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 3fd2_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTLQPTEAAY IAGFLDGDGS IYAKLIPRPD YKDIKYQVSL AISFIQRKDK DATA SEQUENCE FPYLQDIYDQ LGKRGNLRKD RGDGIADYTI IGSTHLSIIL PDLVPYLRIK DATA SEQUENCE KKQANRILHI INLYPQAQKN PSKFLDLVKI VDDVQNLNKR ADELKSTNYD DATA SEQUENCE RLLEEFLKAG KIESSPTGSG SGSKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKNTLQPTE AAYIAGFLDG DGSIYAKLIP RPDYKDIKYQ VSLAISFIQR DATA SEQUENCE KDKFPYLQDI YDQLGKRGNL RKDRGDGIAD YTIIGSTHLS IILPDLVPYL DATA SEQUENCE RIKKKQANRI LHIINLYPQA QKNPSKFLDL VKIVDDVQNL NKRADELKST DATA SEQUENCE NYDRLLEEFL KAGKIE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.527 175.510 0.028 0.000 1.280 5 N CA 0.000 53.065 53.050 0.025 0.000 0.885 5 N CB 0.000 38.505 38.487 0.031 0.000 1.341 6 T N 2.126 116.694 114.554 0.024 0.000 3.057 6 T HA 0.110 4.456 4.350 -0.008 0.000 0.232 6 T C -0.099 174.618 174.700 0.028 0.000 1.018 6 T CA -0.048 62.068 62.100 0.027 0.000 1.506 6 T CB -1.273 67.608 68.868 0.022 0.000 1.063 6 T HN 0.215 nan 8.240 nan 0.000 0.613 7 L N 4.815 126.063 121.223 0.042 0.000 2.275 7 L HA 0.525 4.861 4.340 -0.008 0.000 0.288 7 L C 0.119 177.024 176.870 0.058 0.000 1.046 7 L CA -0.415 54.453 54.840 0.046 0.000 0.805 7 L CB 1.357 43.452 42.059 0.061 0.000 1.193 7 L HN 0.452 nan 8.230 nan 0.000 0.426 8 Q N 6.205 126.029 119.800 0.040 0.000 2.315 8 Q HA 0.109 4.445 4.340 -0.008 0.000 0.289 8 Q C -1.657 174.364 176.000 0.034 0.000 1.044 8 Q CA -0.780 55.044 55.803 0.035 0.000 0.920 8 Q CB 0.443 29.192 28.738 0.019 0.000 1.214 8 Q HN 0.470 nan 8.270 nan 0.000 0.392 9 P HA -0.233 nan 4.420 nan 0.000 0.216 9 P C 0.802 177.954 177.300 -0.246 0.000 1.157 9 P CA 2.011 65.107 63.100 -0.008 0.000 0.880 9 P CB 0.093 31.811 31.700 0.029 0.000 0.791 10 T N -3.925 110.516 114.554 -0.188 0.000 3.023 10 T HA 0.010 4.355 4.350 -0.008 0.000 0.266 10 T C 1.611 176.229 174.700 -0.136 0.000 1.093 10 T CA 0.723 62.656 62.100 -0.277 0.000 1.129 10 T CB -0.595 68.090 68.868 -0.306 0.000 0.899 10 T HN 0.210 nan 8.240 nan 0.000 0.491 11 E N 1.369 121.541 120.200 -0.046 0.000 2.076 11 E HA 0.157 4.503 4.350 -0.008 0.000 0.190 11 E C 2.601 179.250 176.600 0.081 0.000 0.979 11 E CA 0.773 57.186 56.400 0.021 0.000 0.807 11 E CB -0.237 29.470 29.700 0.012 0.000 0.761 11 E HN 0.623 nan 8.360 nan 0.000 0.454 12 A N 1.575 124.430 122.820 0.059 0.000 1.898 12 A HA -0.095 4.220 4.320 -0.008 0.000 0.216 12 A C 2.375 180.036 177.584 0.129 0.000 1.181 12 A CA 1.646 53.779 52.037 0.159 0.000 0.620 12 A CB -0.602 18.572 19.000 0.290 0.000 0.819 12 A HN 0.281 nan 8.150 nan 0.000 0.442 13 A N -1.333 121.346 122.820 -0.234 0.000 1.877 13 A HA -0.100 4.216 4.320 -0.008 0.000 0.216 13 A C 2.146 179.757 177.584 0.046 0.000 1.186 13 A CA 1.668 53.535 52.037 -0.283 0.000 0.620 13 A CB -0.932 17.659 19.000 -0.682 0.000 0.822 13 A HN 0.747 nan 8.150 nan 0.000 0.443 14 Y N 0.564 120.822 120.300 -0.069 0.000 2.081 14 Y HA -0.255 4.291 4.550 -0.006 0.000 0.280 14 Y C 2.026 177.989 175.900 0.105 0.000 1.163 14 Y CA 2.065 60.168 58.100 0.005 0.000 1.135 14 Y CB -0.370 38.085 38.460 -0.008 0.000 0.970 14 Y HN 0.266 nan 8.280 nan 0.000 0.498 15 I N 0.245 120.998 120.570 0.305 0.000 2.208 15 I HA -0.370 3.795 4.170 -0.008 0.000 0.245 15 I C 2.694 179.004 176.117 0.322 0.000 1.097 15 I CA 1.321 62.824 61.300 0.339 0.000 1.363 15 I CB -0.764 37.434 38.000 0.330 0.000 1.051 15 I HN 0.401 nan 8.210 nan 0.000 0.413 16 A N 0.814 123.792 122.820 0.263 0.000 1.902 16 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 16 A C 2.448 180.108 177.584 0.125 0.000 1.181 16 A CA 1.947 54.142 52.037 0.263 0.000 0.623 16 A CB -1.481 17.741 19.000 0.370 0.000 0.818 16 A HN 0.465 nan 8.150 nan 0.000 0.443 17 G N -1.275 107.439 108.800 -0.143 0.000 2.446 17 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.217 17 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.217 17 G C 1.470 176.245 174.900 -0.209 0.000 1.168 17 G CA 1.225 45.887 45.100 -0.729 0.000 0.771 17 G HN 0.462 nan 8.290 nan 0.000 0.551 18 F N 0.851 120.616 119.950 -0.309 0.000 2.146 18 F HA 0.053 4.577 4.527 -0.004 0.000 0.298 18 F C 2.318 178.175 175.800 0.094 0.000 1.096 18 F CA 1.146 59.059 58.000 -0.145 0.000 1.275 18 F CB -0.339 38.542 39.000 -0.197 0.000 1.008 18 F HN 0.112 nan 8.300 nan 0.000 0.480 19 L N 0.496 121.818 121.223 0.165 0.000 2.017 19 L HA -0.208 4.128 4.340 -0.008 0.000 0.208 19 L C 1.929 178.730 176.870 -0.115 0.000 1.073 19 L CA 2.120 56.925 54.840 -0.058 0.000 0.745 19 L CB -1.068 40.985 42.059 -0.010 0.000 0.894 19 L HN -0.022 nan 8.230 nan 0.000 0.432 20 D N -0.417 119.978 120.400 -0.010 0.000 2.182 20 D HA -0.129 4.506 4.640 -0.008 0.000 0.201 20 D C 1.941 178.318 176.300 0.129 0.000 0.986 20 D CA 1.287 55.301 54.000 0.024 0.000 0.847 20 D CB -0.365 40.454 40.800 0.032 0.000 0.942 20 D HN 0.554 nan 8.370 nan 0.000 0.467 21 G N -0.135 108.739 108.800 0.124 0.000 2.572 21 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.214 21 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.214 21 G C 1.068 175.848 174.900 -0.200 0.000 1.246 21 G CA 0.333 45.419 45.100 -0.022 0.000 0.835 21 G HN 0.072 nan 8.290 nan 0.000 0.551 22 D N 0.273 120.413 120.400 -0.434 0.000 2.363 22 D HA 0.259 4.894 4.640 -0.008 0.000 0.214 22 D C 1.158 177.255 176.300 -0.339 0.000 1.093 22 D CA 0.080 53.825 54.000 -0.425 0.000 0.837 22 D CB 0.699 41.121 40.800 -0.630 0.000 0.948 22 D HN 0.268 nan 8.370 nan 0.000 0.507 23 G N -0.651 107.944 108.800 -0.343 0.000 2.613 23 G HA2 0.508 4.463 3.960 -0.008 0.000 0.303 23 G HA3 0.508 4.463 3.960 -0.008 0.000 0.303 23 G C -0.840 173.918 174.900 -0.237 0.000 1.312 23 G CA -0.411 44.463 45.100 -0.376 0.000 1.036 23 G HN 0.016 nan 8.290 nan 0.000 0.513 24 S N -1.139 114.425 115.700 -0.226 0.000 2.603 24 S HA 0.521 4.987 4.470 -0.008 0.000 0.274 24 S C -1.062 173.536 174.600 -0.004 0.000 1.168 24 S CA -0.683 57.480 58.200 -0.063 0.000 0.963 24 S CB 0.724 63.928 63.200 0.007 0.000 1.078 24 S HN 0.465 nan 8.310 nan 0.000 0.477 25 I N 6.082 126.655 120.570 0.006 0.000 2.339 25 I HA 0.555 4.720 4.170 -0.008 0.000 0.290 25 I C -0.815 175.351 176.117 0.082 0.000 0.994 25 I CA -0.803 60.481 61.300 -0.028 0.000 1.191 25 I CB 1.055 39.017 38.000 -0.064 0.000 1.343 25 I HN 0.760 nan 8.210 nan 0.000 0.458 26 Y N 4.420 124.676 120.300 -0.073 0.000 2.609 26 Y HA 0.877 5.426 4.550 -0.001 0.000 0.336 26 Y C -1.264 174.605 175.900 -0.053 0.000 1.129 26 Y CA -1.252 56.813 58.100 -0.058 0.000 1.040 26 Y CB 1.233 39.661 38.460 -0.054 0.000 1.310 26 Y HN 0.541 nan 8.280 nan 0.000 0.460 27 A N 2.629 125.491 122.820 0.070 0.000 2.401 27 A HA 0.932 5.247 4.320 -0.008 0.000 0.310 27 A C -1.238 176.399 177.584 0.089 0.000 1.075 27 A CA -0.853 51.180 52.037 -0.006 0.000 0.746 27 A CB 1.665 20.635 19.000 -0.049 0.000 1.277 27 A HN 0.959 nan 8.150 nan 0.000 0.425 28 K N 0.582 121.017 120.400 0.057 0.000 2.555 28 K HA 0.744 5.059 4.320 -0.008 0.000 0.279 28 K C -1.485 175.147 176.600 0.053 0.000 0.986 28 K CA -0.861 55.472 56.287 0.076 0.000 0.880 28 K CB 1.387 33.969 32.500 0.136 0.000 1.474 28 K HN 0.791 nan 8.250 nan 0.000 0.433 29 L N -0.412 120.851 121.223 0.066 0.000 2.346 29 L HA 0.682 5.018 4.340 -0.008 0.000 0.276 29 L C -0.825 176.157 176.870 0.185 0.000 1.006 29 L CA -1.099 53.817 54.840 0.126 0.000 0.817 29 L CB 1.164 43.282 42.059 0.098 0.000 1.272 29 L HN 0.552 nan 8.230 nan 0.000 0.421 30 I N 2.675 123.373 120.570 0.214 0.000 2.377 30 I HA 0.445 4.611 4.170 -0.008 0.000 0.293 30 I C -2.165 174.031 176.117 0.132 0.000 0.987 30 I CA -2.207 59.182 61.300 0.148 0.000 1.185 30 I CB 1.769 39.807 38.000 0.062 0.000 1.341 30 I HN 0.378 nan 8.210 nan 0.000 0.455 31 P HA 0.084 nan 4.420 nan 0.000 0.265 31 P C -0.872 176.234 177.300 -0.325 0.000 1.193 31 P CA -0.151 62.788 63.100 -0.268 0.000 0.765 31 P CB 0.433 32.064 31.700 -0.116 0.000 0.823 32 R N 4.286 124.483 120.500 -0.505 0.000 2.513 32 R HA 0.236 4.572 4.340 -0.008 0.000 0.283 32 R C -2.382 173.761 176.300 -0.262 0.000 1.535 32 R CA -1.758 54.079 56.100 -0.437 0.000 1.315 32 R CB 1.035 30.749 30.300 -0.977 0.000 1.163 32 R HN 0.298 nan 8.270 nan 0.000 0.573 33 P HA -0.024 nan 4.420 nan 0.000 0.259 33 P C 0.227 177.517 177.300 -0.017 0.000 1.307 33 P CA 0.836 63.885 63.100 -0.086 0.000 0.768 33 P CB 0.223 31.884 31.700 -0.064 0.000 1.199 34 D N -4.467 115.957 120.400 0.040 0.000 2.516 34 D HA -0.015 4.620 4.640 -0.008 0.000 0.241 34 D C 0.098 176.511 176.300 0.188 0.000 1.246 34 D CA -0.227 53.832 54.000 0.098 0.000 0.808 34 D CB -0.436 40.422 40.800 0.095 0.000 1.147 34 D HN -0.021 nan 8.370 nan 0.000 0.527 35 Y N 2.248 122.521 120.300 -0.046 0.000 2.379 35 Y HA 0.143 4.689 4.550 -0.006 0.000 0.337 35 Y C 1.947 177.824 175.900 -0.039 0.000 1.238 35 Y CA -0.697 57.381 58.100 -0.038 0.000 1.405 35 Y CB 1.052 39.485 38.460 -0.045 0.000 1.310 35 Y HN -0.252 nan 8.280 nan 0.000 0.569 36 K N 0.738 121.152 120.400 0.023 0.000 1.977 36 K HA -0.231 4.084 4.320 -0.008 0.000 0.218 36 K C 0.746 177.355 176.600 0.014 0.000 1.051 36 K CA 2.683 58.962 56.287 -0.013 0.000 0.953 36 K CB -0.077 32.383 32.500 -0.068 0.000 0.727 36 K HN 0.862 nan 8.250 nan 0.000 0.445 37 D N -1.087 119.323 120.400 0.017 0.000 3.203 37 D HA 0.212 4.847 4.640 -0.008 0.000 0.249 37 D C 0.064 176.394 176.300 0.050 0.000 1.522 37 D CA -0.023 53.985 54.000 0.013 0.000 1.248 37 D CB 0.362 41.143 40.800 -0.031 0.000 1.126 37 D HN 0.115 nan 8.370 nan 0.000 0.326 38 I N 2.321 122.904 120.570 0.023 0.000 2.494 38 I HA 0.072 4.237 4.170 -0.008 0.000 0.289 38 I C 0.800 176.964 176.117 0.078 0.000 1.106 38 I CA 0.262 61.585 61.300 0.039 0.000 1.369 38 I CB 0.662 38.493 38.000 -0.280 0.000 1.410 38 I HN -0.078 nan 8.210 nan 0.000 0.523 39 K N 6.430 126.835 120.400 0.007 0.000 2.745 39 K HA 0.173 4.488 4.320 -0.008 0.000 0.223 39 K C -1.151 175.062 176.600 -0.646 0.000 1.057 39 K CA 0.083 56.220 56.287 -0.250 0.000 1.217 39 K CB -0.118 32.194 32.500 -0.313 0.000 0.993 39 K HN 0.451 nan 8.250 nan 0.000 0.478 40 Y N -0.112 120.107 120.300 -0.136 0.000 2.421 40 Y HA 0.179 4.724 4.550 -0.008 0.000 0.339 40 Y C -0.097 175.866 175.900 0.105 0.000 0.996 40 Y CA -1.088 56.975 58.100 -0.062 0.000 1.046 40 Y CB 1.702 40.239 38.460 0.127 0.000 1.226 40 Y HN -0.043 nan 8.280 nan 0.000 0.445 41 Q N 2.993 122.890 119.800 0.162 0.000 2.290 41 Q HA 0.431 4.767 4.340 -0.008 0.000 0.259 41 Q C -1.372 174.832 176.000 0.340 0.000 0.941 41 Q CA -0.675 55.364 55.803 0.393 0.000 0.912 41 Q CB 1.902 30.808 28.738 0.281 0.000 1.244 41 Q HN 0.665 nan 8.270 nan 0.000 0.441 42 V N 3.618 123.736 119.914 0.339 0.000 2.415 42 V HA 0.083 4.199 4.120 -0.008 0.000 0.267 42 V C 0.502 176.538 176.094 -0.097 0.000 1.042 42 V CA 0.092 62.411 62.300 0.031 0.000 1.000 42 V CB 0.890 32.602 31.823 -0.185 0.000 1.015 42 V HN 0.707 nan 8.190 nan 0.000 0.478 43 S N 6.079 121.761 115.700 -0.031 0.000 2.554 43 S HA 0.773 5.239 4.470 -0.008 0.000 0.278 43 S C -0.629 173.898 174.600 -0.123 0.000 1.242 43 S CA -0.546 57.623 58.200 -0.052 0.000 1.051 43 S CB 0.431 63.643 63.200 0.019 0.000 0.986 43 S HN 0.532 nan 8.310 nan 0.000 0.502 44 L N 3.078 124.198 121.223 -0.171 0.000 2.401 44 L HA 0.929 5.265 4.340 -0.008 0.000 0.266 44 L C -0.369 176.320 176.870 -0.301 0.000 0.991 44 L CA -0.759 53.934 54.840 -0.245 0.000 0.818 44 L CB 2.018 43.952 42.059 -0.208 0.000 1.321 44 L HN 0.749 nan 8.230 nan 0.000 0.413 45 A N 2.646 125.160 122.820 -0.510 0.000 2.604 45 A HA 0.875 5.191 4.320 -0.008 0.000 0.295 45 A C -1.312 175.967 177.584 -0.508 0.000 1.067 45 A CA -0.515 51.215 52.037 -0.511 0.000 0.683 45 A CB 1.799 20.442 19.000 -0.595 0.000 1.281 45 A HN 0.752 nan 8.150 nan 0.000 0.407 46 I N -0.809 119.591 120.570 -0.282 0.000 2.740 46 I HA 0.930 5.096 4.170 -0.008 0.000 0.303 46 I C -0.178 175.822 176.117 -0.195 0.000 1.044 46 I CA -0.551 60.611 61.300 -0.232 0.000 1.064 46 I CB 2.458 40.346 38.000 -0.188 0.000 1.249 46 I HN 0.805 nan 8.210 nan 0.000 0.433 47 S N 2.927 118.482 115.700 -0.241 0.000 2.588 47 S HA 0.767 5.232 4.470 -0.008 0.000 0.275 47 S C -1.246 173.114 174.600 -0.399 0.000 1.130 47 S CA -0.689 57.419 58.200 -0.154 0.000 0.855 47 S CB 1.549 64.791 63.200 0.070 0.000 1.116 47 S HN 0.545 nan 8.310 nan 0.000 0.472 48 F N 0.511 120.533 119.950 0.119 0.000 2.518 48 F HA 0.657 5.181 4.527 -0.006 0.000 0.323 48 F C -0.484 175.435 175.800 0.197 0.000 1.129 48 F CA -0.780 57.333 58.000 0.188 0.000 0.920 48 F CB 1.498 40.746 39.000 0.414 0.000 1.160 48 F HN 0.473 nan 8.300 nan 0.000 0.440 49 I N 2.853 123.564 120.570 0.236 0.000 2.530 49 I HA 0.683 4.849 4.170 -0.008 0.000 0.297 49 I C -0.552 175.681 176.117 0.192 0.000 1.011 49 I CA -0.631 60.776 61.300 0.178 0.000 1.107 49 I CB 2.058 40.098 38.000 0.068 0.000 1.285 49 I HN 0.532 nan 8.210 nan 0.000 0.436 50 Q N 3.013 122.936 119.800 0.205 0.000 2.702 50 Q HA 0.411 4.747 4.340 -0.008 0.000 0.289 50 Q C -1.251 174.852 176.000 0.172 0.000 0.923 50 Q CA -0.807 55.125 55.803 0.214 0.000 0.787 50 Q CB 1.701 30.638 28.738 0.332 0.000 1.476 50 Q HN 0.527 nan 8.270 nan 0.000 0.402 51 R N 1.356 121.945 120.500 0.148 0.000 2.490 51 R HA 0.135 4.470 4.340 -0.008 0.000 0.280 51 R C 0.722 177.106 176.300 0.139 0.000 1.077 51 R CA 0.062 56.231 56.100 0.116 0.000 1.065 51 R CB 0.644 30.997 30.300 0.087 0.000 1.003 51 R HN 0.692 nan 8.270 nan 0.000 0.470 52 K N 2.878 123.340 120.400 0.103 0.000 2.090 52 K HA -0.293 4.023 4.320 -0.008 0.000 0.218 52 K C 1.072 177.755 176.600 0.137 0.000 1.055 52 K CA 2.705 59.048 56.287 0.093 0.000 0.941 52 K CB -0.253 32.271 32.500 0.039 0.000 0.722 52 K HN 0.809 nan 8.250 nan 0.000 0.458 53 D N -0.211 120.261 120.400 0.119 0.000 2.263 53 D HA -0.185 4.450 4.640 -0.008 0.000 0.208 53 D C 0.715 177.122 176.300 0.177 0.000 0.971 53 D CA 1.123 55.197 54.000 0.124 0.000 0.867 53 D CB -0.140 40.717 40.800 0.094 0.000 0.929 53 D HN 0.414 nan 8.370 nan 0.000 0.492 54 K N -0.356 120.184 120.400 0.234 0.000 2.446 54 K HA 0.084 4.400 4.320 -0.008 0.000 0.203 54 K C 1.171 177.959 176.600 0.314 0.000 1.027 54 K CA -0.498 56.002 56.287 0.355 0.000 1.166 54 K CB -0.097 32.610 32.500 0.344 0.000 0.869 54 K HN 0.024 nan 8.250 nan 0.000 0.504 55 F N 3.334 123.337 119.950 0.087 0.000 2.091 55 F HA -0.145 4.377 4.527 -0.009 0.000 0.299 55 F C -1.212 174.557 175.800 -0.050 0.000 1.103 55 F CA 1.053 59.071 58.000 0.030 0.000 1.228 55 F CB -0.939 38.059 39.000 -0.003 0.000 0.984 55 F HN -0.002 nan 8.300 nan 0.000 0.477 56 P HA -0.226 nan 4.420 nan 0.000 0.217 56 P C 1.180 178.125 177.300 -0.592 0.000 1.148 56 P CA 1.998 64.715 63.100 -0.638 0.000 0.834 56 P CB -0.395 30.983 31.700 -0.537 0.000 0.783 57 Y N -1.165 118.976 120.300 -0.264 0.000 2.242 57 Y HA -0.107 4.439 4.550 -0.008 0.000 0.291 57 Y C 2.377 178.102 175.900 -0.292 0.000 1.137 57 Y CA 0.876 58.823 58.100 -0.254 0.000 1.181 57 Y CB -1.329 37.010 38.460 -0.201 0.000 0.989 57 Y HN -0.115 nan 8.280 nan 0.000 0.527 58 L N -0.405 120.747 121.223 -0.118 0.000 2.027 58 L HA -0.229 4.106 4.340 -0.008 0.000 0.206 58 L C 2.639 179.281 176.870 -0.380 0.000 1.074 58 L CA 1.500 56.255 54.840 -0.143 0.000 0.745 58 L CB -0.695 41.393 42.059 0.049 0.000 0.898 58 L HN 0.251 nan 8.230 nan 0.000 0.433 59 Q N 0.262 119.694 119.800 -0.613 0.000 2.181 59 Q HA -0.247 4.088 4.340 -0.008 0.000 0.205 59 Q C 1.630 177.436 176.000 -0.323 0.000 0.980 59 Q CA 1.746 57.186 55.803 -0.606 0.000 0.862 59 Q CB -0.033 28.151 28.738 -0.924 0.000 0.905 59 Q HN 0.515 nan 8.270 nan 0.000 0.429 60 D N 0.127 120.339 120.400 -0.313 0.000 2.117 60 D HA -0.109 4.527 4.640 -0.008 0.000 0.198 60 D C 2.032 178.221 176.300 -0.186 0.000 0.982 60 D CA 0.946 54.813 54.000 -0.220 0.000 0.828 60 D CB -0.200 40.471 40.800 -0.214 0.000 0.967 60 D HN 0.332 nan 8.370 nan 0.000 0.464 61 I N 0.336 120.779 120.570 -0.211 0.000 2.226 61 I HA -0.300 3.866 4.170 -0.008 0.000 0.245 61 I C 2.426 178.444 176.117 -0.165 0.000 1.100 61 I CA 0.866 62.055 61.300 -0.186 0.000 1.374 61 I CB -0.362 37.472 38.000 -0.276 0.000 1.057 61 I HN -0.002 nan 8.210 nan 0.000 0.413 62 Y N 2.301 122.304 120.300 -0.495 0.000 2.069 62 Y HA -0.376 4.169 4.550 -0.008 0.000 0.278 62 Y C 2.218 177.982 175.900 -0.228 0.000 1.175 62 Y CA 2.077 59.833 58.100 -0.573 0.000 1.134 62 Y CB -0.480 37.459 38.460 -0.869 0.000 0.965 62 Y HN 0.221 nan 8.280 nan 0.000 0.498 63 D N -0.157 120.106 120.400 -0.228 0.000 2.218 63 D HA -0.184 4.451 4.640 -0.008 0.000 0.204 63 D C 1.999 178.182 176.300 -0.194 0.000 0.976 63 D CA 1.582 55.438 54.000 -0.239 0.000 0.853 63 D CB -0.267 40.471 40.800 -0.104 0.000 0.939 63 D HN 0.626 nan 8.370 nan 0.000 0.481 64 Q N -0.210 119.503 119.800 -0.144 0.000 2.187 64 Q HA 0.093 4.428 4.340 -0.008 0.000 0.199 64 Q C 1.509 177.470 176.000 -0.065 0.000 0.957 64 Q CA 0.350 56.101 55.803 -0.086 0.000 0.857 64 Q CB 0.201 28.904 28.738 -0.057 0.000 0.929 64 Q HN 0.255 nan 8.270 nan 0.000 0.453 65 L N 0.400 121.578 121.223 -0.074 0.000 2.779 65 L HA 0.201 4.537 4.340 -0.008 0.000 0.239 65 L C 0.688 177.499 176.870 -0.099 0.000 1.245 65 L CA 0.021 54.847 54.840 -0.025 0.000 1.064 65 L CB -0.557 41.554 42.059 0.087 0.000 1.350 65 L HN 0.345 nan 8.230 nan 0.000 0.455 66 G N 0.668 109.385 108.800 -0.138 0.000 2.203 66 G HA2 -0.361 3.595 3.960 -0.008 0.000 0.263 66 G HA3 -0.361 3.595 3.960 -0.008 0.000 0.263 66 G C 0.612 175.356 174.900 -0.259 0.000 1.012 66 G CA 0.464 45.477 45.100 -0.145 0.000 0.749 66 G HN 0.575 nan 8.290 nan 0.000 0.512 67 K N -1.828 118.256 120.400 -0.528 0.000 3.096 67 K HA -0.215 4.100 4.320 -0.008 0.000 0.266 67 K C 0.740 176.994 176.600 -0.576 0.000 1.043 67 K CA 1.365 57.032 56.287 -1.034 0.000 0.758 67 K CB -0.852 31.293 32.500 -0.592 0.000 1.260 67 K HN 0.769 nan 8.250 nan 0.000 0.481 68 R N 0.262 120.537 120.500 -0.375 0.000 2.536 68 R HA 0.605 4.940 4.340 -0.008 0.000 0.279 68 R C 0.857 177.143 176.300 -0.024 0.000 1.001 68 R CA 0.006 55.890 56.100 -0.359 0.000 1.027 68 R CB 1.461 31.444 30.300 -0.529 0.000 1.096 68 R HN 0.377 nan 8.270 nan 0.000 0.502 69 G N 1.360 110.073 108.800 -0.145 0.000 2.760 69 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.246 69 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.246 69 G C -1.180 173.963 174.900 0.404 0.000 1.359 69 G CA -0.642 44.566 45.100 0.180 0.000 0.861 69 G HN 0.838 nan 8.290 nan 0.000 0.541 70 N N -0.049 118.858 118.700 0.345 0.000 2.483 70 N HA 0.501 5.237 4.740 -0.008 0.000 0.267 70 N C -0.045 175.638 175.510 0.289 0.000 0.998 70 N CA -0.826 52.380 53.050 0.261 0.000 0.918 70 N CB 2.103 40.694 38.487 0.173 0.000 1.215 70 N HN 0.572 nan 8.380 nan 0.000 0.500 71 L N 1.255 122.552 121.223 0.124 0.000 2.464 71 L HA 0.317 4.653 4.340 -0.008 0.000 0.264 71 L C 0.734 177.671 176.870 0.111 0.000 1.199 71 L CA -0.180 54.728 54.840 0.114 0.000 0.818 71 L CB 0.443 42.431 42.059 -0.117 0.000 1.102 71 L HN 0.578 nan 8.230 nan 0.000 0.473 72 R N 0.671 121.256 120.500 0.141 0.000 2.569 72 R HA 0.191 4.526 4.340 -0.008 0.000 0.293 72 R C 0.216 176.469 176.300 -0.078 0.000 1.186 72 R CA -0.494 55.621 56.100 0.026 0.000 0.956 72 R CB 0.962 31.302 30.300 0.066 0.000 1.196 72 R HN 0.535 nan 8.270 nan 0.000 0.444 73 K N 0.923 121.100 120.400 -0.371 0.000 2.103 73 K HA -0.117 4.198 4.320 -0.008 0.000 0.207 73 K C 0.130 176.564 176.600 -0.278 0.000 1.048 73 K CA 1.252 57.121 56.287 -0.696 0.000 0.930 73 K CB 0.065 32.080 32.500 -0.810 0.000 0.716 73 K HN 0.395 nan 8.250 nan 0.000 0.444 74 D N -1.108 119.199 120.400 -0.155 0.000 2.966 74 D HA 0.063 4.699 4.640 -0.008 0.000 0.222 74 D C -0.274 176.006 176.300 -0.033 0.000 1.292 74 D CA -0.527 53.431 54.000 -0.070 0.000 0.907 74 D CB 1.209 41.965 40.800 -0.075 0.000 1.621 74 D HN 0.074 nan 8.370 nan 0.000 0.557 75 R N 2.596 123.096 120.500 -0.001 0.000 2.317 75 R HA 0.408 4.743 4.340 -0.008 0.000 0.208 75 R C 0.994 177.297 176.300 0.004 0.000 0.914 75 R CA 0.759 56.865 56.100 0.011 0.000 1.060 75 R CB 0.566 30.885 30.300 0.031 0.000 1.015 75 R HN 0.464 nan 8.270 nan 0.000 0.498 76 G N 1.619 110.418 108.800 -0.002 0.000 3.465 76 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.196 76 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.196 76 G C -0.360 174.538 174.900 -0.003 0.000 1.170 76 G CA 0.030 45.127 45.100 -0.004 0.000 0.887 76 G HN 0.454 nan 8.290 nan 0.000 0.444 77 D N 1.396 121.798 120.400 0.003 0.000 3.058 77 D HA 0.456 5.092 4.640 -0.008 0.000 0.272 77 D C 1.346 177.651 176.300 0.008 0.000 1.350 77 D CA 0.187 54.189 54.000 0.004 0.000 0.863 77 D CB -0.212 40.590 40.800 0.004 0.000 1.064 77 D HN 1.574 nan 8.370 nan 0.000 0.488 78 G N 0.517 109.320 108.800 0.005 0.000 2.283 78 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.280 78 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.280 78 G C -0.111 174.804 174.900 0.025 0.000 1.029 78 G CA 0.605 45.711 45.100 0.009 0.000 0.840 78 G HN 0.562 nan 8.290 nan 0.000 0.505 79 I N -0.247 120.341 120.570 0.030 0.000 2.686 79 I HA 0.784 4.950 4.170 -0.008 0.000 0.295 79 I C -0.207 175.951 176.117 0.067 0.000 1.114 79 I CA -0.302 61.030 61.300 0.054 0.000 1.038 79 I CB 2.008 40.035 38.000 0.046 0.000 1.238 79 I HN 0.566 nan 8.210 nan 0.000 0.420 80 A N 4.637 127.526 122.820 0.114 0.000 2.365 80 A HA 0.845 5.161 4.320 -0.008 0.000 0.318 80 A C -1.703 176.004 177.584 0.204 0.000 1.091 80 A CA -0.417 51.709 52.037 0.149 0.000 0.763 80 A CB 0.999 20.124 19.000 0.207 0.000 1.248 80 A HN 0.696 nan 8.150 nan 0.000 0.442 81 D N -0.707 119.822 120.400 0.216 0.000 2.581 81 D HA 0.460 5.095 4.640 -0.008 0.000 0.232 81 D C -1.428 175.091 176.300 0.364 0.000 1.143 81 D CA -0.455 53.709 54.000 0.273 0.000 0.881 81 D CB 1.160 42.074 40.800 0.190 0.000 1.500 81 D HN 0.406 nan 8.370 nan 0.000 0.458 82 Y N 0.535 121.003 120.300 0.279 0.000 2.526 82 Y HA 0.494 5.040 4.550 -0.007 0.000 0.328 82 Y C -1.347 174.745 175.900 0.321 0.000 0.995 82 Y CA -0.766 57.507 58.100 0.287 0.000 1.304 82 Y CB 1.303 39.949 38.460 0.309 0.000 1.096 82 Y HN 0.365 nan 8.280 nan 0.000 0.499 83 T N 7.617 122.238 114.554 0.111 0.000 2.767 83 T HA 0.525 4.871 4.350 -0.008 0.000 0.284 83 T C -0.094 174.556 174.700 -0.084 0.000 0.973 83 T CA -0.314 61.787 62.100 0.000 0.000 0.996 83 T CB 0.609 69.538 68.868 0.102 0.000 0.927 83 T HN 0.524 nan 8.240 nan 0.000 0.456 84 I N 4.515 124.991 120.570 -0.156 0.000 2.337 84 I HA 0.390 4.555 4.170 -0.008 0.000 0.285 84 I C -0.183 175.933 176.117 -0.002 0.000 1.041 84 I CA -0.513 60.745 61.300 -0.070 0.000 1.199 84 I CB 0.572 38.508 38.000 -0.107 0.000 1.370 84 I HN 0.447 nan 8.210 nan 0.000 0.470 85 I N 5.445 126.061 120.570 0.077 0.000 2.392 85 I HA 0.753 4.918 4.170 -0.008 0.000 0.295 85 I C 0.714 176.873 176.117 0.071 0.000 0.985 85 I CA -0.340 60.984 61.300 0.041 0.000 1.221 85 I CB 1.560 39.594 38.000 0.056 0.000 1.366 85 I HN 0.763 nan 8.210 nan 0.000 0.467 86 G N 3.327 112.122 108.800 -0.008 0.000 2.587 86 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.686 86 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.686 86 G C 0.310 175.183 174.900 -0.045 0.000 1.236 86 G CA -0.181 44.902 45.100 -0.029 0.000 0.820 86 G HN 0.799 nan 8.290 nan 0.000 0.645 87 S N -0.915 114.752 115.700 -0.056 0.000 2.453 87 S HA -0.034 4.431 4.470 -0.008 0.000 0.231 87 S C 2.194 176.770 174.600 -0.039 0.000 1.005 87 S CA 2.212 60.386 58.200 -0.044 0.000 0.949 87 S CB -0.230 62.952 63.200 -0.029 0.000 0.774 87 S HN 1.118 nan 8.310 nan 0.000 0.510 88 T N 1.858 116.357 114.554 -0.092 0.000 2.674 88 T HA -0.089 4.256 4.350 -0.008 0.000 0.265 88 T C 1.502 176.157 174.700 -0.076 0.000 1.039 88 T CA 1.967 63.989 62.100 -0.130 0.000 1.150 88 T CB -0.585 68.128 68.868 -0.258 0.000 0.864 88 T HN 0.728 nan 8.240 nan 0.000 0.427 89 H N 0.333 119.418 119.070 0.025 0.000 2.395 89 H HA 0.208 4.759 4.556 -0.008 0.000 0.299 89 H C 2.205 177.547 175.328 0.022 0.000 1.070 89 H CA 0.659 56.725 56.048 0.030 0.000 1.356 89 H CB -0.104 29.683 29.762 0.042 0.000 1.401 89 H HN 0.160 nan 8.280 nan 0.000 0.524 90 L N 0.487 121.780 121.223 0.116 0.000 2.156 90 L HA -0.109 4.227 4.340 -0.008 0.000 0.208 90 L C 2.288 179.181 176.870 0.040 0.000 1.095 90 L CA 1.034 55.909 54.840 0.057 0.000 0.770 90 L CB -0.272 41.789 42.059 0.003 0.000 0.914 90 L HN 0.346 nan 8.230 nan 0.000 0.439 91 S N -0.727 114.991 115.700 0.030 0.000 2.515 91 S HA 0.000 4.465 4.470 -0.008 0.000 0.231 91 S C 1.687 176.308 174.600 0.035 0.000 0.987 91 S CA 0.538 58.751 58.200 0.023 0.000 0.936 91 S CB -0.239 62.968 63.200 0.011 0.000 0.766 91 S HN 0.350 nan 8.310 nan 0.000 0.528 92 I N 0.424 121.028 120.570 0.056 0.000 2.729 92 I HA 0.152 4.317 4.170 -0.008 0.000 0.256 92 I C 2.176 178.334 176.117 0.069 0.000 1.115 92 I CA 0.502 61.840 61.300 0.062 0.000 1.446 92 I CB -0.070 37.978 38.000 0.080 0.000 1.176 92 I HN 0.204 nan 8.210 nan 0.000 0.446 93 I N 0.458 121.079 120.570 0.084 0.000 2.162 93 I HA -0.252 3.914 4.170 -0.008 0.000 0.238 93 I C 2.362 178.531 176.117 0.086 0.000 1.076 93 I CA 1.414 62.771 61.300 0.095 0.000 1.353 93 I CB -0.284 37.785 38.000 0.114 0.000 1.063 93 I HN 0.117 nan 8.210 nan 0.000 0.408 94 L N 0.564 121.827 121.223 0.066 0.000 2.043 94 L HA -0.188 4.148 4.340 -0.008 0.000 0.212 94 L C -0.361 176.532 176.870 0.039 0.000 1.075 94 L CA 1.745 56.614 54.840 0.050 0.000 0.752 94 L CB -2.094 39.979 42.059 0.023 0.000 0.891 94 L HN 0.182 nan 8.230 nan 0.000 0.432 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 0.858 178.169 177.300 0.018 0.000 1.151 95 P CA 1.483 64.591 63.100 0.015 0.000 0.849 95 P CB -0.037 31.673 31.700 0.017 0.000 0.787 96 D N -1.425 119.007 120.400 0.054 0.000 2.178 96 D HA -0.054 4.581 4.640 -0.008 0.000 0.202 96 D C 1.885 178.261 176.300 0.128 0.000 0.974 96 D CA 0.967 55.020 54.000 0.088 0.000 0.841 96 D CB -0.382 40.485 40.800 0.111 0.000 0.953 96 D HN 0.220 nan 8.370 nan 0.000 0.478 97 L N -0.328 120.968 121.223 0.122 0.000 2.298 97 L HA 0.031 4.367 4.340 -0.008 0.000 0.209 97 L C 2.341 179.264 176.870 0.089 0.000 1.084 97 L CA 0.127 55.071 54.840 0.172 0.000 0.816 97 L CB -0.177 41.991 42.059 0.181 0.000 0.967 97 L HN -0.129 nan 8.230 nan 0.000 0.460 98 V N 1.145 121.068 119.914 0.015 0.000 2.317 98 V HA -0.203 3.913 4.120 -0.008 0.000 0.251 98 V C -0.175 175.854 176.094 -0.109 0.000 1.065 98 V CA 2.229 64.510 62.300 -0.032 0.000 1.049 98 V CB -1.574 30.228 31.823 -0.036 0.000 0.651 98 V HN 0.343 nan 8.190 nan 0.000 0.450 99 P HA -0.132 nan 4.420 nan 0.000 0.217 99 P C 1.212 178.262 177.300 -0.417 0.000 1.150 99 P CA 1.610 64.458 63.100 -0.420 0.000 0.832 99 P CB -0.096 31.176 31.700 -0.714 0.000 0.787 100 Y N -1.606 118.703 120.300 0.015 0.000 2.503 100 Y HA 0.137 4.682 4.550 -0.008 0.000 0.278 100 Y C 1.325 177.237 175.900 0.020 0.000 1.111 100 Y CA -0.638 57.474 58.100 0.020 0.000 1.270 100 Y CB -0.551 37.969 38.460 0.101 0.000 1.063 100 Y HN -0.196 nan 8.280 nan 0.000 0.548 101 L N 1.213 122.527 121.223 0.152 0.000 2.514 101 L HA -0.031 4.305 4.340 -0.008 0.000 0.280 101 L C 0.920 177.784 176.870 -0.010 0.000 1.223 101 L CA 0.663 55.572 54.840 0.114 0.000 0.864 101 L CB 0.668 42.765 42.059 0.062 0.000 1.118 101 L HN 0.291 nan 8.230 nan 0.000 0.494 102 R N 2.241 122.717 120.500 -0.041 0.000 2.580 102 R HA 0.251 4.586 4.340 -0.008 0.000 0.169 102 R C 1.819 177.982 176.300 -0.229 0.000 1.399 102 R CA -0.142 55.880 56.100 -0.131 0.000 1.206 102 R CB -0.177 29.975 30.300 -0.246 0.000 1.215 102 R HN 0.475 nan 8.270 nan 0.000 0.486 103 I N 1.709 121.979 120.570 -0.500 0.000 2.286 103 I HA -0.233 3.933 4.170 -0.008 0.000 0.248 103 I C 1.280 177.221 176.117 -0.293 0.000 1.115 103 I CA 1.582 62.434 61.300 -0.747 0.000 1.392 103 I CB -0.020 37.584 38.000 -0.659 0.000 1.065 103 I HN 0.135 nan 8.210 nan 0.000 0.418 104 K N -0.035 120.270 120.400 -0.159 0.000 2.414 104 K HA 0.095 4.411 4.320 -0.008 0.000 0.204 104 K C 1.535 178.105 176.600 -0.049 0.000 1.026 104 K CA -0.169 56.068 56.287 -0.084 0.000 1.108 104 K CB 0.487 32.944 32.500 -0.071 0.000 0.855 104 K HN 0.092 nan 8.250 nan 0.000 0.517 105 K N 2.078 122.451 120.400 -0.045 0.000 2.063 105 K HA -0.175 4.141 4.320 -0.008 0.000 0.208 105 K C 1.515 178.100 176.600 -0.025 0.000 1.048 105 K CA 1.547 57.817 56.287 -0.027 0.000 0.928 105 K CB 0.184 32.668 32.500 -0.026 0.000 0.713 105 K HN 0.053 nan 8.250 nan 0.000 0.442 106 K N 0.344 120.732 120.400 -0.021 0.000 2.009 106 K HA -0.214 4.102 4.320 -0.008 0.000 0.210 106 K C 2.305 178.889 176.600 -0.026 0.000 1.049 106 K CA 1.950 58.224 56.287 -0.022 0.000 0.929 106 K CB -0.121 32.371 32.500 -0.013 0.000 0.714 106 K HN 0.128 nan 8.250 nan 0.000 0.440 107 Q N 0.204 119.989 119.800 -0.025 0.000 2.133 107 Q HA -0.206 4.129 4.340 -0.008 0.000 0.208 107 Q C 2.002 177.983 176.000 -0.031 0.000 0.991 107 Q CA 2.170 57.958 55.803 -0.026 0.000 0.867 107 Q CB -0.379 28.345 28.738 -0.024 0.000 0.911 107 Q HN 0.391 nan 8.270 nan 0.000 0.417 108 A N 0.601 123.404 122.820 -0.029 0.000 1.877 108 A HA -0.240 4.075 4.320 -0.008 0.000 0.216 108 A C 1.762 179.336 177.584 -0.016 0.000 1.186 108 A CA 1.810 53.832 52.037 -0.025 0.000 0.620 108 A CB -0.805 18.186 19.000 -0.015 0.000 0.822 108 A HN 0.512 nan 8.150 nan 0.000 0.443 109 N N -0.780 117.911 118.700 -0.015 0.000 2.166 109 N HA -0.157 4.578 4.740 -0.008 0.000 0.186 109 N C 1.919 177.437 175.510 0.013 0.000 1.019 109 N CA 1.185 54.232 53.050 -0.006 0.000 0.856 109 N CB -0.120 38.354 38.487 -0.023 0.000 0.993 109 N HN 0.268 nan 8.380 nan 0.000 0.426 110 R N 0.903 121.399 120.500 -0.006 0.000 2.070 110 R HA -0.034 4.302 4.340 -0.008 0.000 0.233 110 R C 2.063 178.379 176.300 0.027 0.000 1.137 110 R CA 0.841 56.945 56.100 0.006 0.000 0.945 110 R CB -1.074 29.212 30.300 -0.022 0.000 0.845 110 R HN 0.277 nan 8.270 nan 0.000 0.430 111 I N 1.049 121.610 120.570 -0.015 0.000 2.118 111 I HA -0.255 3.910 4.170 -0.008 0.000 0.241 111 I C 2.371 178.475 176.117 -0.021 0.000 1.070 111 I CA 1.040 62.314 61.300 -0.043 0.000 1.327 111 I CB -1.136 36.820 38.000 -0.073 0.000 1.034 111 I HN 0.068 nan 8.210 nan 0.000 0.405 112 L N 0.116 121.341 121.223 0.002 0.000 2.127 112 L HA -0.244 4.091 4.340 -0.008 0.000 0.211 112 L C 2.614 179.504 176.870 0.033 0.000 1.089 112 L CA 1.791 56.638 54.840 0.012 0.000 0.757 112 L CB -1.101 40.970 42.059 0.020 0.000 0.899 112 L HN 0.342 nan 8.230 nan 0.000 0.434 113 H N -1.135 117.914 119.070 -0.035 0.000 2.343 113 H HA -0.031 4.520 4.556 -0.008 0.000 0.303 113 H C 2.248 177.560 175.328 -0.025 0.000 1.068 113 H CA 1.665 57.697 56.048 -0.027 0.000 1.359 113 H CB 0.013 29.756 29.762 -0.031 0.000 1.402 113 H HN 0.260 nan 8.280 nan 0.000 0.515 114 I N 0.283 120.854 120.570 0.001 0.000 2.185 114 I HA -0.324 3.842 4.170 -0.008 0.000 0.246 114 I C 2.101 178.168 176.117 -0.082 0.000 1.088 114 I CA 1.551 62.810 61.300 -0.067 0.000 1.347 114 I CB -0.337 37.605 38.000 -0.095 0.000 1.041 114 I HN 0.343 nan 8.210 nan 0.000 0.415 115 I N 0.723 121.248 120.570 -0.075 0.000 2.194 115 I HA -0.337 3.829 4.170 -0.008 0.000 0.246 115 I C 2.162 178.269 176.117 -0.017 0.000 1.093 115 I CA 1.444 62.723 61.300 -0.035 0.000 1.355 115 I CB -0.603 37.377 38.000 -0.033 0.000 1.046 115 I HN 0.321 nan 8.210 nan 0.000 0.413 116 N N 0.665 119.310 118.700 -0.091 0.000 2.223 116 N HA -0.080 4.655 4.740 -0.008 0.000 0.185 116 N C 1.755 177.199 175.510 -0.109 0.000 1.016 116 N CA 1.221 54.203 53.050 -0.115 0.000 0.863 116 N CB -0.153 38.221 38.487 -0.188 0.000 0.983 116 N HN 0.363 nan 8.380 nan 0.000 0.429 117 L N -1.387 119.755 121.223 -0.135 0.000 2.513 117 L HA 0.076 4.412 4.340 -0.008 0.000 0.222 117 L C 1.845 178.747 176.870 0.053 0.000 1.096 117 L CA -0.002 54.794 54.840 -0.073 0.000 0.857 117 L CB -0.217 41.770 42.059 -0.119 0.000 1.026 117 L HN 0.122 nan 8.230 nan 0.000 0.469 118 Y N 1.972 122.234 120.300 -0.064 0.000 2.097 118 Y HA -0.230 4.316 4.550 -0.007 0.000 0.282 118 Y C -0.218 175.698 175.900 0.027 0.000 1.152 118 Y CA 1.695 59.787 58.100 -0.013 0.000 1.136 118 Y CB -0.911 37.544 38.460 -0.007 0.000 0.975 118 Y HN 0.129 nan 8.280 nan 0.000 0.498 119 P HA -0.238 nan 4.420 nan 0.000 0.215 119 P C 1.272 178.526 177.300 -0.077 0.000 1.163 119 P CA 2.071 65.133 63.100 -0.063 0.000 0.894 119 P CB -0.018 31.674 31.700 -0.013 0.000 0.791 120 Q N -1.060 118.720 119.800 -0.034 0.000 2.083 120 Q HA 0.033 4.369 4.340 -0.008 0.000 0.198 120 Q C 2.186 178.184 176.000 -0.003 0.000 0.969 120 Q CA 1.716 57.506 55.803 -0.021 0.000 0.838 120 Q CB -1.458 27.275 28.738 -0.008 0.000 0.900 120 Q HN 0.133 nan 8.270 nan 0.000 0.436 121 A N -0.055 122.777 122.820 0.020 0.000 2.125 121 A HA -0.213 4.103 4.320 -0.008 0.000 0.219 121 A C 1.931 179.622 177.584 0.179 0.000 1.156 121 A CA 1.305 53.403 52.037 0.101 0.000 0.671 121 A CB -0.421 18.646 19.000 0.112 0.000 0.794 121 A HN 0.433 nan 8.150 nan 0.000 0.459 122 Q N -0.402 119.396 119.800 -0.004 0.000 2.119 122 Q HA -0.061 4.274 4.340 -0.008 0.000 0.201 122 Q C 0.758 176.759 176.000 0.002 0.000 0.972 122 Q CA 1.350 57.120 55.803 -0.055 0.000 0.847 122 Q CB 0.025 28.583 28.738 -0.299 0.000 0.903 122 Q HN 0.565 nan 8.270 nan 0.000 0.433 123 K N 0.214 120.599 120.400 -0.025 0.000 2.758 123 K HA 0.168 4.483 4.320 -0.008 0.000 0.208 123 K C -0.878 175.693 176.600 -0.049 0.000 1.091 123 K CA -0.180 56.075 56.287 -0.052 0.000 1.059 123 K CB 0.599 33.061 32.500 -0.063 0.000 0.801 123 K HN -0.051 nan 8.250 nan 0.000 0.470 124 N N 0.807 119.497 118.700 -0.016 0.000 2.549 124 N HA 0.217 4.952 4.740 -0.008 0.000 0.281 124 N C -2.518 172.978 175.510 -0.024 0.000 1.084 124 N CA -2.118 50.914 53.050 -0.030 0.000 0.862 124 N CB 1.866 40.355 38.487 0.002 0.000 1.333 124 N HN -0.212 nan 8.380 nan 0.000 0.523 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 1.275 178.506 177.300 -0.114 0.000 1.148 125 P CA 0.951 63.792 63.100 -0.433 0.000 0.822 125 P CB 0.443 31.645 31.700 -0.829 0.000 0.784 126 S N -0.496 115.183 115.700 -0.036 0.000 2.345 126 S HA -0.150 4.315 4.470 -0.008 0.000 0.220 126 S C 1.816 176.491 174.600 0.125 0.000 1.031 126 S CA 1.361 59.598 58.200 0.061 0.000 0.996 126 S CB -0.582 62.638 63.200 0.034 0.000 0.882 126 S HN 0.041 nan 8.310 nan 0.000 0.445 127 K N -0.664 119.803 120.400 0.110 0.000 2.217 127 K HA 0.050 4.365 4.320 -0.008 0.000 0.202 127 K C 1.747 178.454 176.600 0.179 0.000 1.051 127 K CA 0.939 57.298 56.287 0.119 0.000 0.952 127 K CB -0.253 32.296 32.500 0.081 0.000 0.736 127 K HN 0.431 nan 8.250 nan 0.000 0.453 128 F N 1.540 121.550 119.950 0.101 0.000 2.146 128 F HA -0.136 4.386 4.527 -0.008 0.000 0.298 128 F C 1.772 177.721 175.800 0.249 0.000 1.096 128 F CA 1.187 59.297 58.000 0.185 0.000 1.275 128 F CB -0.009 39.118 39.000 0.212 0.000 1.008 128 F HN -0.106 nan 8.300 nan 0.000 0.480 129 L N -0.272 121.246 121.223 0.492 0.000 2.012 129 L HA -0.263 4.072 4.340 -0.008 0.000 0.210 129 L C 2.240 179.289 176.870 0.298 0.000 1.073 129 L CA 1.658 56.791 54.840 0.488 0.000 0.748 129 L CB -0.763 41.624 42.059 0.547 0.000 0.891 129 L HN 0.108 nan 8.230 nan 0.000 0.431 130 D N 0.103 120.609 120.400 0.177 0.000 2.182 130 D HA -0.204 4.432 4.640 -0.008 0.000 0.201 130 D C 2.175 178.477 176.300 0.004 0.000 0.986 130 D CA 1.121 55.148 54.000 0.045 0.000 0.847 130 D CB 0.150 40.983 40.800 0.055 0.000 0.942 130 D HN 0.265 nan 8.370 nan 0.000 0.467 131 L N -0.219 121.006 121.223 0.002 0.000 2.131 131 L HA -0.075 4.261 4.340 -0.008 0.000 0.206 131 L C 2.250 179.060 176.870 -0.099 0.000 1.087 131 L CA 0.641 55.445 54.840 -0.059 0.000 0.767 131 L CB 0.018 42.010 42.059 -0.113 0.000 0.917 131 L HN -0.191 nan 8.230 nan 0.000 0.441 132 V N 0.290 120.152 119.914 -0.088 0.000 2.594 132 V HA -0.282 3.833 4.120 -0.008 0.000 0.253 132 V C 2.490 178.588 176.094 0.007 0.000 1.069 132 V CA 1.849 64.130 62.300 -0.032 0.000 1.082 132 V CB -0.687 31.189 31.823 0.089 0.000 0.680 132 V HN 0.470 nan 8.190 nan 0.000 0.469 133 K N 0.046 120.422 120.400 -0.041 0.000 2.032 133 K HA -0.157 4.159 4.320 -0.008 0.000 0.209 133 K C 1.971 178.521 176.600 -0.083 0.000 1.048 133 K CA 1.739 57.941 56.287 -0.142 0.000 0.927 133 K CB -0.346 31.975 32.500 -0.298 0.000 0.712 133 K HN 0.413 nan 8.250 nan 0.000 0.441 134 I N 0.822 121.355 120.570 -0.062 0.000 2.361 134 I HA -0.237 3.929 4.170 -0.008 0.000 0.251 134 I C 2.113 178.207 176.117 -0.038 0.000 1.133 134 I CA 0.834 62.110 61.300 -0.041 0.000 1.413 134 I CB -0.293 37.709 38.000 0.003 0.000 1.073 134 I HN -0.080 nan 8.210 nan 0.000 0.424 135 V N 0.682 120.570 119.914 -0.044 0.000 2.490 135 V HA -0.271 3.844 4.120 -0.008 0.000 0.250 135 V C 2.011 178.096 176.094 -0.014 0.000 1.061 135 V CA 1.838 64.117 62.300 -0.035 0.000 1.064 135 V CB -0.666 31.129 31.823 -0.046 0.000 0.670 135 V HN 0.388 nan 8.190 nan 0.000 0.461 136 D N 0.024 120.416 120.400 -0.013 0.000 2.103 136 D HA -0.126 4.509 4.640 -0.008 0.000 0.199 136 D C 1.994 178.287 176.300 -0.011 0.000 0.978 136 D CA 1.271 55.269 54.000 -0.003 0.000 0.829 136 D CB -0.328 40.476 40.800 0.007 0.000 0.981 136 D HN 0.425 nan 8.370 nan 0.000 0.464 137 D N 0.406 120.790 120.400 -0.026 0.000 2.106 137 D HA -0.129 4.506 4.640 -0.008 0.000 0.191 137 D C 2.310 178.601 176.300 -0.016 0.000 0.997 137 D CA 0.778 54.762 54.000 -0.027 0.000 0.834 137 D CB -0.372 40.403 40.800 -0.042 0.000 0.956 137 D HN 0.084 nan 8.370 nan 0.000 0.448 138 V N 1.380 121.286 119.914 -0.014 0.000 2.282 138 V HA -0.288 3.827 4.120 -0.008 0.000 0.249 138 V C 2.556 178.657 176.094 0.012 0.000 1.057 138 V CA 1.822 64.121 62.300 -0.003 0.000 1.032 138 V CB -0.652 31.170 31.823 -0.002 0.000 0.645 138 V HN 0.218 nan 8.190 nan 0.000 0.447 139 Q N -0.273 119.536 119.800 0.015 0.000 2.167 139 Q HA -0.188 4.147 4.340 -0.008 0.000 0.202 139 Q C 2.055 178.058 176.000 0.006 0.000 0.970 139 Q CA 1.702 57.515 55.803 0.017 0.000 0.855 139 Q CB -0.292 28.456 28.738 0.016 0.000 0.911 139 Q HN 0.764 nan 8.270 nan 0.000 0.438 140 N N 0.263 118.965 118.700 0.002 0.000 2.171 140 N HA -0.075 4.661 4.740 -0.008 0.000 0.184 140 N C 1.607 177.118 175.510 0.002 0.000 1.021 140 N CA 0.588 53.639 53.050 0.001 0.000 0.854 140 N CB 0.039 38.525 38.487 -0.002 0.000 0.994 140 N HN 0.111 nan 8.380 nan 0.000 0.426 141 L N 0.789 122.013 121.223 0.002 0.000 2.201 141 L HA -0.084 4.252 4.340 -0.008 0.000 0.212 141 L C 1.140 178.013 176.870 0.005 0.000 1.105 141 L CA 0.720 55.563 54.840 0.005 0.000 0.775 141 L CB -0.236 41.823 42.059 -0.000 0.000 0.913 141 L HN 0.221 nan 8.230 nan 0.000 0.440 142 N N -0.248 118.454 118.700 0.004 0.000 2.398 142 N HA 0.033 4.768 4.740 -0.008 0.000 0.188 142 N C 0.257 175.764 175.510 -0.005 0.000 1.122 142 N CA 0.485 53.534 53.050 -0.002 0.000 0.866 142 N CB 0.209 38.697 38.487 0.001 0.000 0.970 142 N HN 0.337 nan 8.380 nan 0.000 0.462 143 K N 0.075 120.475 120.400 -0.000 0.000 2.168 143 K HA 0.382 4.697 4.320 -0.008 0.000 0.239 143 K C 0.383 176.987 176.600 0.007 0.000 0.999 143 K CA -0.630 55.657 56.287 -0.001 0.000 0.900 143 K CB 1.739 34.239 32.500 -0.002 0.000 1.111 143 K HN -0.132 nan 8.250 nan 0.000 0.452 144 R N -0.337 120.167 120.500 0.006 0.000 2.574 144 R HA 0.221 4.556 4.340 -0.008 0.000 0.266 144 R C 0.992 177.298 176.300 0.010 0.000 1.157 144 R CA 0.324 56.431 56.100 0.011 0.000 1.187 144 R CB 0.576 30.882 30.300 0.009 0.000 1.179 144 R HN 0.802 nan 8.270 nan 0.000 0.600 145 A N 0.846 123.673 122.820 0.012 0.000 1.855 145 A HA -0.177 4.138 4.320 -0.008 0.000 0.215 145 A C 1.389 178.976 177.584 0.005 0.000 1.191 145 A CA 1.892 53.934 52.037 0.009 0.000 0.613 145 A CB -0.592 18.413 19.000 0.010 0.000 0.829 145 A HN 0.886 nan 8.150 nan 0.000 0.442 146 D N 0.209 120.611 120.400 0.004 0.000 2.348 146 D HA -0.057 4.579 4.640 -0.008 0.000 0.216 146 D C 0.650 176.950 176.300 0.001 0.000 0.970 146 D CA 0.395 54.396 54.000 0.002 0.000 0.889 146 D CB -0.482 40.318 40.800 0.001 0.000 0.912 146 D HN 0.590 nan 8.370 nan 0.000 0.524 147 E N -0.019 120.181 120.200 0.001 0.000 2.366 147 E HA 0.252 4.598 4.350 -0.008 0.000 0.266 147 E C -0.064 176.535 176.600 -0.001 0.000 1.051 147 E CA -0.680 55.719 56.400 -0.002 0.000 0.884 147 E CB 1.029 30.728 29.700 -0.003 0.000 1.006 147 E HN 0.108 nan 8.360 nan 0.000 0.417 148 L N 3.283 124.504 121.223 -0.002 0.000 2.578 148 L HA -0.071 4.264 4.340 -0.008 0.000 0.279 148 L C 0.403 177.273 176.870 -0.000 0.000 1.227 148 L CA 0.845 55.684 54.840 -0.001 0.000 0.900 148 L CB 0.226 42.283 42.059 -0.003 0.000 1.144 148 L HN 0.407 nan 8.230 nan 0.000 0.496 149 K N 1.742 122.144 120.400 0.003 0.000 2.144 149 K HA 0.224 4.539 4.320 -0.008 0.000 0.270 149 K C -0.135 176.470 176.600 0.008 0.000 1.005 149 K CA -0.386 55.904 56.287 0.005 0.000 0.932 149 K CB 1.207 33.712 32.500 0.008 0.000 1.021 149 K HN 0.482 nan 8.250 nan 0.000 0.462 150 S N 1.095 116.801 115.700 0.009 0.000 2.544 150 S HA -0.033 4.432 4.470 -0.008 0.000 0.290 150 S C 0.563 175.177 174.600 0.025 0.000 1.276 150 S CA 0.209 58.416 58.200 0.012 0.000 1.075 150 S CB 0.480 63.687 63.200 0.011 0.000 0.849 150 S HN 0.660 nan 8.310 nan 0.000 0.494 151 T N 3.350 117.914 114.554 0.017 0.000 3.252 151 T HA 0.178 4.523 4.350 -0.008 0.000 0.286 151 T C 1.209 175.910 174.700 0.002 0.000 1.013 151 T CA -0.415 61.697 62.100 0.021 0.000 0.914 151 T CB -0.358 68.512 68.868 0.004 0.000 1.131 151 T HN 0.466 nan 8.240 nan 0.000 0.529 152 N N 0.732 119.435 118.700 0.005 0.000 2.104 152 N HA -0.117 4.618 4.740 -0.008 0.000 0.190 152 N C 1.379 176.876 175.510 -0.021 0.000 1.024 152 N CA 1.385 54.415 53.050 -0.034 0.000 0.853 152 N CB -0.259 38.211 38.487 -0.028 0.000 1.008 152 N HN 0.607 nan 8.380 nan 0.000 0.424 153 Y N 2.147 122.414 120.300 -0.055 0.000 2.200 153 Y HA -0.143 4.401 4.550 -0.009 0.000 0.290 153 Y C 1.721 177.605 175.900 -0.027 0.000 1.137 153 Y CA 1.473 59.556 58.100 -0.028 0.000 1.163 153 Y CB -0.299 38.159 38.460 -0.004 0.000 0.988 153 Y HN -0.073 nan 8.280 nan 0.000 0.518 154 D N 0.029 120.316 120.400 -0.189 0.000 2.117 154 D HA -0.116 4.520 4.640 -0.008 0.000 0.198 154 D C 2.194 178.359 176.300 -0.225 0.000 0.982 154 D CA 1.375 55.224 54.000 -0.253 0.000 0.828 154 D CB -0.257 40.501 40.800 -0.070 0.000 0.967 154 D HN 0.352 nan 8.370 nan 0.000 0.464 155 R N -0.207 120.192 120.500 -0.168 0.000 2.189 155 R HA 0.038 4.374 4.340 -0.008 0.000 0.223 155 R C 1.822 177.981 176.300 -0.235 0.000 1.092 155 R CA 0.314 56.317 56.100 -0.161 0.000 0.989 155 R CB 0.134 30.360 30.300 -0.124 0.000 0.876 155 R HN 0.154 nan 8.270 nan 0.000 0.457 156 L N -0.155 120.880 121.223 -0.314 0.000 2.298 156 L HA 0.001 4.337 4.340 -0.008 0.000 0.209 156 L C 1.926 178.529 176.870 -0.446 0.000 1.084 156 L CA 0.728 55.281 54.840 -0.478 0.000 0.816 156 L CB -0.530 41.238 42.059 -0.484 0.000 0.967 156 L HN 0.219 nan 8.230 nan 0.000 0.460 157 L N 0.218 121.249 121.223 -0.320 0.000 2.046 157 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 157 L C 2.460 179.274 176.870 -0.093 0.000 1.077 157 L CA 1.751 56.485 54.840 -0.178 0.000 0.747 157 L CB -0.527 41.298 42.059 -0.391 0.000 0.896 157 L HN 0.138 nan 8.230 nan 0.000 0.432 158 E N -0.202 119.914 120.200 -0.139 0.000 2.106 158 E HA -0.256 4.089 4.350 -0.008 0.000 0.192 158 E C 2.088 178.652 176.600 -0.060 0.000 0.984 158 E CA 1.294 57.646 56.400 -0.081 0.000 0.806 158 E CB -0.081 29.568 29.700 -0.085 0.000 0.750 158 E HN 0.678 nan 8.360 nan 0.000 0.458 159 E N -0.512 119.612 120.200 -0.127 0.000 2.106 159 E HA -0.132 4.213 4.350 -0.008 0.000 0.192 159 E C 1.710 178.301 176.600 -0.014 0.000 0.984 159 E CA 0.509 56.841 56.400 -0.114 0.000 0.806 159 E CB 0.009 29.581 29.700 -0.214 0.000 0.750 159 E HN 0.087 nan 8.360 nan 0.000 0.458 160 F N 0.657 120.607 119.950 0.001 0.000 2.259 160 F HA -0.050 4.474 4.527 -0.006 0.000 0.298 160 F C 2.053 177.854 175.800 0.001 0.000 1.088 160 F CA 0.696 58.701 58.000 0.007 0.000 1.358 160 F CB -0.435 38.572 39.000 0.011 0.000 1.040 160 F HN 0.053 nan 8.300 nan 0.000 0.505 161 L N -0.459 120.870 121.223 0.176 0.000 2.072 161 L HA -0.177 4.158 4.340 -0.008 0.000 0.205 161 L C 2.355 179.266 176.870 0.069 0.000 1.079 161 L CA 1.251 56.148 54.840 0.096 0.000 0.752 161 L CB -0.555 41.538 42.059 0.056 0.000 0.906 161 L HN -0.000 nan 8.230 nan 0.000 0.436 162 K N 0.120 120.554 120.400 0.057 0.000 2.148 162 K HA -0.072 4.243 4.320 -0.008 0.000 0.204 162 K C 1.829 178.459 176.600 0.051 0.000 1.050 162 K CA 1.257 57.568 56.287 0.040 0.000 0.942 162 K CB -0.127 32.386 32.500 0.022 0.000 0.724 162 K HN 0.252 nan 8.250 nan 0.000 0.446 163 A N 0.385 123.255 122.820 0.082 0.000 2.278 163 A HA 0.211 4.526 4.320 -0.008 0.000 0.212 163 A C 1.247 178.878 177.584 0.078 0.000 1.213 163 A CA 0.637 52.727 52.037 0.087 0.000 0.840 163 A CB -0.322 18.755 19.000 0.128 0.000 0.866 163 A HN 0.391 nan 8.150 nan 0.000 0.489 164 G N -0.044 108.798 108.800 0.070 0.000 2.179 164 G HA2 -0.301 3.655 3.960 -0.008 0.000 0.257 164 G HA3 -0.301 3.655 3.960 -0.008 0.000 0.257 164 G C 0.908 175.827 174.900 0.031 0.000 1.010 164 G CA 0.769 45.895 45.100 0.044 0.000 0.736 164 G HN 0.422 nan 8.290 nan 0.000 0.513 165 K N -0.762 119.668 120.400 0.050 0.000 2.305 165 K HA 0.276 4.592 4.320 -0.008 0.000 0.199 165 K C 1.128 177.673 176.600 -0.091 0.000 1.047 165 K CA 0.606 56.870 56.287 -0.039 0.000 0.976 165 K CB 0.583 33.033 32.500 -0.083 0.000 0.765 165 K HN 0.576 nan 8.250 nan 0.000 0.474 166 I N 1.530 122.090 120.570 -0.015 0.000 2.533 166 I HA 0.116 4.282 4.170 -0.008 0.000 0.290 166 I C -0.504 175.622 176.117 0.015 0.000 1.056 166 I CA -0.756 60.537 61.300 -0.012 0.000 1.057 166 I CB 2.400 40.411 38.000 0.019 0.000 1.240 166 I HN -0.141 nan 8.210 nan 0.000 0.423 167 E N 2.823 123.026 120.200 0.006 0.000 2.267 167 E HA 0.407 4.753 4.350 -0.008 0.000 0.258 167 E C -0.379 176.232 176.600 0.018 0.000 1.074 167 E CA -0.648 55.759 56.400 0.012 0.000 0.915 167 E CB 0.824 30.527 29.700 0.005 0.000 1.186 167 E HN 0.555 nan 8.360 nan 0.000 0.439 168 S N -0.083 115.627 115.700 0.018 0.000 2.549 168 S HA 0.325 4.790 4.470 -0.008 0.000 0.279 168 S C -0.049 174.562 174.600 0.018 0.000 1.321 168 S CA -0.886 57.326 58.200 0.020 0.000 1.054 168 S CB 0.338 63.548 63.200 0.017 0.000 0.899 168 S HN 0.449 nan 8.310 nan 0.000 0.497 169 S N 2.213 117.926 115.700 0.022 0.000 2.525 169 S HA 0.713 5.179 4.470 -0.008 0.000 0.290 169 S C -2.634 171.989 174.600 0.039 0.000 1.152 169 S CA -1.256 56.961 58.200 0.029 0.000 1.072 169 S CB 0.234 63.450 63.200 0.028 0.000 1.027 169 S HN 0.619 nan 8.310 nan 0.000 0.500 170 P HA 0.324 nan 4.420 nan 0.000 0.275 170 P C 0.479 177.832 177.300 0.088 0.000 1.266 170 P CA -0.592 62.550 63.100 0.070 0.000 0.793 170 P CB 0.081 31.820 31.700 0.066 0.000 1.074 171 T N -3.065 111.569 114.554 0.132 0.000 2.715 171 T HA 0.516 4.861 4.350 -0.008 0.000 0.320 171 T C 0.778 175.582 174.700 0.172 0.000 1.046 171 T CA 0.360 62.553 62.100 0.156 0.000 0.983 171 T CB 0.219 69.216 68.868 0.216 0.000 1.183 171 T HN 0.637 nan 8.240 nan 0.000 0.522 172 G N -0.775 108.123 108.800 0.163 0.000 2.718 172 G HA2 0.372 4.328 3.960 -0.008 0.000 0.123 172 G HA3 0.372 4.328 3.960 -0.008 0.000 0.123 172 G C -0.240 174.676 174.900 0.027 0.000 1.042 172 G CA 0.209 45.367 45.100 0.098 0.000 1.397 172 G HN 1.195 nan 8.290 nan 0.000 0.611 173 S N 0.564 116.228 115.700 -0.060 0.000 2.488 173 S HA 0.614 5.080 4.470 -0.008 0.000 0.151 173 S C -0.328 174.164 174.600 -0.180 0.000 1.401 173 S CA 0.580 58.725 58.200 -0.091 0.000 1.221 173 S CB 0.062 63.206 63.200 -0.095 0.000 1.407 173 S HN 1.603 nan 8.310 nan 0.000 0.406 174 G N 0.618 109.395 108.800 -0.038 0.000 2.667 174 G HA2 0.475 4.430 3.960 -0.008 0.000 0.298 174 G HA3 0.475 4.430 3.960 -0.008 0.000 0.298 174 G C -0.404 174.563 174.900 0.112 0.000 1.377 174 G CA -0.593 44.527 45.100 0.034 0.000 0.964 174 G HN 0.331 nan 8.290 nan 0.000 0.493 175 S N 0.590 116.340 115.700 0.084 0.000 3.864 175 S HA 0.232 4.697 4.470 -0.008 0.000 0.202 175 S C 1.213 175.856 174.600 0.072 0.000 1.402 175 S CA 0.095 58.332 58.200 0.061 0.000 1.072 175 S CB -0.271 62.951 63.200 0.036 0.000 1.383 175 S HN 0.931 nan 8.310 nan 0.000 0.458 176 G N 1.483 110.338 108.800 0.092 0.000 2.469 176 G HA2 0.163 4.119 3.960 -0.008 0.000 0.293 176 G HA3 0.163 4.119 3.960 -0.008 0.000 0.293 176 G C 0.078 175.000 174.900 0.037 0.000 0.982 176 G CA -0.297 44.842 45.100 0.066 0.000 1.401 176 G HN 0.413 nan 8.290 nan 0.000 0.453 177 S N 2.675 118.391 115.700 0.025 0.000 3.489 177 S HA 0.378 4.844 4.470 -0.008 0.000 0.227 177 S C 0.575 175.180 174.600 0.007 0.000 1.360 177 S CA -0.603 57.606 58.200 0.015 0.000 0.934 177 S CB -0.275 62.933 63.200 0.013 0.000 1.410 177 S HN 0.598 nan 8.310 nan 0.000 0.483 208 N N 0.220 118.930 118.700 0.018 0.000 2.277 208 N HA 0.535 5.270 4.740 -0.008 0.000 0.286 208 N C -1.499 174.020 175.510 0.015 0.000 1.140 208 N CA -0.775 52.288 53.050 0.021 0.000 0.799 208 N CB 2.360 40.867 38.487 0.032 0.000 1.596 208 N HN 0.476 nan 8.380 nan 0.000 0.473 209 T N 0.784 115.345 114.554 0.012 0.000 3.571 209 T HA 0.250 4.595 4.350 -0.008 0.000 0.292 209 T C -0.496 174.214 174.700 0.016 0.000 0.994 209 T CA -0.250 61.856 62.100 0.009 0.000 0.996 209 T CB -0.248 68.617 68.868 -0.005 0.000 1.185 209 T HN 0.186 nan 8.240 nan 0.000 0.482 210 L N 4.007 125.249 121.223 0.033 0.000 2.288 210 L HA 0.350 4.686 4.340 -0.008 0.000 0.283 210 L C 0.575 177.483 176.870 0.062 0.000 1.072 210 L CA -0.589 54.281 54.840 0.051 0.000 0.862 210 L CB 0.452 42.554 42.059 0.073 0.000 1.245 210 L HN 0.320 nan 8.230 nan 0.000 0.432 211 Q N 3.611 123.440 119.800 0.047 0.000 2.212 211 Q HA 0.389 4.725 4.340 -0.008 0.000 0.238 211 Q C -2.269 173.753 176.000 0.036 0.000 0.955 211 Q CA -2.052 53.779 55.803 0.046 0.000 0.906 211 Q CB 0.490 29.247 28.738 0.031 0.000 1.215 211 Q HN 0.158 nan 8.270 nan 0.000 0.478 212 P HA -0.285 nan 4.420 nan 0.000 0.221 212 P C 1.451 178.590 177.300 -0.268 0.000 1.160 212 P CA 3.140 66.215 63.100 -0.043 0.000 0.933 212 P CB -0.331 31.361 31.700 -0.012 0.000 0.793 213 T N -3.822 110.613 114.554 -0.199 0.000 2.995 213 T HA -0.049 4.296 4.350 -0.008 0.000 0.269 213 T C 1.693 176.317 174.700 -0.128 0.000 1.091 213 T CA 0.754 62.688 62.100 -0.277 0.000 1.128 213 T CB -0.548 68.148 68.868 -0.287 0.000 0.891 213 T HN 0.102 nan 8.240 nan 0.000 0.492 214 E N 1.464 121.639 120.200 -0.042 0.000 2.047 214 E HA -0.013 4.332 4.350 -0.008 0.000 0.191 214 E C 2.603 179.249 176.600 0.076 0.000 0.987 214 E CA 1.287 57.700 56.400 0.022 0.000 0.799 214 E CB -0.367 29.346 29.700 0.023 0.000 0.752 214 E HN 0.668 nan 8.360 nan 0.000 0.449 215 A N 1.325 124.180 122.820 0.058 0.000 1.930 215 A HA -0.029 4.286 4.320 -0.008 0.000 0.217 215 A C 2.381 180.036 177.584 0.118 0.000 1.175 215 A CA 1.689 53.819 52.037 0.155 0.000 0.627 215 A CB -0.469 18.705 19.000 0.290 0.000 0.815 215 A HN 0.273 nan 8.150 nan 0.000 0.443 216 A N -1.134 121.561 122.820 -0.208 0.000 1.877 216 A HA -0.144 4.172 4.320 -0.008 0.000 0.216 216 A C 2.145 179.765 177.584 0.059 0.000 1.186 216 A CA 1.739 53.638 52.037 -0.230 0.000 0.620 216 A CB -0.941 17.737 19.000 -0.535 0.000 0.822 216 A HN 0.751 nan 8.150 nan 0.000 0.443 217 Y N 0.565 120.831 120.300 -0.057 0.000 2.097 217 Y HA -0.241 4.304 4.550 -0.008 0.000 0.282 217 Y C 2.061 178.022 175.900 0.101 0.000 1.152 217 Y CA 2.052 60.156 58.100 0.006 0.000 1.136 217 Y CB -0.350 38.105 38.460 -0.007 0.000 0.975 217 Y HN 0.270 nan 8.280 nan 0.000 0.498 218 I N 0.290 121.045 120.570 0.308 0.000 2.208 218 I HA -0.373 3.793 4.170 -0.008 0.000 0.245 218 I C 2.702 179.005 176.117 0.311 0.000 1.097 218 I CA 1.315 62.818 61.300 0.339 0.000 1.363 218 I CB -0.842 37.361 38.000 0.339 0.000 1.051 218 I HN 0.393 nan 8.210 nan 0.000 0.413 219 A N 0.998 123.975 122.820 0.261 0.000 1.908 219 A HA -0.148 4.167 4.320 -0.008 0.000 0.218 219 A C 2.461 180.124 177.584 0.132 0.000 1.181 219 A CA 1.965 54.161 52.037 0.265 0.000 0.627 219 A CB -1.499 17.725 19.000 0.373 0.000 0.818 219 A HN 0.467 nan 8.150 nan 0.000 0.445 220 G N -1.217 107.494 108.800 -0.148 0.000 2.476 220 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.218 220 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.218 220 G C 1.469 176.256 174.900 -0.188 0.000 1.164 220 G CA 1.293 45.961 45.100 -0.719 0.000 0.768 220 G HN 0.476 nan 8.290 nan 0.000 0.560 221 F N 0.765 120.531 119.950 -0.307 0.000 2.186 221 F HA 0.106 4.627 4.527 -0.009 0.000 0.299 221 F C 2.276 178.136 175.800 0.100 0.000 1.090 221 F CA 0.959 58.866 58.000 -0.155 0.000 1.307 221 F CB -0.282 38.578 39.000 -0.234 0.000 1.019 221 F HN 0.111 nan 8.300 nan 0.000 0.489 222 L N 0.394 121.712 121.223 0.157 0.000 2.056 222 L HA -0.164 4.171 4.340 -0.008 0.000 0.207 222 L C 1.890 178.695 176.870 -0.109 0.000 1.078 222 L CA 1.986 56.790 54.840 -0.059 0.000 0.749 222 L CB -1.060 40.994 42.059 -0.008 0.000 0.901 222 L HN -0.048 nan 8.230 nan 0.000 0.433 223 D N -0.403 120.003 120.400 0.009 0.000 2.182 223 D HA -0.125 4.510 4.640 -0.008 0.000 0.201 223 D C 1.930 178.317 176.300 0.146 0.000 0.986 223 D CA 1.327 55.364 54.000 0.062 0.000 0.847 223 D CB -0.356 40.515 40.800 0.118 0.000 0.942 223 D HN 0.530 nan 8.370 nan 0.000 0.467 224 G N -0.107 108.754 108.800 0.101 0.000 2.624 224 G HA2 -0.140 3.816 3.960 -0.008 0.000 0.216 224 G HA3 -0.140 3.816 3.960 -0.008 0.000 0.216 224 G C 1.066 175.834 174.900 -0.220 0.000 1.274 224 G CA 0.328 45.370 45.100 -0.097 0.000 0.856 224 G HN 0.070 nan 8.290 nan 0.000 0.555 225 D N 0.535 120.673 120.400 -0.438 0.000 2.349 225 D HA 0.234 4.870 4.640 -0.008 0.000 0.214 225 D C 1.237 177.321 176.300 -0.359 0.000 1.063 225 D CA 0.129 53.869 54.000 -0.433 0.000 0.847 225 D CB 0.552 40.983 40.800 -0.615 0.000 0.933 225 D HN 0.257 nan 8.370 nan 0.000 0.513 226 G N -0.665 107.918 108.800 -0.361 0.000 2.613 226 G HA2 0.490 4.446 3.960 -0.008 0.000 0.303 226 G HA3 0.490 4.446 3.960 -0.008 0.000 0.303 226 G C -0.756 173.992 174.900 -0.254 0.000 1.312 226 G CA -0.340 44.520 45.100 -0.400 0.000 1.036 226 G HN 0.037 nan 8.290 nan 0.000 0.513 227 S N -1.371 114.181 115.700 -0.247 0.000 2.546 227 S HA 0.595 5.061 4.470 -0.008 0.000 0.272 227 S C -1.207 173.382 174.600 -0.019 0.000 1.140 227 S CA -0.681 57.476 58.200 -0.072 0.000 0.920 227 S CB 0.965 64.168 63.200 0.006 0.000 1.083 227 S HN 0.448 nan 8.310 nan 0.000 0.476 228 I N 5.651 126.234 120.570 0.022 0.000 2.410 228 I HA 0.514 4.679 4.170 -0.008 0.000 0.286 228 I C -1.119 175.046 176.117 0.079 0.000 1.009 228 I CA -0.777 60.510 61.300 -0.022 0.000 1.111 228 I CB 1.272 39.232 38.000 -0.067 0.000 1.262 228 I HN 0.763 nan 8.210 nan 0.000 0.443 229 Y N 4.507 124.764 120.300 -0.072 0.000 2.597 229 Y HA 0.912 5.458 4.550 -0.006 0.000 0.340 229 Y C -1.121 174.752 175.900 -0.045 0.000 1.097 229 Y CA -1.203 56.864 58.100 -0.054 0.000 1.037 229 Y CB 1.365 39.794 38.460 -0.052 0.000 1.305 229 Y HN 0.514 nan 8.280 nan 0.000 0.463 230 A N 2.507 125.380 122.820 0.089 0.000 2.413 230 A HA 0.936 5.251 4.320 -0.008 0.000 0.307 230 A C -1.272 176.375 177.584 0.105 0.000 1.087 230 A CA -0.897 51.151 52.037 0.018 0.000 0.750 230 A CB 1.785 20.773 19.000 -0.019 0.000 1.296 230 A HN 0.961 nan 8.150 nan 0.000 0.423 231 K N 0.907 121.351 120.400 0.073 0.000 2.575 231 K HA 0.658 4.974 4.320 -0.008 0.000 0.279 231 K C -1.965 174.677 176.600 0.070 0.000 0.969 231 K CA -0.760 55.580 56.287 0.088 0.000 0.868 231 K CB 1.334 33.917 32.500 0.138 0.000 1.457 231 K HN 0.458 nan 8.250 nan 0.000 0.426 232 L N 2.943 124.210 121.223 0.073 0.000 2.264 232 L HA 0.456 4.791 4.340 -0.008 0.000 0.289 232 L C -0.529 176.442 176.870 0.168 0.000 1.044 232 L CA -0.910 54.000 54.840 0.116 0.000 0.807 232 L CB 0.952 43.029 42.059 0.030 0.000 1.192 232 L HN 0.510 nan 8.230 nan 0.000 0.425 233 I N 5.743 126.430 120.570 0.194 0.000 2.321 233 I HA 0.279 4.444 4.170 -0.008 0.000 0.291 233 I C -2.126 174.064 176.117 0.122 0.000 0.998 233 I CA -2.072 59.310 61.300 0.137 0.000 1.227 233 I CB 1.631 39.676 38.000 0.075 0.000 1.368 233 I HN 0.307 nan 8.210 nan 0.000 0.466 234 P HA 0.135 nan 4.420 nan 0.000 0.270 234 P C -0.978 176.145 177.300 -0.295 0.000 1.242 234 P CA -0.281 62.684 63.100 -0.226 0.000 0.768 234 P CB 0.342 31.977 31.700 -0.108 0.000 0.820 235 R N 5.372 125.573 120.500 -0.499 0.000 2.287 235 R HA 0.251 4.586 4.340 -0.008 0.000 0.316 235 R C -2.190 173.900 176.300 -0.350 0.000 1.050 235 R CA -1.956 53.864 56.100 -0.466 0.000 0.983 235 R CB 0.795 30.515 30.300 -0.967 0.000 1.140 235 R HN 0.299 nan 8.270 nan 0.000 0.528 236 P HA -0.059 nan 4.420 nan 0.000 0.261 236 P C -0.468 176.806 177.300 -0.043 0.000 1.297 236 P CA 0.947 63.973 63.100 -0.124 0.000 0.757 236 P CB 0.151 31.802 31.700 -0.082 0.000 1.149 237 D N -2.483 117.929 120.400 0.021 0.000 3.118 237 D HA 0.068 4.703 4.640 -0.008 0.000 0.286 237 D C -0.914 175.567 176.300 0.302 0.000 1.255 237 D CA -0.334 53.735 54.000 0.115 0.000 0.748 237 D CB -0.408 40.447 40.800 0.092 0.000 1.332 237 D HN 0.140 nan 8.370 nan 0.000 0.575 238 Y N 0.963 121.236 120.300 -0.044 0.000 2.598 238 Y HA 0.204 4.749 4.550 -0.007 0.000 0.340 238 Y C 1.992 177.874 175.900 -0.032 0.000 1.038 238 Y CA -1.160 56.920 58.100 -0.033 0.000 1.100 238 Y CB 2.520 40.955 38.460 -0.041 0.000 1.281 238 Y HN -0.161 nan 8.280 nan 0.000 0.488 239 K N -0.201 120.218 120.400 0.032 0.000 2.044 239 K HA -0.211 4.104 4.320 -0.008 0.000 0.210 239 K C 0.096 176.708 176.600 0.020 0.000 1.049 239 K CA 2.646 58.929 56.287 -0.006 0.000 0.927 239 K CB 0.081 32.547 32.500 -0.055 0.000 0.713 239 K HN 0.741 nan 8.250 nan 0.000 0.443 240 D N -0.694 119.730 120.400 0.041 0.000 2.769 240 D HA 0.175 4.811 4.640 -0.008 0.000 0.155 240 D C -0.476 175.872 176.300 0.079 0.000 1.479 240 D CA -0.366 53.654 54.000 0.034 0.000 1.511 240 D CB 0.464 41.256 40.800 -0.014 0.000 1.634 240 D HN 0.119 nan 8.370 nan 0.000 0.282 241 I N 2.401 123.006 120.570 0.058 0.000 2.363 241 I HA 0.196 4.362 4.170 -0.008 0.000 0.292 241 I C 0.498 176.656 176.117 0.067 0.000 1.075 241 I CA 0.064 61.401 61.300 0.060 0.000 1.333 241 I CB 1.105 38.942 38.000 -0.270 0.000 1.415 241 I HN 0.018 nan 8.210 nan 0.000 0.502 242 K N 6.071 126.446 120.400 -0.042 0.000 2.745 242 K HA 0.179 4.494 4.320 -0.008 0.000 0.223 242 K C -1.082 175.091 176.600 -0.712 0.000 1.057 242 K CA 0.115 56.212 56.287 -0.316 0.000 1.217 242 K CB -0.065 32.231 32.500 -0.339 0.000 0.993 242 K HN 0.439 nan 8.250 nan 0.000 0.478 243 Y N -0.471 119.688 120.300 -0.236 0.000 2.553 243 Y HA 0.264 4.810 4.550 -0.008 0.000 0.347 243 Y C -0.162 175.780 175.900 0.070 0.000 1.019 243 Y CA -1.131 56.894 58.100 -0.125 0.000 1.032 243 Y CB 1.756 40.260 38.460 0.073 0.000 1.284 243 Y HN -0.091 nan 8.280 nan 0.000 0.466 244 Q N 1.726 121.703 119.800 0.294 0.000 2.356 244 Q HA 0.515 4.850 4.340 -0.008 0.000 0.270 244 Q C -1.802 174.408 176.000 0.350 0.000 1.058 244 Q CA -0.825 55.257 55.803 0.463 0.000 0.802 244 Q CB 2.440 31.395 28.738 0.362 0.000 1.303 244 Q HN 0.658 nan 8.270 nan 0.000 0.444 245 V N 2.992 123.088 119.914 0.302 0.000 2.439 245 V HA 0.137 4.253 4.120 -0.008 0.000 0.271 245 V C 0.361 176.416 176.094 -0.065 0.000 1.040 245 V CA 0.106 62.434 62.300 0.046 0.000 1.002 245 V CB 1.024 32.789 31.823 -0.097 0.000 1.000 245 V HN 0.700 nan 8.190 nan 0.000 0.477 246 S N 6.061 121.751 115.700 -0.018 0.000 2.508 246 S HA 0.767 5.233 4.470 -0.008 0.000 0.284 246 S C -0.661 173.876 174.600 -0.105 0.000 1.192 246 S CA -0.582 57.591 58.200 -0.045 0.000 1.070 246 S CB 0.453 63.665 63.200 0.020 0.000 1.004 246 S HN 0.535 nan 8.310 nan 0.000 0.493 247 L N 3.309 124.437 121.223 -0.157 0.000 2.381 247 L HA 0.935 5.271 4.340 -0.008 0.000 0.268 247 L C -0.271 176.427 176.870 -0.285 0.000 0.997 247 L CA -0.734 53.973 54.840 -0.222 0.000 0.818 247 L CB 1.944 43.891 42.059 -0.186 0.000 1.310 247 L HN 0.753 nan 8.230 nan 0.000 0.416 248 A N 2.729 125.260 122.820 -0.483 0.000 2.604 248 A HA 0.870 5.185 4.320 -0.008 0.000 0.295 248 A C -1.437 175.818 177.584 -0.548 0.000 1.067 248 A CA -0.478 51.235 52.037 -0.540 0.000 0.683 248 A CB 1.813 20.387 19.000 -0.710 0.000 1.281 248 A HN 0.702 nan 8.150 nan 0.000 0.407 249 I N -0.762 119.612 120.570 -0.327 0.000 2.569 249 I HA 0.895 5.061 4.170 -0.008 0.000 0.296 249 I C -0.148 175.829 176.117 -0.234 0.000 1.028 249 I CA -0.438 60.700 61.300 -0.271 0.000 1.082 249 I CB 2.403 40.267 38.000 -0.228 0.000 1.264 249 I HN 0.800 nan 8.210 nan 0.000 0.429 250 S N 3.781 119.346 115.700 -0.225 0.000 2.599 250 S HA 0.810 5.275 4.470 -0.008 0.000 0.287 250 S C -1.193 173.173 174.600 -0.389 0.000 1.105 250 S CA -0.637 57.472 58.200 -0.152 0.000 0.899 250 S CB 1.343 64.596 63.200 0.088 0.000 1.100 250 S HN 0.521 nan 8.310 nan 0.000 0.482 251 F N 0.606 120.597 119.950 0.069 0.000 2.518 251 F HA 0.667 5.188 4.527 -0.009 0.000 0.323 251 F C -0.631 175.252 175.800 0.138 0.000 1.129 251 F CA -0.788 57.281 58.000 0.115 0.000 0.920 251 F CB 1.664 40.855 39.000 0.319 0.000 1.160 251 F HN 0.442 nan 8.300 nan 0.000 0.440 252 I N 2.779 123.469 120.570 0.200 0.000 2.509 252 I HA 0.670 4.835 4.170 -0.008 0.000 0.293 252 I C -0.556 175.663 176.117 0.171 0.000 1.020 252 I CA -0.537 60.857 61.300 0.158 0.000 1.088 252 I CB 2.004 40.038 38.000 0.057 0.000 1.267 252 I HN 0.524 nan 8.210 nan 0.000 0.430 253 Q N 2.798 122.717 119.800 0.197 0.000 2.702 253 Q HA 0.464 4.799 4.340 -0.008 0.000 0.289 253 Q C -1.227 174.876 176.000 0.171 0.000 0.923 253 Q CA -0.786 55.142 55.803 0.208 0.000 0.787 253 Q CB 1.845 30.776 28.738 0.322 0.000 1.476 253 Q HN 0.463 nan 8.270 nan 0.000 0.402 254 R N 1.655 122.241 120.500 0.145 0.000 2.643 254 R HA 0.092 4.427 4.340 -0.008 0.000 0.270 254 R C 1.172 177.563 176.300 0.151 0.000 1.061 254 R CA 0.005 56.175 56.100 0.118 0.000 1.107 254 R CB 0.569 30.922 30.300 0.089 0.000 0.999 254 R HN 0.679 nan 8.270 nan 0.000 0.460 255 K N 2.996 123.464 120.400 0.114 0.000 2.103 255 K HA -0.205 4.110 4.320 -0.008 0.000 0.207 255 K C 0.727 177.421 176.600 0.157 0.000 1.048 255 K CA 2.507 58.863 56.287 0.116 0.000 0.930 255 K CB -0.337 32.178 32.500 0.024 0.000 0.716 255 K HN 0.686 nan 8.250 nan 0.000 0.444 256 D N 1.136 121.610 120.400 0.125 0.000 2.221 256 D HA -0.179 4.456 4.640 -0.008 0.000 0.204 256 D C 1.092 177.504 176.300 0.187 0.000 0.982 256 D CA 1.337 55.413 54.000 0.127 0.000 0.857 256 D CB -0.189 40.668 40.800 0.095 0.000 0.934 256 D HN 0.412 nan 8.370 nan 0.000 0.475 257 K N -1.000 119.547 120.400 0.245 0.000 2.417 257 K HA 0.111 4.427 4.320 -0.008 0.000 0.196 257 K C 0.969 177.778 176.600 0.349 0.000 1.023 257 K CA -0.370 56.148 56.287 0.385 0.000 1.122 257 K CB -0.122 32.575 32.500 0.328 0.000 0.850 257 K HN 0.079 nan 8.250 nan 0.000 0.521 258 F N 3.367 123.384 119.950 0.111 0.000 2.087 258 F HA -0.180 4.342 4.527 -0.009 0.000 0.299 258 F C -1.221 174.565 175.800 -0.023 0.000 1.100 258 F CA 1.246 59.277 58.000 0.052 0.000 1.226 258 F CB -0.963 38.045 39.000 0.013 0.000 0.983 258 F HN -0.005 nan 8.300 nan 0.000 0.479 259 P HA -0.230 nan 4.420 nan 0.000 0.217 259 P C 1.190 178.170 177.300 -0.533 0.000 1.148 259 P CA 2.046 64.837 63.100 -0.516 0.000 0.834 259 P CB -0.416 31.008 31.700 -0.459 0.000 0.783 260 Y N -1.282 118.877 120.300 -0.234 0.000 2.242 260 Y HA -0.107 4.438 4.550 -0.009 0.000 0.291 260 Y C 2.330 178.063 175.900 -0.278 0.000 1.137 260 Y CA 0.638 58.595 58.100 -0.238 0.000 1.181 260 Y CB -1.018 37.322 38.460 -0.200 0.000 0.989 260 Y HN -0.118 nan 8.280 nan 0.000 0.527 261 L N -0.504 120.639 121.223 -0.134 0.000 2.027 261 L HA -0.224 4.112 4.340 -0.008 0.000 0.206 261 L C 2.623 179.236 176.870 -0.428 0.000 1.074 261 L CA 1.193 55.914 54.840 -0.198 0.000 0.745 261 L CB -0.681 41.344 42.059 -0.057 0.000 0.898 261 L HN 0.215 nan 8.230 nan 0.000 0.433 262 Q N 0.300 119.712 119.800 -0.647 0.000 2.197 262 Q HA -0.240 4.095 4.340 -0.008 0.000 0.207 262 Q C 1.676 177.504 176.000 -0.287 0.000 0.984 262 Q CA 1.698 57.172 55.803 -0.549 0.000 0.869 262 Q CB -0.157 28.155 28.738 -0.709 0.000 0.906 262 Q HN 0.544 nan 8.270 nan 0.000 0.426 263 D N -0.010 120.218 120.400 -0.287 0.000 2.077 263 D HA -0.135 4.500 4.640 -0.008 0.000 0.193 263 D C 2.100 178.288 176.300 -0.187 0.000 0.989 263 D CA 1.130 55.004 54.000 -0.211 0.000 0.831 263 D CB -0.369 40.314 40.800 -0.196 0.000 0.979 263 D HN 0.293 nan 8.370 nan 0.000 0.449 264 I N 0.578 121.029 120.570 -0.197 0.000 2.194 264 I HA -0.329 3.837 4.170 -0.008 0.000 0.246 264 I C 2.511 178.549 176.117 -0.132 0.000 1.093 264 I CA 1.093 62.298 61.300 -0.159 0.000 1.355 264 I CB -0.427 37.428 38.000 -0.242 0.000 1.046 264 I HN 0.033 nan 8.210 nan 0.000 0.413 265 Y N 2.332 122.340 120.300 -0.487 0.000 2.053 265 Y HA -0.353 4.193 4.550 -0.007 0.000 0.277 265 Y C 2.122 177.889 175.900 -0.221 0.000 1.159 265 Y CA 2.072 59.824 58.100 -0.580 0.000 1.125 265 Y CB -0.613 37.314 38.460 -0.887 0.000 0.969 265 Y HN 0.189 nan 8.280 nan 0.000 0.492 266 D N -0.095 120.076 120.400 -0.381 0.000 2.149 266 D HA -0.204 4.432 4.640 -0.008 0.000 0.198 266 D C 2.110 178.264 176.300 -0.243 0.000 0.990 266 D CA 1.878 55.659 54.000 -0.365 0.000 0.839 266 D CB -0.373 40.309 40.800 -0.196 0.000 0.948 266 D HN 0.586 nan 8.370 nan 0.000 0.460 267 Q N -0.515 119.189 119.800 -0.161 0.000 2.230 267 Q HA 0.071 4.406 4.340 -0.008 0.000 0.202 267 Q C 1.465 177.436 176.000 -0.048 0.000 0.963 267 Q CA 0.443 56.193 55.803 -0.087 0.000 0.866 267 Q CB 0.149 28.852 28.738 -0.059 0.000 0.931 267 Q HN 0.310 nan 8.270 nan 0.000 0.452 268 L N -0.377 120.820 121.223 -0.044 0.000 2.653 268 L HA 0.216 4.551 4.340 -0.008 0.000 0.232 268 L C 0.784 177.633 176.870 -0.035 0.000 1.169 268 L CA 0.163 55.016 54.840 0.022 0.000 0.951 268 L CB -0.082 42.063 42.059 0.143 0.000 1.181 268 L HN 0.361 nan 8.230 nan 0.000 0.460 269 G N 0.471 109.205 108.800 -0.110 0.000 2.143 269 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.249 269 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.249 269 G C 0.500 175.268 174.900 -0.220 0.000 0.981 269 G CA 0.172 45.202 45.100 -0.117 0.000 0.665 269 G HN 0.439 nan 8.290 nan 0.000 0.528 270 K N -1.316 118.797 120.400 -0.478 0.000 3.239 270 K HA -0.190 4.125 4.320 -0.008 0.000 0.270 270 K C 0.509 176.899 176.600 -0.349 0.000 1.049 270 K CA 1.300 57.012 56.287 -0.957 0.000 0.769 270 K CB -0.857 31.241 32.500 -0.670 0.000 1.305 270 K HN 0.785 nan 8.250 nan 0.000 0.469 271 R N 0.277 120.702 120.500 -0.124 0.000 2.532 271 R HA 0.678 5.014 4.340 -0.008 0.000 0.295 271 R C 0.726 177.120 176.300 0.157 0.000 0.968 271 R CA -0.220 55.797 56.100 -0.138 0.000 0.916 271 R CB 1.780 31.858 30.300 -0.371 0.000 1.124 271 R HN 0.397 nan 8.270 nan 0.000 0.463 272 G N 1.597 110.378 108.800 -0.032 0.000 2.610 272 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.304 272 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.304 272 G C -1.295 173.756 174.900 0.251 0.000 1.309 272 G CA -0.981 44.202 45.100 0.139 0.000 0.906 272 G HN 0.672 nan 8.290 nan 0.000 0.521 273 N N -0.767 118.066 118.700 0.222 0.000 2.361 273 N HA 0.685 5.421 4.740 -0.008 0.000 0.302 273 N C -0.762 174.886 175.510 0.230 0.000 1.074 273 N CA -0.680 52.469 53.050 0.164 0.000 0.850 273 N CB 1.894 40.456 38.487 0.124 0.000 1.228 273 N HN 0.473 nan 8.380 nan 0.000 0.491 274 L N 1.453 122.729 121.223 0.089 0.000 2.342 274 L HA 0.541 4.877 4.340 -0.008 0.000 0.271 274 L C -0.052 176.890 176.870 0.120 0.000 1.008 274 L CA -0.454 54.466 54.840 0.134 0.000 0.818 274 L CB 1.527 43.581 42.059 -0.008 0.000 1.296 274 L HN 0.398 nan 8.230 nan 0.000 0.427 275 R N 2.167 122.762 120.500 0.159 0.000 2.476 275 R HA 0.334 4.669 4.340 -0.008 0.000 0.305 275 R C 0.328 176.559 176.300 -0.115 0.000 0.965 275 R CA -0.788 55.324 56.100 0.021 0.000 0.867 275 R CB 1.829 32.153 30.300 0.039 0.000 1.176 275 R HN 0.518 nan 8.270 nan 0.000 0.447 276 K N 0.334 120.450 120.400 -0.473 0.000 2.148 276 K HA -0.055 4.260 4.320 -0.008 0.000 0.204 276 K C 0.213 176.598 176.600 -0.359 0.000 1.050 276 K CA 1.088 56.829 56.287 -0.909 0.000 0.942 276 K CB 0.133 32.071 32.500 -0.937 0.000 0.724 276 K HN 0.394 nan 8.250 nan 0.000 0.446 277 D N -0.119 120.163 120.400 -0.197 0.000 2.937 277 D HA 0.122 4.758 4.640 -0.008 0.000 0.215 277 D C 0.022 176.292 176.300 -0.050 0.000 1.274 277 D CA -0.543 53.403 54.000 -0.090 0.000 0.869 277 D CB 1.456 42.204 40.800 -0.087 0.000 1.675 277 D HN 0.099 nan 8.370 nan 0.000 0.538 278 R N 2.361 122.853 120.500 -0.014 0.000 2.317 278 R HA 0.430 4.765 4.340 -0.008 0.000 0.208 278 R C 1.099 177.395 176.300 -0.006 0.000 0.914 278 R CA 0.520 56.619 56.100 -0.001 0.000 1.060 278 R CB 0.703 31.014 30.300 0.019 0.000 1.015 278 R HN 0.452 nan 8.270 nan 0.000 0.498 279 G N 1.812 110.605 108.800 -0.012 0.000 2.705 279 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.193 279 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.193 279 G C -0.103 174.792 174.900 -0.009 0.000 1.015 279 G CA 0.079 45.172 45.100 -0.011 0.000 0.743 279 G HN 0.464 nan 8.290 nan 0.000 0.476 280 D N 0.272 120.670 120.400 -0.004 0.000 2.670 280 D HA 0.468 5.103 4.640 -0.008 0.000 0.255 280 D C 1.569 177.870 176.300 0.003 0.000 1.286 280 D CA 0.186 54.185 54.000 -0.002 0.000 0.830 280 D CB -0.144 40.656 40.800 -0.001 0.000 1.065 280 D HN 1.518 nan 8.370 nan 0.000 0.486 281 G N 0.814 109.613 108.800 -0.000 0.000 2.245 281 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.264 281 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.264 281 G C 0.294 175.207 174.900 0.021 0.000 0.985 281 G CA 0.409 45.512 45.100 0.005 0.000 0.625 281 G HN 0.570 nan 8.290 nan 0.000 0.536 282 I N 0.013 120.599 120.570 0.028 0.000 2.353 282 I HA 0.754 4.919 4.170 -0.008 0.000 0.293 282 I C 0.618 176.774 176.117 0.066 0.000 0.992 282 I CA -0.580 60.753 61.300 0.054 0.000 1.268 282 I CB 1.508 39.538 38.000 0.049 0.000 1.387 282 I HN 0.256 nan 8.210 nan 0.000 0.478 283 A N 4.935 127.824 122.820 0.114 0.000 2.264 283 A HA 0.697 5.012 4.320 -0.008 0.000 0.304 283 A C -0.658 177.045 177.584 0.199 0.000 1.100 283 A CA -0.352 51.777 52.037 0.153 0.000 0.839 283 A CB 0.734 19.893 19.000 0.265 0.000 1.121 283 A HN 0.905 nan 8.150 nan 0.000 0.496 284 D N -1.844 118.693 120.400 0.227 0.000 2.602 284 D HA 0.432 5.068 4.640 -0.008 0.000 0.236 284 D C -1.588 174.933 176.300 0.368 0.000 1.209 284 D CA -0.392 53.772 54.000 0.274 0.000 0.831 284 D CB 0.930 41.842 40.800 0.186 0.000 1.478 284 D HN 0.401 nan 8.370 nan 0.000 0.438 285 Y N 0.330 120.787 120.300 0.262 0.000 2.326 285 Y HA 0.589 5.134 4.550 -0.009 0.000 0.329 285 Y C -1.474 174.599 175.900 0.288 0.000 0.973 285 Y CA -0.691 57.564 58.100 0.258 0.000 1.162 285 Y CB 1.839 40.467 38.460 0.280 0.000 1.147 285 Y HN 0.438 nan 8.280 nan 0.000 0.456 286 T N 8.012 122.608 114.554 0.069 0.000 2.812 286 T HA 0.562 4.907 4.350 -0.008 0.000 0.282 286 T C -0.500 174.131 174.700 -0.115 0.000 0.990 286 T CA -0.422 61.653 62.100 -0.041 0.000 0.960 286 T CB 0.799 69.717 68.868 0.084 0.000 0.948 286 T HN 0.509 nan 8.240 nan 0.000 0.438 287 I N 4.237 124.701 120.570 -0.177 0.000 2.371 287 I HA 0.414 4.579 4.170 -0.008 0.000 0.282 287 I C -0.342 175.758 176.117 -0.028 0.000 1.031 287 I CA -0.523 60.721 61.300 -0.094 0.000 1.180 287 I CB 0.661 38.588 38.000 -0.121 0.000 1.336 287 I HN 0.453 nan 8.210 nan 0.000 0.467 288 I N 5.363 125.963 120.570 0.050 0.000 2.385 288 I HA 0.737 4.902 4.170 -0.008 0.000 0.294 288 I C 0.688 176.851 176.117 0.075 0.000 0.988 288 I CA -0.313 61.002 61.300 0.025 0.000 1.265 288 I CB 1.545 39.569 38.000 0.041 0.000 1.388 288 I HN 0.752 nan 8.210 nan 0.000 0.480 289 G N 3.377 112.171 108.800 -0.010 0.000 2.674 289 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.686 289 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.686 289 G C 0.417 175.283 174.900 -0.056 0.000 1.195 289 G CA -0.216 44.862 45.100 -0.038 0.000 0.776 289 G HN 0.798 nan 8.290 nan 0.000 0.654 290 S N 0.111 115.758 115.700 -0.088 0.000 2.383 290 S HA -0.179 4.286 4.470 -0.008 0.000 0.229 290 S C 2.340 176.901 174.600 -0.065 0.000 1.030 290 S CA 2.670 60.825 58.200 -0.075 0.000 1.002 290 S CB -0.667 62.487 63.200 -0.077 0.000 0.829 290 S HN 1.362 nan 8.310 nan 0.000 0.467 291 T N 1.965 116.447 114.554 -0.120 0.000 2.635 291 T HA -0.172 4.174 4.350 -0.008 0.000 0.267 291 T C 1.723 176.343 174.700 -0.134 0.000 1.040 291 T CA 1.903 63.901 62.100 -0.170 0.000 1.156 291 T CB -0.660 68.029 68.868 -0.299 0.000 0.863 291 T HN 0.587 nan 8.240 nan 0.000 0.430 292 H N 0.786 119.868 119.070 0.020 0.000 2.363 292 H HA 0.184 4.735 4.556 -0.007 0.000 0.301 292 H C 2.341 177.683 175.328 0.023 0.000 1.074 292 H CA 0.831 56.898 56.048 0.032 0.000 1.354 292 H CB -0.544 29.246 29.762 0.046 0.000 1.397 292 H HN 0.301 nan 8.280 nan 0.000 0.516 293 L N 0.427 121.718 121.223 0.113 0.000 2.291 293 L HA -0.059 4.277 4.340 -0.008 0.000 0.214 293 L C 2.257 179.148 176.870 0.035 0.000 1.120 293 L CA 0.446 55.318 54.840 0.054 0.000 0.799 293 L CB -0.211 41.849 42.059 0.001 0.000 0.925 293 L HN 0.097 nan 8.230 nan 0.000 0.446 294 S N 0.127 115.842 115.700 0.025 0.000 2.423 294 S HA -0.046 4.419 4.470 -0.008 0.000 0.231 294 S C 1.862 176.483 174.600 0.035 0.000 1.014 294 S CA 1.104 59.315 58.200 0.019 0.000 0.965 294 S CB -0.049 63.155 63.200 0.006 0.000 0.785 294 S HN 0.352 nan 8.310 nan 0.000 0.495 295 I N 0.234 120.838 120.570 0.056 0.000 2.685 295 I HA 0.065 4.231 4.170 -0.008 0.000 0.251 295 I C 1.894 178.056 176.117 0.075 0.000 1.102 295 I CA 0.566 61.906 61.300 0.066 0.000 1.442 295 I CB -0.172 37.878 38.000 0.083 0.000 1.194 295 I HN 0.171 nan 8.210 nan 0.000 0.448 296 I N 0.818 121.444 120.570 0.093 0.000 2.133 296 I HA -0.273 3.893 4.170 -0.008 0.000 0.238 296 I C 2.469 178.641 176.117 0.092 0.000 1.074 296 I CA 1.501 62.864 61.300 0.105 0.000 1.342 296 I CB -0.314 37.761 38.000 0.126 0.000 1.053 296 I HN 0.142 nan 8.210 nan 0.000 0.404 297 L N 0.548 121.812 121.223 0.068 0.000 1.990 297 L HA -0.197 4.138 4.340 -0.008 0.000 0.213 297 L C -0.307 176.589 176.870 0.044 0.000 1.072 297 L CA 1.878 56.749 54.840 0.051 0.000 0.755 297 L CB -2.033 40.040 42.059 0.023 0.000 0.889 297 L HN 0.183 nan 8.230 nan 0.000 0.432 298 P HA -0.159 nan 4.420 nan 0.000 0.220 298 P C 0.728 178.044 177.300 0.025 0.000 1.144 298 P CA 1.325 64.437 63.100 0.019 0.000 0.800 298 P CB -0.040 31.672 31.700 0.020 0.000 0.772 299 D N -1.567 118.871 120.400 0.062 0.000 2.234 299 D HA 0.013 4.649 4.640 -0.008 0.000 0.205 299 D C 1.790 178.176 176.300 0.144 0.000 0.962 299 D CA 0.886 54.946 54.000 0.099 0.000 0.855 299 D CB -0.123 40.749 40.800 0.120 0.000 0.951 299 D HN 0.238 nan 8.370 nan 0.000 0.500 300 L N -0.362 120.939 121.223 0.128 0.000 2.470 300 L HA 0.064 4.399 4.340 -0.008 0.000 0.219 300 L C 2.290 179.219 176.870 0.099 0.000 1.071 300 L CA 0.093 55.041 54.840 0.179 0.000 0.850 300 L CB -0.025 42.144 42.059 0.184 0.000 1.040 300 L HN -0.158 nan 8.230 nan 0.000 0.475 301 V N 1.347 121.273 119.914 0.021 0.000 2.278 301 V HA -0.208 3.908 4.120 -0.008 0.000 0.251 301 V C -0.250 175.781 176.094 -0.105 0.000 1.062 301 V CA 2.298 64.581 62.300 -0.029 0.000 1.038 301 V CB -1.617 30.184 31.823 -0.036 0.000 0.646 301 V HN 0.345 nan 8.190 nan 0.000 0.447 302 P HA -0.111 nan 4.420 nan 0.000 0.222 302 P C 0.973 177.983 177.300 -0.483 0.000 1.147 302 P CA 1.501 64.340 63.100 -0.435 0.000 0.790 302 P CB -0.100 31.180 31.700 -0.699 0.000 0.780 303 Y N -2.146 118.163 120.300 0.016 0.000 2.462 303 Y HA 0.218 4.763 4.550 -0.008 0.000 0.253 303 Y C 1.228 177.145 175.900 0.029 0.000 1.095 303 Y CA -0.705 57.406 58.100 0.019 0.000 1.283 303 Y CB -0.120 38.399 38.460 0.098 0.000 1.138 303 Y HN -0.212 nan 8.280 nan 0.000 0.522 304 L N 1.298 122.607 121.223 0.144 0.000 2.456 304 L HA 0.069 4.404 4.340 -0.008 0.000 0.272 304 L C 0.868 177.738 176.870 -0.000 0.000 1.189 304 L CA 0.563 55.473 54.840 0.117 0.000 0.846 304 L CB 0.883 42.982 42.059 0.067 0.000 1.111 304 L HN 0.289 nan 8.230 nan 0.000 0.475 305 R N 2.428 122.913 120.500 -0.025 0.000 2.580 305 R HA 0.258 4.593 4.340 -0.008 0.000 0.161 305 R C 1.784 177.931 176.300 -0.254 0.000 1.659 305 R CA -0.142 55.885 56.100 -0.121 0.000 1.325 305 R CB -0.191 29.982 30.300 -0.211 0.000 1.254 305 R HN 0.484 nan 8.270 nan 0.000 0.474 306 I N 1.676 121.916 120.570 -0.551 0.000 2.335 306 I HA -0.238 3.927 4.170 -0.008 0.000 0.251 306 I C 1.370 177.312 176.117 -0.292 0.000 1.129 306 I CA 1.593 62.429 61.300 -0.773 0.000 1.402 306 I CB -0.086 37.542 38.000 -0.620 0.000 1.069 306 I HN 0.179 nan 8.210 nan 0.000 0.424 307 K N -0.130 120.178 120.400 -0.154 0.000 2.413 307 K HA 0.098 4.413 4.320 -0.008 0.000 0.204 307 K C 1.597 178.170 176.600 -0.045 0.000 1.041 307 K CA -0.171 56.069 56.287 -0.079 0.000 1.082 307 K CB 0.526 32.987 32.500 -0.065 0.000 0.871 307 K HN 0.066 nan 8.250 nan 0.000 0.535 308 K N 1.962 122.337 120.400 -0.040 0.000 2.103 308 K HA -0.152 4.163 4.320 -0.008 0.000 0.207 308 K C 1.401 177.988 176.600 -0.022 0.000 1.048 308 K CA 1.474 57.747 56.287 -0.023 0.000 0.930 308 K CB 0.218 32.706 32.500 -0.021 0.000 0.716 308 K HN 0.050 nan 8.250 nan 0.000 0.444 309 K N 0.280 120.670 120.400 -0.018 0.000 2.002 309 K HA -0.185 4.130 4.320 -0.008 0.000 0.209 309 K C 2.291 178.878 176.600 -0.023 0.000 1.048 309 K CA 1.721 57.996 56.287 -0.019 0.000 0.930 309 K CB -0.099 32.395 32.500 -0.010 0.000 0.714 309 K HN 0.093 nan 8.250 nan 0.000 0.438 310 Q N 0.499 120.286 119.800 -0.021 0.000 2.077 310 Q HA -0.202 4.134 4.340 -0.008 0.000 0.206 310 Q C 2.060 178.045 176.000 -0.025 0.000 0.989 310 Q CA 2.116 57.907 55.803 -0.021 0.000 0.853 310 Q CB -0.462 28.265 28.738 -0.019 0.000 0.907 310 Q HN 0.382 nan 8.270 nan 0.000 0.418 311 A N 0.778 123.582 122.820 -0.026 0.000 1.873 311 A HA -0.307 4.008 4.320 -0.008 0.000 0.218 311 A C 1.830 179.406 177.584 -0.013 0.000 1.193 311 A CA 2.084 54.107 52.037 -0.022 0.000 0.629 311 A CB -0.998 17.994 19.000 -0.014 0.000 0.826 311 A HN 0.522 nan 8.150 nan 0.000 0.447 312 N N -0.913 117.779 118.700 -0.013 0.000 2.120 312 N HA -0.144 4.592 4.740 -0.008 0.000 0.188 312 N C 1.974 177.495 175.510 0.017 0.000 1.024 312 N CA 1.259 54.306 53.050 -0.004 0.000 0.852 312 N CB -0.143 38.330 38.487 -0.023 0.000 1.003 312 N HN 0.329 nan 8.380 nan 0.000 0.424 313 R N 0.724 121.224 120.500 -0.000 0.000 2.091 313 R HA -0.074 4.261 4.340 -0.008 0.000 0.238 313 R C 1.990 178.319 176.300 0.048 0.000 1.136 313 R CA 0.881 56.994 56.100 0.021 0.000 0.959 313 R CB -0.764 29.531 30.300 -0.008 0.000 0.856 313 R HN 0.320 nan 8.270 nan 0.000 0.437 314 I N 1.073 121.645 120.570 0.004 0.000 2.127 314 I HA -0.263 3.903 4.170 -0.008 0.000 0.241 314 I C 2.408 178.523 176.117 -0.003 0.000 1.075 314 I CA 1.092 62.379 61.300 -0.022 0.000 1.334 314 I CB -1.045 36.920 38.000 -0.058 0.000 1.040 314 I HN 0.072 nan 8.210 nan 0.000 0.405 315 L N 0.227 121.459 121.223 0.015 0.000 2.081 315 L HA -0.262 4.074 4.340 -0.008 0.000 0.212 315 L C 2.646 179.549 176.870 0.054 0.000 1.080 315 L CA 1.817 56.673 54.840 0.026 0.000 0.754 315 L CB -1.743 40.334 42.059 0.030 0.000 0.893 315 L HN 0.411 nan 8.230 nan 0.000 0.433 316 H N -0.539 118.519 119.070 -0.020 0.000 2.326 316 H HA -0.115 4.436 4.556 -0.008 0.000 0.301 316 H C 2.415 177.741 175.328 -0.004 0.000 1.081 316 H CA 1.794 57.834 56.048 -0.013 0.000 1.334 316 H CB 0.320 30.072 29.762 -0.018 0.000 1.385 316 H HN 0.241 nan 8.280 nan 0.000 0.504 317 I N 0.665 121.247 120.570 0.020 0.000 2.163 317 I HA -0.324 3.842 4.170 -0.008 0.000 0.243 317 I C 2.588 178.687 176.117 -0.031 0.000 1.085 317 I CA 1.214 62.497 61.300 -0.028 0.000 1.347 317 I CB -0.281 37.695 38.000 -0.039 0.000 1.044 317 I HN 0.241 nan 8.210 nan 0.000 0.408 318 I N 1.068 121.613 120.570 -0.041 0.000 2.151 318 I HA -0.393 3.772 4.170 -0.008 0.000 0.243 318 I C 2.526 178.645 176.117 0.002 0.000 1.080 318 I CA 1.920 63.205 61.300 -0.025 0.000 1.339 318 I CB -0.762 37.221 38.000 -0.029 0.000 1.039 318 I HN 0.470 nan 8.210 nan 0.000 0.409 319 N N 2.311 120.987 118.700 -0.041 0.000 2.120 319 N HA -0.174 4.561 4.740 -0.008 0.000 0.188 319 N C 1.442 176.906 175.510 -0.077 0.000 1.024 319 N CA 1.623 54.636 53.050 -0.062 0.000 0.852 319 N CB -0.031 38.403 38.487 -0.087 0.000 1.003 319 N HN 0.369 nan 8.380 nan 0.000 0.424 320 L N -1.933 119.216 121.223 -0.124 0.000 3.017 320 L HA 0.376 4.712 4.340 -0.008 0.000 0.255 320 L C 1.208 178.082 176.870 0.007 0.000 1.247 320 L CA -0.604 54.181 54.840 -0.092 0.000 1.038 320 L CB -0.780 41.170 42.059 -0.182 0.000 1.380 320 L HN -0.085 nan 8.230 nan 0.000 0.548 321 Y N 1.437 121.695 120.300 -0.070 0.000 2.269 321 Y HA 0.195 4.740 4.550 -0.007 0.000 0.294 321 Y C -0.514 175.397 175.900 0.019 0.000 1.120 321 Y CA 0.675 58.759 58.100 -0.026 0.000 1.159 321 Y CB -0.912 37.536 38.460 -0.019 0.000 1.024 321 Y HN 0.187 nan 8.280 nan 0.000 0.532 322 P HA -0.267 nan 4.420 nan 0.000 0.218 322 P C 1.220 178.467 177.300 -0.088 0.000 1.165 322 P CA 2.470 65.556 63.100 -0.023 0.000 0.922 322 P CB -0.110 31.598 31.700 0.013 0.000 0.794 323 Q N -1.291 118.471 119.800 -0.064 0.000 2.230 323 Q HA 0.020 4.355 4.340 -0.008 0.000 0.202 323 Q C 2.122 178.084 176.000 -0.064 0.000 0.963 323 Q CA 1.521 57.291 55.803 -0.055 0.000 0.866 323 Q CB -1.129 27.589 28.738 -0.034 0.000 0.931 323 Q HN 0.249 nan 8.270 nan 0.000 0.452 324 A N 1.178 123.938 122.820 -0.100 0.000 2.066 324 A HA -0.161 4.155 4.320 -0.008 0.000 0.218 324 A C 2.081 179.695 177.584 0.050 0.000 1.157 324 A CA 0.820 52.836 52.037 -0.035 0.000 0.670 324 A CB -0.239 18.714 19.000 -0.079 0.000 0.804 324 A HN 0.369 nan 8.150 nan 0.000 0.453 325 Q N 0.422 120.129 119.800 -0.155 0.000 2.084 325 Q HA -0.206 4.129 4.340 -0.008 0.000 0.202 325 Q C 2.016 177.989 176.000 -0.045 0.000 0.978 325 Q CA 1.682 57.425 55.803 -0.099 0.000 0.844 325 Q CB -0.233 28.392 28.738 -0.188 0.000 0.898 325 Q HN 0.749 nan 8.270 nan 0.000 0.426 326 K N 0.543 120.910 120.400 -0.055 0.000 2.076 326 K HA 0.016 4.331 4.320 -0.008 0.000 0.204 326 K C 0.256 176.818 176.600 -0.064 0.000 1.051 326 K CA 0.659 56.912 56.287 -0.058 0.000 0.949 326 K CB -0.260 32.209 32.500 -0.052 0.000 0.726 326 K HN 0.098 nan 8.250 nan 0.000 0.443 327 N N 3.042 121.718 118.700 -0.040 0.000 2.414 327 N HA 0.146 4.881 4.740 -0.008 0.000 0.256 327 N C -2.246 173.233 175.510 -0.052 0.000 1.029 327 N CA -1.545 51.472 53.050 -0.053 0.000 0.948 327 N CB 1.528 39.998 38.487 -0.028 0.000 1.102 327 N HN -0.064 nan 8.380 nan 0.000 0.496 328 P HA -0.079 nan 4.420 nan 0.000 0.222 328 P C 1.472 178.660 177.300 -0.187 0.000 1.147 328 P CA 0.890 63.736 63.100 -0.424 0.000 0.790 328 P CB 0.476 31.603 31.700 -0.955 0.000 0.780 329 S N -0.504 115.140 115.700 -0.094 0.000 2.371 329 S HA -0.091 4.374 4.470 -0.008 0.000 0.224 329 S C 1.755 176.406 174.600 0.085 0.000 1.029 329 S CA 1.167 59.372 58.200 0.008 0.000 0.978 329 S CB -0.490 62.706 63.200 -0.006 0.000 0.833 329 S HN 0.048 nan 8.310 nan 0.000 0.466 330 K N -0.510 119.934 120.400 0.074 0.000 2.228 330 K HA 0.048 4.363 4.320 -0.008 0.000 0.202 330 K C 1.714 178.395 176.600 0.134 0.000 1.051 330 K CA 0.909 57.245 56.287 0.082 0.000 0.960 330 K CB -0.257 32.267 32.500 0.040 0.000 0.743 330 K HN 0.404 nan 8.250 nan 0.000 0.458 331 F N 1.694 121.671 119.950 0.045 0.000 2.186 331 F HA -0.150 4.372 4.527 -0.008 0.000 0.299 331 F C 1.800 177.722 175.800 0.203 0.000 1.090 331 F CA 1.139 59.212 58.000 0.122 0.000 1.307 331 F CB 0.007 39.100 39.000 0.156 0.000 1.019 331 F HN -0.097 nan 8.300 nan 0.000 0.489 332 L N 0.220 121.694 121.223 0.418 0.000 1.976 332 L HA -0.257 4.078 4.340 -0.008 0.000 0.209 332 L C 2.131 179.217 176.870 0.360 0.000 1.071 332 L CA 2.091 57.188 54.840 0.428 0.000 0.746 332 L CB -0.828 41.478 42.059 0.412 0.000 0.890 332 L HN 0.224 nan 8.230 nan 0.000 0.432 333 D N -0.558 119.985 120.400 0.238 0.000 2.310 333 D HA -0.218 4.417 4.640 -0.008 0.000 0.212 333 D C 2.033 178.363 176.300 0.050 0.000 0.965 333 D CA 0.648 54.711 54.000 0.105 0.000 0.879 333 D CB -0.301 40.539 40.800 0.065 0.000 0.921 333 D HN 0.363 nan 8.370 nan 0.000 0.510 334 L N -0.226 121.020 121.223 0.038 0.000 2.131 334 L HA 0.004 4.339 4.340 -0.008 0.000 0.206 334 L C 1.988 178.829 176.870 -0.049 0.000 1.087 334 L CA 0.643 55.469 54.840 -0.023 0.000 0.767 334 L CB -0.041 41.967 42.059 -0.085 0.000 0.917 334 L HN -0.055 nan 8.230 nan 0.000 0.441 335 V N 0.306 120.198 119.914 -0.036 0.000 2.594 335 V HA -0.276 3.839 4.120 -0.008 0.000 0.253 335 V C 2.574 178.706 176.094 0.064 0.000 1.069 335 V CA 1.780 64.085 62.300 0.009 0.000 1.082 335 V CB -0.581 31.305 31.823 0.105 0.000 0.680 335 V HN 0.457 nan 8.190 nan 0.000 0.469 336 K N -0.289 120.143 120.400 0.054 0.000 2.097 336 K HA -0.129 4.186 4.320 -0.008 0.000 0.206 336 K C 1.958 178.537 176.600 -0.034 0.000 1.049 336 K CA 1.285 57.541 56.287 -0.052 0.000 0.933 336 K CB -0.145 32.226 32.500 -0.215 0.000 0.717 336 K HN 0.355 nan 8.250 nan 0.000 0.442 337 I N 0.788 121.351 120.570 -0.011 0.000 2.286 337 I HA -0.207 3.959 4.170 -0.008 0.000 0.248 337 I C 2.257 178.372 176.117 -0.003 0.000 1.115 337 I CA 1.163 62.465 61.300 0.003 0.000 1.392 337 I CB -1.234 36.797 38.000 0.052 0.000 1.065 337 I HN -0.075 nan 8.210 nan 0.000 0.418 338 V N 1.305 121.215 119.914 -0.007 0.000 2.295 338 V HA -0.271 3.844 4.120 -0.008 0.000 0.246 338 V C 2.301 178.400 176.094 0.009 0.000 1.049 338 V CA 2.026 64.324 62.300 -0.002 0.000 1.024 338 V CB -0.722 31.096 31.823 -0.009 0.000 0.648 338 V HN 0.276 nan 8.190 nan 0.000 0.447 339 D N -0.133 120.274 120.400 0.011 0.000 2.104 339 D HA -0.187 4.449 4.640 -0.008 0.000 0.194 339 D C 1.981 178.282 176.300 0.001 0.000 0.994 339 D CA 1.645 55.653 54.000 0.013 0.000 0.830 339 D CB -0.387 40.427 40.800 0.023 0.000 0.959 339 D HN 0.444 nan 8.370 nan 0.000 0.452 340 D N -0.261 120.132 120.400 -0.012 0.000 2.104 340 D HA -0.120 4.516 4.640 -0.008 0.000 0.194 340 D C 2.107 178.403 176.300 -0.008 0.000 0.994 340 D CA 0.602 54.592 54.000 -0.018 0.000 0.830 340 D CB -0.091 40.690 40.800 -0.032 0.000 0.959 340 D HN -0.019 nan 8.370 nan 0.000 0.452 341 V N 0.420 120.333 119.914 -0.002 0.000 2.255 341 V HA -0.281 3.834 4.120 -0.008 0.000 0.247 341 V C 2.523 178.628 176.094 0.018 0.000 1.051 341 V CA 2.022 64.326 62.300 0.007 0.000 1.018 341 V CB -0.598 31.230 31.823 0.009 0.000 0.641 341 V HN 0.311 nan 8.190 nan 0.000 0.445 342 Q N -0.292 119.521 119.800 0.023 0.000 2.124 342 Q HA -0.213 4.123 4.340 -0.008 0.000 0.202 342 Q C 2.174 178.180 176.000 0.011 0.000 0.977 342 Q CA 1.582 57.399 55.803 0.023 0.000 0.850 342 Q CB -0.299 28.452 28.738 0.023 0.000 0.901 342 Q HN 0.614 nan 8.270 nan 0.000 0.429 343 N N 0.727 119.431 118.700 0.007 0.000 2.120 343 N HA -0.122 4.614 4.740 -0.008 0.000 0.188 343 N C 1.747 177.260 175.510 0.006 0.000 1.024 343 N CA 1.038 54.090 53.050 0.004 0.000 0.852 343 N CB -0.249 38.238 38.487 -0.001 0.000 1.003 343 N HN 0.219 nan 8.380 nan 0.000 0.424 344 L N 0.533 121.759 121.223 0.006 0.000 2.083 344 L HA -0.098 4.237 4.340 -0.008 0.000 0.209 344 L C 0.619 177.495 176.870 0.010 0.000 1.083 344 L CA 0.796 55.641 54.840 0.008 0.000 0.752 344 L CB -0.386 41.676 42.059 0.004 0.000 0.899 344 L HN 0.099 nan 8.230 nan 0.000 0.433 345 N N 1.073 119.777 118.700 0.008 0.000 2.482 345 N HA 0.076 4.812 4.740 -0.008 0.000 0.220 345 N C -0.435 175.074 175.510 -0.002 0.000 1.255 345 N CA 0.536 53.587 53.050 0.002 0.000 0.850 345 N CB 0.069 38.559 38.487 0.005 0.000 1.127 345 N HN 0.389 nan 8.380 nan 0.000 0.475 346 K N 0.104 120.507 120.400 0.005 0.000 2.532 346 K HA 0.348 4.663 4.320 -0.008 0.000 0.265 346 K C -0.337 176.271 176.600 0.013 0.000 0.948 346 K CA -0.863 55.427 56.287 0.005 0.000 0.842 346 K CB 2.591 35.092 32.500 0.002 0.000 1.392 346 K HN 0.086 nan 8.250 nan 0.000 0.436 347 R N 0.512 121.021 120.500 0.014 0.000 2.679 347 R HA 0.313 4.648 4.340 -0.008 0.000 0.269 347 R C 0.837 177.146 176.300 0.015 0.000 1.076 347 R CA 0.091 56.203 56.100 0.020 0.000 1.160 347 R CB 0.233 30.545 30.300 0.020 0.000 1.054 347 R HN 0.732 nan 8.270 nan 0.000 0.507 348 A N 1.525 124.355 122.820 0.017 0.000 1.986 348 A HA -0.264 4.052 4.320 -0.008 0.000 0.220 348 A C 1.669 179.258 177.584 0.008 0.000 1.171 348 A CA 1.984 54.028 52.037 0.012 0.000 0.640 348 A CB -0.714 18.293 19.000 0.012 0.000 0.811 348 A HN 0.983 nan 8.150 nan 0.000 0.451 349 D N 0.014 120.419 120.400 0.008 0.000 2.249 349 D HA -0.052 4.584 4.640 -0.008 0.000 0.205 349 D C 0.487 176.790 176.300 0.004 0.000 0.962 349 D CA 0.276 54.279 54.000 0.005 0.000 0.860 349 D CB -0.609 40.194 40.800 0.005 0.000 0.955 349 D HN 0.567 nan 8.370 nan 0.000 0.505 350 E N 0.190 120.392 120.200 0.004 0.000 2.437 350 E HA 0.076 4.422 4.350 -0.008 0.000 0.263 350 E C -0.271 176.331 176.600 0.002 0.000 1.030 350 E CA -0.569 55.833 56.400 0.002 0.000 0.934 350 E CB 0.794 30.494 29.700 0.001 0.000 0.943 350 E HN 0.088 nan 8.360 nan 0.000 0.444 351 L N 4.126 125.350 121.223 0.001 0.000 2.559 351 L HA -0.074 4.261 4.340 -0.008 0.000 0.274 351 L C 0.595 177.467 176.870 0.004 0.000 1.205 351 L CA 0.989 55.831 54.840 0.003 0.000 0.907 351 L CB -0.082 41.979 42.059 0.002 0.000 1.153 351 L HN 0.236 nan 8.230 nan 0.000 0.490 352 K N 2.474 122.877 120.400 0.006 0.000 2.270 352 K HA 0.204 4.520 4.320 -0.008 0.000 0.276 352 K C 0.208 176.815 176.600 0.011 0.000 1.023 352 K CA -0.297 55.995 56.287 0.008 0.000 0.955 352 K CB 0.738 33.243 32.500 0.008 0.000 0.975 352 K HN 0.525 nan 8.250 nan 0.000 0.471 353 S N 1.232 116.939 115.700 0.012 0.000 2.552 353 S HA -0.012 4.454 4.470 -0.008 0.000 0.289 353 S C 0.968 175.585 174.600 0.028 0.000 1.304 353 S CA 0.043 58.252 58.200 0.015 0.000 1.063 353 S CB 0.173 63.382 63.200 0.015 0.000 0.848 353 S HN 0.648 nan 8.310 nan 0.000 0.499 354 T N -0.274 114.295 114.554 0.024 0.000 3.296 354 T HA 0.216 4.562 4.350 -0.008 0.000 0.285 354 T C 0.897 175.609 174.700 0.020 0.000 1.014 354 T CA -0.624 61.497 62.100 0.034 0.000 0.920 354 T CB -0.119 68.760 68.868 0.018 0.000 1.143 354 T HN 0.414 nan 8.240 nan 0.000 0.522 355 N N 1.290 120.000 118.700 0.017 0.000 2.149 355 N HA -0.130 4.605 4.740 -0.008 0.000 0.188 355 N C 1.281 176.787 175.510 -0.006 0.000 1.019 355 N CA 1.398 54.433 53.050 -0.024 0.000 0.857 355 N CB -0.296 38.178 38.487 -0.021 0.000 0.997 355 N HN 0.583 nan 8.380 nan 0.000 0.426 356 Y N 1.941 122.218 120.300 -0.039 0.000 2.242 356 Y HA -0.132 4.414 4.550 -0.008 0.000 0.291 356 Y C 1.584 177.479 175.900 -0.010 0.000 1.137 356 Y CA 1.427 59.520 58.100 -0.012 0.000 1.181 356 Y CB -0.149 38.315 38.460 0.007 0.000 0.989 356 Y HN -0.077 nan 8.280 nan 0.000 0.527 357 D N -0.413 119.977 120.400 -0.017 0.000 2.149 357 D HA -0.086 4.549 4.640 -0.008 0.000 0.201 357 D C 2.177 178.397 176.300 -0.134 0.000 0.972 357 D CA 1.207 55.157 54.000 -0.084 0.000 0.835 357 D CB -0.122 40.689 40.800 0.019 0.000 0.966 357 D HN 0.329 nan 8.370 nan 0.000 0.476 358 R N -0.248 120.181 120.500 -0.119 0.000 2.093 358 R HA 0.047 4.383 4.340 -0.008 0.000 0.224 358 R C 1.907 178.081 176.300 -0.211 0.000 1.101 358 R CA 0.343 56.362 56.100 -0.134 0.000 0.979 358 R CB -0.065 30.170 30.300 -0.109 0.000 0.877 358 R HN 0.147 nan 8.270 nan 0.000 0.441 359 L N 1.007 122.057 121.223 -0.288 0.000 2.156 359 L HA -0.092 4.243 4.340 -0.008 0.000 0.208 359 L C 2.207 178.860 176.870 -0.362 0.000 1.095 359 L CA 1.126 55.707 54.840 -0.433 0.000 0.770 359 L CB -0.824 40.973 42.059 -0.437 0.000 0.914 359 L HN 0.285 nan 8.230 nan 0.000 0.439 360 L N 0.041 121.089 121.223 -0.293 0.000 2.046 360 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 360 L C 2.379 179.196 176.870 -0.089 0.000 1.077 360 L CA 1.808 56.529 54.840 -0.200 0.000 0.747 360 L CB -0.484 41.331 42.059 -0.407 0.000 0.896 360 L HN 0.258 nan 8.230 nan 0.000 0.432 361 E N 0.248 120.379 120.200 -0.116 0.000 2.051 361 E HA -0.287 4.058 4.350 -0.008 0.000 0.192 361 E C 2.135 178.706 176.600 -0.049 0.000 0.991 361 E CA 1.858 58.220 56.400 -0.065 0.000 0.799 361 E CB -0.114 29.546 29.700 -0.066 0.000 0.748 361 E HN 0.531 nan 8.360 nan 0.000 0.449 362 E N -0.898 119.236 120.200 -0.109 0.000 2.077 362 E HA -0.179 4.166 4.350 -0.008 0.000 0.193 362 E C 1.905 178.491 176.600 -0.024 0.000 0.989 362 E CA 1.104 57.439 56.400 -0.109 0.000 0.800 362 E CB -0.266 29.310 29.700 -0.206 0.000 0.746 362 E HN 0.395 nan 8.360 nan 0.000 0.452 363 F N -0.037 119.905 119.950 -0.014 0.000 2.186 363 F HA -0.166 4.357 4.527 -0.007 0.000 0.299 363 F C 2.203 177.995 175.800 -0.013 0.000 1.090 363 F CA -0.019 57.974 58.000 -0.011 0.000 1.307 363 F CB 0.071 39.061 39.000 -0.017 0.000 1.019 363 F HN 0.107 nan 8.300 nan 0.000 0.489 364 L N 0.460 121.783 121.223 0.167 0.000 2.027 364 L HA -0.207 4.129 4.340 -0.008 0.000 0.206 364 L C 2.055 178.964 176.870 0.065 0.000 1.074 364 L CA 1.855 56.748 54.840 0.087 0.000 0.745 364 L CB -0.481 41.607 42.059 0.048 0.000 0.898 364 L HN -0.071 nan 8.230 nan 0.000 0.433 365 K N -1.111 119.321 120.400 0.053 0.000 2.366 365 K HA 0.059 4.374 4.320 -0.008 0.000 0.198 365 K C 1.685 178.312 176.600 0.046 0.000 1.044 365 K CA 0.774 57.083 56.287 0.037 0.000 0.973 365 K CB -0.063 32.448 32.500 0.019 0.000 0.767 365 K HN 0.296 nan 8.250 nan 0.000 0.475 366 A N 0.352 123.218 122.820 0.077 0.000 2.275 366 A HA 0.230 4.545 4.320 -0.008 0.000 0.212 366 A C 1.379 179.008 177.584 0.074 0.000 1.201 366 A CA 0.579 52.666 52.037 0.084 0.000 0.843 366 A CB -0.208 18.870 19.000 0.131 0.000 0.873 366 A HN 0.338 nan 8.150 nan 0.000 0.492 367 G N -0.038 108.802 108.800 0.066 0.000 2.168 367 G HA2 -0.331 3.625 3.960 -0.008 0.000 0.257 367 G HA3 -0.331 3.625 3.960 -0.008 0.000 0.257 367 G C 0.850 175.766 174.900 0.026 0.000 0.997 367 G CA 0.963 46.087 45.100 0.040 0.000 0.708 367 G HN 0.559 nan 8.290 nan 0.000 0.520 368 K N -0.455 119.972 120.400 0.045 0.000 2.432 368 K HA 0.304 4.620 4.320 -0.008 0.000 0.196 368 K C 2.227 178.757 176.600 -0.117 0.000 1.038 368 K CA 1.345 57.608 56.287 -0.039 0.000 0.986 368 K CB 0.022 32.497 32.500 -0.041 0.000 0.782 368 K HN 0.797 nan 8.250 nan 0.000 0.485 369 I N -4.380 116.159 120.570 -0.051 0.000 4.866 369 I HA 0.203 4.369 4.170 -0.008 0.000 0.325 369 I C -0.401 175.711 176.117 -0.010 0.000 1.240 369 I CA -0.561 60.707 61.300 -0.053 0.000 1.355 369 I CB 0.360 38.327 38.000 -0.055 0.000 1.395 369 I HN -0.137 nan 8.210 nan 0.000 0.479 370 E N 0.000 120.208 120.200 0.014 0.000 2.725 370 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 370 E CA 0.000 56.410 56.400 0.017 0.000 0.976 370 E CB 0.000 29.705 29.700 0.008 0.000 0.812 370 E HN 0.000 nan 8.360 nan 0.000 0.440