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 3mpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE PALDLIRPSV TAMRVIASVN ADFARELKLP PHIRSLGLIS ADSDDVTYIA DATA SEQUENCE ADEATKQAMV EVVYGRSLXX XXXXXXXXXX XEVLIMLGGP NPAEVRAGLD DATA SEQUENCE AMIAHIENGA AFQWANDAQD TAFLAHVVSR TGSYLSSTAG ITLGDPMAYL DATA SEQUENCE VAPPLEATYG IDAALKSADV QLATYVPPPX XTNYSAAFLT GSQAACKAAC DATA SEQUENCE NAFTDAVLEI ARNPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.356 177.300 0.094 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 A N 0.078 122.965 122.820 0.112 0.000 1.909 3 A HA 0.325 4.644 4.320 -0.001 0.000 0.215 3 A C 0.701 178.399 177.584 0.190 0.000 1.392 3 A CA 1.497 53.608 52.037 0.124 0.000 0.599 3 A CB -0.887 18.167 19.000 0.091 0.000 1.029 3 A HN 0.146 nan 8.150 nan 0.000 0.480 4 L N 0.996 122.325 121.223 0.177 0.000 2.913 4 L HA 0.326 4.666 4.340 -0.001 0.000 0.283 4 L C -1.659 175.294 176.870 0.139 0.000 1.336 4 L CA -0.215 54.741 54.840 0.192 0.000 0.815 4 L CB 0.961 43.123 42.059 0.172 0.000 1.188 4 L HN 0.151 nan 8.230 nan 0.000 0.551 5 D N 1.136 121.650 120.400 0.190 0.000 2.312 5 D HA 0.257 4.896 4.640 -0.001 0.000 0.252 5 D C 0.504 176.874 176.300 0.117 0.000 1.150 5 D CA -0.329 53.768 54.000 0.162 0.000 0.870 5 D CB 1.404 42.330 40.800 0.210 0.000 1.153 5 D HN -0.097 nan 8.370 nan 0.000 0.457 6 L N 1.653 122.905 121.223 0.048 0.000 2.473 6 L HA 0.034 4.373 4.340 -0.001 0.000 0.280 6 L C 1.174 178.029 176.870 -0.024 0.000 1.266 6 L CA 0.731 55.564 54.840 -0.012 0.000 0.824 6 L CB 0.045 42.104 42.059 -0.001 0.000 1.091 6 L HN 0.478 nan 8.230 nan 0.000 0.534 7 I N 1.435 121.955 120.570 -0.082 0.000 2.998 7 I HA 0.102 4.272 4.170 -0.001 0.000 0.338 7 I C 0.247 176.329 176.117 -0.059 0.000 1.413 7 I CA -0.593 60.643 61.300 -0.106 0.000 0.880 7 I CB 0.010 37.853 38.000 -0.261 0.000 2.051 7 I HN 0.658 nan 8.210 nan 0.000 0.561 8 R N 1.563 122.047 120.500 -0.027 0.000 3.097 8 R HA -0.088 4.252 4.340 -0.001 0.000 0.253 8 R C -2.578 173.701 176.300 -0.035 0.000 0.766 8 R CA -0.493 55.591 56.100 -0.028 0.000 1.062 8 R CB -0.926 29.366 30.300 -0.014 0.000 0.935 8 R HN 0.107 nan 8.270 nan 0.000 0.388 9 P HA 0.300 nan 4.420 nan 0.000 0.284 9 P C -0.957 176.321 177.300 -0.037 0.000 1.292 9 P CA -0.789 62.284 63.100 -0.044 0.000 0.800 9 P CB 1.551 33.224 31.700 -0.045 0.000 1.188 10 S N -2.089 113.590 115.700 -0.035 0.000 2.570 10 S HA 0.490 4.959 4.470 -0.001 0.000 0.270 10 S C -1.166 173.419 174.600 -0.024 0.000 1.149 10 S CA -0.765 57.419 58.200 -0.026 0.000 0.837 10 S CB 0.712 63.901 63.200 -0.019 0.000 1.124 10 S HN 0.094 nan 8.310 nan 0.000 0.465 11 V N 2.735 122.638 119.914 -0.018 0.000 2.383 11 V HA 0.447 4.566 4.120 -0.001 0.000 0.275 11 V C 1.633 177.722 176.094 -0.008 0.000 1.036 11 V CA 0.356 62.648 62.300 -0.013 0.000 0.889 11 V CB 0.723 32.539 31.823 -0.011 0.000 0.985 11 V HN 1.206 nan 8.190 nan 0.000 0.459 12 T N 2.358 116.909 114.554 -0.006 0.000 3.033 12 T HA 0.446 4.795 4.350 -0.001 0.000 0.248 12 T C 0.562 175.263 174.700 0.001 0.000 1.040 12 T CA 0.673 62.772 62.100 -0.002 0.000 1.133 12 T CB 0.415 69.283 68.868 -0.001 0.000 0.895 12 T HN 0.848 nan 8.240 nan 0.000 0.465 13 A N 0.378 123.200 122.820 0.003 0.000 2.569 13 A HA 0.864 5.183 4.320 -0.001 0.000 0.290 13 A C -1.105 176.482 177.584 0.004 0.000 1.136 13 A CA -1.075 50.965 52.037 0.005 0.000 0.710 13 A CB 1.773 20.778 19.000 0.008 0.000 1.303 13 A HN 0.551 nan 8.150 nan 0.000 0.413 14 M N -0.113 119.490 119.600 0.004 0.000 2.490 14 M HA 0.700 5.180 4.480 -0.001 0.000 0.286 14 M C -1.709 174.593 176.300 0.003 0.000 1.185 14 M CA -0.291 55.011 55.300 0.003 0.000 0.912 14 M CB 2.035 34.636 32.600 0.001 0.000 1.744 14 M HN 0.846 nan 8.290 nan 0.000 0.494 15 R N 1.847 122.348 120.500 0.002 0.000 2.764 15 R HA 0.579 4.918 4.340 -0.001 0.000 0.250 15 R C -2.269 174.031 176.300 0.000 0.000 1.122 15 R CA -0.465 55.636 56.100 0.003 0.000 1.022 15 R CB 2.116 32.420 30.300 0.006 0.000 1.266 15 R HN 0.480 nan 8.270 nan 0.000 0.454 16 V N 5.259 125.174 119.914 0.001 0.000 2.539 16 V HA 0.509 4.629 4.120 -0.001 0.000 0.292 16 V C 0.168 176.263 176.094 0.003 0.000 1.045 16 V CA -0.474 61.825 62.300 -0.001 0.000 0.945 16 V CB 1.674 33.497 31.823 -0.001 0.000 0.993 16 V HN 0.624 nan 8.190 nan 0.000 0.464 17 I N 4.260 124.830 120.570 0.001 0.000 2.388 17 I HA 0.292 4.461 4.170 -0.001 0.000 0.281 17 I C 1.332 177.451 176.117 0.004 0.000 1.046 17 I CA -0.289 61.016 61.300 0.009 0.000 1.187 17 I CB 1.450 39.458 38.000 0.013 0.000 1.351 17 I HN 0.783 nan 8.210 nan 0.000 0.472 18 A N 3.760 126.584 122.820 0.006 0.000 2.024 18 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 18 A C 1.198 178.785 177.584 0.005 0.000 1.164 18 A CA 1.291 53.331 52.037 0.005 0.000 0.643 18 A CB 0.001 19.005 19.000 0.005 0.000 0.806 18 A HN 0.533 nan 8.150 nan 0.000 0.451 19 S N -0.485 115.221 115.700 0.011 0.000 2.423 19 S HA 0.410 4.879 4.470 -0.001 0.000 0.213 19 S C -0.515 174.100 174.600 0.024 0.000 1.131 19 S CA -0.276 57.932 58.200 0.013 0.000 1.155 19 S CB 0.722 63.929 63.200 0.012 0.000 1.202 19 S HN 0.861 nan 8.310 nan 0.000 0.441 20 V N 2.904 122.830 119.914 0.021 0.000 2.655 20 V HA 0.440 4.560 4.120 -0.001 0.000 0.300 20 V C 0.634 176.768 176.094 0.066 0.000 1.044 20 V CA -0.643 61.685 62.300 0.047 0.000 1.095 20 V CB 0.169 31.989 31.823 -0.006 0.000 0.952 20 V HN 0.759 nan 8.190 nan 0.000 0.485 21 N N 3.447 122.217 118.700 0.116 0.000 2.232 21 N HA 0.051 4.791 4.740 -0.001 0.000 0.251 21 N C 1.184 176.747 175.510 0.088 0.000 1.242 21 N CA 0.945 54.055 53.050 0.100 0.000 0.837 21 N CB 1.141 39.702 38.487 0.123 0.000 1.079 21 N HN 1.046 nan 8.380 nan 0.000 0.461 22 A N 3.201 126.053 122.820 0.053 0.000 1.870 22 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 22 A C 1.794 179.416 177.584 0.063 0.000 1.224 22 A CA 2.402 54.463 52.037 0.041 0.000 0.650 22 A CB -1.115 17.900 19.000 0.025 0.000 0.836 22 A HN 0.882 nan 8.150 nan 0.000 0.454 23 D N -2.469 117.972 120.400 0.067 0.000 2.219 23 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 23 D C 1.591 177.987 176.300 0.161 0.000 0.970 23 D CA 0.712 54.756 54.000 0.073 0.000 0.851 23 D CB -0.111 40.706 40.800 0.029 0.000 0.943 23 D HN 0.319 nan 8.370 nan 0.000 0.488 24 F N 1.143 121.081 119.950 -0.019 0.000 2.128 24 F HA 0.098 4.624 4.527 -0.001 0.000 0.295 24 F C 2.275 178.060 175.800 -0.025 0.000 1.100 24 F CA 1.006 58.992 58.000 -0.023 0.000 1.260 24 F CB -1.026 37.957 39.000 -0.028 0.000 1.009 24 F HN -0.026 nan 8.300 nan 0.000 0.476 25 A N 0.782 123.658 122.820 0.094 0.000 1.927 25 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 25 A C 2.427 180.002 177.584 -0.014 0.000 1.185 25 A CA 1.926 53.943 52.037 -0.034 0.000 0.639 25 A CB -0.679 18.308 19.000 -0.022 0.000 0.820 25 A HN 0.414 nan 8.150 nan 0.000 0.451 26 R N -1.127 119.397 120.500 0.040 0.000 2.089 26 R HA -0.086 4.253 4.340 -0.001 0.000 0.222 26 R C 2.172 178.504 176.300 0.052 0.000 1.151 26 R CA 1.062 57.182 56.100 0.034 0.000 0.908 26 R CB -0.658 29.667 30.300 0.041 0.000 0.813 26 R HN 0.466 nan 8.270 nan 0.000 0.440 27 E N 1.242 121.504 120.200 0.104 0.000 2.136 27 E HA -0.249 4.100 4.350 -0.001 0.000 0.208 27 E C 2.033 178.683 176.600 0.084 0.000 1.035 27 E CA 1.452 57.922 56.400 0.116 0.000 0.838 27 E CB -0.324 29.488 29.700 0.186 0.000 0.748 27 E HN 0.308 nan 8.360 nan 0.000 0.459 28 L N 0.275 121.527 121.223 0.048 0.000 2.349 28 L HA -0.140 4.199 4.340 -0.001 0.000 0.220 28 L C 0.464 177.307 176.870 -0.044 0.000 1.130 28 L CA 0.879 55.672 54.840 -0.079 0.000 0.791 28 L CB -0.212 41.659 42.059 -0.313 0.000 0.918 28 L HN 0.164 nan 8.230 nan 0.000 0.444 29 K N 0.899 121.287 120.400 -0.020 0.000 3.851 29 K HA -0.144 4.175 4.320 -0.001 0.000 0.284 29 K C -0.747 175.829 176.600 -0.040 0.000 1.048 29 K CA 0.344 56.621 56.287 -0.016 0.000 0.862 29 K CB -1.562 30.940 32.500 0.004 0.000 1.439 29 K HN 0.231 nan 8.250 nan 0.000 0.446 30 L N 2.147 123.333 121.223 -0.062 0.000 2.298 30 L HA 0.345 4.685 4.340 -0.001 0.000 0.284 30 L C -1.842 174.942 176.870 -0.144 0.000 1.013 30 L CA -2.026 52.758 54.840 -0.093 0.000 0.824 30 L CB 1.441 43.437 42.059 -0.105 0.000 1.221 30 L HN 0.018 nan 8.230 nan 0.000 0.418 31 P HA -0.040 nan 4.420 nan 0.000 0.264 31 P C -1.994 174.984 177.300 -0.536 0.000 1.173 31 P CA -0.629 62.209 63.100 -0.436 0.000 0.761 31 P CB 0.141 31.544 31.700 -0.494 0.000 0.794 32 P HA -0.210 nan 4.420 nan 0.000 0.217 32 P C 1.239 178.393 177.300 -0.243 0.000 1.151 32 P CA 1.607 64.529 63.100 -0.297 0.000 0.849 32 P CB -0.385 31.236 31.700 -0.133 0.000 0.787 33 H N -2.162 116.906 119.070 -0.003 0.000 2.521 33 H HA 0.050 4.606 4.556 -0.001 0.000 0.286 33 H C 0.923 176.247 175.328 -0.007 0.000 1.034 33 H CA 0.460 56.506 56.048 -0.004 0.000 1.278 33 H CB -0.761 28.999 29.762 -0.003 0.000 1.386 33 H HN 0.218 nan 8.280 nan 0.000 0.567 34 I N 2.082 122.610 120.570 -0.070 0.000 2.306 34 I HA 0.118 4.287 4.170 -0.001 0.000 0.288 34 I C 0.643 176.732 176.117 -0.046 0.000 1.036 34 I CA -0.131 61.150 61.300 -0.032 0.000 1.221 34 I CB 1.071 39.044 38.000 -0.046 0.000 1.385 34 I HN -0.081 nan 8.210 nan 0.000 0.472 35 R N 2.239 122.727 120.500 -0.020 0.000 2.419 35 R HA 0.282 4.621 4.340 -0.001 0.000 0.235 35 R C 0.254 176.544 176.300 -0.016 0.000 0.899 35 R CA 0.133 56.221 56.100 -0.019 0.000 1.048 35 R CB 0.692 30.988 30.300 -0.007 0.000 1.182 35 R HN 0.403 nan 8.270 nan 0.000 0.544 36 S N -0.129 115.563 115.700 -0.013 0.000 2.687 36 S HA 0.624 5.093 4.470 -0.001 0.000 0.283 36 S C -1.239 173.345 174.600 -0.026 0.000 1.170 36 S CA -0.371 57.821 58.200 -0.013 0.000 1.008 36 S CB 1.226 64.423 63.200 -0.005 0.000 1.026 36 S HN -0.027 nan 8.310 nan 0.000 0.541 37 L N 0.925 122.132 121.223 -0.027 0.000 2.472 37 L HA 0.670 5.009 4.340 -0.001 0.000 0.260 37 L C -0.200 176.653 176.870 -0.029 0.000 0.963 37 L CA -0.060 54.755 54.840 -0.041 0.000 0.829 37 L CB 1.894 43.915 42.059 -0.064 0.000 1.348 37 L HN 0.758 nan 8.230 nan 0.000 0.408 38 G N 3.789 112.571 108.800 -0.030 0.000 2.487 38 G HA2 0.603 4.562 3.960 -0.001 0.000 0.314 38 G HA3 0.603 4.562 3.960 -0.001 0.000 0.314 38 G C -1.285 173.602 174.900 -0.022 0.000 1.267 38 G CA -0.448 44.639 45.100 -0.021 0.000 0.937 38 G HN 0.452 nan 8.290 nan 0.000 0.481 39 L N 3.093 124.306 121.223 -0.016 0.000 2.257 39 L HA 0.494 4.833 4.340 -0.001 0.000 0.290 39 L C -0.443 176.428 176.870 0.002 0.000 1.044 39 L CA -0.770 54.064 54.840 -0.009 0.000 0.810 39 L CB 1.407 43.460 42.059 -0.010 0.000 1.193 39 L HN 0.383 nan 8.230 nan 0.000 0.425 40 I N 3.261 123.838 120.570 0.012 0.000 2.474 40 I HA 0.516 4.686 4.170 -0.001 0.000 0.294 40 I C -0.009 176.124 176.117 0.026 0.000 1.005 40 I CA 0.186 61.494 61.300 0.013 0.000 1.113 40 I CB 1.991 39.994 38.000 0.006 0.000 1.289 40 I HN 0.642 nan 8.210 nan 0.000 0.436 41 S N 5.802 121.513 115.700 0.018 0.000 2.634 41 S HA 1.042 5.511 4.470 -0.001 0.000 0.296 41 S C -0.632 173.969 174.600 0.002 0.000 1.104 41 S CA -0.208 58.004 58.200 0.020 0.000 0.920 41 S CB 1.850 65.064 63.200 0.025 0.000 1.111 41 S HN 1.193 nan 8.310 nan 0.000 0.493 42 A N 0.431 123.247 122.820 -0.007 0.000 2.493 42 A HA 0.695 5.014 4.320 -0.001 0.000 0.300 42 A C -0.747 176.816 177.584 -0.035 0.000 1.152 42 A CA -0.583 51.440 52.037 -0.024 0.000 0.643 42 A CB 0.057 19.036 19.000 -0.035 0.000 1.316 42 A HN 0.709 nan 8.150 nan 0.000 0.469 43 D N 0.124 120.495 120.400 -0.049 0.000 2.805 43 D HA 0.141 4.780 4.640 -0.001 0.000 0.271 43 D C 0.600 176.846 176.300 -0.090 0.000 1.166 43 D CA 0.802 54.766 54.000 -0.060 0.000 1.004 43 D CB -0.493 40.269 40.800 -0.062 0.000 1.136 43 D HN 0.319 nan 8.370 nan 0.000 0.444 44 S N 1.327 116.970 115.700 -0.094 0.000 2.549 44 S HA 0.025 4.495 4.470 -0.001 0.000 0.283 44 S C 0.775 175.299 174.600 -0.127 0.000 1.320 44 S CA -0.386 57.758 58.200 -0.094 0.000 1.058 44 S CB 1.115 64.325 63.200 0.018 0.000 0.882 44 S HN 0.091 nan 8.310 nan 0.000 0.498 45 D N 2.839 123.140 120.400 -0.166 0.000 2.113 45 D HA -0.096 4.544 4.640 -0.001 0.000 0.206 45 D C 1.205 177.186 176.300 -0.531 0.000 0.979 45 D CA 0.829 54.576 54.000 -0.421 0.000 0.862 45 D CB -0.328 40.266 40.800 -0.344 0.000 1.013 45 D HN 0.556 nan 8.370 nan 0.000 0.455 46 D N 1.069 121.356 120.400 -0.188 0.000 2.172 46 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 46 D C 2.173 178.321 176.300 -0.252 0.000 0.999 46 D CA 0.686 54.646 54.000 -0.067 0.000 0.856 46 D CB -0.166 40.556 40.800 -0.130 0.000 0.934 46 D HN 0.068 nan 8.370 nan 0.000 0.453 47 V N 0.900 120.692 119.914 -0.205 0.000 3.141 47 V HA -0.123 3.997 4.120 -0.001 0.000 0.265 47 V C 2.249 178.270 176.094 -0.122 0.000 1.126 47 V CA 1.405 63.585 62.300 -0.200 0.000 1.141 47 V CB -0.262 31.482 31.823 -0.133 0.000 0.743 47 V HN 0.216 nan 8.190 nan 0.000 0.492 48 T N -1.603 112.881 114.554 -0.118 0.000 2.904 48 T HA -0.009 4.340 4.350 -0.001 0.000 0.243 48 T C 1.683 176.450 174.700 0.111 0.000 1.024 48 T CA 0.769 62.838 62.100 -0.051 0.000 1.158 48 T CB -0.353 68.458 68.868 -0.095 0.000 0.867 48 T HN 0.375 nan 8.240 nan 0.000 0.429 49 Y N 1.309 121.645 120.300 0.060 0.000 2.185 49 Y HA -0.297 4.252 4.550 -0.001 0.000 0.268 49 Y C 2.209 178.218 175.900 0.180 0.000 1.281 49 Y CA 0.854 59.094 58.100 0.235 0.000 1.101 49 Y CB -0.718 37.968 38.460 0.377 0.000 0.914 49 Y HN 0.195 nan 8.280 nan 0.000 0.517 50 I N -0.674 120.011 120.570 0.191 0.000 3.291 50 I HA -0.162 4.008 4.170 -0.001 0.000 0.279 50 I C 2.130 178.245 176.117 -0.004 0.000 1.294 50 I CA 0.528 61.859 61.300 0.051 0.000 1.428 50 I CB -0.207 37.720 38.000 -0.122 0.000 1.070 50 I HN 0.214 nan 8.210 nan 0.000 0.478 51 A N 0.561 123.379 122.820 -0.002 0.000 1.909 51 A HA 0.236 4.555 4.320 -0.001 0.000 0.209 51 A C 2.529 180.069 177.584 -0.073 0.000 1.247 51 A CA 0.830 52.844 52.037 -0.038 0.000 0.660 51 A CB -0.792 18.202 19.000 -0.009 0.000 0.910 51 A HN 0.273 nan 8.150 nan 0.000 0.465 52 A N 0.693 123.456 122.820 -0.095 0.000 1.894 52 A HA -0.373 3.946 4.320 -0.001 0.000 0.220 52 A C 1.795 179.275 177.584 -0.174 0.000 1.237 52 A CA 2.804 54.705 52.037 -0.225 0.000 0.660 52 A CB -1.198 17.484 19.000 -0.530 0.000 0.835 52 A HN 0.544 nan 8.150 nan 0.000 0.461 53 D N -0.953 119.419 120.400 -0.047 0.000 2.126 53 D HA -0.223 4.416 4.640 -0.001 0.000 0.190 53 D C 1.873 178.148 176.300 -0.041 0.000 1.001 53 D CA 1.932 55.979 54.000 0.078 0.000 0.841 53 D CB -0.213 40.688 40.800 0.168 0.000 0.949 53 D HN 0.571 nan 8.370 nan 0.000 0.446 54 E N -1.319 118.809 120.200 -0.120 0.000 2.482 54 E HA 0.096 4.445 4.350 -0.001 0.000 0.196 54 E C 1.343 177.807 176.600 -0.227 0.000 1.047 54 E CA 0.786 57.035 56.400 -0.251 0.000 0.869 54 E CB -0.064 29.311 29.700 -0.541 0.000 0.836 54 E HN 0.325 nan 8.360 nan 0.000 0.520 55 A N -0.509 122.227 122.820 -0.140 0.000 2.169 55 A HA 0.005 4.324 4.320 -0.001 0.000 0.210 55 A C 2.088 179.635 177.584 -0.062 0.000 1.168 55 A CA 0.789 52.771 52.037 -0.091 0.000 0.813 55 A CB -0.575 18.389 19.000 -0.061 0.000 0.861 55 A HN 0.340 nan 8.150 nan 0.000 0.481 56 T N -1.419 113.101 114.554 -0.056 0.000 3.139 56 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 56 T C 0.999 175.684 174.700 -0.026 0.000 1.164 56 T CA 1.495 63.579 62.100 -0.027 0.000 1.075 56 T CB -0.483 68.387 68.868 0.004 0.000 0.904 56 T HN 0.541 nan 8.240 nan 0.000 0.540 57 K N -0.580 119.793 120.400 -0.044 0.000 2.438 57 K HA 0.256 4.575 4.320 -0.001 0.000 0.206 57 K C 1.429 178.011 176.600 -0.031 0.000 1.081 57 K CA -0.229 56.036 56.287 -0.037 0.000 1.053 57 K CB 0.647 33.118 32.500 -0.048 0.000 0.908 57 K HN 0.257 nan 8.250 nan 0.000 0.556 58 Q N -0.271 119.510 119.800 -0.031 0.000 2.254 58 Q HA 0.279 4.619 4.340 -0.001 0.000 0.259 58 Q C 0.026 176.020 176.000 -0.010 0.000 0.815 58 Q CA 0.208 56.001 55.803 -0.017 0.000 0.961 58 Q CB 1.923 30.652 28.738 -0.015 0.000 1.140 58 Q HN 0.167 nan 8.270 nan 0.000 0.502 59 A N 0.642 123.453 122.820 -0.014 0.000 2.475 59 A HA 0.637 4.956 4.320 -0.001 0.000 0.301 59 A C -0.840 176.739 177.584 -0.009 0.000 1.059 59 A CA -0.632 51.400 52.037 -0.008 0.000 0.710 59 A CB 1.183 20.179 19.000 -0.007 0.000 1.288 59 A HN 0.185 nan 8.150 nan 0.000 0.408 60 M N 2.793 122.390 119.600 -0.005 0.000 2.922 60 M HA 0.317 4.796 4.480 -0.001 0.000 0.294 60 M C -0.309 175.993 176.300 0.002 0.000 1.556 60 M CA 0.306 55.605 55.300 -0.002 0.000 1.568 60 M CB -0.824 31.776 32.600 -0.001 0.000 1.462 60 M HN 0.797 nan 8.290 nan 0.000 0.489 61 V N 0.387 120.301 119.914 -0.000 0.000 3.182 61 V HA 0.899 5.018 4.120 -0.001 0.000 0.308 61 V C -1.351 174.745 176.094 0.005 0.000 1.240 61 V CA -0.807 61.493 62.300 0.001 0.000 1.063 61 V CB 2.422 34.237 31.823 -0.012 0.000 1.076 61 V HN 0.542 nan 8.190 nan 0.000 0.446 62 E N -0.100 120.103 120.200 0.005 0.000 2.412 62 E HA 0.620 4.969 4.350 -0.001 0.000 0.279 62 E C -1.601 174.996 176.600 -0.005 0.000 0.984 62 E CA -0.606 55.802 56.400 0.013 0.000 0.788 62 E CB 2.433 32.157 29.700 0.040 0.000 1.277 62 E HN 0.864 nan 8.360 nan 0.000 0.455 63 V N 3.897 123.802 119.914 -0.014 0.000 2.370 63 V HA 0.083 4.202 4.120 -0.001 0.000 0.257 63 V C 1.159 177.277 176.094 0.039 0.000 1.064 63 V CA -0.200 62.064 62.300 -0.060 0.000 0.975 63 V CB 0.566 32.228 31.823 -0.269 0.000 1.067 63 V HN 0.679 nan 8.190 nan 0.000 0.485 64 V N 4.747 124.688 119.914 0.045 0.000 3.078 64 V HA -0.020 4.099 4.120 -0.001 0.000 0.265 64 V C 0.304 176.501 176.094 0.172 0.000 1.122 64 V CA 1.453 63.797 62.300 0.073 0.000 1.141 64 V CB -1.276 30.561 31.823 0.024 0.000 0.735 64 V HN 0.894 nan 8.190 nan 0.000 0.498 65 Y N -2.208 118.087 120.300 -0.008 0.000 2.889 65 Y HA 0.508 5.057 4.550 -0.001 0.000 0.379 65 Y C -0.534 175.380 175.900 0.025 0.000 1.179 65 Y CA -0.345 57.763 58.100 0.013 0.000 1.178 65 Y CB 0.922 39.376 38.460 -0.010 0.000 1.460 65 Y HN -0.064 nan 8.280 nan 0.000 0.472 66 G N 3.790 112.217 108.800 -0.621 0.000 1.980 66 G HA2 0.481 4.441 3.960 -0.001 0.000 0.198 66 G HA3 0.481 4.441 3.960 -0.001 0.000 0.198 66 G C -2.166 172.618 174.900 -0.194 0.000 1.587 66 G CA -0.928 44.067 45.100 -0.175 0.000 0.975 66 G HN 0.643 nan 8.290 nan 0.000 0.682 67 R N 0.482 120.950 120.500 -0.053 0.000 2.795 67 R HA 0.765 5.104 4.340 -0.001 0.000 0.268 67 R C -0.568 175.843 176.300 0.184 0.000 1.041 67 R CA -1.062 55.100 56.100 0.103 0.000 0.927 67 R CB 1.562 31.823 30.300 -0.065 0.000 1.235 67 R HN 0.411 nan 8.270 nan 0.000 0.463 68 S N 1.381 117.179 115.700 0.165 0.000 2.475 68 S HA 0.416 4.885 4.470 -0.001 0.000 0.281 68 S C 0.050 174.703 174.600 0.089 0.000 1.198 68 S CA -0.638 57.623 58.200 0.101 0.000 1.063 68 S CB 0.403 63.669 63.200 0.109 0.000 0.972 68 S HN 0.247 nan 8.310 nan 0.000 0.486 84 V N 0.428 120.347 119.914 0.007 0.000 3.096 84 V HA 0.643 4.762 4.120 -0.001 0.000 0.310 84 V C -1.137 175.007 176.094 0.084 0.000 1.438 84 V CA -0.930 61.387 62.300 0.027 0.000 1.042 84 V CB 2.597 34.392 31.823 -0.046 0.000 1.069 84 V HN 0.097 nan 8.190 nan 0.000 0.470 85 L N 1.358 122.665 121.223 0.141 0.000 2.735 85 L HA 0.526 4.865 4.340 -0.001 0.000 0.258 85 L C -2.369 174.665 176.870 0.272 0.000 0.920 85 L CA -0.302 54.658 54.840 0.200 0.000 0.958 85 L CB 1.875 44.100 42.059 0.276 0.000 1.499 85 L HN 0.575 nan 8.230 nan 0.000 0.441 86 I N 5.017 125.706 120.570 0.198 0.000 2.529 86 I HA 0.336 4.505 4.170 -0.001 0.000 0.284 86 I C -0.571 175.618 176.117 0.119 0.000 1.088 86 I CA -0.306 61.097 61.300 0.171 0.000 1.062 86 I CB 2.056 40.090 38.000 0.057 0.000 1.218 86 I HN 0.681 nan 8.210 nan 0.000 0.442 87 M N 6.945 126.639 119.600 0.156 0.000 2.063 87 M HA 0.401 4.880 4.480 -0.001 0.000 0.348 87 M C -0.472 175.831 176.300 0.006 0.000 1.180 87 M CA -0.364 54.951 55.300 0.025 0.000 1.059 87 M CB 1.091 33.656 32.600 -0.059 0.000 1.544 87 M HN 0.306 nan 8.290 nan 0.000 0.447 88 L N 2.979 124.191 121.223 -0.019 0.000 2.265 88 L HA 0.489 4.828 4.340 -0.001 0.000 0.288 88 L C 0.716 177.570 176.870 -0.027 0.000 1.058 88 L CA -0.420 54.403 54.840 -0.029 0.000 0.809 88 L CB 1.069 43.108 42.059 -0.033 0.000 1.179 88 L HN 0.736 nan 8.230 nan 0.000 0.429 89 G N 2.038 110.826 108.800 -0.019 0.000 2.356 89 G HA2 0.630 4.589 3.960 -0.001 0.000 0.298 89 G HA3 0.630 4.589 3.960 -0.001 0.000 0.298 89 G C -0.306 174.593 174.900 -0.001 0.000 1.145 89 G CA -0.126 44.964 45.100 -0.017 0.000 0.850 89 G HN 0.768 nan 8.290 nan 0.000 0.487 90 G N 1.682 110.482 108.800 -0.000 0.000 2.660 90 G HA2 0.688 4.647 3.960 -0.001 0.000 0.290 90 G HA3 0.688 4.647 3.960 -0.001 0.000 0.290 90 G C -2.160 172.750 174.900 0.017 0.000 1.432 90 G CA -0.774 44.334 45.100 0.013 0.000 0.807 90 G HN 0.314 nan 8.290 nan 0.000 0.485 91 P HA -0.041 nan 4.420 nan 0.000 0.210 91 P C 0.303 177.613 177.300 0.018 0.000 1.192 91 P CA 0.920 64.038 63.100 0.031 0.000 0.913 91 P CB -0.032 31.688 31.700 0.032 0.000 0.774 92 N N -1.226 117.481 118.700 0.013 0.000 2.502 92 N HA 0.187 4.926 4.740 -0.001 0.000 0.280 92 N C -2.326 173.187 175.510 0.005 0.000 1.223 92 N CA -1.894 51.160 53.050 0.008 0.000 0.966 92 N CB 0.112 38.604 38.487 0.007 0.000 1.203 92 N HN -0.156 nan 8.380 nan 0.000 0.565 93 P HA 0.024 nan 4.420 nan 0.000 0.219 93 P C 1.088 178.389 177.300 0.001 0.000 1.150 93 P CA 1.477 64.578 63.100 0.001 0.000 0.814 93 P CB -0.057 31.643 31.700 0.001 0.000 0.787 94 A N -0.214 122.608 122.820 0.002 0.000 2.121 94 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 94 A C 2.095 179.680 177.584 0.001 0.000 1.154 94 A CA 1.375 53.413 52.037 0.002 0.000 0.679 94 A CB -0.773 18.228 19.000 0.002 0.000 0.795 94 A HN 0.037 nan 8.150 nan 0.000 0.458 95 E N -0.619 119.582 120.200 0.002 0.000 2.340 95 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 95 E C 2.151 178.750 176.600 -0.001 0.000 0.996 95 E CA 1.217 57.617 56.400 0.001 0.000 0.869 95 E CB 0.124 29.826 29.700 0.003 0.000 0.835 95 E HN 0.565 nan 8.360 nan 0.000 0.493 96 V N -0.937 118.976 119.914 -0.002 0.000 2.878 96 V HA 0.046 4.165 4.120 -0.001 0.000 0.250 96 V C 2.049 178.140 176.094 -0.005 0.000 1.075 96 V CA 0.427 62.724 62.300 -0.006 0.000 1.096 96 V CB -0.052 31.766 31.823 -0.008 0.000 0.724 96 V HN -0.025 nan 8.190 nan 0.000 0.467 97 R N 1.635 122.134 120.500 -0.003 0.000 2.103 97 R HA -0.061 4.278 4.340 -0.001 0.000 0.234 97 R C 2.591 178.891 176.300 0.000 0.000 1.132 97 R CA 2.071 58.170 56.100 -0.001 0.000 0.925 97 R CB -1.513 28.788 30.300 0.000 0.000 0.842 97 R HN 0.620 nan 8.270 nan 0.000 0.430 98 A N 0.604 123.425 122.820 0.001 0.000 2.032 98 A HA -0.125 4.194 4.320 -0.001 0.000 0.221 98 A C 2.374 179.961 177.584 0.004 0.000 1.165 98 A CA 2.026 54.066 52.037 0.004 0.000 0.645 98 A CB -0.975 18.027 19.000 0.003 0.000 0.807 98 A HN 0.515 nan 8.150 nan 0.000 0.453 99 G N -0.333 108.466 108.800 -0.002 0.000 2.404 99 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.214 99 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.214 99 G C 1.551 176.447 174.900 -0.007 0.000 1.189 99 G CA 0.870 45.964 45.100 -0.009 0.000 0.789 99 G HN 0.412 nan 8.290 nan 0.000 0.533 100 L N 0.598 121.818 121.223 -0.006 0.000 1.989 100 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 100 L C 2.451 179.324 176.870 0.005 0.000 1.071 100 L CA 1.407 56.245 54.840 -0.003 0.000 0.749 100 L CB -0.542 41.514 42.059 -0.004 0.000 0.890 100 L HN 0.120 nan 8.230 nan 0.000 0.431 101 D N -0.120 120.284 120.400 0.007 0.000 2.357 101 D HA -0.171 4.468 4.640 -0.001 0.000 0.216 101 D C 1.788 178.104 176.300 0.026 0.000 0.973 101 D CA 1.237 55.244 54.000 0.011 0.000 0.912 101 D CB 0.069 40.874 40.800 0.008 0.000 0.900 101 D HN 0.396 nan 8.370 nan 0.000 0.501 102 A N -0.656 122.187 122.820 0.039 0.000 2.035 102 A HA 0.114 4.433 4.320 -0.001 0.000 0.208 102 A C 2.092 179.754 177.584 0.129 0.000 1.206 102 A CA 0.023 52.117 52.037 0.096 0.000 0.773 102 A CB -0.089 18.955 19.000 0.074 0.000 0.878 102 A HN 0.041 nan 8.150 nan 0.000 0.469 103 M N -0.299 119.332 119.600 0.052 0.000 2.065 103 M HA -0.156 4.323 4.480 -0.001 0.000 0.259 103 M C 2.091 178.416 176.300 0.041 0.000 1.071 103 M CA 1.768 57.088 55.300 0.033 0.000 1.109 103 M CB -0.686 31.913 32.600 -0.003 0.000 1.313 103 M HN 0.413 nan 8.290 nan 0.000 0.408 104 I N 0.528 121.110 120.570 0.020 0.000 2.065 104 I HA -0.368 3.801 4.170 -0.001 0.000 0.236 104 I C 2.677 178.793 176.117 -0.003 0.000 1.028 104 I CA 1.929 63.231 61.300 0.004 0.000 1.299 104 I CB -0.686 37.313 38.000 -0.002 0.000 1.015 104 I HN 0.322 nan 8.210 nan 0.000 0.396 105 A N -0.583 122.237 122.820 -0.001 0.000 1.958 105 A HA -0.282 4.037 4.320 -0.001 0.000 0.221 105 A C 2.077 179.572 177.584 -0.148 0.000 1.178 105 A CA 2.010 54.006 52.037 -0.068 0.000 0.642 105 A CB -1.080 17.877 19.000 -0.071 0.000 0.816 105 A HN 0.595 nan 8.150 nan 0.000 0.453 106 H N -1.746 117.292 119.070 -0.052 0.000 2.539 106 H HA 0.249 4.804 4.556 -0.001 0.000 0.269 106 H C 1.399 176.674 175.328 -0.087 0.000 0.980 106 H CA 0.469 56.474 56.048 -0.071 0.000 1.152 106 H CB 0.257 29.977 29.762 -0.070 0.000 1.407 106 H HN 0.453 nan 8.280 nan 0.000 0.564 107 I N -0.401 120.166 120.570 -0.004 0.000 3.445 107 I HA -0.063 4.107 4.170 -0.001 0.000 0.288 107 I C 1.789 177.875 176.117 -0.051 0.000 1.198 107 I CA 0.501 61.782 61.300 -0.032 0.000 1.417 107 I CB 0.310 38.297 38.000 -0.020 0.000 1.205 107 I HN 0.060 nan 8.210 nan 0.000 0.448 108 E N 1.406 121.575 120.200 -0.051 0.000 2.371 108 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 108 E C 0.242 176.804 176.600 -0.064 0.000 1.012 108 E CA 0.339 56.709 56.400 -0.050 0.000 0.860 108 E CB 0.298 29.973 29.700 -0.042 0.000 0.811 108 E HN 0.365 nan 8.360 nan 0.000 0.502 109 N N -0.940 117.706 118.700 -0.090 0.000 2.976 109 N HA 0.203 4.942 4.740 -0.001 0.000 0.220 109 N C -0.506 174.920 175.510 -0.139 0.000 1.428 109 N CA 0.271 53.260 53.050 -0.101 0.000 0.748 109 N CB 0.604 39.033 38.487 -0.097 0.000 1.484 109 N HN 0.062 nan 8.380 nan 0.000 0.578 110 G N 0.591 109.312 108.800 -0.131 0.000 3.507 110 G HA2 0.588 4.548 3.960 -0.001 0.000 0.162 110 G HA3 0.588 4.548 3.960 -0.001 0.000 0.162 110 G C -1.021 173.744 174.900 -0.225 0.000 1.230 110 G CA 0.113 45.122 45.100 -0.152 0.000 1.412 110 G HN 0.655 nan 8.290 nan 0.000 0.723 111 A N -0.160 122.440 122.820 -0.366 0.000 2.316 111 A HA 0.885 5.205 4.320 -0.001 0.000 0.284 111 A C 0.089 177.426 177.584 -0.412 0.000 1.115 111 A CA 0.628 52.194 52.037 -0.784 0.000 0.812 111 A CB 0.740 19.205 19.000 -0.892 0.000 1.064 111 A HN 2.120 nan 8.150 nan 0.000 0.489 112 A N 1.193 123.857 122.820 -0.260 0.000 2.547 112 A HA 0.665 4.984 4.320 -0.001 0.000 0.297 112 A C -0.706 176.803 177.584 -0.125 0.000 1.056 112 A CA -0.593 51.379 52.037 -0.108 0.000 0.688 112 A CB 0.425 19.393 19.000 -0.053 0.000 1.282 112 A HN 0.661 nan 8.150 nan 0.000 0.400 113 F N 0.813 120.612 119.950 -0.250 0.000 2.380 113 F HA 0.444 4.971 4.527 -0.001 0.000 0.295 113 F C 1.273 176.806 175.800 -0.446 0.000 1.292 113 F CA 1.352 59.132 58.000 -0.366 0.000 1.248 113 F CB 0.596 39.351 39.000 -0.409 0.000 1.338 113 F HN 0.627 nan 8.300 nan 0.000 0.524 114 Q N -1.061 118.489 119.800 -0.416 0.000 2.482 114 Q HA 0.220 4.560 4.340 -0.001 0.000 0.286 114 Q C -1.749 174.045 176.000 -0.344 0.000 1.007 114 Q CA -0.909 54.632 55.803 -0.437 0.000 0.801 114 Q CB 2.088 30.481 28.738 -0.576 0.000 1.455 114 Q HN 0.517 nan 8.270 nan 0.000 0.398 115 W N -0.215 121.102 121.300 0.027 0.000 2.215 115 W HA 0.518 5.178 4.660 -0.000 0.000 0.342 115 W C 0.698 177.372 176.519 0.258 0.000 1.237 115 W CA -0.147 57.274 57.345 0.126 0.000 1.283 115 W CB 0.804 30.317 29.460 0.089 0.000 1.131 115 W HN 0.811 nan 8.180 nan 0.000 0.606 116 A N 1.027 124.176 122.820 0.549 0.000 2.340 116 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 116 A C 0.181 177.911 177.584 0.243 0.000 1.299 116 A CA 0.007 52.295 52.037 0.419 0.000 0.994 116 A CB -0.467 18.768 19.000 0.392 0.000 1.132 116 A HN 0.600 nan 8.150 nan 0.000 0.519 117 N N -0.790 118.057 118.700 0.244 0.000 2.815 117 N HA 0.386 5.126 4.740 -0.001 0.000 0.315 117 N C -0.453 175.110 175.510 0.089 0.000 1.320 117 N CA -0.454 52.672 53.050 0.127 0.000 0.846 117 N CB 0.385 38.926 38.487 0.089 0.000 1.344 117 N HN -0.178 nan 8.380 nan 0.000 0.593 118 D N -0.871 119.535 120.400 0.011 0.000 2.324 118 D HA 0.225 4.864 4.640 -0.001 0.000 0.212 118 D C 1.439 177.657 176.300 -0.136 0.000 0.984 118 D CA 0.726 54.700 54.000 -0.043 0.000 0.885 118 D CB -0.241 40.542 40.800 -0.028 0.000 0.996 118 D HN 0.664 nan 8.370 nan 0.000 0.505 119 A N 0.576 123.329 122.820 -0.112 0.000 2.259 119 A HA -0.130 4.189 4.320 -0.001 0.000 0.212 119 A C 0.429 177.832 177.584 -0.302 0.000 1.178 119 A CA 0.468 52.411 52.037 -0.155 0.000 0.734 119 A CB -0.613 18.337 19.000 -0.085 0.000 0.774 119 A HN 0.282 nan 8.150 nan 0.000 0.481 120 Q N -1.110 118.423 119.800 -0.446 0.000 2.448 120 Q HA -0.237 4.102 4.340 -0.001 0.000 0.356 120 Q C -0.243 175.294 176.000 -0.772 0.000 1.430 120 Q CA 0.898 56.010 55.803 -1.151 0.000 1.011 120 Q CB -1.263 26.433 28.738 -1.735 0.000 1.203 120 Q HN 1.040 nan 8.270 nan 0.000 0.351 121 D N -2.667 117.742 120.400 0.016 0.000 2.557 121 D HA 0.073 4.712 4.640 -0.001 0.000 0.317 121 D C -0.351 176.151 176.300 0.336 0.000 1.403 121 D CA 0.078 54.222 54.000 0.240 0.000 0.886 121 D CB 0.794 41.630 40.800 0.059 0.000 1.363 121 D HN 0.057 nan 8.370 nan 0.000 0.458 122 T N 0.403 115.216 114.554 0.432 0.000 3.038 122 T HA 0.709 5.059 4.350 -0.001 0.000 0.344 122 T C -1.199 173.750 174.700 0.415 0.000 1.054 122 T CA -0.227 62.074 62.100 0.335 0.000 1.092 122 T CB 0.598 69.602 68.868 0.226 0.000 1.031 122 T HN 0.354 nan 8.240 nan 0.000 0.482 123 A N 4.338 127.375 122.820 0.362 0.000 2.312 123 A HA 0.908 5.228 4.320 -0.001 0.000 0.326 123 A C -0.557 177.309 177.584 0.469 0.000 1.172 123 A CA -0.704 51.484 52.037 0.251 0.000 0.821 123 A CB 0.462 19.331 19.000 -0.219 0.000 1.166 123 A HN 0.833 nan 8.150 nan 0.000 0.493 124 F N 1.156 121.283 119.950 0.295 0.000 2.712 124 F HA 0.872 5.398 4.527 -0.001 0.000 0.367 124 F C -1.116 174.735 175.800 0.085 0.000 1.132 124 F CA -1.536 56.622 58.000 0.263 0.000 1.066 124 F CB 1.561 40.628 39.000 0.111 0.000 1.416 124 F HN 0.485 nan 8.300 nan 0.000 0.515 125 L N 2.336 123.589 121.223 0.051 0.000 2.752 125 L HA 0.587 4.926 4.340 -0.001 0.000 0.257 125 L C -1.886 175.054 176.870 0.115 0.000 0.968 125 L CA -0.251 54.359 54.840 -0.384 0.000 0.953 125 L CB 0.990 42.455 42.059 -0.990 0.000 1.286 125 L HN 1.110 nan 8.230 nan 0.000 0.443 126 A N 4.945 127.846 122.820 0.136 0.000 2.644 126 A HA 0.635 4.954 4.320 -0.001 0.000 0.343 126 A C -0.790 176.693 177.584 -0.168 0.000 1.324 126 A CA -0.425 51.723 52.037 0.185 0.000 0.846 126 A CB 0.086 19.359 19.000 0.454 0.000 1.128 126 A HN 0.798 nan 8.150 nan 0.000 0.484 127 H N 0.251 119.297 119.070 -0.040 0.000 2.651 127 H HA 0.572 5.128 4.556 -0.001 0.000 0.353 127 H C -0.866 174.450 175.328 -0.019 0.000 1.178 127 H CA -0.627 55.388 56.048 -0.056 0.000 1.224 127 H CB 2.274 31.956 29.762 -0.133 0.000 1.702 127 H HN 0.288 nan 8.280 nan 0.000 0.550 128 V N 2.459 122.444 119.914 0.118 0.000 2.417 128 V HA 0.149 4.269 4.120 -0.001 0.000 0.291 128 V C -0.101 176.028 176.094 0.058 0.000 1.024 128 V CA -0.728 61.611 62.300 0.066 0.000 0.861 128 V CB 1.749 33.597 31.823 0.043 0.000 0.985 128 V HN 0.399 nan 8.190 nan 0.000 0.436 129 V N 4.600 124.534 119.914 0.034 0.000 2.328 129 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 129 V C 1.171 177.271 176.094 0.009 0.000 1.021 129 V CA 0.343 62.651 62.300 0.014 0.000 0.838 129 V CB 1.192 33.015 31.823 0.000 0.000 0.999 129 V HN 1.066 nan 8.190 nan 0.000 0.447 130 S N 4.257 119.964 115.700 0.011 0.000 2.425 130 S HA 0.062 4.532 4.470 -0.001 0.000 0.225 130 S C 1.086 175.687 174.600 0.001 0.000 1.024 130 S CA 0.163 58.368 58.200 0.008 0.000 0.951 130 S CB 0.065 63.273 63.200 0.013 0.000 0.796 130 S HN 0.588 nan 8.310 nan 0.000 0.498 131 R N 2.962 123.459 120.500 -0.004 0.000 2.487 131 R HA 0.293 4.633 4.340 -0.001 0.000 0.288 131 R C -0.790 175.501 176.300 -0.014 0.000 1.394 131 R CA -0.013 56.082 56.100 -0.008 0.000 1.155 131 R CB 0.613 30.908 30.300 -0.008 0.000 1.156 131 R HN 0.337 nan 8.270 nan 0.000 0.553 132 T N 0.419 114.965 114.554 -0.013 0.000 2.866 132 T HA 0.263 4.612 4.350 -0.001 0.000 0.293 132 T C 0.968 175.663 174.700 -0.009 0.000 1.005 132 T CA -0.048 62.043 62.100 -0.014 0.000 1.162 132 T CB 1.174 70.029 68.868 -0.021 0.000 0.968 132 T HN 0.556 nan 8.240 nan 0.000 0.530 133 G N 1.590 110.390 108.800 -0.001 0.000 2.485 133 G HA2 0.351 4.310 3.960 -0.001 0.000 0.260 133 G HA3 0.351 4.310 3.960 -0.001 0.000 0.260 133 G C 1.041 175.956 174.900 0.025 0.000 1.459 133 G CA -0.293 44.811 45.100 0.007 0.000 1.060 133 G HN 1.063 nan 8.290 nan 0.000 0.546 134 S N -1.803 113.922 115.700 0.042 0.000 2.701 134 S HA 0.021 4.491 4.470 -0.001 0.000 0.220 134 S C 1.278 175.931 174.600 0.088 0.000 0.954 134 S CA 0.376 58.604 58.200 0.047 0.000 0.936 134 S CB -0.202 63.024 63.200 0.043 0.000 0.777 134 S HN 0.604 nan 8.310 nan 0.000 0.518 135 Y N 1.177 121.454 120.300 -0.037 0.000 2.522 135 Y HA 0.470 5.019 4.550 -0.001 0.000 0.277 135 Y C 1.324 177.192 175.900 -0.054 0.000 1.104 135 Y CA 0.203 58.275 58.100 -0.046 0.000 1.260 135 Y CB 0.067 38.498 38.460 -0.048 0.000 1.151 135 Y HN 0.261 nan 8.280 nan 0.000 0.539 136 L N -0.837 120.274 121.223 -0.187 0.000 2.500 136 L HA 0.051 4.390 4.340 -0.001 0.000 0.219 136 L C 2.410 179.204 176.870 -0.127 0.000 1.057 136 L CA 0.825 55.506 54.840 -0.265 0.000 0.854 136 L CB -0.485 41.432 42.059 -0.237 0.000 1.078 136 L HN 0.082 nan 8.230 nan 0.000 0.480 137 S N 0.116 115.774 115.700 -0.070 0.000 2.413 137 S HA -0.256 4.213 4.470 -0.001 0.000 0.237 137 S C 1.911 176.482 174.600 -0.048 0.000 1.044 137 S CA 1.875 60.051 58.200 -0.041 0.000 1.024 137 S CB -0.692 62.494 63.200 -0.023 0.000 0.829 137 S HN 0.575 nan 8.310 nan 0.000 0.475 138 S N 1.056 116.709 115.700 -0.078 0.000 2.502 138 S HA 0.061 4.530 4.470 -0.001 0.000 0.228 138 S C 1.499 176.033 174.600 -0.111 0.000 1.061 138 S CA 0.397 58.551 58.200 -0.076 0.000 0.935 138 S CB -0.850 62.315 63.200 -0.057 0.000 0.809 138 S HN 0.686 nan 8.310 nan 0.000 0.510 139 T N 0.367 114.805 114.554 -0.193 0.000 3.535 139 T HA 0.683 5.032 4.350 -0.001 0.000 0.238 139 T C 0.037 174.702 174.700 -0.058 0.000 0.909 139 T CA 0.075 62.066 62.100 -0.181 0.000 0.928 139 T CB -0.685 67.980 68.868 -0.339 0.000 1.134 139 T HN 0.787 nan 8.240 nan 0.000 0.627 140 A N 0.024 122.821 122.820 -0.038 0.000 2.498 140 A HA 0.622 4.941 4.320 -0.001 0.000 0.305 140 A C 0.299 177.876 177.584 -0.012 0.000 1.031 140 A CA -0.538 51.504 52.037 0.008 0.000 0.998 140 A CB -0.121 18.969 19.000 0.150 0.000 1.429 140 A HN 0.718 nan 8.150 nan 0.000 0.387 141 G N 1.614 110.399 108.800 -0.025 0.000 2.148 141 G HA2 0.381 4.340 3.960 -0.001 0.000 0.275 141 G HA3 0.381 4.340 3.960 -0.001 0.000 0.275 141 G C -0.059 174.834 174.900 -0.013 0.000 0.979 141 G CA 0.961 46.048 45.100 -0.022 0.000 1.154 141 G HN 0.900 nan 8.290 nan 0.000 0.377 142 I N 0.599 121.161 120.570 -0.014 0.000 2.984 142 I HA 0.198 4.368 4.170 -0.001 0.000 0.303 142 I C 0.329 176.439 176.117 -0.012 0.000 1.381 142 I CA -1.088 60.206 61.300 -0.010 0.000 0.988 142 I CB 2.517 40.513 38.000 -0.007 0.000 1.307 142 I HN 0.471 nan 8.210 nan 0.000 0.460 143 T N 2.094 116.642 114.554 -0.010 0.000 2.919 143 T HA 0.310 4.659 4.350 -0.001 0.000 0.302 143 T C 0.033 174.727 174.700 -0.010 0.000 1.031 143 T CA -0.556 61.538 62.100 -0.010 0.000 1.127 143 T CB 0.946 69.809 68.868 -0.008 0.000 0.952 143 T HN 0.495 nan 8.240 nan 0.000 0.540 144 L N 3.111 124.328 121.223 -0.010 0.000 2.640 144 L HA 0.294 4.634 4.340 -0.001 0.000 0.280 144 L C 1.390 178.255 176.870 -0.008 0.000 1.229 144 L CA 1.637 56.472 54.840 -0.009 0.000 0.919 144 L CB -0.610 41.445 42.059 -0.007 0.000 1.168 144 L HN 1.170 nan 8.230 nan 0.000 0.496 145 G N 2.677 111.472 108.800 -0.009 0.000 2.268 145 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.240 145 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.240 145 G C 0.197 175.092 174.900 -0.008 0.000 1.010 145 G CA 0.125 45.220 45.100 -0.008 0.000 0.618 145 G HN 0.684 nan 8.290 nan 0.000 0.516 146 D N 2.905 123.301 120.400 -0.008 0.000 2.506 146 D HA 0.380 5.020 4.640 -0.001 0.000 0.234 146 D C -1.387 174.910 176.300 -0.005 0.000 1.143 146 D CA -0.483 53.514 54.000 -0.006 0.000 0.871 146 D CB 0.643 41.439 40.800 -0.006 0.000 1.190 146 D HN 0.192 nan 8.370 nan 0.000 0.459 147 P HA 0.166 nan 4.420 nan 0.000 0.278 147 P C -0.404 176.896 177.300 -0.001 0.000 1.270 147 P CA -0.104 62.995 63.100 -0.001 0.000 0.800 147 P CB 0.504 32.205 31.700 0.002 0.000 1.142 148 M N -1.342 118.259 119.600 0.002 0.000 2.624 148 M HA 0.540 5.019 4.480 -0.001 0.000 0.286 148 M C -2.189 174.118 176.300 0.013 0.000 1.095 148 M CA -0.528 54.774 55.300 0.003 0.000 0.865 148 M CB 1.446 34.031 32.600 -0.025 0.000 1.762 148 M HN 0.307 nan 8.290 nan 0.000 0.527 149 A N 3.164 125.998 122.820 0.022 0.000 2.323 149 A HA 0.506 4.826 4.320 -0.001 0.000 0.305 149 A C -2.121 175.500 177.584 0.061 0.000 1.275 149 A CA -0.313 51.740 52.037 0.028 0.000 0.804 149 A CB 0.421 19.418 19.000 -0.004 0.000 1.152 149 A HN 0.849 nan 8.150 nan 0.000 0.487 150 Y N 4.579 124.822 120.300 -0.096 0.000 2.454 150 Y HA 0.474 5.023 4.550 -0.001 0.000 0.345 150 Y C -0.928 174.931 175.900 -0.069 0.000 0.970 150 Y CA -1.001 57.029 58.100 -0.117 0.000 1.204 150 Y CB 0.550 38.866 38.460 -0.240 0.000 1.122 150 Y HN 0.416 nan 8.280 nan 0.000 0.514 151 L N 7.847 129.167 121.223 0.162 0.000 2.298 151 L HA 0.430 4.769 4.340 -0.001 0.000 0.284 151 L C -0.791 176.214 176.870 0.225 0.000 1.013 151 L CA -0.926 53.831 54.840 -0.137 0.000 0.824 151 L CB 1.214 42.504 42.059 -1.283 0.000 1.221 151 L HN 0.376 nan 8.230 nan 0.000 0.418 152 V N 2.767 122.934 119.914 0.421 0.000 2.409 152 V HA 0.938 5.058 4.120 -0.001 0.000 0.291 152 V C 0.098 176.546 176.094 0.590 0.000 1.020 152 V CA -0.546 62.025 62.300 0.451 0.000 0.848 152 V CB 1.512 33.494 31.823 0.265 0.000 0.990 152 V HN 0.911 nan 8.190 nan 0.000 0.430 153 A N 6.185 129.381 122.820 0.627 0.000 2.612 153 A HA 0.903 5.223 4.320 -0.001 0.000 0.293 153 A C -3.226 174.663 177.584 0.510 0.000 1.075 153 A CA -1.636 50.745 52.037 0.573 0.000 0.680 153 A CB 2.002 21.220 19.000 0.363 0.000 1.279 153 A HN 0.537 nan 8.150 nan 0.000 0.411 154 P HA 0.085 nan 4.420 nan 0.000 0.265 154 P C -1.785 175.625 177.300 0.182 0.000 1.187 154 P CA -0.310 62.909 63.100 0.198 0.000 0.766 154 P CB 0.325 32.087 31.700 0.105 0.000 0.820 155 P HA -0.245 nan 4.420 nan 0.000 0.212 155 P C 1.557 178.940 177.300 0.139 0.000 1.128 155 P CA 1.484 64.666 63.100 0.136 0.000 0.961 155 P CB -0.290 31.459 31.700 0.081 0.000 0.782 156 L N -0.646 120.637 121.223 0.100 0.000 2.012 156 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 156 L C 2.062 178.999 176.870 0.111 0.000 1.073 156 L CA 1.928 56.825 54.840 0.094 0.000 0.748 156 L CB -0.686 41.404 42.059 0.051 0.000 0.891 156 L HN -0.093 nan 8.230 nan 0.000 0.431 157 E N 0.400 120.656 120.200 0.093 0.000 2.209 157 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 157 E C 1.984 178.651 176.600 0.112 0.000 0.993 157 E CA 1.246 57.688 56.400 0.071 0.000 0.819 157 E CB -0.329 29.399 29.700 0.047 0.000 0.745 157 E HN 0.677 nan 8.360 nan 0.000 0.477 158 A N 0.247 123.181 122.820 0.191 0.000 1.832 158 A HA -0.144 4.175 4.320 -0.001 0.000 0.214 158 A C 2.370 180.144 177.584 0.316 0.000 1.204 158 A CA 1.825 54.047 52.037 0.309 0.000 0.606 158 A CB -1.076 18.123 19.000 0.332 0.000 0.849 158 A HN 0.241 nan 8.150 nan 0.000 0.445 159 T N -1.110 113.593 114.554 0.248 0.000 2.624 159 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 159 T C 1.804 176.614 174.700 0.184 0.000 1.041 159 T CA 2.052 64.275 62.100 0.205 0.000 1.159 159 T CB -0.578 68.398 68.868 0.180 0.000 0.863 159 T HN 0.511 nan 8.240 nan 0.000 0.434 160 Y N 1.669 122.016 120.300 0.078 0.000 2.256 160 Y HA -0.054 4.496 4.550 -0.001 0.000 0.288 160 Y C 2.376 178.309 175.900 0.056 0.000 1.155 160 Y CA 1.185 59.312 58.100 0.045 0.000 1.203 160 Y CB -0.596 37.873 38.460 0.016 0.000 0.980 160 Y HN 0.203 nan 8.280 nan 0.000 0.530 161 G N -0.010 108.890 108.800 0.167 0.000 2.426 161 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.214 161 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.214 161 G C 1.497 176.568 174.900 0.285 0.000 1.156 161 G CA 0.731 45.917 45.100 0.142 0.000 0.802 161 G HN 0.293 nan 8.290 nan 0.000 0.534 162 I N 2.002 122.757 120.570 0.309 0.000 2.058 162 I HA -0.177 3.992 4.170 -0.001 0.000 0.235 162 I C 2.435 178.543 176.117 -0.015 0.000 1.053 162 I CA 1.728 63.093 61.300 0.108 0.000 1.313 162 I CB -1.139 36.874 38.000 0.021 0.000 1.039 162 I HN 0.166 nan 8.210 nan 0.000 0.396 163 D N 0.875 121.236 120.400 -0.065 0.000 2.303 163 D HA -0.272 4.367 4.640 -0.001 0.000 0.190 163 D C 2.072 178.292 176.300 -0.132 0.000 1.011 163 D CA 2.539 56.466 54.000 -0.121 0.000 0.860 163 D CB -0.167 40.538 40.800 -0.159 0.000 0.961 163 D HN 0.343 nan 8.370 nan 0.000 0.453 164 A N 0.887 123.594 122.820 -0.189 0.000 1.869 164 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 164 A C 2.566 180.119 177.584 -0.051 0.000 1.203 164 A CA 3.690 55.639 52.037 -0.148 0.000 0.638 164 A CB -1.541 17.360 19.000 -0.166 0.000 0.831 164 A HN 0.514 nan 8.150 nan 0.000 0.450 165 A N -0.544 122.285 122.820 0.014 0.000 1.923 165 A HA -0.267 4.052 4.320 -0.001 0.000 0.222 165 A C 2.183 179.754 177.584 -0.022 0.000 1.258 165 A CA 2.272 54.326 52.037 0.028 0.000 0.670 165 A CB -0.912 18.102 19.000 0.023 0.000 0.834 165 A HN 0.599 nan 8.150 nan 0.000 0.470 166 L N -1.363 119.831 121.223 -0.049 0.000 2.179 166 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 166 L C 1.949 178.788 176.870 -0.051 0.000 1.096 166 L CA 1.197 56.001 54.840 -0.059 0.000 0.779 166 L CB -0.281 41.730 42.059 -0.081 0.000 0.922 166 L HN 0.255 nan 8.230 nan 0.000 0.443 167 K N -0.076 120.289 120.400 -0.058 0.000 2.569 167 K HA 0.016 4.335 4.320 -0.001 0.000 0.193 167 K C 1.703 178.281 176.600 -0.037 0.000 1.026 167 K CA 0.874 57.130 56.287 -0.051 0.000 1.093 167 K CB 0.072 32.534 32.500 -0.064 0.000 0.849 167 K HN 0.388 nan 8.250 nan 0.000 0.509 168 S N -0.688 114.994 115.700 -0.029 0.000 2.665 168 S HA 0.263 4.732 4.470 -0.001 0.000 0.240 168 S C 0.547 175.139 174.600 -0.013 0.000 1.081 168 S CA -0.134 58.055 58.200 -0.017 0.000 0.887 168 S CB 0.575 63.770 63.200 -0.008 0.000 0.805 168 S HN 0.125 nan 8.310 nan 0.000 0.486 169 A N 0.999 123.810 122.820 -0.016 0.000 2.498 169 A HA 0.602 4.921 4.320 -0.001 0.000 0.298 169 A C -1.344 176.228 177.584 -0.020 0.000 1.075 169 A CA -0.541 51.488 52.037 -0.014 0.000 0.714 169 A CB 1.117 20.111 19.000 -0.010 0.000 1.299 169 A HN 0.202 nan 8.150 nan 0.000 0.407 170 D N 1.664 122.053 120.400 -0.018 0.000 2.376 170 D HA 0.310 4.949 4.640 -0.001 0.000 0.278 170 D C -0.028 176.259 176.300 -0.021 0.000 1.384 170 D CA 0.903 54.890 54.000 -0.020 0.000 1.033 170 D CB -0.247 40.543 40.800 -0.016 0.000 1.102 170 D HN 0.533 nan 8.370 nan 0.000 0.530 171 V N 1.253 121.150 119.914 -0.029 0.000 3.160 171 V HA 0.627 4.746 4.120 -0.001 0.000 0.310 171 V C -0.682 175.387 176.094 -0.041 0.000 1.181 171 V CA -1.089 61.193 62.300 -0.031 0.000 1.047 171 V CB 2.049 33.852 31.823 -0.033 0.000 1.068 171 V HN 0.241 nan 8.190 nan 0.000 0.441 172 Q N 0.669 120.444 119.800 -0.041 0.000 2.413 172 Q HA 0.677 5.016 4.340 -0.001 0.000 0.276 172 Q C -1.050 174.910 176.000 -0.065 0.000 1.099 172 Q CA -0.715 55.056 55.803 -0.055 0.000 0.814 172 Q CB 2.559 31.271 28.738 -0.043 0.000 1.379 172 Q HN 0.720 nan 8.270 nan 0.000 0.436 173 L N 1.655 122.818 121.223 -0.099 0.000 2.615 173 L HA 0.046 4.385 4.340 -0.001 0.000 0.271 173 L C 0.546 177.377 176.870 -0.065 0.000 1.183 173 L CA 0.140 54.911 54.840 -0.116 0.000 0.933 173 L CB 0.290 42.234 42.059 -0.191 0.000 1.199 173 L HN 0.919 nan 8.230 nan 0.000 0.487 174 A N 2.900 125.694 122.820 -0.042 0.000 2.345 174 A HA 0.316 4.635 4.320 -0.001 0.000 0.225 174 A C 0.457 178.015 177.584 -0.044 0.000 1.243 174 A CA 0.151 52.177 52.037 -0.017 0.000 0.875 174 A CB 0.217 19.238 19.000 0.035 0.000 0.929 174 A HN 0.704 nan 8.150 nan 0.000 0.502 175 T N -1.566 112.931 114.554 -0.096 0.000 3.588 175 T HA 0.328 4.677 4.350 -0.001 0.000 0.428 175 T C -2.091 172.532 174.700 -0.127 0.000 1.584 175 T CA -0.351 61.651 62.100 -0.163 0.000 1.128 175 T CB 0.454 69.127 68.868 -0.325 0.000 1.488 175 T HN 0.460 nan 8.240 nan 0.000 0.460 176 Y N 3.129 123.279 120.300 -0.249 0.000 2.266 176 Y HA 0.455 5.004 4.550 -0.001 0.000 0.321 176 Y C -1.522 174.290 175.900 -0.147 0.000 1.194 176 Y CA -0.609 57.360 58.100 -0.219 0.000 1.430 176 Y CB 0.440 38.798 38.460 -0.169 0.000 1.240 176 Y HN 0.541 nan 8.280 nan 0.000 0.420 177 V N 7.907 127.559 119.914 -0.437 0.000 2.509 177 V HA 0.477 4.597 4.120 -0.001 0.000 0.284 177 V C -1.743 173.863 176.094 -0.812 0.000 1.047 177 V CA -1.293 60.719 62.300 -0.479 0.000 0.952 177 V CB 1.171 32.841 31.823 -0.256 0.000 0.988 177 V HN 0.598 nan 8.190 nan 0.000 0.469 178 P HA 0.308 nan 4.420 nan 0.000 0.297 178 P C -2.050 175.085 177.300 -0.275 0.000 1.303 178 P CA -1.332 61.339 63.100 -0.715 0.000 0.753 178 P CB -0.117 31.383 31.700 -0.334 0.000 1.281 179 P HA -0.079 nan 4.420 nan 0.000 0.214 179 P C -1.135 176.164 177.300 -0.001 0.000 1.163 179 P CA 1.668 64.773 63.100 0.008 0.000 0.889 179 P CB -2.270 29.472 31.700 0.071 0.000 0.790 184 N N 0.590 119.412 118.700 0.202 0.000 2.362 184 N HA 0.065 4.804 4.740 -0.001 0.000 0.204 184 N C -0.937 174.519 175.510 -0.091 0.000 1.166 184 N CA -0.092 52.947 53.050 -0.018 0.000 0.831 184 N CB -0.001 38.390 38.487 -0.160 0.000 1.008 184 N HN 0.590 nan 8.380 nan 0.000 0.472 185 Y N -0.051 120.323 120.300 0.122 0.000 2.409 185 Y HA 0.312 4.862 4.550 -0.001 0.000 0.339 185 Y C 0.691 176.700 175.900 0.181 0.000 1.033 185 Y CA -1.191 57.012 58.100 0.173 0.000 1.094 185 Y CB 1.114 39.724 38.460 0.250 0.000 1.210 185 Y HN -0.218 nan 8.280 nan 0.000 0.456 186 S N 1.527 117.426 115.700 0.332 0.000 2.546 186 S HA 0.541 5.010 4.470 -0.001 0.000 0.290 186 S C -0.064 174.736 174.600 0.333 0.000 1.290 186 S CA -0.169 58.195 58.200 0.273 0.000 1.069 186 S CB -0.255 63.106 63.200 0.269 0.000 0.846 186 S HN 0.804 nan 8.310 nan 0.000 0.495 187 A N 3.085 126.054 122.820 0.249 0.000 2.430 187 A HA 0.995 5.314 4.320 -0.001 0.000 0.300 187 A C -0.514 177.140 177.584 0.117 0.000 1.124 187 A CA -0.219 51.977 52.037 0.264 0.000 0.766 187 A CB 1.670 20.866 19.000 0.327 0.000 1.328 187 A HN 1.464 nan 8.150 nan 0.000 0.424 188 A N -0.088 122.794 122.820 0.102 0.000 2.599 188 A HA 0.701 5.021 4.320 -0.001 0.000 0.294 188 A C -1.477 176.232 177.584 0.210 0.000 1.055 188 A CA -0.524 51.469 52.037 -0.073 0.000 0.683 188 A CB 0.540 19.569 19.000 0.049 0.000 1.278 188 A HN 1.039 nan 8.150 nan 0.000 0.412 189 F N 0.792 120.662 119.950 -0.134 0.000 2.547 189 F HA 0.668 5.194 4.527 -0.001 0.000 0.316 189 F C -0.470 175.261 175.800 -0.115 0.000 1.121 189 F CA -0.934 56.973 58.000 -0.156 0.000 0.911 189 F CB 2.031 40.918 39.000 -0.188 0.000 1.179 189 F HN 0.358 nan 8.300 nan 0.000 0.443 190 L N 3.030 124.300 121.223 0.079 0.000 2.356 190 L HA 0.605 4.944 4.340 -0.001 0.000 0.277 190 L C -0.113 176.765 176.870 0.013 0.000 0.996 190 L CA -0.643 54.201 54.840 0.005 0.000 0.822 190 L CB 2.268 44.303 42.059 -0.041 0.000 1.256 190 L HN 0.708 nan 8.230 nan 0.000 0.413 191 T N -0.867 113.689 114.554 0.004 0.000 2.889 191 T HA 0.976 5.325 4.350 -0.001 0.000 0.278 191 T C 0.247 174.942 174.700 -0.009 0.000 0.995 191 T CA -0.159 61.942 62.100 0.002 0.000 0.966 191 T CB 2.415 71.285 68.868 0.003 0.000 1.237 191 T HN 0.918 nan 8.240 nan 0.000 0.591 192 G N -0.056 108.740 108.800 -0.007 0.000 2.403 192 G HA2 0.349 4.309 3.960 -0.001 0.000 0.223 192 G HA3 0.349 4.309 3.960 -0.001 0.000 0.223 192 G C -0.034 174.863 174.900 -0.006 0.000 1.287 192 G CA -0.010 45.084 45.100 -0.010 0.000 0.982 192 G HN 1.019 nan 8.290 nan 0.000 0.471 193 S N -1.253 114.444 115.700 -0.006 0.000 2.536 193 S HA 0.327 4.796 4.470 -0.001 0.000 0.248 193 S C 1.163 175.763 174.600 -0.001 0.000 1.287 193 S CA 1.428 59.626 58.200 -0.003 0.000 0.978 193 S CB 1.062 64.261 63.200 -0.003 0.000 0.992 193 S HN 0.792 nan 8.310 nan 0.000 0.539 194 Q N -1.184 118.617 119.800 0.002 0.000 2.322 194 Q HA 0.291 4.630 4.340 -0.001 0.000 0.250 194 Q C 1.723 177.727 176.000 0.006 0.000 0.853 194 Q CA 0.695 56.501 55.803 0.005 0.000 0.951 194 Q CB 0.091 28.832 28.738 0.006 0.000 1.114 194 Q HN 0.715 nan 8.270 nan 0.000 0.523 195 A N 0.779 123.602 122.820 0.005 0.000 1.855 195 A HA 0.125 4.444 4.320 -0.001 0.000 0.213 195 A C 2.220 179.807 177.584 0.005 0.000 1.195 195 A CA 1.449 53.489 52.037 0.006 0.000 0.610 195 A CB -0.771 18.232 19.000 0.005 0.000 0.837 195 A HN 0.355 nan 8.150 nan 0.000 0.444 196 A N -1.013 121.808 122.820 0.002 0.000 1.948 196 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 196 A C 2.288 179.872 177.584 0.000 0.000 1.177 196 A CA 1.777 53.814 52.037 -0.000 0.000 0.636 196 A CB -1.414 17.583 19.000 -0.005 0.000 0.815 196 A HN 0.602 nan 8.150 nan 0.000 0.449 197 C N -0.742 118.559 119.300 0.002 0.000 2.413 197 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 197 C C 2.768 177.763 174.990 0.009 0.000 1.265 197 C CA 1.539 60.559 59.018 0.003 0.000 1.752 197 C CB -0.949 26.795 27.740 0.007 0.000 1.998 197 C HN 0.756 nan 8.230 nan 0.000 0.489 198 K N 0.583 120.990 120.400 0.012 0.000 1.991 198 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 198 K C 2.158 178.771 176.600 0.021 0.000 1.045 198 K CA 1.514 57.811 56.287 0.017 0.000 0.937 198 K CB -0.442 32.067 32.500 0.015 0.000 0.720 198 K HN 0.356 nan 8.250 nan 0.000 0.438 199 A N 1.643 124.473 122.820 0.017 0.000 1.848 199 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 199 A C 2.459 180.060 177.584 0.028 0.000 1.220 199 A CA 2.854 54.903 52.037 0.019 0.000 0.645 199 A CB -1.605 17.402 19.000 0.011 0.000 0.842 199 A HN 0.588 nan 8.150 nan 0.000 0.451 200 A N -1.678 121.153 122.820 0.018 0.000 1.997 200 A HA -0.379 3.940 4.320 -0.001 0.000 0.226 200 A C 2.381 180.000 177.584 0.059 0.000 1.327 200 A CA 2.510 54.561 52.037 0.023 0.000 0.693 200 A CB -1.641 17.357 19.000 -0.003 0.000 0.832 200 A HN 0.738 nan 8.150 nan 0.000 0.497 201 C N -1.636 117.697 119.300 0.054 0.000 2.541 201 C HA -0.043 4.417 4.460 -0.001 0.000 0.282 201 C C 2.554 177.622 174.990 0.129 0.000 1.263 201 C CA 1.093 60.166 59.018 0.092 0.000 1.709 201 C CB -1.628 26.143 27.740 0.053 0.000 2.097 201 C HN 0.779 nan 8.230 nan 0.000 0.480 202 N N 1.235 119.980 118.700 0.075 0.000 2.106 202 N HA -0.238 4.501 4.740 -0.001 0.000 0.200 202 N C 1.630 177.176 175.510 0.060 0.000 1.014 202 N CA 2.535 55.620 53.050 0.060 0.000 0.891 202 N CB -0.493 38.016 38.487 0.037 0.000 1.069 202 N HN 0.600 nan 8.380 nan 0.000 0.490 203 A N -0.708 122.151 122.820 0.065 0.000 1.969 203 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 203 A C 2.048 179.681 177.584 0.082 0.000 1.169 203 A CA 0.885 52.952 52.037 0.050 0.000 0.635 203 A CB -0.813 18.208 19.000 0.035 0.000 0.810 203 A HN 0.344 nan 8.150 nan 0.000 0.445 204 F N 1.997 121.923 119.950 -0.040 0.000 2.069 204 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 204 F C 2.840 178.553 175.800 -0.144 0.000 1.113 204 F CA 2.419 60.388 58.000 -0.052 0.000 1.214 204 F CB -0.861 38.137 39.000 -0.003 0.000 0.978 204 F HN 0.360 nan 8.300 nan 0.000 0.474 205 T N -2.353 112.127 114.554 -0.123 0.000 2.803 205 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 205 T C 1.494 175.961 174.700 -0.388 0.000 1.052 205 T CA 1.900 63.708 62.100 -0.485 0.000 1.136 205 T CB -0.831 67.932 68.868 -0.176 0.000 0.864 205 T HN 0.333 nan 8.240 nan 0.000 0.467 206 D N 2.059 122.353 120.400 -0.176 0.000 2.084 206 D HA 0.211 4.850 4.640 -0.001 0.000 0.199 206 D C 2.636 178.864 176.300 -0.120 0.000 0.981 206 D CA 1.271 55.202 54.000 -0.114 0.000 0.841 206 D CB -0.675 40.100 40.800 -0.041 0.000 0.997 206 D HN 0.484 nan 8.370 nan 0.000 0.454 207 A N 0.644 123.417 122.820 -0.079 0.000 1.887 207 A HA -0.317 4.002 4.320 -0.001 0.000 0.225 207 A C 2.389 179.918 177.584 -0.093 0.000 1.464 207 A CA 2.476 54.512 52.037 -0.001 0.000 0.717 207 A CB -1.364 17.638 19.000 0.004 0.000 0.848 207 A HN 0.179 nan 8.150 nan 0.000 0.477 208 V N -0.195 119.531 119.914 -0.314 0.000 2.688 208 V HA -0.226 3.893 4.120 -0.001 0.000 0.256 208 V C 2.382 178.327 176.094 -0.249 0.000 1.084 208 V CA 1.907 63.989 62.300 -0.363 0.000 1.103 208 V CB -0.681 30.715 31.823 -0.711 0.000 0.688 208 V HN 0.533 nan 8.190 nan 0.000 0.480 209 L N -0.399 120.682 121.223 -0.237 0.000 2.249 209 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 209 L C 2.450 179.282 176.870 -0.063 0.000 1.090 209 L CA 0.871 55.637 54.840 -0.122 0.000 0.802 209 L CB -0.419 41.577 42.059 -0.105 0.000 0.947 209 L HN 0.402 nan 8.230 nan 0.000 0.453 210 E N 0.308 120.470 120.200 -0.063 0.000 2.274 210 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 210 E C 2.006 178.567 176.600 -0.065 0.000 0.996 210 E CA 0.900 57.273 56.400 -0.045 0.000 0.840 210 E CB 0.126 29.811 29.700 -0.026 0.000 0.772 210 E HN 0.535 nan 8.360 nan 0.000 0.491 211 I N 0.869 121.391 120.570 -0.081 0.000 2.927 211 I HA -0.013 4.156 4.170 -0.001 0.000 0.268 211 I C 2.360 178.448 176.117 -0.049 0.000 1.153 211 I CA 0.362 61.604 61.300 -0.097 0.000 1.459 211 I CB 0.016 37.941 38.000 -0.125 0.000 1.149 211 I HN 0.056 nan 8.210 nan 0.000 0.443 212 A N 0.951 123.756 122.820 -0.024 0.000 2.121 212 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 212 A C 2.259 179.852 177.584 0.016 0.000 1.154 212 A CA 1.277 53.325 52.037 0.018 0.000 0.679 212 A CB -0.409 18.628 19.000 0.061 0.000 0.795 212 A HN 0.344 nan 8.150 nan 0.000 0.458 213 R N -2.061 118.438 120.500 -0.001 0.000 2.105 213 R HA 0.111 4.451 4.340 -0.001 0.000 0.214 213 R C 1.610 177.902 176.300 -0.014 0.000 1.091 213 R CA 1.319 57.418 56.100 -0.002 0.000 1.007 213 R CB -0.064 30.234 30.300 -0.003 0.000 0.912 213 R HN 0.539 nan 8.270 nan 0.000 0.450 214 N N -1.491 117.192 118.700 -0.027 0.000 2.297 214 N HA 0.072 4.811 4.740 -0.001 0.000 0.247 214 N C -1.626 173.854 175.510 -0.050 0.000 1.138 214 N CA -0.324 52.706 53.050 -0.034 0.000 0.813 214 N CB 0.231 38.699 38.487 -0.032 0.000 1.496 214 N HN -0.175 nan 8.380 nan 0.000 0.480 215 P HA -0.064 nan 4.420 nan 0.000 0.214 215 P C 0.673 177.936 177.300 -0.063 0.000 1.163 215 P CA 0.957 64.000 63.100 -0.095 0.000 0.889 215 P CB 0.255 31.862 31.700 -0.156 0.000 0.790 216 I N 0.000 120.542 120.570 -0.047 0.000 2.984 216 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 216 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 216 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494