700 -0.019 0.000 2.524 287 S HA 0.057 4.528 4.470 0.001 0.000 0.216 287 S C 0.712 175.266 174.600 -0.076 0.000 0.987 287 S CA -0.025 58.151 58.200 -0.040 0.000 0.909 287 S CB 0.050 63.232 63.200 -0.030 0.000 0.781 287 S HN 0.260 nan 8.310 nan 0.000 0.521 288 D N 1.962 122.322 120.400 -0.066 0.000 2.455 288 D HA 0.088 4.729 4.640 0.001 0.000 0.241 288 D C 0.541 176.799 176.300 -0.070 0.000 1.138 288 D CA 0.018 53.979 54.000 -0.065 0.000 0.877 288 D CB 0.632 41.401 40.800 -0.051 0.000 1.187 288 D HN 0.064 nan 8.370 nan 0.000 0.451 289 N N 2.866 121.523 118.700 -0.070 0.000 2.205 289 N HA -0.207 4.534 4.740 0.001 0.000 0.186 289 N C 1.591 177.069 175.510 -0.053 0.000 1.015 289 N CA 0.902 53.907 53.050 -0.074 0.000 0.862 289 N CB -0.205 38.246 38.487 -0.059 0.000 0.986 289 N HN 0.639 nan 8.380 nan 0.000 0.429 290 K N 0.531 120.908 120.400 -0.038 0.000 2.360 290 K HA -0.053 4.268 4.320 0.001 0.000 0.201 290 K C 1.598 178.182 176.600 -0.028 0.000 1.046 290 K CA 0.940 57.212 56.287 -0.024 0.000 0.945 290 K CB 0.006 32.495 32.500 -0.019 0.000 0.750 290 K HN 0.203 nan 8.250 nan 0.000 0.464 291 I N 0.738 121.283 120.570 -0.041 0.000 2.900 291 I HA 0.006 4.176 4.170 0.001 0.000 0.251 291 I C 2.514 178.599 176.117 -0.054 0.000 1.102 291 I CA 0.545 61.820 61.300 -0.041 0.000 1.457 291 I CB -0.270 37.705 38.000 -0.041 0.000 1.285 291 I HN 0.168 nan 8.210 nan 0.000 0.459 292 A N 1.129 123.898 122.820 -0.084 0.000 1.986 292 A HA -0.140 4.181 4.320 0.001 0.000 0.220 292 A C 2.096 179.579 177.584 -0.167 0.000 1.171 292 A CA 1.581 53.532 52.037 -0.143 0.000 0.640 292 A CB -0.729 18.146 19.000 -0.208 0.000 0.811 292 A HN 0.456 nan 8.150 nan 0.000 0.451 293 L N -1.325 119.835 121.223 -0.105 0.000 2.640 293 L HA 0.285 4.625 4.340 0.001 0.000 0.230 293 L C 1.085 177.968 176.870 0.021 0.000 1.123 293 L CA -0.075 54.743 54.840 -0.038 0.000 0.900 293 L CB -0.199 41.848 42.059 -0.020 0.000 1.146 293 L HN 0.356 nan 8.230 nan 0.000 0.484 294 A N 0.789 123.612 122.820 0.005 0.000 2.316 294 A HA 0.679 5.000 4.320 0.001 0.000 0.284 294 A C 0.483 178.078 177.584 0.019 0.000 1.115 294 A CA -0.246 51.806 52.037 0.025 0.000 0.812 294 A CB 0.514 19.518 19.000 0.006 0.000 1.064 294 A HN 0.191 nan 8.150 nan 0.000 0.489 295 A N 2.403 125.247 122.820 0.040 0.000 2.511 295 A HA 0.514 4.835 4.320 0.001 0.000 0.242 295 A C 0.411 177.912 177.584 -0.140 0.000 1.069 295 A CA 0.147 52.142 52.037 -0.069 0.000 0.763 295 A CB 0.039 18.980 19.000 -0.098 0.000 1.001 295 A HN 0.735 nan 8.150 nan 0.000 0.498 296 R N 2.455 122.840 120.500 -0.192 0.000 2.621 296 R HA 0.440 4.781 4.340 0.001 0.000 0.284 296 R C -3.115 173.053 176.300 -0.220 0.000 0.998 296 R CA -2.005 53.997 56.100 -0.164 0.000 0.895 296 R CB 2.098 32.346 30.300 -0.087 0.000 1.195 296 R HN 0.544 nan 8.270 nan 0.000 0.450 297 P HA 0.056 nan 4.420 nan 0.000 0.268 297 P C -0.169 177.068 177.300 -0.104 0.000 1.205 297 P CA -0.151 62.839 63.100 -0.183 0.000 0.771 297 P CB 0.815 32.438 31.700 -0.129 0.000 0.858 298 V N 0.075 119.936 119.914 -0.089 0.000 2.715 298 V HA 0.611 4.731 4.120 0.001 0.000 0.310 298 V C -0.160 176.043 176.094 0.181 0.000 1.054 298 V CA -1.160 61.166 62.300 0.043 0.000 0.928 298 V CB 1.984 33.788 31.823 -0.033 0.000 1.007 298 V HN 0.511 nan 8.190 nan 0.000 0.437 299 K N 3.090 123.650 120.400 0.265 0.000 2.235 299 K HA 0.790 5.111 4.320 0.001 0.000 0.266 299 K C 0.047 176.871 176.600 0.372 0.000 0.980 299 K CA -0.323 56.122 56.287 0.263 0.000 0.849 299 K CB 1.640 34.229 32.500 0.148 0.000 1.098 299 K HN 1.235 nan 8.250 nan 0.000 0.445 300 A N 5.064 128.083 122.820 0.332 0.000 2.540 300 A HA 0.182 4.503 4.320 0.001 0.000 0.239 300 A C -0.060 177.509 177.584 -0.024 0.000 1.061 300 A CA -0.062 51.999 52.037 0.039 0.000 0.758 300 A CB -0.269 18.730 19.000 -0.003 0.000 0.991 300 A HN 0.809 nan 8.150 nan 0.000 0.502 301 I N 2.836 123.316 120.570 -0.150 0.000 2.287 301 I HA 0.186 4.357 4.170 0.001 0.000 0.290 301 I C -0.086 175.945 176.117 -0.143 0.000 1.069 301 I CA 0.233 61.479 61.300 -0.090 0.000 1.237 301 I CB 1.078 39.048 38.000 -0.051 0.000 1.418 301 I HN 0.537 nan 8.210 nan 0.000 0.481 302 T N 6.582 121.085 114.554 -0.085 0.000 2.874 302 T HA 0.393 4.744 4.350 0.001 0.000 0.321 302 T C -1.751 172.916 174.700 -0.054 0.000 1.075 302 T CA -1.002 61.053 62.100 -0.075 0.000 0.966 302 T CB 0.572 69.415 68.868 -0.042 0.000 1.001 302 T HN 0.421 nan 8.240 nan 0.000 0.476 303 P HA 0.472 nan 4.420 nan 0.000 0.278 303 P C -2.999 174.219 177.300 -0.137 0.000 1.258 303 P CA -1.989 61.057 63.100 -0.089 0.000 0.811 303 P CB -0.021 31.639 31.700 -0.067 0.000 1.063 304 P HA 0.035 nan 4.420 nan 0.000 0.264 304 P C -0.219 176.919 177.300 -0.270 0.000 1.183 304 P CA 0.423 63.327 63.100 -0.326 0.000 0.763 304 P CB -0.145 31.193 31.700 -0.604 0.000 0.807 305 T N 5.896 120.297 114.554 -0.255 0.000 2.853 305 T HA 0.191 4.541 4.350 0.001 0.000 0.298 305 T C -2.044 172.512 174.700 -0.240 0.000 0.978 305 T CA -0.793 61.177 62.100 -0.216 0.000 1.152 305 T CB -0.338 68.396 68.868 -0.223 0.000 0.914 305 T HN 0.292 nan 8.240 nan 0.000 0.539 306 P HA 0.198 nan 4.420 nan 0.000 0.270 306 P C -0.527 176.690 177.300 -0.139 0.000 1.223 306 P CA -0.505 62.506 63.100 -0.148 0.000 0.785 306 P CB 0.298 31.936 31.700 -0.103 0.000 0.923 307 A N 2.097 124.852 122.820 -0.109 0.000 2.567 307 A HA 0.001 4.322 4.320 0.001 0.000 0.263 307 A C 0.225 177.751 177.584 -0.097 0.000 1.030 307 A CA 0.299 52.279 52.037 -0.096 0.000 0.833 307 A CB -1.099 17.858 19.000 -0.072 0.000 0.924 307 A HN 0.361 nan 8.150 nan 0.000 0.518 308 V N 6.534 126.381 119.914 -0.111 0.000 2.427 308 V HA 0.072 4.193 4.120 0.001 0.000 0.268 308 V C 1.628 177.681 176.094 -0.069 0.000 1.046 308 V CA -0.358 61.886 62.300 -0.093 0.000 0.970 308 V CB 0.706 32.458 31.823 -0.118 0.000 1.001 308 V HN 1.030 nan 8.190 nan 0.000 0.476 309 R N 4.086 124.553 120.500 -0.055 0.000 2.091 309 R HA -0.092 4.249 4.340 0.001 0.000 0.238 309 R C 1.422 177.700 176.300 -0.037 0.000 1.136 309 R CA 1.505 57.574 56.100 -0.052 0.000 0.959 309 R CB -0.312 29.960 30.300 -0.046 0.000 0.856 309 R HN 0.724 nan 8.270 nan 0.000 0.437 310 A N 2.003 124.829 122.820 0.009 0.000 3.074 310 A HA 0.223 4.544 4.320 0.001 0.000 0.251 310 A C -0.351 177.322 177.584 0.149 0.000 1.695 310 A CA -0.054 52.039 52.037 0.094 0.000 1.343 310 A CB -0.127 18.959 19.000 0.143 0.000 1.078 310 A HN 0.087 nan 8.150 nan 0.000 0.644 311 S N 0.054 115.797 115.700 0.073 0.000 2.600 311 S HA 0.519 4.990 4.470 0.001 0.000 0.300 311 S C -0.711 173.956 174.600 0.111 0.000 1.087 311 S CA -0.628 57.640 58.200 0.114 0.000 0.965 311 S CB 1.150 64.347 63.200 -0.006 0.000 1.089 311 S HN 0.659 nan 8.310 nan 0.000 0.496 312 W N 3.410 124.730 121.300 0.033 0.000 2.332 312 W HA 0.524 5.182 4.660 -0.004 0.000 0.306 312 W C -1.812 174.561 176.519 -0.244 0.000 1.149 312 W CA -0.530 56.771 57.345 -0.074 0.000 1.271 312 W CB 0.483 30.001 29.460 0.098 0.000 1.243 312 W HN 0.329 nan 8.180 nan 0.000 0.459 313 V N 7.710 127.158 119.914 -0.776 0.000 2.417 313 V HA 0.402 4.523 4.120 0.001 0.000 0.291 313 V C -0.112 175.510 176.094 -0.787 0.000 1.024 313 V CA -0.426 61.373 62.300 -0.836 0.000 0.861 313 V CB 1.193 32.031 31.823 -1.641 0.000 0.985 313 V HN 0.663 nan 8.190 nan 0.000 0.436 314 H N 2.536 121.501 119.070 -0.175 0.000 2.990 314 H HA 0.914 5.473 4.556 0.005 0.000 0.336 314 H C -1.266 174.333 175.328 0.452 0.000 1.306 314 H CA -1.291 54.809 56.048 0.086 0.000 1.118 314 H CB 2.291 32.140 29.762 0.145 0.000 1.856 314 H HN 0.428 nan 8.280 nan 0.000 0.538 315 K N 1.342 121.880 120.400 0.229 0.000 2.575 315 K HA 0.229 4.550 4.320 0.001 0.000 0.255 315 K C -1.254 175.481 176.600 0.224 0.000 0.953 315 K CA -0.050 56.315 56.287 0.129 0.000 0.840 315 K CB 1.880 34.428 32.500 0.080 0.000 1.303 315 K HN 0.923 nan 8.250 nan 0.000 0.438 316 T N 0.077 114.769 114.554 0.230 0.000 2.882 316 T HA 0.815 5.166 4.350 0.001 0.000 0.287 316 T C 0.442 175.244 174.700 0.171 0.000 1.014 316 T CA -0.240 62.013 62.100 0.256 0.000 1.049 316 T CB 1.466 70.391 68.868 0.094 0.000 1.001 316 T HN 0.647 nan 8.240 nan 0.000 0.525 317 G N -0.647 108.256 108.800 0.171 0.000 2.720 317 G HA2 0.724 4.684 3.960 0.001 0.000 0.295 317 G HA3 0.724 4.684 3.960 0.001 0.000 0.295 317 G C -1.578 173.414 174.900 0.154 0.000 1.437 317 G CA -0.584 44.616 45.100 0.168 0.000 0.886 317 G HN 1.112 nan 8.290 nan 0.000 0.509 318 A N 0.300 123.209 122.820 0.147 0.000 2.572 318 A HA 0.980 5.300 4.320 0.001 0.000 0.295 318 A C 0.076 177.755 177.584 0.159 0.000 1.072 318 A CA 0.077 52.207 52.037 0.154 0.000 0.691 318 A CB 1.729 20.783 19.000 0.089 0.000 1.291 318 A HN 1.825 nan 8.150 nan 0.000 0.404 319 T N -1.920 112.768 114.554 0.222 0.000 2.807 319 T HA 0.615 4.966 4.350 0.001 0.000 0.277 319 T C 1.347 176.162 174.700 0.192 0.000 1.006 319 T CA 0.132 62.345 62.100 0.188 0.000 1.006 319 T CB 1.019 70.052 68.868 0.275 0.000 1.274 319 T HN 1.461 nan 8.240 nan 0.000 0.569 320 G N -0.404 108.491 108.800 0.158 0.000 2.475 320 G HA2 0.124 4.085 3.960 0.001 0.000 0.220 320 G HA3 0.124 4.085 3.960 0.001 0.000 0.220 320 G C 1.137 176.131 174.900 0.156 0.000 1.125 320 G CA 0.597 45.775 45.100 0.130 0.000 0.755 320 G HN 1.151 nan 8.290 nan 0.000 0.565 321 G N -1.417 107.522 108.800 0.232 0.000 3.377 321 G HA2 0.488 4.448 3.960 0.001 0.000 0.257 321 G HA3 0.488 4.448 3.960 0.001 0.000 0.257 321 G C -0.413 174.480 174.900 -0.012 0.000 1.038 321 G CA -0.462 44.696 45.100 0.097 0.000 0.809 321 G HN 0.193 nan 8.290 nan 0.000 0.526 322 F N -0.603 119.481 119.950 0.223 0.000 2.613 322 F HA 0.712 5.239 4.527 0.001 0.000 0.314 322 F C 0.280 176.220 175.800 0.234 0.000 1.075 322 F CA -1.007 57.163 58.000 0.283 0.000 0.945 322 F CB 2.499 41.689 39.000 0.317 0.000 1.310 322 F HN 0.028 nan 8.300 nan 0.000 0.467 323 G N 0.763 109.836 108.800 0.455 0.000 2.732 323 G HA2 0.594 4.555 3.960 0.001 0.000 0.295 323 G HA3 0.594 4.555 3.960 0.001 0.000 0.295 323 G C -1.699 173.372 174.900 0.284 0.000 1.456 323 G CA -0.589 44.662 45.100 0.251 0.000 1.050 323 G HN 0.583 nan 8.290 nan 0.000 0.525 324 S N -0.009 115.829 115.700 0.230 0.000 2.667 324 S HA 0.845 5.315 4.470 0.001 0.000 0.292 324 S C -1.788 173.012 174.600 0.332 0.000 1.126 324 S CA -0.669 57.694 58.200 0.272 0.000 0.881 324 S CB 2.114 65.470 63.200 0.260 0.000 1.132 324 S HN 0.742 nan 8.310 nan 0.000 0.492 325 Y N 0.341 120.751 120.300 0.184 0.000 2.474 325 Y HA 0.520 5.069 4.550 -0.000 0.000 0.326 325 Y C -2.034 174.020 175.900 0.256 0.000 1.160 325 Y CA -0.800 57.424 58.100 0.206 0.000 1.056 325 Y CB 0.859 39.441 38.460 0.204 0.000 1.330 325 Y HN 0.476 nan 8.280 nan 0.000 0.447 326 V N 4.548 124.308 119.914 -0.257 0.000 2.577 326 V HA 0.968 5.089 4.120 0.001 0.000 0.303 326 V C -0.623 175.207 176.094 -0.440 0.000 1.042 326 V CA -0.348 61.873 62.300 -0.131 0.000 0.872 326 V CB 1.330 33.342 31.823 0.315 0.000 0.998 326 V HN 0.987 nan 8.190 nan 0.000 0.423 327 A N 4.924 127.487 122.820 -0.429 0.000 2.449 327 A HA 1.061 5.382 4.320 0.001 0.000 0.302 327 A C -1.150 176.132 177.584 -0.503 0.000 1.048 327 A CA -0.533 51.121 52.037 -0.639 0.000 0.708 327 A CB 1.791 20.306 19.000 -0.809 0.000 1.274 327 A HN 1.369 nan 8.150 nan 0.000 0.410 328 F N -0.711 118.764 119.950 -0.791 0.000 2.668 328 F HA 0.831 5.360 4.527 0.003 0.000 0.309 328 F C -1.433 173.993 175.800 -0.623 0.000 1.117 328 F CA -1.277 56.343 58.000 -0.635 0.000 0.951 328 F CB 1.302 40.000 39.000 -0.503 0.000 1.323 328 F HN 0.312 nan 8.300 nan 0.000 0.451 329 I N 2.174 122.570 120.570 -0.289 0.000 2.493 329 I HA 0.323 4.494 4.170 0.001 0.000 0.279 329 I C -2.208 173.798 176.117 -0.186 0.000 1.045 329 I CA -1.850 59.247 61.300 -0.337 0.000 1.106 329 I CB 1.948 39.606 38.000 -0.571 0.000 1.216 329 I HN 0.364 nan 8.210 nan 0.000 0.459 330 P HA -0.215 nan 4.420 nan 0.000 0.215 330 P C 1.459 178.686 177.300 -0.122 0.000 1.157 330 P CA 1.175 64.227 63.100 -0.079 0.000 0.874 330 P CB 0.368 32.034 31.700 -0.056 0.000 0.790 331 E N 0.130 120.254 120.200 -0.127 0.000 2.209 331 E HA -0.201 4.150 4.350 0.001 0.000 0.196 331 E C 1.337 177.853 176.600 -0.140 0.000 0.993 331 E CA 1.475 57.809 56.400 -0.110 0.000 0.819 331 E CB -0.455 29.204 29.700 -0.068 0.000 0.745 331 E HN 0.069 nan 8.360 nan 0.000 0.477 332 K N 0.109 120.386 120.400 -0.205 0.000 2.358 332 K HA 0.088 4.408 4.320 0.001 0.000 0.200 332 K C -0.364 176.115 176.600 -0.203 0.000 1.030 332 K CA 0.529 56.690 56.287 -0.211 0.000 1.097 332 K CB 0.538 32.864 32.500 -0.290 0.000 0.862 332 K HN 0.190 nan 8.250 nan 0.000 0.534 333 E N 0.786 120.875 120.200 -0.185 0.000 2.389 333 E HA -0.219 4.131 4.350 0.001 0.000 0.243 333 E C -0.771 175.725 176.600 -0.174 0.000 1.154 333 E CA 0.208 56.502 56.400 -0.176 0.000 0.723 333 E CB -1.622 27.975 29.700 -0.172 0.000 1.261 333 E HN 0.054 nan 8.360 nan 0.000 0.390 334 L N -0.255 120.867 121.223 -0.168 0.000 2.436 334 L HA 0.806 5.146 4.340 0.001 0.000 0.268 334 L C 0.019 176.816 176.870 -0.122 0.000 0.974 334 L CA 0.270 55.031 54.840 -0.131 0.000 0.826 334 L CB 2.107 44.067 42.059 -0.165 0.000 1.291 334 L HN 0.122 nan 8.230 nan 0.000 0.406 335 G N 3.962 112.723 108.800 -0.064 0.000 2.608 335 G HA2 0.606 4.567 3.960 0.001 0.000 0.291 335 G HA3 0.606 4.567 3.960 0.001 0.000 0.291 335 G C -2.249 172.652 174.900 0.002 0.000 1.425 335 G CA -0.475 44.589 45.100 -0.061 0.000 0.787 335 G HN 0.756 nan 8.290 nan 0.000 0.484 336 I N -0.160 120.415 120.570 0.009 0.000 2.722 336 I HA 0.648 4.818 4.170 0.001 0.000 0.295 336 I C -1.237 174.943 176.117 0.105 0.000 1.161 336 I CA -1.020 60.332 61.300 0.085 0.000 1.032 336 I CB 2.330 40.406 38.000 0.127 0.000 1.244 336 I HN 0.360 nan 8.210 nan 0.000 0.421 337 V N 7.405 127.417 119.914 0.163 0.000 2.487 337 V HA 0.507 4.627 4.120 0.001 0.000 0.298 337 V C -0.378 175.854 176.094 0.229 0.000 1.028 337 V CA -0.438 61.978 62.300 0.194 0.000 0.860 337 V CB 1.696 33.644 31.823 0.209 0.000 0.991 337 V HN 0.640 nan 8.190 nan 0.000 0.427 338 M N 6.347 126.099 119.600 0.252 0.000 2.085 338 M HA 0.587 5.068 4.480 0.001 0.000 0.309 338 M C -1.278 175.140 176.300 0.197 0.000 0.947 338 M CA -0.146 55.307 55.300 0.256 0.000 0.918 338 M CB 1.585 34.386 32.600 0.334 0.000 1.504 338 M HN 0.412 nan 8.290 nan 0.000 0.420 339 L N 3.025 124.270 121.223 0.037 0.000 2.325 339 L HA 0.959 5.300 4.340 0.001 0.000 0.281 339 L C -0.349 176.404 176.870 -0.195 0.000 1.004 339 L CA -0.717 54.014 54.840 -0.181 0.000 0.823 339 L CB 1.586 43.230 42.059 -0.693 0.000 1.236 339 L HN 0.748 nan 8.230 nan 0.000 0.415 340 A N 2.140 125.097 122.820 0.229 0.000 2.414 340 A HA 0.597 4.918 4.320 0.001 0.000 0.306 340 A C -0.291 177.656 177.584 0.606 0.000 1.054 340 A CA -0.768 51.521 52.037 0.419 0.000 0.724 340 A CB 1.230 20.460 19.000 0.382 0.000 1.267 340 A HN 0.756 nan 8.150 nan 0.000 0.418 341 N N 1.470 120.469 118.700 0.498 0.000 2.758 341 N HA 0.153 4.894 4.740 0.001 0.000 0.293 341 N C -0.454 175.058 175.510 0.003 0.000 1.273 341 N CA -0.055 52.977 53.050 -0.029 0.000 1.022 341 N CB 0.255 38.686 38.487 -0.094 0.000 1.334 341 N HN 0.592 nan 8.380 nan 0.000 0.519 342 K N 0.280 120.779 120.400 0.164 0.000 2.525 342 K HA 0.203 4.524 4.320 0.001 0.000 0.254 342 K C -1.553 175.234 176.600 0.312 0.000 0.934 342 K CA -0.690 55.709 56.287 0.186 0.000 0.802 342 K CB 1.353 33.956 32.500 0.171 0.000 1.295 342 K HN -0.021 nan 8.250 nan 0.000 0.433 343 N N 4.023 122.863 118.700 0.232 0.000 2.508 343 N HA 0.082 4.823 4.740 0.001 0.000 0.253 343 N C -1.350 174.273 175.510 0.190 0.000 1.145 343 N CA -0.025 53.141 53.050 0.193 0.000 0.973 343 N CB -0.219 38.351 38.487 0.138 0.000 1.305 343 N HN 0.426 nan 8.380 nan 0.000 0.506 344 Y N 1.377 121.720 120.300 0.072 0.000 2.496 344 Y HA 0.739 5.290 4.550 0.001 0.000 0.331 344 Y C -2.390 173.527 175.900 0.030 0.000 1.140 344 Y CA -3.156 54.969 58.100 0.042 0.000 1.166 344 Y CB -0.036 38.443 38.460 0.032 0.000 1.249 344 Y HN 0.280 nan 8.280 nan 0.000 0.479 345 P HA -0.055 nan 4.420 nan 0.000 0.261 345 P C 0.112 177.301 177.300 -0.184 0.000 1.173 345 P CA 0.471 63.535 63.100 -0.060 0.000 0.760 345 P CB 0.652 32.363 31.700 0.018 0.000 0.783 346 N N 4.982 123.569 118.700 -0.189 0.000 2.060 346 N HA -0.161 4.580 4.740 0.001 0.000 0.195 346 N C -0.862 174.541 175.510 -0.179 0.000 1.028 346 N CA 1.943 54.865 53.050 -0.214 0.000 0.861 346 N CB -1.821 36.574 38.487 -0.154 0.000 1.029 346 N HN 0.459 nan 8.380 nan 0.000 0.428 347 P HA -0.021 nan 4.420 nan 0.000 0.220 347 P C 0.967 178.240 177.300 -0.046 0.000 1.148 347 P CA 1.227 64.279 63.100 -0.080 0.000 0.803 347 P CB -0.051 31.616 31.700 -0.056 0.000 0.782 348 A N 0.055 122.874 122.820 -0.002 0.000 1.969 348 A HA -0.184 4.137 4.320 0.001 0.000 0.218 348 A C 2.192 179.848 177.584 0.122 0.000 1.169 348 A CA 1.190 53.281 52.037 0.090 0.000 0.635 348 A CB -0.817 18.307 19.000 0.206 0.000 0.810 348 A HN 0.111 nan 8.150 nan 0.000 0.445 349 R N -0.526 119.990 120.500 0.026 0.000 2.061 349 R HA -0.064 4.277 4.340 0.001 0.000 0.230 349 R C 2.010 178.227 176.300 -0.137 0.000 1.140 349 R CA 1.513 57.602 56.100 -0.019 0.000 0.940 349 R CB -0.866 29.282 30.300 -0.252 0.000 0.839 349 R HN 0.339 nan 8.270 nan 0.000 0.429 350 V N 2.027 121.741 119.914 -0.333 0.000 2.332 350 V HA -0.272 3.849 4.120 0.001 0.000 0.248 350 V C 2.032 178.191 176.094 0.109 0.000 1.055 350 V CA 2.256 64.424 62.300 -0.220 0.000 1.038 350 V CB -0.684 31.040 31.823 -0.165 0.000 0.651 350 V HN 0.371 nan 8.190 nan 0.000 0.450 351 D N 0.428 120.868 120.400 0.066 0.000 2.104 351 D HA -0.185 4.456 4.640 0.001 0.000 0.194 351 D C 2.110 178.545 176.300 0.224 0.000 0.994 351 D CA 1.674 55.753 54.000 0.132 0.000 0.830 351 D CB -0.200 40.639 40.800 0.065 0.000 0.959 351 D HN 0.367 nan 8.370 nan 0.000 0.452 352 A N 0.484 123.410 122.820 0.176 0.000 1.908 352 A HA -0.004 4.317 4.320 0.001 0.000 0.218 352 A C 2.419 180.149 177.584 0.244 0.000 1.181 352 A CA 2.346 54.486 52.037 0.171 0.000 0.627 352 A CB -1.241 17.834 19.000 0.126 0.000 0.818 352 A HN 0.377 nan 8.150 nan 0.000 0.445 353 A N -1.730 121.299 122.820 0.349 0.000 1.902 353 A HA -0.180 4.141 4.320 0.001 0.000 0.217 353 A C 2.011 179.922 177.584 0.545 0.000 1.181 353 A CA 1.584 53.913 52.037 0.485 0.000 0.623 353 A CB -0.939 18.540 19.000 0.799 0.000 0.818 353 A HN 0.841 nan 8.150 nan 0.000 0.443 354 W N 0.675 122.215 121.300 0.400 0.000 2.363 354 W HA -0.180 4.475 4.660 -0.008 0.000 0.296 354 W C 2.309 178.961 176.519 0.222 0.000 1.212 354 W CA 1.904 59.434 57.345 0.308 0.000 1.260 354 W CB -0.007 29.482 29.460 0.048 0.000 1.131 354 W HN 0.330 nan 8.180 nan 0.000 0.530 355 Q N 0.249 120.213 119.800 0.274 0.000 2.050 355 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 355 Q C 2.242 178.212 176.000 -0.050 0.000 0.980 355 Q CA 2.162 58.009 55.803 0.074 0.000 0.840 355 Q CB -0.949 27.880 28.738 0.151 0.000 0.898 355 Q HN 0.464 nan 8.270 nan 0.000 0.424 356 I N 0.366 120.955 120.570 0.033 0.000 2.163 356 I HA -0.274 3.896 4.170 0.001 0.000 0.240 356 I C 2.349 178.453 176.117 -0.022 0.000 1.081 356 I CA 0.928 62.232 61.300 0.006 0.000 1.353 356 I CB -0.292 37.733 38.000 0.041 0.000 1.054 356 I HN 0.118 nan 8.210 nan 0.000 0.407 357 L N 0.256 121.490 121.223 0.018 0.000 2.056 357 L HA -0.219 4.121 4.340 0.001 0.000 0.207 357 L C 2.355 179.180 176.870 -0.075 0.000 1.078 357 L CA 1.415 56.261 54.840 0.011 0.000 0.749 357 L CB -0.827 41.306 42.059 0.123 0.000 0.901 357 L HN 0.348 nan 8.230 nan 0.000 0.433 358 N N 0.649 119.170 118.700 -0.298 0.000 2.104 358 N HA -0.193 4.547 4.740 0.001 0.000 0.190 358 N C 1.775 177.171 175.510 -0.191 0.000 1.024 358 N CA 1.747 54.552 53.050 -0.408 0.000 0.853 358 N CB -0.075 37.655 38.487 -1.262 0.000 1.008 358 N HN 0.281 nan 8.380 nan 0.000 0.424 359 A N 0.045 122.762 122.820 -0.171 0.000 1.972 359 A HA -0.038 4.283 4.320 0.001 0.000 0.219 359 A C 2.238 179.808 177.584 -0.025 0.000 1.169 359 A CA 1.062 53.051 52.037 -0.080 0.000 0.635 359 A CB -0.539 18.419 19.000 -0.070 0.000 0.810 359 A HN 0.384 nan 8.150 nan 0.000 0.446 360 L N -0.574 120.647 121.223 -0.003 0.000 2.354 360 L HA 0.013 4.353 4.340 0.001 0.000 0.212 360 L C 1.521 178.467 176.870 0.126 0.000 1.091 360 L CA 0.097 54.983 54.840 0.077 0.000 0.828 360 L CB -0.478 41.645 42.059 0.108 0.000 0.973 360 L HN 0.603 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.837 119.800 0.062 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 361 Q CB 0.000 28.782 28.738 0.072 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481