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 1fsy_1_A 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 WQILNALA 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 0.000 177.499 177.584 -0.141 0.000 1.274 4 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 4 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 5 P HA 0.235 nan 4.420 nan 0.000 0.266 5 P C 0.673 177.879 177.300 -0.156 0.000 1.195 5 P CA -0.019 62.950 63.100 -0.219 0.000 0.768 5 P CB 0.581 32.073 31.700 -0.346 0.000 0.838 6 Q N 1.633 121.380 119.800 -0.088 0.000 2.181 6 Q HA -0.278 4.050 4.340 -0.020 0.000 0.205 6 Q C 1.930 177.895 176.000 -0.058 0.000 0.980 6 Q CA 1.460 57.237 55.803 -0.043 0.000 0.862 6 Q CB -0.016 28.706 28.738 -0.025 0.000 0.905 6 Q HN 0.527 nan 8.270 nan 0.000 0.429 7 Q N 0.090 119.825 119.800 -0.108 0.000 2.084 7 Q HA -0.187 4.141 4.340 -0.020 0.000 0.202 7 Q C 1.920 177.835 176.000 -0.142 0.000 0.978 7 Q CA 1.569 57.302 55.803 -0.116 0.000 0.844 7 Q CB -0.067 28.584 28.738 -0.146 0.000 0.898 7 Q HN 0.521 nan 8.270 nan 0.000 0.426 8 I N 1.051 121.489 120.570 -0.221 0.000 2.233 8 I HA -0.252 3.906 4.170 -0.020 0.000 0.243 8 I C 2.576 178.634 176.117 -0.097 0.000 1.093 8 I CA 0.962 62.131 61.300 -0.218 0.000 1.380 8 I CB -0.639 37.144 38.000 -0.363 0.000 1.067 8 I HN 0.397 nan 8.210 nan 0.000 0.413 9 N N 1.328 120.048 118.700 0.034 0.000 2.069 9 N HA -0.236 4.492 4.740 -0.020 0.000 0.191 9 N C 1.374 176.978 175.510 0.157 0.000 1.031 9 N CA 2.075 55.256 53.050 0.218 0.000 0.852 9 N CB -0.119 38.530 38.487 0.271 0.000 1.018 9 N HN 0.252 nan 8.380 nan 0.000 0.423 10 D N 1.095 121.537 120.400 0.071 0.000 2.097 10 D HA -0.092 4.536 4.640 -0.020 0.000 0.197 10 D C 1.956 178.269 176.300 0.021 0.000 0.984 10 D CA 0.461 54.500 54.000 0.065 0.000 0.826 10 D CB -0.350 40.466 40.800 0.027 0.000 0.973 10 D HN 0.414 nan 8.370 nan 0.000 0.460 11 I N 0.312 120.857 120.570 -0.041 0.000 2.226 11 I HA -0.240 3.918 4.170 -0.020 0.000 0.245 11 I C 1.925 177.980 176.117 -0.103 0.000 1.100 11 I CA 0.954 62.217 61.300 -0.062 0.000 1.374 11 I CB 0.094 38.046 38.000 -0.079 0.000 1.057 11 I HN -0.164 nan 8.210 nan 0.000 0.413 12 V N 1.201 120.984 119.914 -0.218 0.000 2.261 12 V HA -0.300 3.808 4.120 -0.020 0.000 0.246 12 V C 2.530 178.472 176.094 -0.254 0.000 1.047 12 V CA 2.053 64.131 62.300 -0.370 0.000 1.015 12 V CB -1.138 30.108 31.823 -0.963 0.000 0.642 12 V HN 0.487 nan 8.190 nan 0.000 0.446 13 H N 0.383 119.435 119.070 -0.029 0.000 2.387 13 H HA -0.048 4.496 4.556 -0.020 0.000 0.299 13 H C 2.525 177.882 175.328 0.047 0.000 1.090 13 H CA 1.484 57.604 56.048 0.120 0.000 1.332 13 H CB -0.071 29.789 29.762 0.163 0.000 1.386 13 H HN 0.400 nan 8.280 nan 0.000 0.516 14 R N -0.191 120.373 120.500 0.107 0.000 2.189 14 R HA -0.056 4.272 4.340 -0.020 0.000 0.223 14 R C 1.959 178.266 176.300 0.012 0.000 1.092 14 R CA 1.392 57.526 56.100 0.056 0.000 0.989 14 R CB 0.026 30.349 30.300 0.037 0.000 0.876 14 R HN 0.227 nan 8.270 nan 0.000 0.457 15 T N 0.769 115.310 114.554 -0.022 0.000 2.953 15 T HA 0.086 4.425 4.350 -0.020 0.000 0.247 15 T C 1.816 176.455 174.700 -0.102 0.000 1.029 15 T CA 0.410 62.485 62.100 -0.041 0.000 1.144 15 T CB 0.156 69.003 68.868 -0.034 0.000 0.870 15 T HN -0.008 nan 8.240 nan 0.000 0.446 16 I N 1.933 122.391 120.570 -0.187 0.000 2.353 16 I HA -0.070 4.088 4.170 -0.020 0.000 0.248 16 I C 2.590 178.446 176.117 -0.434 0.000 1.119 16 I CA 1.268 62.330 61.300 -0.397 0.000 1.417 16 I CB -1.809 35.745 38.000 -0.743 0.000 1.078 16 I HN 0.230 nan 8.210 nan 0.000 0.421 17 T N 2.312 116.716 114.554 -0.251 0.000 2.635 17 T HA -0.103 4.235 4.350 -0.020 0.000 0.267 17 T C -0.252 174.367 174.700 -0.135 0.000 1.040 17 T CA 1.894 63.899 62.100 -0.158 0.000 1.156 17 T CB -1.211 67.688 68.868 0.052 0.000 0.863 17 T HN 0.231 nan 8.240 nan 0.000 0.430 18 P HA 0.019 nan 4.420 nan 0.000 0.218 18 P C 1.572 178.811 177.300 -0.101 0.000 1.149 18 P CA 0.466 63.525 63.100 -0.068 0.000 0.817 18 P CB -0.120 31.558 31.700 -0.036 0.000 0.785 19 L N -0.578 120.557 121.223 -0.146 0.000 2.017 19 L HA -0.122 4.206 4.340 -0.020 0.000 0.208 19 L C 2.177 178.901 176.870 -0.243 0.000 1.073 19 L CA 1.793 56.528 54.840 -0.175 0.000 0.745 19 L CB -1.144 40.798 42.059 -0.195 0.000 0.894 19 L HN -0.146 nan 8.230 nan 0.000 0.432 20 I N -0.392 120.004 120.570 -0.291 0.000 2.208 20 I HA -0.311 3.847 4.170 -0.020 0.000 0.245 20 I C 2.544 178.565 176.117 -0.161 0.000 1.097 20 I CA 1.823 62.962 61.300 -0.267 0.000 1.363 20 I CB -0.346 37.474 38.000 -0.298 0.000 1.051 20 I HN 0.495 nan 8.210 nan 0.000 0.413 21 E N 0.519 120.647 120.200 -0.120 0.000 2.047 21 E HA -0.235 4.103 4.350 -0.020 0.000 0.191 21 E C 2.224 178.787 176.600 -0.061 0.000 0.987 21 E CA 0.974 57.334 56.400 -0.068 0.000 0.799 21 E CB 0.119 29.792 29.700 -0.044 0.000 0.752 21 E HN 0.385 nan 8.360 nan 0.000 0.449 22 Q N -0.102 119.658 119.800 -0.068 0.000 2.119 22 Q HA -0.111 4.217 4.340 -0.020 0.000 0.201 22 Q C 1.848 177.820 176.000 -0.046 0.000 0.972 22 Q CA 1.044 56.820 55.803 -0.045 0.000 0.847 22 Q CB 0.043 28.761 28.738 -0.034 0.000 0.903 22 Q HN 0.399 nan 8.270 nan 0.000 0.433 23 Q N 0.317 120.064 119.800 -0.090 0.000 2.319 23 Q HA 0.096 4.424 4.340 -0.020 0.000 0.202 23 Q C -0.201 175.757 176.000 -0.071 0.000 0.896 23 Q CA -0.059 55.695 55.803 -0.081 0.000 0.942 23 Q CB 0.507 29.128 28.738 -0.196 0.000 1.083 23 Q HN 0.339 nan 8.270 nan 0.000 0.510 24 K N 0.862 121.218 120.400 -0.073 0.000 3.077 24 K HA -0.178 4.130 4.320 -0.020 0.000 0.264 24 K C -0.454 176.114 176.600 -0.052 0.000 1.008 24 K CA 0.275 56.532 56.287 -0.051 0.000 0.740 24 K CB -1.908 30.576 32.500 -0.026 0.000 1.273 24 K HN 0.283 nan 8.250 nan 0.000 0.477 25 I N 0.798 121.312 120.570 -0.094 0.000 2.471 25 I HA 0.001 4.160 4.170 -0.020 0.000 0.286 25 I C -0.940 175.178 176.117 0.002 0.000 1.079 25 I CA -1.950 59.311 61.300 -0.066 0.000 1.398 25 I CB 0.785 38.675 38.000 -0.183 0.000 1.403 25 I HN -0.006 nan 8.210 nan 0.000 0.530 26 P HA 0.011 nan 4.420 nan 0.000 0.216 26 P C 0.314 177.724 177.300 0.184 0.000 1.153 26 P CA 0.450 63.578 63.100 0.047 0.000 0.844 26 P CB 0.320 31.957 31.700 -0.105 0.000 0.787 27 G N -1.314 107.630 108.800 0.240 0.000 2.733 27 G HA2 0.675 4.623 3.960 -0.020 0.000 0.297 27 G HA3 0.675 4.623 3.960 -0.020 0.000 0.297 27 G C -1.950 173.202 174.900 0.419 0.000 1.422 27 G CA -0.357 44.945 45.100 0.337 0.000 0.942 27 G HN 0.036 nan 8.290 nan 0.000 0.510 28 M N 1.091 120.970 119.600 0.465 0.000 2.465 28 M HA 0.729 5.197 4.480 -0.020 0.000 0.284 28 M C -1.463 175.156 176.300 0.530 0.000 1.212 28 M CA -0.543 55.001 55.300 0.407 0.000 0.910 28 M CB 2.268 34.988 32.600 0.199 0.000 1.725 28 M HN 1.096 nan 8.290 nan 0.000 0.477 29 A N 3.114 126.105 122.820 0.284 0.000 2.414 29 A HA 0.910 5.218 4.320 -0.020 0.000 0.306 29 A C -1.772 176.005 177.584 0.322 0.000 1.054 29 A CA -0.629 51.606 52.037 0.330 0.000 0.724 29 A CB 1.906 21.032 19.000 0.210 0.000 1.267 29 A HN 0.650 nan 8.150 nan 0.000 0.418 30 V N 0.527 120.726 119.914 0.474 0.000 2.841 30 V HA 0.807 4.915 4.120 -0.020 0.000 0.310 30 V C -0.043 176.336 176.094 0.474 0.000 1.090 30 V CA -0.167 62.393 62.300 0.433 0.000 0.930 30 V CB 1.965 34.081 31.823 0.489 0.000 1.014 30 V HN 1.523 nan 8.190 nan 0.000 0.425 31 A N 3.552 126.589 122.820 0.362 0.000 2.371 31 A HA 0.911 5.219 4.320 -0.020 0.000 0.311 31 A C -1.243 176.472 177.584 0.219 0.000 1.068 31 A CA -0.576 51.637 52.037 0.293 0.000 0.744 31 A CB 1.899 21.055 19.000 0.260 0.000 1.239 31 A HN 0.680 nan 8.150 nan 0.000 0.435 32 V N 3.067 123.114 119.914 0.222 0.000 2.495 32 V HA 0.393 4.501 4.120 -0.020 0.000 0.298 32 V C -0.876 175.320 176.094 0.170 0.000 1.031 32 V CA -0.297 62.124 62.300 0.202 0.000 0.871 32 V CB 1.439 33.410 31.823 0.247 0.000 0.988 32 V HN 0.720 nan 8.190 nan 0.000 0.432 33 I N 5.702 126.335 120.570 0.105 0.000 2.312 33 I HA 0.390 4.548 4.170 -0.020 0.000 0.290 33 I C -0.706 175.507 176.117 0.161 0.000 1.008 33 I CA -0.225 61.112 61.300 0.062 0.000 1.226 33 I CB 0.862 38.837 38.000 -0.042 0.000 1.371 33 I HN 0.605 nan 8.210 nan 0.000 0.468 34 Y N 5.259 125.618 120.300 0.098 0.000 2.361 34 Y HA 0.348 4.886 4.550 -0.020 0.000 0.337 34 Y C 0.325 176.268 175.900 0.071 0.000 0.965 34 Y CA -0.761 57.393 58.100 0.090 0.000 1.091 34 Y CB 1.203 39.747 38.460 0.140 0.000 1.182 34 Y HN 0.673 nan 8.280 nan 0.000 0.450 35 Q N 4.624 124.192 119.800 -0.387 0.000 2.457 35 Q HA -0.283 4.045 4.340 -0.020 0.000 0.283 35 Q C 1.118 177.057 176.000 -0.101 0.000 1.234 35 Q CA 1.267 56.904 55.803 -0.277 0.000 0.877 35 Q CB -1.484 27.100 28.738 -0.256 0.000 1.250 35 Q HN 1.393 nan 8.270 nan 0.000 0.481 36 G N -0.785 107.959 108.800 -0.094 0.000 2.234 36 G HA2 -0.354 3.595 3.960 -0.020 0.000 0.260 36 G HA3 -0.354 3.595 3.960 -0.020 0.000 0.260 36 G C 0.110 174.965 174.900 -0.076 0.000 0.987 36 G CA 0.736 45.785 45.100 -0.086 0.000 0.625 36 G HN 0.311 nan 8.290 nan 0.000 0.532 37 K N 1.707 122.082 120.400 -0.042 0.000 2.110 37 K HA 0.545 4.853 4.320 -0.020 0.000 0.263 37 K C -2.539 173.857 176.600 -0.340 0.000 0.975 37 K CA -1.743 54.441 56.287 -0.173 0.000 0.895 37 K CB 2.319 34.722 32.500 -0.162 0.000 1.060 37 K HN 0.126 nan 8.250 nan 0.000 0.448 38 P HA 0.259 nan 4.420 nan 0.000 0.293 38 P C -1.560 175.045 177.300 -1.158 0.000 1.291 38 P CA -0.562 62.148 63.100 -0.649 0.000 0.867 38 P CB 0.790 32.173 31.700 -0.529 0.000 1.074 39 Y N 0.757 120.747 120.300 -0.516 0.000 2.406 39 Y HA 0.435 4.973 4.550 -0.020 0.000 0.340 39 Y C -0.059 175.484 175.900 -0.596 0.000 0.975 39 Y CA -0.458 57.356 58.100 -0.477 0.000 1.056 39 Y CB 1.815 40.201 38.460 -0.124 0.000 1.210 39 Y HN 0.284 nan 8.280 nan 0.000 0.448 40 Y N 2.506 122.644 120.300 -0.270 0.000 2.420 40 Y HA 0.712 5.250 4.550 -0.019 0.000 0.334 40 Y C -0.916 174.538 175.900 -0.744 0.000 1.094 40 Y CA -1.164 56.773 58.100 -0.272 0.000 1.126 40 Y CB 1.564 39.931 38.460 -0.156 0.000 1.217 40 Y HN 0.399 nan 8.280 nan 0.000 0.462 41 F N 0.134 120.144 119.950 0.100 0.000 2.581 41 F HA 0.613 5.128 4.527 -0.020 0.000 0.311 41 F C -0.396 175.199 175.800 -0.341 0.000 1.113 41 F CA -0.885 56.965 58.000 -0.251 0.000 0.935 41 F CB 2.534 41.332 39.000 -0.336 0.000 1.232 41 F HN 0.405 nan 8.300 nan 0.000 0.445 42 T N -1.540 112.731 114.554 -0.471 0.000 2.900 42 T HA 0.679 5.017 4.350 -0.020 0.000 0.303 42 T C -1.628 172.850 174.700 -0.370 0.000 1.142 42 T CA -0.798 61.190 62.100 -0.188 0.000 1.007 42 T CB 1.966 70.836 68.868 0.003 0.000 1.156 42 T HN 0.612 nan 8.240 nan 0.000 0.490 43 W N 0.118 121.504 121.300 0.143 0.000 3.217 43 W HA 0.507 5.154 4.660 -0.021 0.000 0.323 43 W C 0.767 177.315 176.519 0.049 0.000 1.216 43 W CA -0.215 57.188 57.345 0.096 0.000 1.194 43 W CB 1.680 31.205 29.460 0.109 0.000 1.397 43 W HN 1.395 nan 8.180 nan 0.000 0.537 44 G N 1.197 110.110 108.800 0.188 0.000 2.569 44 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.259 44 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.259 44 G C -1.692 173.025 174.900 -0.305 0.000 1.263 44 G CA -0.238 44.872 45.100 0.017 0.000 0.928 44 G HN 0.488 nan 8.290 nan 0.000 0.572 45 Y N 0.292 120.684 120.300 0.153 0.000 2.377 45 Y HA 0.609 5.148 4.550 -0.018 0.000 0.339 45 Y C 1.340 177.349 175.900 0.183 0.000 1.011 45 Y CA 0.152 58.334 58.100 0.136 0.000 1.093 45 Y CB 1.956 40.456 38.460 0.067 0.000 1.201 45 Y HN 0.834 nan 8.280 nan 0.000 0.455 46 A N 1.054 124.036 122.820 0.270 0.000 1.984 46 A HA 0.010 4.318 4.320 -0.020 0.000 0.214 46 A C 0.169 177.976 177.584 0.372 0.000 1.173 46 A CA 1.189 53.364 52.037 0.229 0.000 0.673 46 A CB 0.121 19.190 19.000 0.116 0.000 0.830 46 A HN 0.641 nan 8.150 nan 0.000 0.453 47 D N -0.969 119.679 120.400 0.413 0.000 2.479 47 D HA 0.380 5.008 4.640 -0.020 0.000 0.246 47 D C 0.601 177.091 176.300 0.317 0.000 1.336 47 D CA -0.439 53.830 54.000 0.449 0.000 0.967 47 D CB 0.656 41.699 40.800 0.404 0.000 1.275 47 D HN 0.137 nan 8.370 nan 0.000 0.577 48 I N 2.158 122.855 120.570 0.212 0.000 2.179 48 I HA -0.226 3.932 4.170 -0.020 0.000 0.242 48 I C 2.463 178.510 176.117 -0.116 0.000 1.088 48 I CA 1.252 62.483 61.300 -0.114 0.000 1.357 48 I CB -0.111 37.707 38.000 -0.304 0.000 1.051 48 I HN 0.437 nan 8.210 nan 0.000 0.409 49 A N 0.948 123.747 122.820 -0.036 0.000 1.883 49 A HA -0.210 4.098 4.320 -0.020 0.000 0.217 49 A C 2.122 179.689 177.584 -0.029 0.000 1.186 49 A CA 1.681 53.681 52.037 -0.062 0.000 0.624 49 A CB -0.417 18.528 19.000 -0.092 0.000 0.822 49 A HN 0.385 nan 8.150 nan 0.000 0.444 50 K N -0.680 119.740 120.400 0.033 0.000 2.437 50 K HA 0.148 4.457 4.320 -0.020 0.000 0.198 50 K C -0.449 176.212 176.600 0.103 0.000 1.024 50 K CA 0.099 56.424 56.287 0.064 0.000 1.148 50 K CB 0.157 32.716 32.500 0.097 0.000 0.860 50 K HN 0.452 nan 8.250 nan 0.000 0.515 51 K N 1.411 121.870 120.400 0.099 0.000 3.035 51 K HA -0.184 4.124 4.320 -0.020 0.000 0.262 51 K C -0.651 176.180 176.600 0.386 0.000 1.024 51 K CA 0.587 57.007 56.287 0.221 0.000 0.748 51 K CB -1.026 31.558 32.500 0.140 0.000 1.247 51 K HN 0.197 nan 8.250 nan 0.000 0.482 52 Q N 0.491 120.499 119.800 0.347 0.000 2.279 52 Q HA 0.238 4.566 4.340 -0.020 0.000 0.256 52 Q C -2.064 174.051 176.000 0.191 0.000 0.937 52 Q CA -1.891 54.051 55.803 0.231 0.000 0.933 52 Q CB 1.044 29.898 28.738 0.194 0.000 1.189 52 Q HN 0.142 nan 8.270 nan 0.000 0.417 53 P HA 0.149 nan 4.420 nan 0.000 0.276 53 P C -0.271 177.020 177.300 -0.015 0.000 1.252 53 P CA -0.465 62.547 63.100 -0.147 0.000 0.802 53 P CB 1.014 32.620 31.700 -0.156 0.000 1.035 54 V N 1.809 121.728 119.914 0.008 0.000 2.555 54 V HA 0.267 4.375 4.120 -0.020 0.000 0.286 54 V C 1.198 177.348 176.094 0.094 0.000 1.044 54 V CA 0.634 63.014 62.300 0.133 0.000 1.026 54 V CB 0.465 32.468 31.823 0.300 0.000 0.981 54 V HN 0.886 nan 8.190 nan 0.000 0.480 55 T N 1.434 116.048 114.554 0.099 0.000 2.742 55 T HA 0.355 4.693 4.350 -0.020 0.000 0.282 55 T C 0.454 175.184 174.700 0.052 0.000 1.025 55 T CA -0.712 61.413 62.100 0.041 0.000 1.020 55 T CB 1.632 70.500 68.868 0.001 0.000 1.317 55 T HN 0.426 nan 8.240 nan 0.000 0.538 56 Q N -0.397 119.377 119.800 -0.043 0.000 2.488 56 Q HA -0.005 4.323 4.340 -0.020 0.000 0.211 56 Q C 1.271 177.201 176.000 -0.116 0.000 0.967 56 Q CA 0.971 56.695 55.803 -0.131 0.000 0.926 56 Q CB -0.092 28.460 28.738 -0.309 0.000 0.992 56 Q HN 0.548 nan 8.270 nan 0.000 0.506 57 Q N -0.762 118.995 119.800 -0.071 0.000 2.282 57 Q HA 0.101 4.429 4.340 -0.020 0.000 0.206 57 Q C -0.174 175.829 176.000 0.005 0.000 0.878 57 Q CA 0.223 55.975 55.803 -0.085 0.000 0.944 57 Q CB 0.996 29.665 28.738 -0.115 0.000 1.100 57 Q HN 0.040 nan 8.270 nan 0.000 0.509 58 T N 1.249 115.843 114.554 0.067 0.000 2.888 58 T HA 0.214 4.552 4.350 -0.020 0.000 0.301 58 T C -0.029 174.721 174.700 0.084 0.000 1.001 58 T CA 0.018 62.148 62.100 0.050 0.000 1.147 58 T CB 0.275 69.163 68.868 0.033 0.000 0.931 58 T HN 0.149 nan 8.240 nan 0.000 0.541 59 L N 4.014 125.245 121.223 0.013 0.000 2.292 59 L HA 0.518 4.846 4.340 -0.020 0.000 0.284 59 L C -0.509 176.336 176.870 -0.042 0.000 1.065 59 L CA -0.487 54.375 54.840 0.038 0.000 0.806 59 L CB 0.460 42.487 42.059 -0.053 0.000 1.175 59 L HN 0.539 nan 8.230 nan 0.000 0.431 60 F N 0.560 120.550 119.950 0.066 0.000 2.561 60 F HA 0.367 4.883 4.527 -0.018 0.000 0.321 60 F C 0.365 175.953 175.800 -0.354 0.000 1.065 60 F CA -0.836 57.177 58.000 0.022 0.000 0.934 60 F CB 1.586 40.727 39.000 0.235 0.000 1.215 60 F HN 0.382 nan 8.300 nan 0.000 0.471 61 E N 2.404 122.105 120.200 -0.831 0.000 2.290 61 E HA 0.189 4.528 4.350 -0.020 0.000 0.277 61 E C 0.423 176.940 176.600 -0.138 0.000 1.035 61 E CA -0.053 56.025 56.400 -0.537 0.000 0.873 61 E CB 0.882 30.122 29.700 -0.767 0.000 1.029 61 E HN 0.606 nan 8.360 nan 0.000 0.419 62 L N 2.847 124.066 121.223 -0.006 0.000 2.509 62 L HA 0.098 4.426 4.340 -0.020 0.000 0.222 62 L C 1.390 178.352 176.870 0.154 0.000 1.123 62 L CA 0.402 55.308 54.840 0.110 0.000 0.856 62 L CB -0.765 41.361 42.059 0.111 0.000 0.985 62 L HN 0.894 nan 8.230 nan 0.000 0.456 63 G N 0.475 109.364 108.800 0.149 0.000 2.596 63 G HA2 -0.384 3.564 3.960 -0.020 0.000 0.295 63 G HA3 -0.384 3.564 3.960 -0.020 0.000 0.295 63 G C 0.802 175.845 174.900 0.238 0.000 1.240 63 G CA 0.347 45.571 45.100 0.206 0.000 0.985 63 G HN 0.194 nan 8.290 nan 0.000 0.555 64 S N -0.238 115.606 115.700 0.241 0.000 2.537 64 S HA 0.041 4.499 4.470 -0.020 0.000 0.240 64 S C 2.341 177.071 174.600 0.215 0.000 0.981 64 S CA 1.193 59.551 58.200 0.264 0.000 0.948 64 S CB -0.118 63.280 63.200 0.330 0.000 0.759 64 S HN 0.731 nan 8.310 nan 0.000 0.531 65 V N 1.519 121.547 119.914 0.190 0.000 2.867 65 V HA -0.125 3.983 4.120 -0.020 0.000 0.260 65 V C 2.092 178.298 176.094 0.186 0.000 1.099 65 V CA 1.379 63.769 62.300 0.149 0.000 1.122 65 V CB -0.734 31.202 31.823 0.188 0.000 0.708 65 V HN 0.454 nan 8.190 nan 0.000 0.490 66 S N -0.265 115.572 115.700 0.229 0.000 2.419 66 S HA -0.209 4.249 4.470 -0.020 0.000 0.233 66 S C 1.916 176.670 174.600 0.255 0.000 1.016 66 S CA 1.190 59.557 58.200 0.278 0.000 0.974 66 S CB -0.240 63.063 63.200 0.171 0.000 0.786 66 S HN 0.633 nan 8.310 nan 0.000 0.492 67 K N 0.967 121.476 120.400 0.182 0.000 2.209 67 K HA -0.093 4.215 4.320 -0.020 0.000 0.204 67 K C 2.423 179.061 176.600 0.062 0.000 1.048 67 K CA 1.564 57.944 56.287 0.155 0.000 0.940 67 K CB -0.417 32.201 32.500 0.196 0.000 0.729 67 K HN 0.605 nan 8.250 nan 0.000 0.451 68 T N -1.255 113.235 114.554 -0.106 0.000 2.821 68 T HA -0.103 4.235 4.350 -0.020 0.000 0.267 68 T C 1.743 176.453 174.700 0.016 0.000 1.046 68 T CA 0.854 62.719 62.100 -0.391 0.000 1.139 68 T CB -0.389 67.846 68.868 -1.055 0.000 0.871 68 T HN 0.041 nan 8.240 nan 0.000 0.454 69 F N 2.041 122.039 119.950 0.080 0.000 2.146 69 F HA 0.042 4.558 4.527 -0.019 0.000 0.298 69 F C 3.023 178.881 175.800 0.097 0.000 1.096 69 F CA 1.289 59.297 58.000 0.013 0.000 1.275 69 F CB -0.976 37.907 39.000 -0.195 0.000 1.008 69 F HN 0.124 nan 8.300 nan 0.000 0.480 70 T N -0.568 114.183 114.554 0.327 0.000 2.788 70 T HA -0.131 4.207 4.350 -0.020 0.000 0.268 70 T C 2.334 177.226 174.700 0.320 0.000 1.044 70 T CA 1.377 63.681 62.100 0.340 0.000 1.139 70 T CB -0.951 68.115 68.868 0.329 0.000 0.867 70 T HN 0.447 nan 8.240 nan 0.000 0.454 71 G N 0.914 109.875 108.800 0.268 0.000 2.421 71 G HA2 -0.155 3.793 3.960 -0.020 0.000 0.216 71 G HA3 -0.155 3.793 3.960 -0.020 0.000 0.216 71 G C 1.696 176.765 174.900 0.282 0.000 1.171 71 G CA 0.762 46.020 45.100 0.264 0.000 0.775 71 G HN 0.430 nan 8.290 nan 0.000 0.543 72 V N 0.682 120.772 119.914 0.292 0.000 2.358 72 V HA -0.110 3.999 4.120 -0.020 0.000 0.246 72 V C 2.675 178.894 176.094 0.208 0.000 1.047 72 V CA 1.566 64.044 62.300 0.296 0.000 1.035 72 V CB -0.371 31.728 31.823 0.460 0.000 0.658 72 V HN 0.348 nan 8.190 nan 0.000 0.452 73 L N 1.343 122.661 121.223 0.159 0.000 2.046 73 L HA -0.024 4.304 4.340 -0.020 0.000 0.208 73 L C 2.326 179.208 176.870 0.020 0.000 1.077 73 L CA 2.447 57.299 54.840 0.019 0.000 0.747 73 L CB -1.276 40.708 42.059 -0.125 0.000 0.896 73 L HN 0.263 nan 8.230 nan 0.000 0.432 74 G N -1.067 107.797 108.800 0.105 0.000 2.421 74 G HA2 -0.216 3.732 3.960 -0.020 0.000 0.216 74 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.216 74 G C 1.532 176.536 174.900 0.173 0.000 1.171 74 G CA 0.575 45.742 45.100 0.112 0.000 0.775 74 G HN 0.596 nan 8.290 nan 0.000 0.543 75 G N 0.650 109.572 108.800 0.204 0.000 2.440 75 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.218 75 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.218 75 G C 1.452 176.412 174.900 0.101 0.000 1.154 75 G CA 1.422 46.619 45.100 0.162 0.000 0.767 75 G HN 0.519 nan 8.290 nan 0.000 0.552 76 D N 0.503 120.949 120.400 0.076 0.000 2.117 76 D HA 0.036 4.665 4.640 -0.020 0.000 0.197 76 D C 2.650 178.955 176.300 0.007 0.000 0.987 76 D CA 1.440 55.462 54.000 0.036 0.000 0.829 76 D CB -0.272 40.538 40.800 0.017 0.000 0.961 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 A N -0.064 122.748 122.820 -0.014 0.000 1.930 77 A HA -0.081 4.227 4.320 -0.020 0.000 0.217 77 A C 2.304 179.881 177.584 -0.013 0.000 1.175 77 A CA 0.999 53.008 52.037 -0.046 0.000 0.627 77 A CB -0.699 18.234 19.000 -0.112 0.000 0.815 77 A HN 0.385 nan 8.150 nan 0.000 0.443 78 I N -0.273 120.313 120.570 0.027 0.000 2.163 78 I HA -0.257 3.901 4.170 -0.020 0.000 0.240 78 I C 2.985 179.127 176.117 0.041 0.000 1.081 78 I CA 1.077 62.407 61.300 0.049 0.000 1.353 78 I CB -0.378 37.674 38.000 0.087 0.000 1.054 78 I HN 0.331 nan 8.210 nan 0.000 0.407 79 A N 0.830 123.675 122.820 0.041 0.000 1.940 79 A HA -0.226 4.082 4.320 -0.020 0.000 0.219 79 A C 2.325 179.920 177.584 0.018 0.000 1.176 79 A CA 1.637 53.693 52.037 0.031 0.000 0.631 79 A CB -0.657 18.362 19.000 0.032 0.000 0.814 79 A HN 0.361 nan 8.150 nan 0.000 0.446 80 R N -1.597 118.909 120.500 0.009 0.000 2.280 80 R HA 0.111 4.439 4.340 -0.020 0.000 0.207 80 R C 1.399 177.702 176.300 0.006 0.000 1.043 80 R CA 0.585 56.685 56.100 0.000 0.000 1.006 80 R CB -0.247 30.044 30.300 -0.014 0.000 0.885 80 R HN 0.762 nan 8.270 nan 0.000 0.467 81 G N 0.840 109.650 108.800 0.016 0.000 2.143 81 G HA2 -0.302 3.647 3.960 -0.020 0.000 0.249 81 G HA3 -0.302 3.647 3.960 -0.020 0.000 0.249 81 G C 0.527 175.444 174.900 0.029 0.000 0.981 81 G CA 0.468 45.584 45.100 0.025 0.000 0.665 81 G HN 0.444 nan 8.290 nan 0.000 0.528 82 E N -0.505 119.702 120.200 0.012 0.000 2.158 82 E HA 0.222 4.560 4.350 -0.020 0.000 0.191 82 E C 1.551 178.170 176.600 0.031 0.000 0.982 82 E CA 1.199 57.605 56.400 0.010 0.000 0.823 82 E CB 0.167 29.845 29.700 -0.036 0.000 0.766 82 E HN 0.909 nan 8.360 nan 0.000 0.468 83 I N -2.876 117.697 120.570 0.004 0.000 3.191 83 I HA 0.498 4.656 4.170 -0.020 0.000 0.313 83 I C -1.307 174.857 176.117 0.079 0.000 1.193 83 I CA -1.249 60.062 61.300 0.018 0.000 0.968 83 I CB 2.305 40.171 38.000 -0.224 0.000 1.262 83 I HN -0.359 nan 8.210 nan 0.000 0.456 84 K N 2.247 122.729 120.400 0.137 0.000 2.422 84 K HA 0.491 4.799 4.320 -0.020 0.000 0.251 84 K C 0.033 176.715 176.600 0.137 0.000 0.933 84 K CA -0.776 55.585 56.287 0.123 0.000 0.798 84 K CB 2.939 35.510 32.500 0.118 0.000 1.238 84 K HN 0.624 nan 8.250 nan 0.000 0.428 85 L N 1.028 122.315 121.223 0.106 0.000 2.362 85 L HA -0.156 4.172 4.340 -0.020 0.000 0.219 85 L C 1.900 178.806 176.870 0.060 0.000 1.134 85 L CA 1.295 56.179 54.840 0.074 0.000 0.807 85 L CB -0.249 41.806 42.059 -0.006 0.000 0.927 85 L HN 0.680 nan 8.230 nan 0.000 0.447 86 S N -2.899 112.847 115.700 0.076 0.000 2.558 86 S HA 0.028 4.486 4.470 -0.020 0.000 0.217 86 S C 0.548 175.212 174.600 0.108 0.000 0.975 86 S CA -0.398 57.844 58.200 0.069 0.000 0.912 86 S CB -0.293 62.944 63.200 0.062 0.000 0.776 86 S HN 0.202 nan 8.310 nan 0.000 0.526 87 D N 4.342 124.834 120.400 0.154 0.000 2.382 87 D HA 0.273 4.901 4.640 -0.020 0.000 0.245 87 D C -2.357 174.067 176.300 0.206 0.000 1.120 87 D CA -1.460 52.654 54.000 0.189 0.000 0.890 87 D CB 0.773 41.768 40.800 0.325 0.000 1.201 87 D HN 0.211 nan 8.370 nan 0.000 0.433 88 P HA 0.041 nan 4.420 nan 0.000 0.275 88 P C 0.571 178.009 177.300 0.230 0.000 1.228 88 P CA -0.251 62.967 63.100 0.196 0.000 0.786 88 P CB 0.747 32.535 31.700 0.146 0.000 0.927 89 T N 0.814 115.543 114.554 0.293 0.000 2.759 89 T HA -0.149 4.189 4.350 -0.020 0.000 0.269 89 T C 1.732 176.548 174.700 0.192 0.000 1.042 89 T CA 2.544 64.815 62.100 0.286 0.000 1.140 89 T CB -1.045 68.018 68.868 0.324 0.000 0.864 89 T HN 0.650 nan 8.240 nan 0.000 0.455 90 T N 0.494 115.129 114.554 0.135 0.000 2.929 90 T HA -0.050 4.288 4.350 -0.020 0.000 0.271 90 T C 1.761 176.454 174.700 -0.012 0.000 1.085 90 T CA 1.119 63.252 62.100 0.055 0.000 1.125 90 T CB -0.272 68.628 68.868 0.052 0.000 0.874 90 T HN 0.409 nan 8.240 nan 0.000 0.494 91 K N 0.155 120.495 120.400 -0.100 0.000 2.147 91 K HA -0.114 4.194 4.320 -0.020 0.000 0.205 91 K C 1.126 177.391 176.600 -0.559 0.000 1.049 91 K CA 1.276 57.348 56.287 -0.358 0.000 0.936 91 K CB -0.176 32.008 32.500 -0.527 0.000 0.722 91 K HN 0.543 nan 8.250 nan 0.000 0.446 92 Y N -2.538 117.795 120.300 0.054 0.000 2.449 92 Y HA 0.127 4.665 4.550 -0.020 0.000 0.254 92 Y C 0.124 176.060 175.900 0.059 0.000 1.140 92 Y CA -0.470 57.642 58.100 0.020 0.000 1.272 92 Y CB 0.598 39.036 38.460 -0.035 0.000 1.114 92 Y HN 0.129 nan 8.280 nan 0.000 0.525 93 W N 2.130 123.411 121.300 -0.031 0.000 1.949 93 W HA 0.414 5.062 4.660 -0.020 0.000 0.299 93 W C -2.551 173.906 176.519 -0.104 0.000 0.959 93 W CA -3.597 53.698 57.345 -0.084 0.000 1.665 93 W CB 0.880 30.241 29.460 -0.164 0.000 1.829 93 W HN -0.096 nan 8.180 nan 0.000 0.375 94 P HA -0.211 nan 4.420 nan 0.000 0.220 94 P C 1.120 178.392 177.300 -0.048 0.000 1.144 94 P CA 1.834 64.952 63.100 0.030 0.000 0.800 94 P CB 0.502 32.221 31.700 0.031 0.000 0.772 95 E N -0.895 119.260 120.200 -0.076 0.000 2.409 95 E HA -0.031 4.307 4.350 -0.020 0.000 0.198 95 E C 0.730 177.071 176.600 -0.433 0.000 1.024 95 E CA 0.301 56.567 56.400 -0.224 0.000 0.861 95 E CB -0.733 28.859 29.700 -0.180 0.000 0.788 95 E HN 0.286 nan 8.360 nan 0.000 0.521 96 L N 2.177 123.053 121.223 -0.578 0.000 2.384 96 L HA 0.063 4.392 4.340 -0.020 0.000 0.258 96 L C 0.858 177.562 176.870 -0.276 0.000 1.266 96 L CA 0.114 54.575 54.840 -0.633 0.000 1.162 96 L CB -0.206 41.325 42.059 -0.881 0.000 1.375 96 L HN 0.212 nan 8.230 nan 0.000 0.420 97 T N -2.357 112.098 114.554 -0.165 0.000 3.081 97 T HA 0.171 4.509 4.350 -0.020 0.000 0.250 97 T C 0.985 175.709 174.700 0.041 0.000 1.100 97 T CA 0.046 62.120 62.100 -0.042 0.000 1.038 97 T CB 0.232 69.074 68.868 -0.042 0.000 0.962 97 T HN 0.418 nan 8.240 nan 0.000 0.516 98 A N 1.845 124.720 122.820 0.092 0.000 2.531 98 A HA 0.268 4.576 4.320 -0.020 0.000 0.236 98 A C 1.336 179.040 177.584 0.200 0.000 1.062 98 A CA -0.280 51.853 52.037 0.160 0.000 0.760 98 A CB 0.217 19.352 19.000 0.225 0.000 0.995 98 A HN 0.496 nan 8.150 nan 0.000 0.501 99 K N 0.991 121.448 120.400 0.094 0.000 2.209 99 K HA -0.180 4.129 4.320 -0.020 0.000 0.204 99 K C 1.965 178.584 176.600 0.031 0.000 1.048 99 K CA 1.462 57.785 56.287 0.060 0.000 0.940 99 K CB 0.007 32.515 32.500 0.013 0.000 0.729 99 K HN 0.903 nan 8.250 nan 0.000 0.451 100 Q N 0.057 119.833 119.800 -0.040 0.000 2.364 100 Q HA -0.173 4.155 4.340 -0.020 0.000 0.207 100 Q C 1.069 176.930 176.000 -0.231 0.000 0.970 100 Q CA 1.230 56.908 55.803 -0.209 0.000 0.888 100 Q CB -0.380 28.110 28.738 -0.413 0.000 0.951 100 Q HN 0.487 nan 8.270 nan 0.000 0.469 101 W N 2.154 123.495 121.300 0.068 0.000 2.905 101 W HA 0.163 4.810 4.660 -0.020 0.000 0.251 101 W C 0.760 177.338 176.519 0.098 0.000 1.305 101 W CA -0.250 57.164 57.345 0.116 0.000 1.465 101 W CB 0.007 29.524 29.460 0.096 0.000 1.122 101 W HN 0.153 nan 8.180 nan 0.000 0.659 102 N N 0.248 119.068 118.700 0.200 0.000 2.447 102 N HA 0.217 4.945 4.740 -0.020 0.000 0.263 102 N C 1.159 176.749 175.510 0.132 0.000 1.226 102 N CA 1.045 54.186 53.050 0.152 0.000 0.906 102 N CB 0.351 38.894 38.487 0.094 0.000 1.060 102 N HN 0.222 nan 8.380 nan 0.000 0.468 103 G N 3.253 112.153 108.800 0.167 0.000 2.195 103 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.246 103 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.246 103 G C 0.126 175.181 174.900 0.259 0.000 0.984 103 G CA -0.216 44.990 45.100 0.177 0.000 0.633 103 G HN 0.578 nan 8.290 nan 0.000 0.525 104 I N 2.954 123.701 120.570 0.295 0.000 2.304 104 I HA 0.412 4.570 4.170 -0.020 0.000 0.291 104 I C 1.095 177.511 176.117 0.497 0.000 1.018 104 I CA 0.053 61.603 61.300 0.417 0.000 1.260 104 I CB 1.248 39.440 38.000 0.320 0.000 1.390 104 I HN 0.296 nan 8.210 nan 0.000 0.475 105 T N 2.950 117.843 114.554 0.565 0.000 2.923 105 T HA 0.457 4.795 4.350 -0.020 0.000 0.281 105 T C 1.212 176.051 174.700 0.232 0.000 0.995 105 T CA -0.879 61.388 62.100 0.277 0.000 0.985 105 T CB 1.480 70.393 68.868 0.075 0.000 1.114 105 T HN 0.410 nan 8.240 nan 0.000 0.548 106 L N 0.290 121.640 121.223 0.211 0.000 2.131 106 L HA -0.024 4.305 4.340 -0.020 0.000 0.210 106 L C 2.504 179.399 176.870 0.041 0.000 1.092 106 L CA 0.844 55.830 54.840 0.243 0.000 0.759 106 L CB -0.768 41.485 42.059 0.323 0.000 0.903 106 L HN 0.600 nan 8.230 nan 0.000 0.435 107 L N -0.697 120.484 121.223 -0.070 0.000 2.046 107 L HA -0.234 4.094 4.340 -0.020 0.000 0.208 107 L C 2.718 179.530 176.870 -0.097 0.000 1.077 107 L CA 1.857 56.576 54.840 -0.200 0.000 0.747 107 L CB -0.722 41.224 42.059 -0.188 0.000 0.896 107 L HN 0.235 nan 8.230 nan 0.000 0.432 108 H N -0.257 118.881 119.070 0.113 0.000 2.352 108 H HA -0.121 4.423 4.556 -0.020 0.000 0.299 108 H C 2.357 177.682 175.328 -0.004 0.000 1.097 108 H CA 2.063 58.163 56.048 0.086 0.000 1.311 108 H CB -0.475 29.363 29.762 0.127 0.000 1.377 108 H HN 0.377 nan 8.280 nan 0.000 0.504 109 L N 0.114 121.426 121.223 0.148 0.000 2.017 109 L HA -0.114 4.214 4.340 -0.020 0.000 0.208 109 L C 2.890 179.682 176.870 -0.131 0.000 1.073 109 L CA 0.989 55.882 54.840 0.089 0.000 0.745 109 L CB -0.601 41.582 42.059 0.208 0.000 0.894 109 L HN 0.201 nan 8.230 nan 0.000 0.432 110 A N -0.095 122.472 122.820 -0.422 0.000 1.972 110 A HA -0.181 4.127 4.320 -0.020 0.000 0.219 110 A C 2.119 179.289 177.584 -0.691 0.000 1.169 110 A CA 2.152 53.692 52.037 -0.828 0.000 0.635 110 A CB -0.745 17.343 19.000 -1.519 0.000 0.810 110 A HN 0.534 nan 8.150 nan 0.000 0.446 111 T N -6.257 107.997 114.554 -0.500 0.000 3.129 111 T HA 0.326 4.664 4.350 -0.020 0.000 0.267 111 T C 0.287 174.744 174.700 -0.404 0.000 1.018 111 T CA 0.248 62.075 62.100 -0.455 0.000 0.903 111 T CB -0.791 68.103 68.868 0.043 0.000 1.067 111 T HN 0.700 nan 8.240 nan 0.000 0.549 112 Y N 0.964 121.247 120.300 -0.027 0.000 4.177 112 Y HA -0.273 4.265 4.550 -0.020 0.000 0.227 112 Y C 1.108 176.969 175.900 -0.065 0.000 1.154 112 Y CA 0.522 58.609 58.100 -0.022 0.000 1.887 112 Y CB -2.949 35.523 38.460 0.019 0.000 1.594 112 Y HN 0.592 nan 8.280 nan 0.000 0.668 113 T N -4.226 110.308 114.554 -0.032 0.000 3.228 113 T HA 0.671 5.009 4.350 -0.020 0.000 0.278 113 T C 1.308 175.969 174.700 -0.065 0.000 1.014 113 T CA 0.118 62.120 62.100 -0.163 0.000 0.904 113 T CB 0.818 69.305 68.868 -0.635 0.000 1.110 113 T HN 0.475 nan 8.240 nan 0.000 0.541 114 A N 1.301 124.149 122.820 0.046 0.000 2.066 114 A HA 0.563 4.871 4.320 -0.020 0.000 0.218 114 A C 1.936 179.591 177.584 0.118 0.000 1.157 114 A CA 0.751 52.807 52.037 0.031 0.000 0.670 114 A CB -0.768 18.247 19.000 0.025 0.000 0.804 114 A HN 1.462 nan 8.150 nan 0.000 0.453 115 G N -3.443 105.508 108.800 0.251 0.000 2.165 115 G HA2 0.409 4.357 3.960 -0.020 0.000 0.144 115 G HA3 0.409 4.357 3.960 -0.020 0.000 0.144 115 G C 0.959 176.110 174.900 0.417 0.000 1.049 115 G CA 0.372 45.695 45.100 0.372 0.000 0.741 115 G HN 1.960 nan 8.290 nan 0.000 0.493 116 G N -0.724 108.371 108.800 0.492 0.000 2.151 116 G HA2 -0.067 3.881 3.960 -0.020 0.000 0.156 116 G HA3 -0.067 3.881 3.960 -0.020 0.000 0.156 116 G C 0.340 175.470 174.900 0.383 0.000 1.017 116 G CA -0.065 45.224 45.100 0.316 0.000 0.686 116 G HN 1.118 nan 8.290 nan 0.000 0.503 117 L N 2.043 123.333 121.223 0.112 0.000 2.485 117 L HA 0.297 4.625 4.340 -0.020 0.000 0.275 117 L C -0.881 176.002 176.870 0.023 0.000 1.207 117 L CA -1.441 53.219 54.840 -0.301 0.000 0.855 117 L CB 0.512 42.332 42.059 -0.398 0.000 1.114 117 L HN 0.089 nan 8.230 nan 0.000 0.485 118 P HA -0.053 nan 4.420 nan 0.000 0.271 118 P C 0.511 177.869 177.300 0.097 0.000 1.218 118 P CA -0.474 62.706 63.100 0.134 0.000 0.780 118 P CB 1.111 32.929 31.700 0.198 0.000 0.901 119 L N 2.369 123.640 121.223 0.081 0.000 2.013 119 L HA -0.150 4.178 4.340 -0.020 0.000 0.212 119 L C 0.927 177.818 176.870 0.036 0.000 1.073 119 L CA 2.015 56.881 54.840 0.043 0.000 0.753 119 L CB -0.893 41.209 42.059 0.072 0.000 0.890 119 L HN 0.454 nan 8.230 nan 0.000 0.432 120 Q N -0.836 118.991 119.800 0.044 0.000 2.342 120 Q HA 0.466 4.794 4.340 -0.020 0.000 0.267 120 Q C -0.962 175.019 176.000 -0.032 0.000 1.038 120 Q CA -0.985 54.830 55.803 0.019 0.000 0.832 120 Q CB 2.618 31.358 28.738 0.004 0.000 1.323 120 Q HN -0.015 nan 8.270 nan 0.000 0.448 121 V N 3.449 123.308 119.914 -0.091 0.000 2.614 121 V HA 0.155 4.263 4.120 -0.020 0.000 0.291 121 V C -2.045 173.878 176.094 -0.285 0.000 1.049 121 V CA -1.341 60.754 62.300 -0.341 0.000 1.038 121 V CB 0.546 32.189 31.823 -0.300 0.000 0.980 121 V HN 0.671 nan 8.190 nan 0.000 0.481 122 P HA 0.032 nan 4.420 nan 0.000 0.266 122 P C 0.544 177.755 177.300 -0.148 0.000 1.195 122 P CA 0.020 63.001 63.100 -0.198 0.000 0.768 122 P CB 0.459 32.052 31.700 -0.178 0.000 0.838 123 D N 2.232 122.588 120.400 -0.073 0.000 2.221 123 D HA -0.178 4.451 4.640 -0.020 0.000 0.204 123 D C 1.278 177.552 176.300 -0.043 0.000 0.982 123 D CA 1.072 55.046 54.000 -0.042 0.000 0.857 123 D CB 0.136 40.926 40.800 -0.016 0.000 0.934 123 D HN 0.389 nan 8.370 nan 0.000 0.475 124 E N -0.191 119.980 120.200 -0.049 0.000 2.347 124 E HA -0.048 4.291 4.350 -0.020 0.000 0.196 124 E C 0.615 177.191 176.600 -0.041 0.000 1.008 124 E CA 0.065 56.446 56.400 -0.032 0.000 0.852 124 E CB -0.216 29.474 29.700 -0.016 0.000 0.783 124 E HN 0.111 nan 8.360 nan 0.000 0.505 125 V N 2.139 121.999 119.914 -0.089 0.000 2.389 125 V HA 0.109 4.217 4.120 -0.020 0.000 0.264 125 V C 0.788 176.847 176.094 -0.057 0.000 1.049 125 V CA 0.099 62.344 62.300 -0.092 0.000 0.932 125 V CB 0.942 32.632 31.823 -0.223 0.000 1.011 125 V HN 0.070 nan 8.190 nan 0.000 0.475 126 K N 2.146 122.535 120.400 -0.018 0.000 2.509 126 K HA 0.178 4.487 4.320 -0.020 0.000 0.205 126 K C 1.017 177.622 176.600 0.008 0.000 1.336 126 K CA 0.319 56.602 56.287 -0.007 0.000 0.912 126 K CB 0.226 32.725 32.500 -0.001 0.000 1.568 126 K HN 0.668 nan 8.250 nan 0.000 0.475 127 S N 0.329 116.042 115.700 0.021 0.000 2.584 127 S HA 0.013 4.472 4.470 -0.020 0.000 0.270 127 S C 1.191 175.827 174.600 0.060 0.000 1.346 127 S CA -0.153 58.068 58.200 0.034 0.000 1.018 127 S CB 1.548 64.770 63.200 0.037 0.000 0.899 127 S HN 0.147 nan 8.310 nan 0.000 0.542 128 S N 1.032 116.771 115.700 0.066 0.000 2.399 128 S HA -0.153 4.305 4.470 -0.020 0.000 0.231 128 S C 2.141 176.840 174.600 0.165 0.000 1.022 128 S CA 1.685 59.950 58.200 0.107 0.000 0.983 128 S CB -1.069 62.179 63.200 0.080 0.000 0.803 128 S HN 0.985 nan 8.310 nan 0.000 0.480 129 S N 0.775 116.547 115.700 0.120 0.000 2.383 129 S HA -0.115 4.343 4.470 -0.020 0.000 0.227 129 S C 1.528 176.202 174.600 0.124 0.000 1.026 129 S CA 1.466 59.736 58.200 0.117 0.000 0.981 129 S CB -0.710 62.536 63.200 0.077 0.000 0.818 129 S HN 0.495 nan 8.310 nan 0.000 0.472 130 D N 1.088 121.552 120.400 0.108 0.000 2.144 130 D HA -0.011 4.617 4.640 -0.020 0.000 0.199 130 D C 1.807 178.202 176.300 0.157 0.000 0.984 130 D CA 0.796 54.856 54.000 0.101 0.000 0.834 130 D CB -0.427 40.406 40.800 0.056 0.000 0.955 130 D HN 0.364 nan 8.370 nan 0.000 0.465 131 L N 0.223 121.571 121.223 0.208 0.000 2.072 131 L HA -0.024 4.304 4.340 -0.020 0.000 0.205 131 L C 2.049 179.232 176.870 0.521 0.000 1.079 131 L CA 0.988 56.040 54.840 0.353 0.000 0.752 131 L CB -0.585 41.694 42.059 0.368 0.000 0.906 131 L HN 0.018 nan 8.230 nan 0.000 0.436 132 L N -0.291 121.184 121.223 0.419 0.000 2.046 132 L HA -0.210 4.118 4.340 -0.020 0.000 0.208 132 L C 2.694 179.595 176.870 0.052 0.000 1.077 132 L CA 1.852 56.766 54.840 0.124 0.000 0.747 132 L CB -0.722 41.372 42.059 0.058 0.000 0.896 132 L HN 0.292 nan 8.230 nan 0.000 0.432 133 R N -1.420 119.149 120.500 0.115 0.000 2.081 133 R HA -0.239 4.089 4.340 -0.020 0.000 0.235 133 R C 2.378 178.765 176.300 0.145 0.000 1.131 133 R CA 1.908 58.066 56.100 0.097 0.000 0.960 133 R CB -0.584 29.774 30.300 0.096 0.000 0.856 133 R HN 0.486 nan 8.270 nan 0.000 0.436 134 F N 0.273 120.236 119.950 0.023 0.000 2.102 134 F HA -0.222 4.294 4.527 -0.018 0.000 0.298 134 F C 1.388 177.201 175.800 0.021 0.000 1.105 134 F CA 1.464 59.443 58.000 -0.035 0.000 1.239 134 F CB -0.500 38.398 39.000 -0.170 0.000 0.991 134 F HN -0.002 nan 8.300 nan 0.000 0.474 135 Y N 0.468 120.760 120.300 -0.014 0.000 2.314 135 Y HA -0.129 4.410 4.550 -0.020 0.000 0.293 135 Y C 2.618 178.655 175.900 0.229 0.000 1.129 135 Y CA 1.356 59.459 58.100 0.004 0.000 1.201 135 Y CB -0.803 37.625 38.460 -0.053 0.000 0.999 135 Y HN 0.129 nan 8.280 nan 0.000 0.541 136 Q N 0.098 120.000 119.800 0.170 0.000 2.119 136 Q HA -0.157 4.171 4.340 -0.020 0.000 0.201 136 Q C 1.356 177.464 176.000 0.180 0.000 0.972 136 Q CA 1.403 57.296 55.803 0.151 0.000 0.847 136 Q CB -0.468 28.268 28.738 -0.003 0.000 0.903 136 Q HN 0.659 nan 8.270 nan 0.000 0.433 137 N N -0.774 117.993 118.700 0.112 0.000 2.422 137 N HA -0.061 4.667 4.740 -0.020 0.000 0.181 137 N C 0.001 175.528 175.510 0.027 0.000 1.080 137 N CA -0.375 52.708 53.050 0.055 0.000 0.893 137 N CB 0.122 38.636 38.487 0.045 0.000 0.973 137 N HN 0.162 nan 8.380 nan 0.000 0.456 138 W N 2.893 124.105 121.300 -0.147 0.000 2.264 138 W HA 0.053 4.701 4.660 -0.020 0.000 0.331 138 W C -0.583 175.826 176.519 -0.183 0.000 1.364 138 W CA -0.075 57.134 57.345 -0.226 0.000 1.253 138 W CB 0.543 29.810 29.460 -0.322 0.000 1.215 138 W HN -0.059 nan 8.180 nan 0.000 0.561 139 Q N 8.114 127.311 119.800 -1.005 0.000 2.348 139 Q HA 0.313 4.642 4.340 -0.020 0.000 0.265 139 Q C -2.096 173.025 176.000 -1.466 0.000 0.998 139 Q CA -2.176 52.998 55.803 -1.048 0.000 0.831 139 Q CB 1.174 29.586 28.738 -0.543 0.000 1.251 139 Q HN 0.344 nan 8.270 nan 0.000 0.456 140 P HA 0.088 nan 4.420 nan 0.000 0.268 140 P C -0.128 176.736 177.300 -0.727 0.000 1.205 140 P CA 0.061 62.474 63.100 -1.144 0.000 0.771 140 P CB 0.898 32.090 31.700 -0.847 0.000 0.858 141 A N 2.735 125.081 122.820 -0.790 0.000 2.030 141 A HA 0.126 4.434 4.320 -0.020 0.000 0.215 141 A C 0.203 177.230 177.584 -0.928 0.000 1.164 141 A CA 0.637 52.064 52.037 -1.016 0.000 0.697 141 A CB -0.151 17.869 19.000 -1.634 0.000 0.827 141 A HN 0.553 nan 8.150 nan 0.000 0.457 142 W N -2.167 119.076 121.300 -0.095 0.000 3.031 142 W HA 0.684 5.332 4.660 -0.020 0.000 0.337 142 W C 0.085 176.543 176.519 -0.103 0.000 1.187 142 W CA -1.443 55.853 57.345 -0.081 0.000 1.166 142 W CB 0.913 30.343 29.460 -0.051 0.000 1.437 142 W HN 0.151 nan 8.180 nan 0.000 0.551 143 A N 3.554 126.457 122.820 0.139 0.000 2.448 143 A HA 0.434 4.742 4.320 -0.020 0.000 0.239 143 A C -1.953 175.637 177.584 0.009 0.000 1.080 143 A CA -0.778 51.279 52.037 0.033 0.000 0.779 143 A CB -0.816 18.206 19.000 0.037 0.000 1.026 143 A HN 0.207 nan 8.150 nan 0.000 0.499 144 P HA 0.202 nan 4.420 nan 0.000 0.269 144 P C 0.689 177.850 177.300 -0.231 0.000 1.209 144 P CA 1.434 64.356 63.100 -0.295 0.000 0.776 144 P CB 0.537 31.948 31.700 -0.482 0.000 0.876 145 G N 1.928 110.550 108.800 -0.296 0.000 2.221 145 G HA2 -0.256 3.692 3.960 -0.020 0.000 0.265 145 G HA3 -0.256 3.692 3.960 -0.020 0.000 0.265 145 G C 0.565 175.440 174.900 -0.042 0.000 1.041 145 G CA 0.713 45.787 45.100 -0.044 0.000 0.807 145 G HN 0.783 nan 8.290 nan 0.000 0.502 146 T N -4.891 109.593 114.554 -0.116 0.000 2.980 146 T HA 0.504 4.842 4.350 -0.020 0.000 0.252 146 T C 0.566 175.147 174.700 -0.199 0.000 0.962 146 T CA 1.063 63.118 62.100 -0.076 0.000 0.932 146 T CB 0.733 69.593 68.868 -0.013 0.000 1.188 146 T HN 0.513 nan 8.240 nan 0.000 0.500 147 Q N 0.744 120.385 119.800 -0.266 0.000 2.359 147 Q HA 0.573 4.901 4.340 -0.020 0.000 0.274 147 Q C -1.322 174.510 176.000 -0.281 0.000 1.074 147 Q CA -0.768 54.786 55.803 -0.415 0.000 0.810 147 Q CB 2.455 30.617 28.738 -0.958 0.000 1.342 147 Q HN 0.338 nan 8.270 nan 0.000 0.427 148 R N 3.091 123.449 120.500 -0.236 0.000 2.294 148 R HA 0.603 4.931 4.340 -0.020 0.000 0.319 148 R C -1.678 174.624 176.300 0.003 0.000 0.984 148 R CA -0.614 55.438 56.100 -0.080 0.000 0.861 148 R CB 0.642 30.922 30.300 -0.033 0.000 1.104 148 R HN 0.562 nan 8.270 nan 0.000 0.451 149 L N 5.977 127.277 121.223 0.129 0.000 2.457 149 L HA 0.263 4.591 4.340 -0.020 0.000 0.266 149 L C -1.459 175.467 176.870 0.094 0.000 0.979 149 L CA -0.710 54.225 54.840 0.157 0.000 0.857 149 L CB 1.032 43.277 42.059 0.310 0.000 1.213 149 L HN 0.639 nan 8.230 nan 0.000 0.418 150 Y N 4.808 124.986 120.300 -0.203 0.000 2.805 150 Y HA 0.358 4.896 4.550 -0.021 0.000 0.331 150 Y C 0.062 175.766 175.900 -0.327 0.000 1.241 150 Y CA 1.006 58.737 58.100 -0.615 0.000 1.546 150 Y CB 0.418 38.600 38.460 -0.463 0.000 1.248 150 Y HN 0.851 nan 8.280 nan 0.000 0.559 151 A N 5.619 127.960 122.820 -0.799 0.000 2.513 151 A HA 0.281 4.589 4.320 -0.020 0.000 0.296 151 A C -0.148 177.323 177.584 -0.188 0.000 1.052 151 A CA -0.920 50.941 52.037 -0.294 0.000 0.714 151 A CB 0.854 19.848 19.000 -0.009 0.000 1.279 151 A HN 0.789 nan 8.150 nan 0.000 0.397 152 N N 1.124 119.755 118.700 -0.116 0.000 2.244 152 N HA -0.143 4.586 4.740 -0.020 0.000 0.183 152 N C 1.978 177.544 175.510 0.094 0.000 1.016 152 N CA 1.924 54.985 53.050 0.019 0.000 0.866 152 N CB -0.108 38.453 38.487 0.124 0.000 0.980 152 N HN 0.841 nan 8.380 nan 0.000 0.430 153 S N -1.097 114.678 115.700 0.125 0.000 2.515 153 S HA 0.045 4.504 4.470 -0.020 0.000 0.231 153 S C 1.977 176.750 174.600 0.290 0.000 0.987 153 S CA 0.879 59.229 58.200 0.249 0.000 0.936 153 S CB 0.024 63.400 63.200 0.292 0.000 0.766 153 S HN 0.187 nan 8.310 nan 0.000 0.528 154 S N 1.076 116.889 115.700 0.190 0.000 2.370 154 S HA 0.276 4.734 4.470 -0.020 0.000 0.214 154 S C 1.597 176.288 174.600 0.153 0.000 1.033 154 S CA 0.359 58.664 58.200 0.176 0.000 0.941 154 S CB -0.504 62.813 63.200 0.196 0.000 0.886 154 S HN 0.560 nan 8.310 nan 0.000 0.521 155 I N 1.313 121.973 120.570 0.150 0.000 2.493 155 I HA 0.026 4.184 4.170 -0.020 0.000 0.254 155 I C 2.091 178.289 176.117 0.135 0.000 1.160 155 I CA 1.168 62.538 61.300 0.118 0.000 1.445 155 I CB -0.563 37.489 38.000 0.087 0.000 1.086 155 I HN 0.472 nan 8.210 nan 0.000 0.433 156 G N 1.068 109.913 108.800 0.074 0.000 2.418 156 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.217 156 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.217 156 G C 1.533 176.389 174.900 -0.072 0.000 1.158 156 G CA 0.869 45.946 45.100 -0.040 0.000 0.771 156 G HN 0.391 nan 8.290 nan 0.000 0.545 157 L N -0.203 121.031 121.223 0.019 0.000 2.093 157 L HA 0.149 4.477 4.340 -0.020 0.000 0.208 157 L C 2.401 179.221 176.870 -0.084 0.000 1.085 157 L CA 1.427 56.217 54.840 -0.083 0.000 0.755 157 L CB -0.764 41.209 42.059 -0.143 0.000 0.904 157 L HN 0.226 nan 8.230 nan 0.000 0.435 158 F N 0.470 120.359 119.950 -0.102 0.000 2.095 158 F HA -0.082 4.433 4.527 -0.020 0.000 0.298 158 F C 2.172 177.908 175.800 -0.106 0.000 1.104 158 F CA 1.787 59.731 58.000 -0.093 0.000 1.232 158 F CB -1.040 37.919 39.000 -0.069 0.000 0.987 158 F HN 0.117 nan 8.300 nan 0.000 0.475 159 G N -0.303 108.356 108.800 -0.235 0.000 2.418 159 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.217 159 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.217 159 G C 1.832 176.563 174.900 -0.281 0.000 1.158 159 G CA 0.924 45.859 45.100 -0.275 0.000 0.771 159 G HN 0.657 nan 8.290 nan 0.000 0.545 160 A N 0.475 123.079 122.820 -0.360 0.000 1.902 160 A HA 0.113 4.421 4.320 -0.020 0.000 0.217 160 A C 2.422 179.816 177.584 -0.318 0.000 1.181 160 A CA 1.278 53.121 52.037 -0.323 0.000 0.623 160 A CB -0.342 18.436 19.000 -0.370 0.000 0.818 160 A HN 0.360 nan 8.150 nan 0.000 0.443 161 L N -1.099 119.903 121.223 -0.369 0.000 2.179 161 L HA -0.063 4.265 4.340 -0.020 0.000 0.208 161 L C 3.004 179.585 176.870 -0.481 0.000 1.096 161 L CA 0.765 55.385 54.840 -0.367 0.000 0.779 161 L CB -0.561 41.336 42.059 -0.271 0.000 0.922 161 L HN 0.412 nan 8.230 nan 0.000 0.443 162 A N 0.404 122.873 122.820 -0.586 0.000 1.972 162 A HA -0.145 4.164 4.320 -0.020 0.000 0.219 162 A C 2.125 179.472 177.584 -0.394 0.000 1.169 162 A CA 1.884 53.551 52.037 -0.617 0.000 0.635 162 A CB -0.685 17.809 19.000 -0.843 0.000 0.810 162 A HN 0.349 nan 8.150 nan 0.000 0.446 163 V N -3.539 116.210 119.914 -0.276 0.000 3.649 163 V HA 0.103 4.211 4.120 -0.020 0.000 0.275 163 V C 1.626 177.623 176.094 -0.163 0.000 1.281 163 V CA 1.072 63.258 62.300 -0.191 0.000 1.143 163 V CB -0.479 31.266 31.823 -0.130 0.000 0.892 163 V HN 0.407 nan 8.190 nan 0.000 0.441 164 K N 1.221 121.511 120.400 -0.183 0.000 2.063 164 K HA -0.071 4.237 4.320 -0.020 0.000 0.208 164 K C -0.050 176.515 176.600 -0.058 0.000 1.048 164 K CA 2.075 58.295 56.287 -0.113 0.000 0.928 164 K CB -1.339 31.107 32.500 -0.089 0.000 0.713 164 K HN 0.471 nan 8.250 nan 0.000 0.442 165 P HA -0.167 nan 4.420 nan 0.000 0.216 165 P C 1.382 178.664 177.300 -0.030 0.000 1.150 165 P CA 1.533 64.633 63.100 -0.000 0.000 0.837 165 P CB -0.013 31.699 31.700 0.021 0.000 0.786 166 S N -1.438 114.224 115.700 -0.064 0.000 2.442 166 S HA -0.014 4.445 4.470 -0.020 0.000 0.236 166 S C 1.925 176.490 174.600 -0.058 0.000 1.007 166 S CA 1.209 59.370 58.200 -0.066 0.000 0.965 166 S CB -1.578 61.566 63.200 -0.094 0.000 0.773 166 S HN 0.310 nan 8.310 nan 0.000 0.504 167 G N 0.593 109.359 108.800 -0.057 0.000 2.212 167 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.266 167 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.266 167 G C 0.017 174.881 174.900 -0.060 0.000 0.978 167 G CA 0.490 45.560 45.100 -0.050 0.000 0.632 167 G HN 0.583 nan 8.290 nan 0.000 0.537 168 L N 1.744 122.921 121.223 -0.076 0.000 2.418 168 L HA 0.554 4.882 4.340 -0.020 0.000 0.265 168 L C 1.517 178.336 176.870 -0.085 0.000 1.143 168 L CA -0.147 54.641 54.840 -0.086 0.000 0.809 168 L CB 1.306 43.298 42.059 -0.113 0.000 1.124 168 L HN 0.416 nan 8.230 nan 0.000 0.456 169 S N 0.745 116.399 115.700 -0.075 0.000 2.593 169 S HA 0.038 4.496 4.470 -0.020 0.000 0.269 169 S C 0.843 175.410 174.600 -0.056 0.000 1.334 169 S CA -0.370 57.800 58.200 -0.049 0.000 1.015 169 S CB 0.488 63.663 63.200 -0.040 0.000 0.912 169 S HN 0.545 nan 8.310 nan 0.000 0.541 170 F N 1.170 121.026 119.950 -0.156 0.000 2.126 170 F HA -0.077 4.438 4.527 -0.020 0.000 0.299 170 F C 2.457 178.144 175.800 -0.188 0.000 1.096 170 F CA 2.191 60.083 58.000 -0.181 0.000 1.255 170 F CB -0.356 38.534 39.000 -0.183 0.000 0.997 170 F HN 0.943 nan 8.300 nan 0.000 0.479 171 E N -0.540 119.618 120.200 -0.070 0.000 2.047 171 E HA -0.238 4.100 4.350 -0.020 0.000 0.191 171 E C 2.199 178.651 176.600 -0.246 0.000 0.987 171 E CA 1.182 57.490 56.400 -0.154 0.000 0.799 171 E CB -0.139 29.544 29.700 -0.028 0.000 0.752 171 E HN 0.400 nan 8.360 nan 0.000 0.449 172 Q N -0.055 119.638 119.800 -0.178 0.000 2.124 172 Q HA -0.134 4.194 4.340 -0.020 0.000 0.202 172 Q C 2.082 177.935 176.000 -0.244 0.000 0.977 172 Q CA 1.351 57.053 55.803 -0.169 0.000 0.850 172 Q CB -0.280 28.390 28.738 -0.113 0.000 0.901 172 Q HN 0.372 nan 8.270 nan 0.000 0.429 173 A N 0.553 123.188 122.820 -0.308 0.000 1.877 173 A HA -0.199 4.109 4.320 -0.020 0.000 0.216 173 A C 2.130 179.430 177.584 -0.473 0.000 1.186 173 A CA 1.773 53.601 52.037 -0.349 0.000 0.620 173 A CB -0.469 18.311 19.000 -0.366 0.000 0.822 173 A HN 0.337 nan 8.150 nan 0.000 0.443 174 M N -0.080 119.098 119.600 -0.704 0.000 2.086 174 M HA -0.195 4.273 4.480 -0.020 0.000 0.261 174 M C 2.151 177.883 176.300 -0.947 0.000 1.067 174 M CA 2.027 56.771 55.300 -0.927 0.000 1.116 174 M CB -0.644 31.243 32.600 -1.188 0.000 1.348 174 M HN 0.531 nan 8.290 nan 0.000 0.407 175 Q N -1.323 118.073 119.800 -0.673 0.000 2.030 175 Q HA -0.166 4.162 4.340 -0.020 0.000 0.204 175 Q C 1.927 177.793 176.000 -0.224 0.000 0.986 175 Q CA 2.317 57.905 55.803 -0.357 0.000 0.843 175 Q CB -0.504 28.153 28.738 -0.135 0.000 0.904 175 Q HN 0.534 nan 8.270 nan 0.000 0.420 176 T N 0.429 114.857 114.554 -0.209 0.000 2.821 176 T HA -0.059 4.279 4.350 -0.020 0.000 0.267 176 T C 1.585 176.210 174.700 -0.126 0.000 1.046 176 T CA 1.077 63.095 62.100 -0.137 0.000 1.139 176 T CB -0.014 68.780 68.868 -0.122 0.000 0.871 176 T HN 0.217 nan 8.240 nan 0.000 0.454 177 R N -0.313 120.082 120.500 -0.176 0.000 2.282 177 R HA 0.283 4.611 4.340 -0.020 0.000 0.195 177 R C 1.553 177.801 176.300 -0.086 0.000 0.909 177 R CA 0.228 56.254 56.100 -0.125 0.000 1.039 177 R CB 0.436 30.651 30.300 -0.141 0.000 1.015 177 R HN 0.225 nan 8.270 nan 0.000 0.513 178 V N -0.857 118.971 119.914 -0.143 0.000 3.134 178 V HA 0.034 4.142 4.120 -0.020 0.000 0.222 178 V C 1.419 177.588 176.094 0.125 0.000 1.247 178 V CA 0.474 62.767 62.300 -0.011 0.000 1.281 178 V CB -0.331 31.451 31.823 -0.069 0.000 1.169 178 V HN -0.036 nan 8.190 nan 0.000 0.512 179 F N 1.455 121.340 119.950 -0.107 0.000 2.075 179 F HA -0.149 4.366 4.527 -0.020 0.000 0.297 179 F C 2.629 178.355 175.800 -0.124 0.000 1.113 179 F CA 1.528 59.430 58.000 -0.162 0.000 1.218 179 F CB -1.298 37.523 39.000 -0.299 0.000 0.984 179 F HN 0.177 nan 8.300 nan 0.000 0.472 180 Q N -0.120 119.732 119.800 0.087 0.000 2.030 180 Q HA -0.180 4.148 4.340 -0.020 0.000 0.204 180 Q C -0.263 175.750 176.000 0.021 0.000 0.986 180 Q CA 2.156 57.969 55.803 0.016 0.000 0.843 180 Q CB -1.515 27.214 28.738 -0.015 0.000 0.904 180 Q HN 0.262 nan 8.270 nan 0.000 0.420 181 P HA -0.149 nan 4.420 nan 0.000 0.218 181 P C 0.613 177.946 177.300 0.055 0.000 1.148 181 P CA 1.205 64.325 63.100 0.033 0.000 0.822 181 P CB 0.045 31.765 31.700 0.033 0.000 0.784 182 L N -1.266 120.014 121.223 0.096 0.000 2.592 182 L HA 0.144 4.473 4.340 -0.020 0.000 0.227 182 L C 0.399 177.316 176.870 0.078 0.000 1.127 182 L CA 0.121 55.032 54.840 0.118 0.000 0.884 182 L CB -0.609 41.591 42.059 0.234 0.000 1.065 182 L HN -0.021 nan 8.230 nan 0.000 0.457 183 K N 0.758 121.181 120.400 0.037 0.000 3.117 183 K HA -0.167 4.141 4.320 -0.020 0.000 0.269 183 K C -0.220 176.359 176.600 -0.035 0.000 1.098 183 K CA 0.468 56.753 56.287 -0.003 0.000 0.785 183 K CB -1.931 30.574 32.500 0.008 0.000 1.242 183 K HN 0.349 nan 8.250 nan 0.000 0.491 184 L N 1.564 122.743 121.223 -0.072 0.000 2.422 184 L HA 0.140 4.468 4.340 -0.020 0.000 0.256 184 L C 1.027 177.651 176.870 -0.410 0.000 1.202 184 L CA -0.427 54.288 54.840 -0.209 0.000 1.119 184 L CB 0.102 42.006 42.059 -0.258 0.000 1.383 184 L HN 0.150 nan 8.230 nan 0.000 0.411 185 N N 0.253 118.741 118.700 -0.353 0.000 2.398 185 N HA 0.002 4.730 4.740 -0.020 0.000 0.188 185 N C 0.533 175.418 175.510 -1.042 0.000 1.122 185 N CA 0.527 53.233 53.050 -0.574 0.000 0.866 185 N CB 0.329 38.588 38.487 -0.381 0.000 0.970 185 N HN 0.529 nan 8.380 nan 0.000 0.462 186 H N -0.517 118.181 119.070 -0.620 0.000 2.676 186 H HA 0.264 4.808 4.556 -0.020 0.000 0.238 186 H C -0.379 174.382 175.328 -0.946 0.000 1.276 186 H CA -0.075 55.623 56.048 -0.585 0.000 0.983 186 H CB 0.454 30.123 29.762 -0.154 0.000 2.000 186 H HN -0.133 nan 8.280 nan 0.000 0.584 187 T N 0.974 114.614 114.554 -1.524 0.000 2.841 187 T HA 0.358 4.696 4.350 -0.020 0.000 0.285 187 T C -0.782 172.928 174.700 -1.650 0.000 0.991 187 T CA -0.543 60.703 62.100 -1.423 0.000 0.966 187 T CB 1.351 69.316 68.868 -1.506 0.000 0.962 187 T HN 0.252 nan 8.240 nan 0.000 0.438 188 W N 1.740 122.707 121.300 -0.554 0.000 3.107 188 W HA 0.596 5.244 4.660 -0.018 0.000 0.331 188 W C 0.530 176.921 176.519 -0.213 0.000 1.204 188 W CA -0.880 56.279 57.345 -0.309 0.000 1.184 188 W CB 1.033 30.323 29.460 -0.283 0.000 1.421 188 W HN 0.460 nan 8.180 nan 0.000 0.544 189 I N 1.185 121.860 120.570 0.174 0.000 2.731 189 I HA 0.027 4.185 4.170 -0.020 0.000 0.260 189 I C -0.126 176.002 176.117 0.018 0.000 1.138 189 I CA 0.656 62.001 61.300 0.075 0.000 1.461 189 I CB 0.019 38.077 38.000 0.097 0.000 1.128 189 I HN 0.386 nan 8.210 nan 0.000 0.438 190 N N -0.016 118.705 118.700 0.035 0.000 2.448 190 N HA 0.291 5.020 4.740 -0.020 0.000 0.279 190 N C -0.921 174.493 175.510 -0.160 0.000 1.025 190 N CA -0.348 52.665 53.050 -0.061 0.000 0.898 190 N CB 2.530 40.988 38.487 -0.048 0.000 1.303 190 N HN -0.229 nan 8.380 nan 0.000 0.495 191 V N 4.005 123.740 119.914 -0.299 0.000 2.485 191 V HA 0.166 4.274 4.120 -0.020 0.000 0.287 191 V C -1.571 174.202 176.094 -0.536 0.000 1.022 191 V CA -0.940 61.023 62.300 -0.561 0.000 1.067 191 V CB -0.088 31.380 31.823 -0.592 0.000 0.967 191 V HN 0.599 nan 8.190 nan 0.000 0.479 192 P HA 0.253 nan 4.420 nan 0.000 0.274 192 P C -2.285 174.792 177.300 -0.373 0.000 1.237 192 P CA -1.881 60.900 63.100 -0.532 0.000 0.793 192 P CB 0.401 31.705 31.700 -0.661 0.000 0.977 193 P HA -0.204 nan 4.420 nan 0.000 0.216 193 P C 1.416 178.631 177.300 -0.142 0.000 1.150 193 P CA 2.196 65.207 63.100 -0.148 0.000 0.843 193 P CB -0.437 31.202 31.700 -0.102 0.000 0.787 194 A N -0.177 122.540 122.820 -0.171 0.000 2.070 194 A HA -0.176 4.132 4.320 -0.020 0.000 0.220 194 A C 1.775 179.288 177.584 -0.117 0.000 1.159 194 A CA 1.465 53.428 52.037 -0.124 0.000 0.656 194 A CB -0.682 18.247 19.000 -0.118 0.000 0.800 194 A HN 0.150 nan 8.150 nan 0.000 0.453 195 E N -0.500 119.573 120.200 -0.212 0.000 2.498 195 E HA 0.033 4.371 4.350 -0.020 0.000 0.203 195 E C 1.092 177.624 176.600 -0.113 0.000 1.013 195 E CA 0.101 56.403 56.400 -0.163 0.000 0.927 195 E CB -0.111 29.398 29.700 -0.319 0.000 1.012 195 E HN 0.745 nan 8.360 nan 0.000 0.482 196 E N 1.653 121.792 120.200 -0.101 0.000 2.209 196 E HA -0.209 4.129 4.350 -0.020 0.000 0.196 196 E C 1.925 178.547 176.600 0.036 0.000 0.993 196 E CA 1.311 57.701 56.400 -0.017 0.000 0.819 196 E CB -0.137 29.555 29.700 -0.013 0.000 0.745 196 E HN 0.275 nan 8.360 nan 0.000 0.477 197 K N 0.268 120.683 120.400 0.025 0.000 2.283 197 K HA -0.114 4.194 4.320 -0.020 0.000 0.202 197 K C 1.019 177.654 176.600 0.058 0.000 1.048 197 K CA 1.584 57.900 56.287 0.049 0.000 0.948 197 K CB -0.086 32.436 32.500 0.037 0.000 0.742 197 K HN 0.052 nan 8.250 nan 0.000 0.458 198 N N -0.423 118.308 118.700 0.051 0.000 2.236 198 N HA 0.007 4.735 4.740 -0.020 0.000 0.196 198 N C -0.857 174.701 175.510 0.080 0.000 1.114 198 N CA -0.390 52.692 53.050 0.054 0.000 0.859 198 N CB 0.279 38.794 38.487 0.047 0.000 0.982 198 N HN 0.209 nan 8.380 nan 0.000 0.493 199 Y N 2.239 122.480 120.300 -0.098 0.000 2.539 199 Y HA 0.319 4.860 4.550 -0.015 0.000 0.352 199 Y C 0.403 176.222 175.900 -0.135 0.000 1.004 199 Y CA -1.369 56.633 58.100 -0.163 0.000 1.278 199 Y CB 0.195 38.491 38.460 -0.274 0.000 1.136 199 Y HN -0.000 nan 8.280 nan 0.000 0.528 200 A N 6.090 128.990 122.820 0.134 0.000 2.448 200 A HA 0.014 4.322 4.320 -0.020 0.000 0.239 200 A C -1.102 176.501 177.584 0.033 0.000 1.080 200 A CA -0.136 51.938 52.037 0.061 0.000 0.779 200 A CB 0.307 19.277 19.000 -0.051 0.000 1.026 200 A HN 0.930 nan 8.150 nan 0.000 0.499 201 W N -0.053 121.256 121.300 0.014 0.000 2.381 201 W HA 0.510 5.168 4.660 -0.005 0.000 0.329 201 W C 0.805 177.009 176.519 -0.525 0.000 1.157 201 W CA 0.442 57.583 57.345 -0.339 0.000 1.240 201 W CB 1.385 30.499 29.460 -0.576 0.000 1.199 201 W HN 0.940 nan 8.180 nan 0.000 0.579 202 G N 1.070 109.643 108.800 -0.379 0.000 2.477 202 G HA2 0.528 4.476 3.960 -0.020 0.000 0.304 202 G HA3 0.528 4.476 3.960 -0.020 0.000 0.304 202 G C -2.160 172.331 174.900 -0.682 0.000 1.175 202 G CA -0.451 44.152 45.100 -0.828 0.000 0.907 202 G HN 0.415 nan 8.290 nan 0.000 0.509 203 Y N -0.533 119.683 120.300 -0.140 0.000 2.361 203 Y HA 0.563 5.099 4.550 -0.023 0.000 0.337 203 Y C 0.389 176.285 175.900 -0.006 0.000 0.965 203 Y CA -0.822 57.253 58.100 -0.042 0.000 1.091 203 Y CB 2.385 40.824 38.460 -0.034 0.000 1.182 203 Y HN 0.502 nan 8.280 nan 0.000 0.450 204 R N 2.705 123.269 120.500 0.106 0.000 2.483 204 R HA 0.310 4.638 4.340 -0.020 0.000 0.303 204 R C -0.700 175.646 176.300 0.077 0.000 0.987 204 R CA -0.365 55.787 56.100 0.087 0.000 0.881 204 R CB 0.753 31.090 30.300 0.062 0.000 1.177 204 R HN 0.922 nan 8.270 nan 0.000 0.451 205 E N 2.750 122.994 120.200 0.073 0.000 2.360 205 E HA -0.273 4.065 4.350 -0.020 0.000 0.238 205 E C 0.544 177.176 176.600 0.054 0.000 1.186 205 E CA 0.799 57.231 56.400 0.052 0.000 0.719 205 E CB -1.102 28.620 29.700 0.036 0.000 1.236 205 E HN 1.192 nan 8.360 nan 0.000 0.386 206 G N -0.189 108.663 108.800 0.085 0.000 2.234 206 G HA2 -0.380 3.569 3.960 -0.020 0.000 0.260 206 G HA3 -0.380 3.569 3.960 -0.020 0.000 0.260 206 G C 0.242 175.229 174.900 0.145 0.000 0.987 206 G CA 0.897 46.049 45.100 0.087 0.000 0.625 206 G HN 0.286 nan 8.290 nan 0.000 0.532 207 K N 0.884 121.348 120.400 0.107 0.000 2.143 207 K HA 0.689 4.997 4.320 -0.020 0.000 0.272 207 K C 0.468 177.035 176.600 -0.054 0.000 1.001 207 K CA -0.005 56.302 56.287 0.033 0.000 0.915 207 K CB 1.704 34.193 32.500 -0.018 0.000 1.047 207 K HN 0.472 nan 8.250 nan 0.000 0.458 208 A N 2.368 125.048 122.820 -0.233 0.000 2.454 208 A HA 0.393 4.701 4.320 -0.020 0.000 0.260 208 A C -0.071 177.334 177.584 -0.299 0.000 1.106 208 A CA -0.400 51.286 52.037 -0.585 0.000 0.780 208 A CB -0.183 18.297 19.000 -0.867 0.000 1.044 208 A HN 0.550 nan 8.150 nan 0.000 0.498 209 V N 0.948 120.798 119.914 -0.108 0.000 3.049 209 V HA 0.716 4.824 4.120 -0.020 0.000 0.309 209 V C -0.778 175.424 176.094 0.179 0.000 1.148 209 V CA -0.824 61.529 62.300 0.088 0.000 0.990 209 V CB 1.345 33.205 31.823 0.062 0.000 1.039 209 V HN 0.962 nan 8.190 nan 0.000 0.430 210 H N 0.480 119.676 119.070 0.211 0.000 2.747 210 H HA 0.678 5.224 4.556 -0.017 0.000 0.371 210 H C -0.522 174.892 175.328 0.142 0.000 1.161 210 H CA -0.947 55.159 56.048 0.096 0.000 1.167 210 H CB 2.293 31.960 29.762 -0.159 0.000 1.732 210 H HN 0.823 nan 8.280 nan 0.000 0.544 211 V N 2.429 122.524 119.914 0.302 0.000 2.788 211 V HA -0.020 4.088 4.120 -0.020 0.000 0.307 211 V C -0.188 176.018 176.094 0.187 0.000 1.069 211 V CA 0.528 62.959 62.300 0.218 0.000 1.173 211 V CB 0.766 32.717 31.823 0.214 0.000 0.925 211 V HN 0.745 nan 8.190 nan 0.000 0.492 212 S N 6.915 122.711 115.700 0.160 0.000 2.616 212 S HA 0.545 5.003 4.470 -0.020 0.000 0.277 212 S C -2.343 172.341 174.600 0.140 0.000 1.234 212 S CA -0.751 57.528 58.200 0.132 0.000 1.028 212 S CB 1.312 64.573 63.200 0.102 0.000 0.988 212 S HN 0.829 nan 8.310 nan 0.000 0.522 213 P HA 0.419 nan 4.420 nan 0.000 0.266 213 P C -0.225 177.126 177.300 0.086 0.000 1.195 213 P CA -0.007 63.137 63.100 0.074 0.000 0.768 213 P CB 0.374 32.099 31.700 0.041 0.000 0.838 214 G N 0.212 109.057 108.800 0.075 0.000 2.698 214 G HA2 0.563 4.511 3.960 -0.020 0.000 0.293 214 G HA3 0.563 4.511 3.960 -0.020 0.000 0.293 214 G C -1.376 173.527 174.900 0.004 0.000 1.437 214 G CA -0.515 44.634 45.100 0.082 0.000 0.852 214 G HN 0.547 nan 8.290 nan 0.000 0.499 215 A N 0.446 123.257 122.820 -0.016 0.000 2.511 215 A HA 0.541 4.849 4.320 -0.020 0.000 0.242 215 A C 1.426 178.956 177.584 -0.090 0.000 1.069 215 A CA 0.466 52.469 52.037 -0.055 0.000 0.763 215 A CB -0.339 18.623 19.000 -0.063 0.000 1.001 215 A HN 1.748 nan 8.150 nan 0.000 0.498 216 L N 0.268 121.403 121.223 -0.147 0.000 4.179 216 L HA -0.326 4.002 4.340 -0.020 0.000 0.418 216 L C 1.245 177.873 176.870 -0.403 0.000 1.168 216 L CA 0.705 55.403 54.840 -0.236 0.000 0.972 216 L CB -1.809 40.175 42.059 -0.124 0.000 2.005 216 L HN 1.018 nan 8.230 nan 0.000 0.935 217 D N 0.333 120.456 120.400 -0.462 0.000 2.117 217 D HA -0.154 4.474 4.640 -0.020 0.000 0.197 217 D C 1.961 177.817 176.300 -0.739 0.000 0.987 217 D CA 1.505 54.941 54.000 -0.941 0.000 0.829 217 D CB -0.121 40.362 40.800 -0.527 0.000 0.961 217 D HN 0.444 nan 8.370 nan 0.000 0.460 218 A N 0.788 123.357 122.820 -0.418 0.000 1.908 218 A HA -0.222 4.086 4.320 -0.020 0.000 0.218 218 A C 2.124 179.520 177.584 -0.313 0.000 1.181 218 A CA 1.983 53.869 52.037 -0.251 0.000 0.627 218 A CB -0.700 18.235 19.000 -0.107 0.000 0.818 218 A HN 0.230 nan 8.150 nan 0.000 0.445 219 E N -0.470 119.347 120.200 -0.638 0.000 2.152 219 E HA 0.130 4.468 4.350 -0.020 0.000 0.192 219 E C 1.917 178.362 176.600 -0.257 0.000 0.983 219 E CA 1.213 57.182 56.400 -0.718 0.000 0.818 219 E CB -0.200 28.981 29.700 -0.866 0.000 0.758 219 E HN 0.601 nan 8.360 nan 0.000 0.467 220 A N -0.504 122.160 122.820 -0.261 0.000 2.108 220 A HA 0.121 4.429 4.320 -0.020 0.000 0.206 220 A C 0.733 178.379 177.584 0.104 0.000 1.212 220 A CA 0.485 52.494 52.037 -0.047 0.000 0.843 220 A CB 0.070 19.091 19.000 0.036 0.000 0.902 220 A HN 0.394 nan 8.150 nan 0.000 0.477 221 Y N -4.363 115.953 120.300 0.027 0.000 3.075 221 Y HA 0.446 4.983 4.550 -0.020 0.000 0.270 221 Y C 0.801 176.719 175.900 0.030 0.000 1.071 221 Y CA -0.500 57.631 58.100 0.052 0.000 1.269 221 Y CB -0.446 38.050 38.460 0.061 0.000 1.291 221 Y HN -0.006 nan 8.280 nan 0.000 0.613 222 G N 0.832 109.589 108.800 -0.072 0.000 3.337 222 G HA2 0.387 4.335 3.960 -0.020 0.000 0.246 222 G HA3 0.387 4.335 3.960 -0.020 0.000 0.246 222 G C -0.267 174.615 174.900 -0.030 0.000 1.131 222 G CA 0.040 45.118 45.100 -0.038 0.000 0.773 222 G HN 0.112 nan 8.290 nan 0.000 0.544 223 V N 0.482 120.377 119.914 -0.032 0.000 2.607 223 V HA 0.417 4.525 4.120 -0.020 0.000 0.289 223 V C -0.191 175.810 176.094 -0.156 0.000 1.053 223 V CA -0.365 61.859 62.300 -0.126 0.000 0.996 223 V CB 1.480 33.152 31.823 -0.252 0.000 0.995 223 V HN 0.148 nan 8.190 nan 0.000 0.476 224 K N 2.231 122.500 120.400 -0.218 0.000 2.316 224 K HA 0.805 5.113 4.320 -0.020 0.000 0.251 224 K C -0.568 175.896 176.600 -0.226 0.000 0.934 224 K CA -0.226 55.926 56.287 -0.226 0.000 0.802 224 K CB 2.042 34.322 32.500 -0.367 0.000 1.171 224 K HN 0.715 nan 8.250 nan 0.000 0.426 225 S N -0.038 115.592 115.700 -0.117 0.000 2.615 225 S HA 0.602 5.060 4.470 -0.020 0.000 0.269 225 S C -1.231 173.410 174.600 0.069 0.000 1.161 225 S CA -0.709 57.415 58.200 -0.126 0.000 0.817 225 S CB 0.941 64.030 63.200 -0.185 0.000 1.131 225 S HN 0.683 nan 8.310 nan 0.000 0.467 226 T N 0.157 114.741 114.554 0.050 0.000 2.912 226 T HA 0.530 4.868 4.350 -0.020 0.000 0.280 226 T C 1.246 176.022 174.700 0.126 0.000 0.989 226 T CA -0.524 61.654 62.100 0.131 0.000 0.995 226 T CB 0.797 69.681 68.868 0.027 0.000 1.077 226 T HN 0.453 nan 8.240 nan 0.000 0.531 227 I N 0.711 121.365 120.570 0.139 0.000 2.394 227 I HA -0.046 4.113 4.170 -0.020 0.000 0.251 227 I C 2.318 178.503 176.117 0.114 0.000 1.136 227 I CA 1.436 62.818 61.300 0.137 0.000 1.425 227 I CB -0.568 37.528 38.000 0.161 0.000 1.079 227 I HN 0.800 nan 8.210 nan 0.000 0.425 228 E N -0.080 120.070 120.200 -0.083 0.000 2.072 228 E HA -0.211 4.127 4.350 -0.020 0.000 0.191 228 E C 1.631 178.276 176.600 0.074 0.000 0.985 228 E CA 1.394 57.739 56.400 -0.092 0.000 0.801 228 E CB -0.193 29.346 29.700 -0.268 0.000 0.750 228 E HN 0.477 nan 8.360 nan 0.000 0.452 229 D N 0.167 120.589 120.400 0.037 0.000 2.178 229 D HA -0.097 4.532 4.640 -0.020 0.000 0.202 229 D C 1.801 178.194 176.300 0.155 0.000 0.974 229 D CA 0.850 54.879 54.000 0.048 0.000 0.841 229 D CB 0.029 40.785 40.800 -0.075 0.000 0.953 229 D HN 0.061 nan 8.370 nan 0.000 0.478 230 M N 0.139 119.848 119.600 0.182 0.000 2.254 230 M HA 0.050 4.518 4.480 -0.020 0.000 0.265 230 M C 2.167 178.640 176.300 0.289 0.000 1.066 230 M CA 0.544 56.017 55.300 0.287 0.000 1.123 230 M CB -0.947 31.806 32.600 0.254 0.000 1.388 230 M HN -0.027 nan 8.290 nan 0.000 0.425 231 A N -0.061 122.907 122.820 0.247 0.000 1.933 231 A HA -0.179 4.129 4.320 -0.020 0.000 0.218 231 A C 2.376 180.036 177.584 0.127 0.000 1.175 231 A CA 1.733 53.884 52.037 0.189 0.000 0.628 231 A CB -0.671 18.485 19.000 0.260 0.000 0.814 231 A HN 0.458 nan 8.150 nan 0.000 0.444 232 R N -1.363 119.232 120.500 0.160 0.000 2.115 232 R HA -0.155 4.173 4.340 -0.020 0.000 0.230 232 R C 2.114 178.520 176.300 0.175 0.000 1.111 232 R CA 1.410 57.585 56.100 0.125 0.000 0.976 232 R CB -0.351 30.025 30.300 0.126 0.000 0.870 232 R HN 0.839 nan 8.270 nan 0.000 0.445 233 W N 0.328 121.646 121.300 0.030 0.000 2.358 233 W HA -0.179 4.470 4.660 -0.019 0.000 0.303 233 W C 1.347 177.806 176.519 -0.100 0.000 1.208 233 W CA 1.027 58.381 57.345 0.015 0.000 1.274 233 W CB 0.018 29.535 29.460 0.095 0.000 1.138 233 W HN -0.040 nan 8.180 nan 0.000 0.515 234 V N 1.347 121.195 119.914 -0.109 0.000 2.307 234 V HA -0.335 3.773 4.120 -0.020 0.000 0.245 234 V C 2.398 178.169 176.094 -0.539 0.000 1.045 234 V CA 2.228 64.263 62.300 -0.442 0.000 1.024 234 V CB -1.001 30.691 31.823 -0.218 0.000 0.651 234 V HN 0.218 nan 8.190 nan 0.000 0.449 235 Q N -0.338 119.294 119.800 -0.280 0.000 2.135 235 Q HA -0.194 4.134 4.340 -0.020 0.000 0.204 235 Q C 2.471 178.289 176.000 -0.302 0.000 0.981 235 Q CA 1.963 57.611 55.803 -0.257 0.000 0.856 235 Q CB -0.256 28.403 28.738 -0.132 0.000 0.902 235 Q HN 0.585 nan 8.270 nan 0.000 0.425 236 S N 0.703 116.235 115.700 -0.280 0.000 2.383 236 S HA -0.069 4.390 4.470 -0.020 0.000 0.227 236 S C 1.485 175.822 174.600 -0.438 0.000 1.026 236 S CA 0.843 58.884 58.200 -0.266 0.000 0.981 236 S CB -0.115 63.001 63.200 -0.139 0.000 0.818 236 S HN 0.383 nan 8.310 nan 0.000 0.472 237 N N 0.923 119.182 118.700 -0.734 0.000 2.416 237 N HA 0.156 4.884 4.740 -0.020 0.000 0.177 237 N C 1.499 176.505 175.510 -0.840 0.000 1.036 237 N CA 0.396 52.919 53.050 -0.878 0.000 0.901 237 N CB -0.041 37.665 38.487 -1.301 0.000 0.976 237 N HN 0.329 nan 8.380 nan 0.000 0.444 238 L N 0.252 120.981 121.223 -0.823 0.000 2.109 238 L HA 0.000 4.328 4.340 -0.020 0.000 0.207 238 L C 1.043 177.736 176.870 -0.295 0.000 1.086 238 L CA 1.000 55.527 54.840 -0.521 0.000 0.760 238 L CB 0.150 41.948 42.059 -0.434 0.000 0.910 238 L HN -0.076 nan 8.230 nan 0.000 0.437 239 K N -0.409 119.827 120.400 -0.273 0.000 2.920 239 K HA 0.192 4.500 4.320 -0.020 0.000 0.175 239 K C -1.940 174.566 176.600 -0.157 0.000 1.099 239 K CA -1.158 55.021 56.287 -0.180 0.000 0.939 239 K CB 1.104 33.514 32.500 -0.151 0.000 1.148 239 K HN -0.189 nan 8.250 nan 0.000 0.613 240 P HA -0.148 nan 4.420 nan 0.000 0.222 240 P C 0.886 178.140 177.300 -0.076 0.000 1.147 240 P CA 0.816 63.846 63.100 -0.117 0.000 0.790 240 P CB 0.288 31.921 31.700 -0.112 0.000 0.780 241 L N -0.370 120.809 121.223 -0.073 0.000 2.551 241 L HA -0.036 4.293 4.340 -0.020 0.000 0.228 241 L C 1.529 178.371 176.870 -0.047 0.000 1.153 241 L CA 0.905 55.714 54.840 -0.053 0.000 0.851 241 L CB -0.705 41.324 42.059 -0.050 0.000 0.959 241 L HN -0.102 nan 8.230 nan 0.000 0.451 242 D N 0.070 120.436 120.400 -0.056 0.000 2.349 242 D HA 0.147 4.775 4.640 -0.020 0.000 0.215 242 D C 0.827 177.106 176.300 -0.036 0.000 1.016 242 D CA 0.414 54.386 54.000 -0.047 0.000 0.870 242 D CB 0.306 41.072 40.800 -0.056 0.000 0.917 242 D HN 0.226 nan 8.370 nan 0.000 0.524 243 I N 1.726 122.276 120.570 -0.034 0.000 2.471 243 I HA 0.002 4.160 4.170 -0.020 0.000 0.286 243 I C 1.395 177.505 176.117 -0.012 0.000 1.079 243 I CA -0.315 60.975 61.300 -0.018 0.000 1.398 243 I CB 0.862 38.855 38.000 -0.012 0.000 1.403 243 I HN -0.202 nan 8.210 nan 0.000 0.530 244 N N 4.064 122.760 118.700 -0.007 0.000 2.216 244 N HA -0.079 4.649 4.740 -0.020 0.000 0.183 244 N C 0.118 175.625 175.510 -0.004 0.000 1.017 244 N CA 0.815 53.861 53.050 -0.007 0.000 0.861 244 N CB 0.017 38.501 38.487 -0.006 0.000 0.986 244 N HN 0.557 nan 8.380 nan 0.000 0.428 245 E N 1.582 121.782 120.200 0.001 0.000 2.220 245 E HA 0.063 4.401 4.350 -0.020 0.000 0.272 245 E C 0.856 177.457 176.600 0.002 0.000 1.099 245 E CA 0.073 56.474 56.400 0.002 0.000 0.907 245 E CB 0.666 30.370 29.700 0.006 0.000 1.022 245 E HN 0.155 nan 8.360 nan 0.000 0.428 246 K N 1.378 121.778 120.400 -0.001 0.000 2.001 246 K HA -0.222 4.086 4.320 -0.020 0.000 0.214 246 K C 1.972 178.575 176.600 0.005 0.000 1.050 246 K CA 2.109 58.396 56.287 -0.000 0.000 0.934 246 K CB -0.393 32.106 32.500 -0.002 0.000 0.718 246 K HN 0.614 nan 8.250 nan 0.000 0.443 247 T N 0.274 114.831 114.554 0.006 0.000 2.881 247 T HA -0.109 4.229 4.350 -0.020 0.000 0.270 247 T C 1.861 176.574 174.700 0.022 0.000 1.068 247 T CA 0.898 63.005 62.100 0.012 0.000 1.131 247 T CB -0.195 68.677 68.868 0.006 0.000 0.871 247 T HN 0.065 nan 8.240 nan 0.000 0.479 248 L N 1.183 122.419 121.223 0.023 0.000 2.072 248 L HA 0.097 4.425 4.340 -0.020 0.000 0.205 248 L C 2.799 179.692 176.870 0.039 0.000 1.079 248 L CA 1.814 56.679 54.840 0.042 0.000 0.752 248 L CB -1.016 41.072 42.059 0.049 0.000 0.906 248 L HN 0.395 nan 8.230 nan 0.000 0.436 249 Q N -0.844 118.967 119.800 0.018 0.000 2.061 249 Q HA -0.299 4.029 4.340 -0.020 0.000 0.204 249 Q C 2.191 178.195 176.000 0.007 0.000 0.984 249 Q CA 2.304 58.107 55.803 0.001 0.000 0.846 249 Q CB -0.153 28.580 28.738 -0.008 0.000 0.902 249 Q HN 0.663 nan 8.270 nan 0.000 0.421 250 Q N -0.648 119.162 119.800 0.017 0.000 2.079 250 Q HA -0.087 4.241 4.340 -0.020 0.000 0.200 250 Q C 2.058 178.087 176.000 0.049 0.000 0.974 250 Q CA 1.266 57.084 55.803 0.025 0.000 0.840 250 Q CB -0.263 28.490 28.738 0.024 0.000 0.898 250 Q HN 0.594 nan 8.270 nan 0.000 0.430 251 G N 0.780 109.617 108.800 0.062 0.000 2.418 251 G HA2 -0.239 3.710 3.960 -0.020 0.000 0.217 251 G HA3 -0.239 3.710 3.960 -0.020 0.000 0.217 251 G C 1.382 176.354 174.900 0.120 0.000 1.158 251 G CA 0.677 45.836 45.100 0.098 0.000 0.771 251 G HN 0.243 nan 8.290 nan 0.000 0.545 252 I N 0.234 120.854 120.570 0.084 0.000 2.226 252 I HA -0.218 3.940 4.170 -0.020 0.000 0.245 252 I C 3.045 179.196 176.117 0.056 0.000 1.100 252 I CA 1.208 62.546 61.300 0.063 0.000 1.374 252 I CB -0.245 37.734 38.000 -0.035 0.000 1.057 252 I HN 0.245 nan 8.210 nan 0.000 0.413 253 Q N 0.405 120.223 119.800 0.030 0.000 2.124 253 Q HA -0.169 4.159 4.340 -0.020 0.000 0.202 253 Q C 2.378 178.415 176.000 0.062 0.000 0.977 253 Q CA 1.301 57.115 55.803 0.019 0.000 0.850 253 Q CB -0.132 28.605 28.738 -0.002 0.000 0.901 253 Q HN 0.530 nan 8.270 nan 0.000 0.429 254 L N 0.112 121.397 121.223 0.103 0.000 2.131 254 L HA -0.145 4.183 4.340 -0.020 0.000 0.210 254 L C 2.399 179.428 176.870 0.265 0.000 1.092 254 L CA 0.823 55.763 54.840 0.167 0.000 0.759 254 L CB -0.498 41.665 42.059 0.173 0.000 0.903 254 L HN 0.202 nan 8.230 nan 0.000 0.435 255 A N -0.902 122.074 122.820 0.260 0.000 2.121 255 A HA -0.170 4.138 4.320 -0.020 0.000 0.218 255 A C 2.061 179.883 177.584 0.395 0.000 1.154 255 A CA 1.102 53.352 52.037 0.356 0.000 0.679 255 A CB -0.230 19.016 19.000 0.411 0.000 0.795 255 A HN 0.486 nan 8.150 nan 0.000 0.458 256 Q N -0.130 119.812 119.800 0.236 0.000 2.319 256 Q HA 0.184 4.512 4.340 -0.020 0.000 0.202 256 Q C -0.094 175.932 176.000 0.043 0.000 0.896 256 Q CA -0.305 55.574 55.803 0.127 0.000 0.942 256 Q CB 0.416 29.149 28.738 -0.008 0.000 1.083 256 Q HN 0.510 nan 8.270 nan 0.000 0.510 257 S N 0.824 116.534 115.700 0.017 0.000 2.593 257 S HA 0.238 4.696 4.470 -0.020 0.000 0.269 257 S C 0.038 174.437 174.600 -0.335 0.000 1.334 257 S CA -0.182 57.871 58.200 -0.244 0.000 1.015 257 S CB 0.599 63.524 63.200 -0.458 0.000 0.912 257 S HN 0.222 nan 8.310 nan 0.000 0.541 258 R N 1.338 121.604 120.500 -0.390 0.000 2.215 258 R HA 0.258 4.586 4.340 -0.020 0.000 0.336 258 R C -0.419 175.682 176.300 -0.331 0.000 0.996 258 R CA -0.155 55.821 56.100 -0.206 0.000 0.847 258 R CB 0.425 30.592 30.300 -0.222 0.000 1.127 258 R HN 0.682 nan 8.270 nan 0.000 0.465 259 Y N 0.646 120.945 120.300 -0.001 0.000 2.479 259 Y HA 0.151 4.689 4.550 -0.020 0.000 0.283 259 Y C 0.117 175.669 175.900 -0.579 0.000 1.109 259 Y CA 0.281 58.208 58.100 -0.288 0.000 1.239 259 Y CB 0.543 38.862 38.460 -0.233 0.000 1.108 259 Y HN 0.461 nan 8.280 nan 0.000 0.548 260 W N -0.324 121.149 121.300 0.290 0.000 3.107 260 W HA 0.561 5.209 4.660 -0.020 0.000 0.331 260 W C -0.943 175.693 176.519 0.196 0.000 1.204 260 W CA -1.028 56.446 57.345 0.214 0.000 1.184 260 W CB 1.124 30.695 29.460 0.185 0.000 1.421 260 W HN -0.460 nan 8.180 nan 0.000 0.544 261 Q N 1.380 121.391 119.800 0.351 0.000 2.337 261 Q HA 0.640 4.968 4.340 -0.020 0.000 0.270 261 Q C -1.268 174.760 176.000 0.046 0.000 1.043 261 Q CA -0.448 55.394 55.803 0.066 0.000 0.794 261 Q CB 2.402 31.118 28.738 -0.036 0.000 1.281 261 Q HN 0.438 nan 8.270 nan 0.000 0.446 262 T N 2.687 117.218 114.554 -0.038 0.000 2.949 262 T HA 0.634 4.972 4.350 -0.020 0.000 0.300 262 T C 0.346 174.998 174.700 -0.080 0.000 0.988 262 T CA 0.752 62.836 62.100 -0.028 0.000 0.993 262 T CB 0.722 69.593 68.868 0.005 0.000 0.984 262 T HN 1.057 nan 8.240 nan 0.000 0.442 263 G N 5.342 114.096 108.800 -0.078 0.000 2.583 263 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.292 263 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.292 263 G C 0.276 175.091 174.900 -0.142 0.000 1.203 263 G CA 0.721 45.769 45.100 -0.086 0.000 0.987 263 G HN 1.024 nan 8.290 nan 0.000 0.554 264 D N 0.010 120.329 120.400 -0.135 0.000 2.388 264 D HA 0.303 4.931 4.640 -0.020 0.000 0.221 264 D C 1.036 177.199 176.300 -0.227 0.000 1.133 264 D CA 0.184 54.081 54.000 -0.171 0.000 0.831 264 D CB 0.065 40.811 40.800 -0.089 0.000 0.962 264 D HN 0.548 nan 8.370 nan 0.000 0.502 265 M N 0.752 120.216 119.600 -0.228 0.000 2.472 265 M HA 0.404 4.872 4.480 -0.020 0.000 0.331 265 M C -1.629 174.502 176.300 -0.282 0.000 1.170 265 M CA -0.586 54.646 55.300 -0.113 0.000 1.009 265 M CB 1.716 34.352 32.600 0.061 0.000 1.672 265 M HN -0.159 nan 8.290 nan 0.000 0.453 266 Y N 1.543 121.953 120.300 0.183 0.000 2.429 266 Y HA 0.383 4.921 4.550 -0.020 0.000 0.342 266 Y C -0.324 175.739 175.900 0.271 0.000 1.004 266 Y CA -0.652 57.568 58.100 0.200 0.000 1.075 266 Y CB 1.672 40.215 38.460 0.138 0.000 1.214 266 Y HN 0.563 nan 8.280 nan 0.000 0.455 267 Q N 1.761 121.849 119.800 0.480 0.000 2.303 267 Q HA 0.582 4.910 4.340 -0.020 0.000 0.257 267 Q C -0.128 176.187 176.000 0.524 0.000 0.941 267 Q CA -0.287 55.805 55.803 0.482 0.000 0.931 267 Q CB 1.302 30.343 28.738 0.505 0.000 1.215 267 Q HN 0.883 nan 8.270 nan 0.000 0.437 268 G N 2.750 111.831 108.800 0.468 0.000 2.736 268 G HA2 0.511 4.460 3.960 -0.020 0.000 0.229 268 G HA3 0.511 4.460 3.960 -0.020 0.000 0.229 268 G C -0.968 174.130 174.900 0.330 0.000 1.380 268 G CA -0.829 44.577 45.100 0.510 0.000 1.040 268 G HN 0.588 nan 8.290 nan 0.000 0.568 269 L N 1.073 122.460 121.223 0.273 0.000 2.272 269 L HA 0.469 4.797 4.340 -0.020 0.000 0.284 269 L C 1.332 178.272 176.870 0.116 0.000 1.045 269 L CA 0.374 55.239 54.840 0.043 0.000 0.842 269 L CB 0.592 42.664 42.059 0.023 0.000 1.224 269 L HN 1.044 nan 8.230 nan 0.000 0.430 270 G N 2.193 111.033 108.800 0.067 0.000 4.039 270 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.220 270 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.220 270 G C 0.009 174.973 174.900 0.106 0.000 1.391 270 G CA -0.163 44.969 45.100 0.054 0.000 0.920 270 G HN 0.514 nan 8.290 nan 0.000 0.599 271 W N 2.286 123.726 121.300 0.234 0.000 2.137 271 W HA 0.574 5.223 4.660 -0.019 0.000 0.344 271 W C 0.833 177.505 176.519 0.256 0.000 1.286 271 W CA -0.149 57.329 57.345 0.221 0.000 1.240 271 W CB 0.395 29.957 29.460 0.169 0.000 1.141 271 W HN 0.336 nan 8.180 nan 0.000 0.579 272 E N 1.382 121.935 120.200 0.588 0.000 2.238 272 E HA 0.557 4.895 4.350 -0.020 0.000 0.267 272 E C -0.857 176.049 176.600 0.510 0.000 0.887 272 E CA -1.109 55.601 56.400 0.516 0.000 0.769 272 E CB 1.773 31.761 29.700 0.480 0.000 1.187 272 E HN 0.161 nan 8.360 nan 0.000 0.416 273 M N 1.904 121.751 119.600 0.413 0.000 2.550 273 M HA 0.493 4.961 4.480 -0.020 0.000 0.292 273 M C -1.533 174.989 176.300 0.370 0.000 1.221 273 M CA -0.413 55.069 55.300 0.304 0.000 0.873 273 M CB 1.731 34.443 32.600 0.187 0.000 1.727 273 M HN 0.311 nan 8.290 nan 0.000 0.459 274 L N 0.199 121.605 121.223 0.306 0.000 2.376 274 L HA 0.566 4.894 4.340 -0.020 0.000 0.258 274 L C -0.797 176.244 176.870 0.286 0.000 1.013 274 L CA -0.677 54.350 54.840 0.311 0.000 0.822 274 L CB 1.863 44.016 42.059 0.156 0.000 1.388 274 L HN 0.544 nan 8.230 nan 0.000 0.413 275 D N 0.701 121.258 120.400 0.262 0.000 2.382 275 D HA 0.013 4.641 4.640 -0.020 0.000 0.245 275 D C -0.968 175.466 176.300 0.223 0.000 1.120 275 D CA 0.145 54.261 54.000 0.194 0.000 0.890 275 D CB 1.183 42.065 40.800 0.137 0.000 1.201 275 D HN 0.349 nan 8.370 nan 0.000 0.433 276 W N 4.504 125.856 121.300 0.086 0.000 2.469 276 W HA 0.284 4.932 4.660 -0.020 0.000 0.320 276 W C -2.308 174.257 176.519 0.077 0.000 1.086 276 W CA -1.863 55.551 57.345 0.115 0.000 1.211 276 W CB 1.269 30.811 29.460 0.137 0.000 1.298 276 W HN 0.227 nan 8.180 nan 0.000 0.525 277 P HA 0.097 nan 4.420 nan 0.000 0.271 277 P C -0.363 176.590 177.300 -0.579 0.000 1.216 277 P CA 0.088 62.416 63.100 -1.287 0.000 0.776 277 P CB 1.546 32.703 31.700 -0.906 0.000 0.881 278 V N 0.006 119.598 119.914 -0.537 0.000 2.973 278 V HA 0.443 4.551 4.120 -0.020 0.000 0.314 278 V C 0.310 176.148 176.094 -0.427 0.000 1.066 278 V CA -1.126 60.992 62.300 -0.303 0.000 1.021 278 V CB 1.218 32.885 31.823 -0.260 0.000 1.076 278 V HN 0.682 nan 8.190 nan 0.000 0.462 279 N N 2.939 121.409 118.700 -0.382 0.000 2.419 279 N HA 0.307 5.035 4.740 -0.020 0.000 0.264 279 N C -1.590 173.568 175.510 -0.586 0.000 1.031 279 N CA -1.721 51.077 53.050 -0.420 0.000 0.951 279 N CB 2.137 40.456 38.487 -0.279 0.000 1.101 279 N HN 0.545 nan 8.380 nan 0.000 0.488 280 P HA -0.139 nan 4.420 nan 0.000 0.215 280 P C 0.325 177.272 177.300 -0.588 0.000 1.153 280 P CA 1.278 63.737 63.100 -1.069 0.000 0.853 280 P CB 0.318 30.966 31.700 -1.752 0.000 0.788 281 D N -0.535 119.607 120.400 -0.430 0.000 2.221 281 D HA -0.109 4.519 4.640 -0.020 0.000 0.204 281 D C 2.239 178.404 176.300 -0.226 0.000 0.982 281 D CA 0.976 54.815 54.000 -0.269 0.000 0.857 281 D CB -0.754 39.926 40.800 -0.201 0.000 0.934 281 D HN 0.129 nan 8.370 nan 0.000 0.475 282 S N -0.014 115.534 115.700 -0.253 0.000 2.343 282 S HA -0.103 4.355 4.470 -0.020 0.000 0.219 282 S C 2.062 176.562 174.600 -0.167 0.000 1.033 282 S CA 1.115 59.200 58.200 -0.193 0.000 1.014 282 S CB -0.166 62.915 63.200 -0.198 0.000 0.915 282 S HN 0.410 nan 8.310 nan 0.000 0.435 283 I N -0.849 119.579 120.570 -0.236 0.000 2.439 283 I HA 0.004 4.163 4.170 -0.020 0.000 0.251 283 I C 1.992 178.064 176.117 -0.075 0.000 1.139 283 I CA 1.042 62.254 61.300 -0.146 0.000 1.438 283 I CB -0.524 37.281 38.000 -0.325 0.000 1.085 283 I HN 0.229 nan 8.210 nan 0.000 0.427 284 I N 2.078 122.556 120.570 -0.153 0.000 2.133 284 I HA -0.228 3.930 4.170 -0.020 0.000 0.238 284 I C 2.350 178.418 176.117 -0.081 0.000 1.074 284 I CA 1.502 62.737 61.300 -0.107 0.000 1.342 284 I CB -0.670 37.248 38.000 -0.137 0.000 1.053 284 I HN 0.285 nan 8.210 nan 0.000 0.404 285 N N 1.191 119.835 118.700 -0.093 0.000 2.188 285 N HA -0.112 4.616 4.740 -0.020 0.000 0.184 285 N C 1.873 177.351 175.510 -0.054 0.000 1.018 285 N CA 1.574 54.582 53.050 -0.071 0.000 0.858 285 N CB -0.698 37.743 38.487 -0.076 0.000 0.989 285 N HN 0.428 nan 8.380 nan 0.000 0.426 286 G N 0.467 109.238 108.800 -0.047 0.000 2.498 286 G HA2 -0.201 3.747 3.960 -0.020 0.000 0.219 286 G HA3 -0.201 3.747 3.960 -0.020 0.000 0.219 286 G C 1.617 176.511 174.900 -0.010 0.000 1.119 286 G CA 1.161 46.248 45.100 -0.022 0.000 0.766 286 G HN 0.503 nan 8.290 nan 0.000 0.552 287 S N -0.333 115.360 115.700 -0.011 0.000 2.496 287 S HA 0.012 4.470 4.470 -0.020 0.000 0.224 287 S C 0.853 175.410 174.600 -0.072 0.000 0.996 287 S CA 0.051 58.230 58.200 -0.034 0.000 0.927 287 S CB -0.005 63.169 63.200 -0.044 0.000 0.774 287 S HN 0.293 nan 8.310 nan 0.000 0.524 288 D N 2.175 122.538 120.400 -0.061 0.000 2.488 288 D HA 0.033 4.661 4.640 -0.020 0.000 0.238 288 D C 0.419 176.680 176.300 -0.064 0.000 1.138 288 D CA 0.113 54.078 54.000 -0.059 0.000 0.873 288 D CB 0.456 41.229 40.800 -0.045 0.000 1.183 288 D HN 0.078 nan 8.370 nan 0.000 0.458 289 N N 2.922 121.584 118.700 -0.064 0.000 2.443 289 N HA -0.180 4.548 4.740 -0.020 0.000 0.184 289 N C 1.545 177.029 175.510 -0.043 0.000 1.037 289 N CA 0.673 53.684 53.050 -0.065 0.000 0.896 289 N CB -0.081 38.378 38.487 -0.047 0.000 0.959 289 N HN 0.639 nan 8.380 nan 0.000 0.442 290 K N 0.063 120.443 120.400 -0.033 0.000 2.211 290 K HA -0.028 4.280 4.320 -0.020 0.000 0.203 290 K C 1.611 178.196 176.600 -0.025 0.000 1.050 290 K CA 1.018 57.292 56.287 -0.021 0.000 0.945 290 K CB 0.033 32.522 32.500 -0.019 0.000 0.732 290 K HN 0.143 nan 8.250 nan 0.000 0.451 291 I N 0.855 121.403 120.570 -0.037 0.000 3.194 291 I HA 0.045 4.203 4.170 -0.020 0.000 0.271 291 I C 2.458 178.544 176.117 -0.050 0.000 1.150 291 I CA 0.480 61.757 61.300 -0.038 0.000 1.440 291 I CB 0.029 38.006 38.000 -0.038 0.000 1.276 291 I HN 0.177 nan 8.210 nan 0.000 0.457 292 A N 0.910 123.683 122.820 -0.079 0.000 1.978 292 A HA -0.115 4.193 4.320 -0.020 0.000 0.220 292 A C 2.058 179.547 177.584 -0.158 0.000 1.170 292 A CA 1.498 53.451 52.037 -0.139 0.000 0.636 292 A CB -0.688 18.184 19.000 -0.212 0.000 0.810 292 A HN 0.440 nan 8.150 nan 0.000 0.448 293 L N -1.156 120.014 121.223 -0.088 0.000 2.640 293 L HA 0.292 4.620 4.340 -0.020 0.000 0.230 293 L C 1.099 177.989 176.870 0.034 0.000 1.123 293 L CA -0.127 54.706 54.840 -0.011 0.000 0.900 293 L CB -0.246 41.820 42.059 0.012 0.000 1.146 293 L HN 0.350 nan 8.230 nan 0.000 0.484 294 A N 0.808 123.634 122.820 0.011 0.000 2.322 294 A HA 0.664 4.972 4.320 -0.020 0.000 0.269 294 A C 0.418 178.013 177.584 0.019 0.000 1.094 294 A CA -0.172 51.878 52.037 0.022 0.000 0.807 294 A CB 0.469 19.468 19.000 -0.002 0.000 1.047 294 A HN 0.201 nan 8.150 nan 0.000 0.487 295 A N 2.338 125.174 122.820 0.026 0.000 2.409 295 A HA 0.587 4.895 4.320 -0.020 0.000 0.267 295 A C 0.246 177.733 177.584 -0.161 0.000 1.127 295 A CA -0.248 51.752 52.037 -0.062 0.000 0.795 295 A CB 0.029 19.018 19.000 -0.019 0.000 1.061 295 A HN 0.686 nan 8.150 nan 0.000 0.502 296 R N 2.360 122.738 120.500 -0.202 0.000 2.621 296 R HA 0.473 4.802 4.340 -0.020 0.000 0.284 296 R C -3.228 172.937 176.300 -0.224 0.000 0.998 296 R CA -2.233 53.760 56.100 -0.177 0.000 0.895 296 R CB 1.584 31.829 30.300 -0.092 0.000 1.195 296 R HN 0.386 nan 8.270 nan 0.000 0.450 297 P HA 0.093 nan 4.420 nan 0.000 0.271 297 P C -0.433 176.812 177.300 -0.092 0.000 1.218 297 P CA -0.356 62.636 63.100 -0.181 0.000 0.780 297 P CB 0.695 32.316 31.700 -0.131 0.000 0.901 298 V N -0.625 119.257 119.914 -0.053 0.000 2.823 298 V HA 0.593 4.701 4.120 -0.020 0.000 0.312 298 V C -0.604 175.613 176.094 0.206 0.000 1.072 298 V CA -1.059 61.285 62.300 0.074 0.000 0.937 298 V CB 2.278 34.131 31.823 0.049 0.000 1.013 298 V HN 0.261 nan 8.190 nan 0.000 0.430 299 K N 2.571 123.129 120.400 0.263 0.000 2.235 299 K HA 0.771 5.079 4.320 -0.020 0.000 0.266 299 K C 0.033 176.846 176.600 0.356 0.000 0.980 299 K CA -0.304 56.135 56.287 0.253 0.000 0.849 299 K CB 2.010 34.595 32.500 0.143 0.000 1.098 299 K HN 1.082 nan 8.250 nan 0.000 0.445 300 A N 3.946 126.945 122.820 0.299 0.000 2.462 300 A HA 0.240 4.548 4.320 -0.020 0.000 0.243 300 A C 0.066 177.598 177.584 -0.088 0.000 1.076 300 A CA -0.190 51.812 52.037 -0.057 0.000 0.773 300 A CB -0.062 18.864 19.000 -0.123 0.000 1.010 300 A HN 0.749 nan 8.150 nan 0.000 0.493 301 I N 2.633 123.073 120.570 -0.217 0.000 2.337 301 I HA 0.193 4.351 4.170 -0.020 0.000 0.285 301 I C -0.274 175.739 176.117 -0.173 0.000 1.041 301 I CA 0.016 61.244 61.300 -0.121 0.000 1.199 301 I CB 1.061 39.007 38.000 -0.090 0.000 1.370 301 I HN 0.523 nan 8.210 nan 0.000 0.470 302 T N 6.557 121.046 114.554 -0.108 0.000 2.874 302 T HA 0.403 4.742 4.350 -0.020 0.000 0.321 302 T C -1.613 173.047 174.700 -0.065 0.000 1.075 302 T CA -0.944 61.101 62.100 -0.092 0.000 0.966 302 T CB 0.796 69.629 68.868 -0.057 0.000 1.001 302 T HN 0.466 nan 8.240 nan 0.000 0.476 303 P HA 0.524 nan 4.420 nan 0.000 0.281 303 P C -3.025 174.189 177.300 -0.143 0.000 1.281 303 P CA -2.066 60.976 63.100 -0.096 0.000 0.811 303 P CB 0.064 31.723 31.700 -0.068 0.000 1.154 304 P HA 0.074 nan 4.420 nan 0.000 0.266 304 P C -0.356 176.781 177.300 -0.272 0.000 1.195 304 P CA 0.441 63.344 63.100 -0.328 0.000 0.768 304 P CB 0.014 31.378 31.700 -0.561 0.000 0.838 305 T N 5.140 119.526 114.554 -0.280 0.000 2.794 305 T HA 0.286 4.624 4.350 -0.020 0.000 0.296 305 T C -2.153 172.407 174.700 -0.233 0.000 0.949 305 T CA -1.162 60.804 62.100 -0.223 0.000 1.101 305 T CB 0.075 68.802 68.868 -0.235 0.000 0.905 305 T HN 0.262 nan 8.240 nan 0.000 0.516 306 P HA 0.221 nan 4.420 nan 0.000 0.270 306 P C -0.523 176.698 177.300 -0.133 0.000 1.223 306 P CA -0.538 62.478 63.100 -0.140 0.000 0.785 306 P CB 0.305 31.948 31.700 -0.096 0.000 0.923 307 A N 2.149 124.906 122.820 -0.105 0.000 2.581 307 A HA 0.030 4.338 4.320 -0.020 0.000 0.257 307 A C 0.173 177.700 177.584 -0.096 0.000 1.022 307 A CA 0.291 52.272 52.037 -0.094 0.000 0.812 307 A CB -0.952 18.007 19.000 -0.069 0.000 0.918 307 A HN 0.365 nan 8.150 nan 0.000 0.516 308 V N 6.215 126.064 119.914 -0.108 0.000 2.408 308 V HA 0.115 4.223 4.120 -0.020 0.000 0.267 308 V C 1.633 177.687 176.094 -0.067 0.000 1.047 308 V CA -0.256 61.988 62.300 -0.092 0.000 0.937 308 V CB 0.781 32.535 31.823 -0.114 0.000 0.999 308 V HN 1.057 nan 8.190 nan 0.000 0.472 309 R N 3.541 124.009 120.500 -0.052 0.000 2.105 309 R HA -0.078 4.250 4.340 -0.020 0.000 0.239 309 R C 1.319 177.604 176.300 -0.024 0.000 1.135 309 R CA 1.429 57.501 56.100 -0.046 0.000 0.967 309 R CB -0.032 30.243 30.300 -0.042 0.000 0.861 309 R HN 0.762 nan 8.270 nan 0.000 0.442 310 A N 1.443 124.276 122.820 0.022 0.000 3.091 310 A HA 0.257 4.566 4.320 -0.020 0.000 0.264 310 A C -0.576 177.106 177.584 0.163 0.000 1.673 310 A CA 0.066 52.173 52.037 0.116 0.000 1.362 310 A CB 0.119 19.204 19.000 0.141 0.000 1.137 310 A HN 0.043 nan 8.150 nan 0.000 0.617 311 S N 0.440 116.199 115.700 0.099 0.000 2.569 311 S HA 0.547 5.005 4.470 -0.020 0.000 0.280 311 S C -1.057 173.596 174.600 0.089 0.000 1.111 311 S CA -0.593 57.677 58.200 0.117 0.000 0.887 311 S CB 1.272 64.459 63.200 -0.023 0.000 1.095 311 S HN 0.684 nan 8.310 nan 0.000 0.476 312 W N 3.752 125.052 121.300 0.001 0.000 2.291 312 W HA 0.583 5.231 4.660 -0.020 0.000 0.312 312 W C -1.881 174.469 176.519 -0.282 0.000 1.061 312 W CA -0.525 56.757 57.345 -0.106 0.000 1.296 312 W CB 0.559 30.078 29.460 0.099 0.000 1.223 312 W HN 0.344 nan 8.180 nan 0.000 0.421 313 V N 7.580 127.018 119.914 -0.794 0.000 2.435 313 V HA 0.450 4.558 4.120 -0.020 0.000 0.290 313 V C -0.026 175.663 176.094 -0.674 0.000 1.030 313 V CA -0.316 61.503 62.300 -0.802 0.000 0.881 313 V CB 1.399 32.212 31.823 -1.684 0.000 0.983 313 V HN 0.687 nan 8.190 nan 0.000 0.445 314 H N 2.414 121.421 119.070 -0.104 0.000 2.948 314 H HA 0.889 5.434 4.556 -0.019 0.000 0.315 314 H C -1.291 174.306 175.328 0.449 0.000 1.360 314 H CA -1.292 54.825 56.048 0.114 0.000 1.125 314 H CB 2.158 32.008 29.762 0.148 0.000 1.844 314 H HN 0.445 nan 8.280 nan 0.000 0.529 315 K N 1.111 121.636 120.400 0.209 0.000 2.570 315 K HA 0.268 4.576 4.320 -0.020 0.000 0.256 315 K C -1.419 175.295 176.600 0.190 0.000 0.939 315 K CA -0.043 56.314 56.287 0.116 0.000 0.833 315 K CB 2.094 34.636 32.500 0.071 0.000 1.318 315 K HN 0.924 nan 8.250 nan 0.000 0.433 316 T N -0.043 114.622 114.554 0.186 0.000 2.934 316 T HA 0.872 5.210 4.350 -0.020 0.000 0.283 316 T C 0.306 175.107 174.700 0.168 0.000 1.005 316 T CA -0.518 61.738 62.100 0.260 0.000 1.041 316 T CB 1.653 70.576 68.868 0.092 0.000 1.042 316 T HN 0.635 nan 8.240 nan 0.000 0.505 317 G N -0.681 108.222 108.800 0.172 0.000 2.706 317 G HA2 0.759 4.707 3.960 -0.020 0.000 0.297 317 G HA3 0.759 4.707 3.960 -0.020 0.000 0.297 317 G C -1.544 173.447 174.900 0.150 0.000 1.403 317 G CA -0.649 44.551 45.100 0.168 0.000 0.954 317 G HN 1.153 nan 8.290 nan 0.000 0.500 318 A N 0.414 123.322 122.820 0.146 0.000 2.589 318 A HA 0.958 5.266 4.320 -0.020 0.000 0.296 318 A C -0.063 177.600 177.584 0.132 0.000 1.062 318 A CA 0.080 52.205 52.037 0.147 0.000 0.686 318 A CB 1.589 20.643 19.000 0.090 0.000 1.282 318 A HN 1.817 nan 8.150 nan 0.000 0.404 319 T N -1.813 112.855 114.554 0.190 0.000 2.773 319 T HA 0.644 4.982 4.350 -0.020 0.000 0.278 319 T C 1.305 176.107 174.700 0.170 0.000 1.011 319 T CA 0.124 62.311 62.100 0.145 0.000 1.014 319 T CB 1.059 70.058 68.868 0.218 0.000 1.293 319 T HN 1.542 nan 8.240 nan 0.000 0.554 320 G N -0.450 108.434 108.800 0.140 0.000 2.450 320 G HA2 0.165 4.114 3.960 -0.020 0.000 0.220 320 G HA3 0.165 4.114 3.960 -0.020 0.000 0.220 320 G C 1.146 176.140 174.900 0.156 0.000 1.130 320 G CA 0.569 45.742 45.100 0.123 0.000 0.760 320 G HN 1.140 nan 8.290 nan 0.000 0.557 321 G N -1.344 107.600 108.800 0.239 0.000 3.324 321 G HA2 0.479 4.427 3.960 -0.020 0.000 0.251 321 G HA3 0.479 4.427 3.960 -0.020 0.000 0.251 321 G C -0.406 174.510 174.900 0.026 0.000 1.072 321 G CA -0.441 44.729 45.100 0.117 0.000 0.787 321 G HN 0.190 nan 8.290 nan 0.000 0.537 322 F N -0.593 119.486 119.950 0.215 0.000 2.599 322 F HA 0.695 5.209 4.527 -0.021 0.000 0.311 322 F C 0.276 176.210 175.800 0.225 0.000 1.076 322 F CA -1.071 57.094 58.000 0.276 0.000 0.937 322 F CB 2.453 41.639 39.000 0.309 0.000 1.282 322 F HN 0.009 nan 8.300 nan 0.000 0.460 323 G N 0.753 109.825 108.800 0.454 0.000 2.723 323 G HA2 0.570 4.518 3.960 -0.020 0.000 0.295 323 G HA3 0.570 4.518 3.960 -0.020 0.000 0.295 323 G C -1.542 173.522 174.900 0.274 0.000 1.464 323 G CA -0.721 44.526 45.100 0.245 0.000 1.012 323 G HN 0.726 nan 8.290 nan 0.000 0.522 324 S N 0.803 116.638 115.700 0.225 0.000 2.634 324 S HA 0.852 5.311 4.470 -0.020 0.000 0.296 324 S C -1.457 173.327 174.600 0.307 0.000 1.104 324 S CA -1.012 57.339 58.200 0.251 0.000 0.920 324 S CB 2.454 65.795 63.200 0.236 0.000 1.111 324 S HN 1.010 nan 8.310 nan 0.000 0.493 325 Y N 0.106 120.503 120.300 0.161 0.000 2.482 325 Y HA 0.623 5.161 4.550 -0.020 0.000 0.334 325 Y C -1.942 174.099 175.900 0.234 0.000 1.091 325 Y CA -0.975 57.234 58.100 0.181 0.000 1.027 325 Y CB 1.531 40.099 38.460 0.179 0.000 1.306 325 Y HN 0.763 nan 8.280 nan 0.000 0.446 326 V N 4.586 124.326 119.914 -0.290 0.000 2.656 326 V HA 0.986 5.094 4.120 -0.020 0.000 0.307 326 V C -0.797 175.048 176.094 -0.416 0.000 1.051 326 V CA -0.276 61.939 62.300 -0.142 0.000 0.893 326 V CB 1.515 33.513 31.823 0.291 0.000 0.999 326 V HN 1.003 nan 8.190 nan 0.000 0.426 327 A N 4.499 127.109 122.820 -0.350 0.000 2.549 327 A HA 1.027 5.335 4.320 -0.020 0.000 0.297 327 A C -1.317 175.983 177.584 -0.474 0.000 1.061 327 A CA -0.509 51.180 52.037 -0.580 0.000 0.690 327 A CB 1.813 20.334 19.000 -0.799 0.000 1.287 327 A HN 1.388 nan 8.150 nan 0.000 0.402 328 F N -0.867 118.619 119.950 -0.773 0.000 2.668 328 F HA 0.835 5.350 4.527 -0.020 0.000 0.309 328 F C -1.389 174.030 175.800 -0.636 0.000 1.117 328 F CA -1.205 56.416 58.000 -0.633 0.000 0.951 328 F CB 1.329 40.024 39.000 -0.509 0.000 1.323 328 F HN 0.299 nan 8.300 nan 0.000 0.451 329 I N 2.576 122.938 120.570 -0.347 0.000 2.466 329 I HA 0.325 4.484 4.170 -0.020 0.000 0.279 329 I C -2.088 173.904 176.117 -0.209 0.000 1.033 329 I CA -1.879 59.182 61.300 -0.397 0.000 1.123 329 I CB 1.905 39.514 38.000 -0.652 0.000 1.237 329 I HN 0.391 nan 8.210 nan 0.000 0.460 330 P HA -0.238 nan 4.420 nan 0.000 0.216 330 P C 1.419 178.650 177.300 -0.115 0.000 1.157 330 P CA 1.303 64.358 63.100 -0.077 0.000 0.880 330 P CB 0.297 31.966 31.700 -0.052 0.000 0.791 331 E N -0.316 119.817 120.200 -0.112 0.000 2.209 331 E HA -0.219 4.119 4.350 -0.020 0.000 0.196 331 E C 1.004 177.535 176.600 -0.116 0.000 0.993 331 E CA 1.056 57.404 56.400 -0.087 0.000 0.819 331 E CB -0.047 29.631 29.700 -0.037 0.000 0.745 331 E HN 0.102 nan 8.360 nan 0.000 0.477 332 K N 0.253 120.545 120.400 -0.181 0.000 2.358 332 K HA 0.044 4.352 4.320 -0.020 0.000 0.197 332 K C -0.025 176.451 176.600 -0.207 0.000 1.025 332 K CA 0.033 56.203 56.287 -0.195 0.000 1.104 332 K CB 0.762 33.106 32.500 -0.259 0.000 0.855 332 K HN 0.003 nan 8.250 nan 0.000 0.531 333 E N 0.644 120.733 120.200 -0.184 0.000 2.360 333 E HA -0.224 4.114 4.350 -0.020 0.000 0.238 333 E C -0.673 175.813 176.600 -0.190 0.000 1.186 333 E CA 0.477 56.769 56.400 -0.181 0.000 0.719 333 E CB -1.615 27.981 29.700 -0.173 0.000 1.236 333 E HN 0.165 nan 8.360 nan 0.000 0.386 334 L N -0.918 120.191 121.223 -0.190 0.000 2.381 334 L HA 0.815 5.143 4.340 -0.020 0.000 0.268 334 L C 0.328 177.112 176.870 -0.143 0.000 0.997 334 L CA 0.343 55.087 54.840 -0.159 0.000 0.818 334 L CB 2.106 44.048 42.059 -0.196 0.000 1.310 334 L HN 0.108 nan 8.230 nan 0.000 0.416 335 G N 3.892 112.642 108.800 -0.085 0.000 2.608 335 G HA2 0.607 4.555 3.960 -0.020 0.000 0.291 335 G HA3 0.607 4.555 3.960 -0.020 0.000 0.291 335 G C -2.221 172.664 174.900 -0.025 0.000 1.425 335 G CA -0.427 44.623 45.100 -0.083 0.000 0.787 335 G HN 0.798 nan 8.290 nan 0.000 0.484 336 I N -0.383 120.176 120.570 -0.020 0.000 2.841 336 I HA 0.653 4.811 4.170 -0.020 0.000 0.298 336 I C -1.387 174.779 176.117 0.082 0.000 1.304 336 I CA -0.979 60.355 61.300 0.058 0.000 1.019 336 I CB 2.311 40.365 38.000 0.090 0.000 1.282 336 I HN 0.401 nan 8.210 nan 0.000 0.432 337 V N 7.187 127.189 119.914 0.146 0.000 2.588 337 V HA 0.541 4.649 4.120 -0.020 0.000 0.304 337 V C -0.505 175.712 176.094 0.205 0.000 1.042 337 V CA -0.440 61.964 62.300 0.174 0.000 0.877 337 V CB 1.845 33.786 31.823 0.197 0.000 0.996 337 V HN 0.639 nan 8.190 nan 0.000 0.425 338 M N 6.131 125.865 119.600 0.222 0.000 2.142 338 M HA 0.599 5.068 4.480 -0.020 0.000 0.299 338 M C -1.361 175.037 176.300 0.164 0.000 0.960 338 M CA -0.141 55.294 55.300 0.225 0.000 0.920 338 M CB 1.901 34.688 32.600 0.311 0.000 1.541 338 M HN 0.383 nan 8.290 nan 0.000 0.429 339 L N 2.832 124.049 121.223 -0.009 0.000 2.341 339 L HA 0.995 5.323 4.340 -0.020 0.000 0.278 339 L C -0.401 176.315 176.870 -0.256 0.000 1.005 339 L CA -0.695 53.998 54.840 -0.246 0.000 0.818 339 L CB 1.862 43.430 42.059 -0.819 0.000 1.259 339 L HN 0.801 nan 8.230 nan 0.000 0.418 340 A N 1.901 124.823 122.820 0.171 0.000 2.498 340 A HA 0.613 4.922 4.320 -0.020 0.000 0.298 340 A C -0.614 177.349 177.584 0.632 0.000 1.075 340 A CA -0.752 51.529 52.037 0.408 0.000 0.714 340 A CB 1.369 20.622 19.000 0.422 0.000 1.299 340 A HN 0.749 nan 8.150 nan 0.000 0.407 341 N N 1.023 120.024 118.700 0.501 0.000 2.714 341 N HA 0.230 4.958 4.740 -0.020 0.000 0.298 341 N C -0.577 174.941 175.510 0.012 0.000 1.298 341 N CA -0.189 52.857 53.050 -0.007 0.000 1.007 341 N CB 0.282 38.691 38.487 -0.131 0.000 1.318 341 N HN 0.612 nan 8.380 nan 0.000 0.516 342 K N 0.158 120.667 120.400 0.183 0.000 2.543 342 K HA 0.225 4.533 4.320 -0.020 0.000 0.255 342 K C -1.636 175.158 176.600 0.324 0.000 0.934 342 K CA -0.657 55.759 56.287 0.215 0.000 0.810 342 K CB 1.168 33.794 32.500 0.209 0.000 1.315 342 K HN -0.018 nan 8.250 nan 0.000 0.433 343 N N 4.010 122.853 118.700 0.239 0.000 2.663 343 N HA 0.103 4.831 4.740 -0.020 0.000 0.250 343 N C -1.315 174.299 175.510 0.173 0.000 1.129 343 N CA -0.176 52.985 53.050 0.185 0.000 0.995 343 N CB -0.153 38.416 38.487 0.137 0.000 1.324 343 N HN 0.450 nan 8.380 nan 0.000 0.512 344 Y N 1.256 121.605 120.300 0.083 0.000 2.432 344 Y HA 0.732 5.269 4.550 -0.021 0.000 0.322 344 Y C -2.409 173.514 175.900 0.039 0.000 1.246 344 Y CA -3.467 54.664 58.100 0.053 0.000 1.268 344 Y CB -0.705 37.781 38.460 0.044 0.000 1.276 344 Y HN 0.258 nan 8.280 nan 0.000 0.499 345 P HA -0.026 nan 4.420 nan 0.000 0.260 345 P C 0.167 177.364 177.300 -0.173 0.000 1.172 345 P CA 0.400 63.468 63.100 -0.054 0.000 0.760 345 P CB 0.630 32.348 31.700 0.030 0.000 0.773 346 N N 4.766 123.360 118.700 -0.178 0.000 2.094 346 N HA -0.149 4.580 4.740 -0.020 0.000 0.191 346 N C -0.866 174.540 175.510 -0.173 0.000 1.023 346 N CA 1.852 54.775 53.050 -0.210 0.000 0.857 346 N CB -1.758 36.635 38.487 -0.156 0.000 1.013 346 N HN 0.452 nan 8.380 nan 0.000 0.426 347 P HA -0.068 nan 4.420 nan 0.000 0.216 347 P C 1.119 178.403 177.300 -0.027 0.000 1.150 347 P CA 1.569 64.631 63.100 -0.064 0.000 0.837 347 P CB -0.059 31.617 31.700 -0.039 0.000 0.786 348 A N -0.155 122.678 122.820 0.023 0.000 1.933 348 A HA -0.213 4.095 4.320 -0.020 0.000 0.218 348 A C 2.185 179.853 177.584 0.140 0.000 1.175 348 A CA 1.396 53.500 52.037 0.112 0.000 0.628 348 A CB -0.923 18.215 19.000 0.230 0.000 0.814 348 A HN 0.103 nan 8.150 nan 0.000 0.444 349 R N -0.623 119.907 120.500 0.048 0.000 2.062 349 R HA -0.076 4.252 4.340 -0.020 0.000 0.231 349 R C 2.013 178.255 176.300 -0.097 0.000 1.136 349 R CA 1.559 57.659 56.100 -0.000 0.000 0.948 349 R CB -0.732 29.409 30.300 -0.265 0.000 0.845 349 R HN 0.374 nan 8.270 nan 0.000 0.430 350 V N 1.678 121.437 119.914 -0.258 0.000 2.427 350 V HA -0.224 3.884 4.120 -0.020 0.000 0.248 350 V C 2.053 178.238 176.094 0.151 0.000 1.051 350 V CA 1.886 64.114 62.300 -0.121 0.000 1.048 350 V CB -0.538 31.217 31.823 -0.113 0.000 0.666 350 V HN 0.293 nan 8.190 nan 0.000 0.456 351 D N 0.560 121.020 120.400 0.099 0.000 2.104 351 D HA -0.169 4.459 4.640 -0.020 0.000 0.194 351 D C 2.198 178.645 176.300 0.246 0.000 0.994 351 D CA 1.826 55.924 54.000 0.164 0.000 0.830 351 D CB -0.069 40.787 40.800 0.094 0.000 0.959 351 D HN 0.371 nan 8.370 nan 0.000 0.452 352 A N 0.797 123.730 122.820 0.189 0.000 1.877 352 A HA -0.034 4.274 4.320 -0.020 0.000 0.216 352 A C 2.423 180.148 177.584 0.236 0.000 1.186 352 A CA 2.627 54.767 52.037 0.172 0.000 0.620 352 A CB -0.976 18.100 19.000 0.127 0.000 0.822 352 A HN 0.313 nan 8.150 nan 0.000 0.443 353 A N -0.965 122.066 122.820 0.352 0.000 1.902 353 A HA -0.200 4.108 4.320 -0.020 0.000 0.217 353 A C 2.126 180.021 177.584 0.518 0.000 1.181 353 A CA 1.513 53.835 52.037 0.476 0.000 0.623 353 A CB -0.985 18.486 19.000 0.785 0.000 0.818 353 A HN 0.920 nan 8.150 nan 0.000 0.443 354 W N 0.600 122.138 121.300 0.397 0.000 2.355 354 W HA -0.196 4.452 4.660 -0.020 0.000 0.309 354 W C 1.791 178.448 176.519 0.229 0.000 1.206 354 W CA 2.044 59.573 57.345 0.307 0.000 1.284 354 W CB -0.397 29.102 29.460 0.064 0.000 1.145 354 W HN 0.379 nan 8.180 nan 0.000 0.502 355 Q N 0.819 120.636 119.800 0.027 0.000 2.096 355 Q HA -0.198 4.130 4.340 -0.020 0.000 0.204 355 Q C 2.315 178.233 176.000 -0.137 0.000 0.982 355 Q CA 2.135 57.876 55.803 -0.104 0.000 0.850 355 Q CB -0.857 27.928 28.738 0.079 0.000 0.901 355 Q HN 0.507 nan 8.270 nan 0.000 0.422 356 I N 0.239 120.792 120.570 -0.027 0.000 2.163 356 I HA -0.257 3.901 4.170 -0.020 0.000 0.240 356 I C 2.277 178.365 176.117 -0.048 0.000 1.081 356 I CA 0.862 62.144 61.300 -0.030 0.000 1.353 356 I CB -0.279 37.728 38.000 0.012 0.000 1.054 356 I HN 0.115 nan 8.210 nan 0.000 0.407 357 L N 0.281 121.498 121.223 -0.010 0.000 2.093 357 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 357 L C 2.361 179.159 176.870 -0.120 0.000 1.085 357 L CA 1.357 56.184 54.840 -0.022 0.000 0.755 357 L CB -0.868 41.233 42.059 0.070 0.000 0.904 357 L HN 0.443 nan 8.230 nan 0.000 0.435 358 N N 0.580 119.064 118.700 -0.360 0.000 2.188 358 N HA -0.165 4.563 4.740 -0.020 0.000 0.184 358 N C 1.836 177.234 175.510 -0.187 0.000 1.018 358 N CA 1.184 53.966 53.050 -0.447 0.000 0.858 358 N CB 0.186 37.962 38.487 -1.184 0.000 0.989 358 N HN 0.296 nan 8.380 nan 0.000 0.426 359 A N 0.955 123.678 122.820 -0.163 0.000 2.015 359 A HA 0.012 4.320 4.320 -0.020 0.000 0.219 359 A C 1.935 179.510 177.584 -0.015 0.000 1.163 359 A CA 0.607 52.602 52.037 -0.070 0.000 0.646 359 A CB -0.283 18.677 19.000 -0.065 0.000 0.806 359 A HN 0.324 nan 8.150 nan 0.000 0.448 360 L N -1.412 119.814 121.223 0.006 0.000 2.612 360 L HA 0.432 4.760 4.340 -0.020 0.000 0.230 360 L C 0.762 177.707 176.870 0.125 0.000 1.140 360 L CA 0.419 55.324 54.840 0.107 0.000 0.896 360 L CB -0.710 41.454 42.059 0.175 0.000 1.065 360 L HN 0.576 nan 8.230 nan 0.000 0.447 361 A N 0.000 122.859 122.820 0.065 0.000 2.254 361 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 361 A CA 0.000 52.086 52.037 0.081 0.000 0.836 361 A CB 0.000 19.029 19.000 0.049 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486