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 1xg2_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIANAVVAQD GTGDYQTLAE AVAAAPDKSK TRYVIYVKRG TYKENVEVAS DATA SEQUENCE NKMNLMIVGD GMYATTITGS LNVVDGSTTF RSATLAAVGQ GFILQDICIQ DATA SEQUENCE NTAGPAKDQA VALRVGADMS VINRCRIDAY QDTLYAHSQR QFYRDSYVTG DATA SEQUENCE TVDFIFGNAA VVFQKCQLVA RKPGKYQQNM VTAQGRTDPN QATGTSIQFC DATA SEQUENCE NIIASSDLEP VLKEFPTYLG RPWKEYSRTV VMESYLGGLI NPAGWAEWDG DATA SEQUENCE DFALKTLYYG EFMNNGPGAG TSKRVKWPGY HVITDPAKAM PFTVAKLIQG DATA SEQUENCE GSWLRSTGVA YVDGLYD 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.075 176.117 -0.070 0.000 1.063 1 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 1 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 2 I N 3.134 123.664 120.570 -0.067 0.000 2.525 2 I HA 0.621 4.792 4.170 0.002 0.000 0.301 2 I C 0.957 177.022 176.117 -0.086 0.000 0.992 2 I CA -0.637 60.618 61.300 -0.076 0.000 1.162 2 I CB 1.797 39.765 38.000 -0.052 0.000 1.332 2 I HN 0.743 nan 8.210 nan 0.000 0.458 3 A N 4.824 127.593 122.820 -0.085 0.000 2.445 3 A HA 0.179 4.501 4.320 0.002 0.000 0.242 3 A C 0.991 178.509 177.584 -0.110 0.000 1.075 3 A CA -0.129 51.859 52.037 -0.081 0.000 0.777 3 A CB -0.034 18.978 19.000 0.021 0.000 1.013 3 A HN 0.810 nan 8.150 nan 0.000 0.493 4 N N 0.410 118.963 118.700 -0.245 0.000 2.416 4 N HA 0.145 4.886 4.740 0.002 0.000 0.177 4 N C 0.231 175.657 175.510 -0.139 0.000 1.036 4 N CA 1.221 54.082 53.050 -0.314 0.000 0.901 4 N CB 0.161 38.134 38.487 -0.856 0.000 0.976 4 N HN 0.784 nan 8.380 nan 0.000 0.444 5 A N 0.495 123.276 122.820 -0.065 0.000 2.517 5 A HA 0.579 4.900 4.320 0.002 0.000 0.297 5 A C -1.064 176.603 177.584 0.139 0.000 1.050 5 A CA -0.477 51.639 52.037 0.132 0.000 0.694 5 A CB 1.695 20.882 19.000 0.312 0.000 1.277 5 A HN -0.123 nan 8.150 nan 0.000 0.400 6 V N 2.018 122.018 119.914 0.144 0.000 2.495 6 V HA 0.559 4.681 4.120 0.002 0.000 0.298 6 V C -0.360 175.787 176.094 0.089 0.000 1.031 6 V CA -0.580 61.778 62.300 0.097 0.000 0.871 6 V CB 1.710 33.586 31.823 0.089 0.000 0.988 6 V HN 0.709 nan 8.190 nan 0.000 0.432 7 V N 3.737 123.650 119.914 -0.002 0.000 2.435 7 V HA 0.930 5.051 4.120 0.002 0.000 0.290 7 V C 0.190 176.281 176.094 -0.004 0.000 1.030 7 V CA -0.196 62.117 62.300 0.021 0.000 0.881 7 V CB 1.422 33.198 31.823 -0.078 0.000 0.983 7 V HN 1.089 nan 8.190 nan 0.000 0.445 8 A N 3.398 126.282 122.820 0.107 0.000 2.589 8 A HA 0.580 4.902 4.320 0.002 0.000 0.296 8 A C -0.012 177.653 177.584 0.136 0.000 1.062 8 A CA -0.531 51.581 52.037 0.124 0.000 0.686 8 A CB 1.739 20.757 19.000 0.030 0.000 1.282 8 A HN 0.707 nan 8.150 nan 0.000 0.404 9 Q N 0.302 120.150 119.800 0.080 0.000 2.354 9 Q HA -0.059 4.282 4.340 0.002 0.000 0.203 9 Q C 0.162 176.158 176.000 -0.007 0.000 0.933 9 Q CA 1.225 57.023 55.803 -0.008 0.000 0.901 9 Q CB 0.137 28.783 28.738 -0.154 0.000 1.007 9 Q HN 0.882 nan 8.270 nan 0.000 0.495 10 D N -0.710 119.691 120.400 0.001 0.000 2.336 10 D HA 0.082 4.724 4.640 0.002 0.000 0.228 10 D C 1.045 177.348 176.300 0.006 0.000 1.120 10 D CA 0.554 54.554 54.000 -0.000 0.000 0.839 10 D CB 0.023 40.823 40.800 -0.000 0.000 0.932 10 D HN 0.245 nan 8.370 nan 0.000 0.509 11 G N 0.464 109.272 108.800 0.013 0.000 2.189 11 G HA2 -0.372 3.590 3.960 0.002 0.000 0.267 11 G HA3 -0.372 3.590 3.960 0.002 0.000 0.267 11 G C 1.107 176.008 174.900 0.003 0.000 0.975 11 G CA 0.957 46.062 45.100 0.008 0.000 0.644 11 G HN 0.638 nan 8.290 nan 0.000 0.537 12 T N -1.631 112.928 114.554 0.008 0.000 3.129 12 T HA 0.519 4.871 4.350 0.002 0.000 0.251 12 T C 1.352 176.055 174.700 0.005 0.000 1.117 12 T CA 1.186 63.290 62.100 0.008 0.000 1.034 12 T CB 0.718 69.596 68.868 0.017 0.000 0.968 12 T HN 1.312 nan 8.240 nan 0.000 0.526 13 G N 0.118 108.917 108.800 -0.000 0.000 2.795 13 G HA2 0.433 4.395 3.960 0.002 0.000 0.267 13 G HA3 0.433 4.395 3.960 0.002 0.000 0.267 13 G C -0.107 174.756 174.900 -0.062 0.000 1.362 13 G CA -0.463 44.633 45.100 -0.008 0.000 1.048 13 G HN 0.103 nan 8.290 nan 0.000 0.547 14 D N -1.319 119.017 120.400 -0.106 0.000 2.249 14 D HA 0.090 4.731 4.640 0.002 0.000 0.205 14 D C -0.326 175.589 176.300 -0.641 0.000 0.962 14 D CA 1.349 55.130 54.000 -0.365 0.000 0.860 14 D CB 0.319 40.883 40.800 -0.394 0.000 0.955 14 D HN 0.278 nan 8.370 nan 0.000 0.505 15 Y N -0.605 119.715 120.300 0.033 0.000 2.588 15 Y HA 0.214 4.765 4.550 0.002 0.000 0.343 15 Y C 1.001 176.931 175.900 0.050 0.000 1.065 15 Y CA -0.826 57.296 58.100 0.038 0.000 1.038 15 Y CB 1.584 40.066 38.460 0.037 0.000 1.297 15 Y HN -0.395 nan 8.280 nan 0.000 0.467 16 Q N 0.485 120.422 119.800 0.229 0.000 2.354 16 Q HA 0.101 4.442 4.340 0.002 0.000 0.203 16 Q C 0.066 176.206 176.000 0.233 0.000 0.933 16 Q CA 0.891 56.803 55.803 0.182 0.000 0.901 16 Q CB 0.552 29.364 28.738 0.123 0.000 1.007 16 Q HN 0.791 nan 8.270 nan 0.000 0.495 17 T N -3.213 111.461 114.554 0.200 0.000 2.907 17 T HA 0.270 4.621 4.350 0.002 0.000 0.292 17 T C 0.485 175.211 174.700 0.044 0.000 1.043 17 T CA -0.856 61.342 62.100 0.163 0.000 1.003 17 T CB 1.281 70.220 68.868 0.118 0.000 1.084 17 T HN 0.077 nan 8.240 nan 0.000 0.483 18 L N 2.251 123.454 121.223 -0.033 0.000 2.093 18 L HA 0.221 4.562 4.340 0.002 0.000 0.208 18 L C 2.727 179.548 176.870 -0.081 0.000 1.085 18 L CA 2.433 57.214 54.840 -0.100 0.000 0.755 18 L CB -1.434 40.539 42.059 -0.143 0.000 0.904 18 L HN 0.957 nan 8.230 nan 0.000 0.435 19 A N -0.691 122.098 122.820 -0.052 0.000 1.908 19 A HA -0.254 4.067 4.320 0.002 0.000 0.218 19 A C 2.163 179.675 177.584 -0.121 0.000 1.181 19 A CA 1.959 53.957 52.037 -0.064 0.000 0.627 19 A CB -0.624 18.357 19.000 -0.031 0.000 0.818 19 A HN 0.620 nan 8.150 nan 0.000 0.445 20 E N -0.372 119.738 120.200 -0.149 0.000 2.077 20 E HA -0.088 4.263 4.350 0.002 0.000 0.193 20 E C 2.332 178.561 176.600 -0.618 0.000 0.989 20 E CA 0.947 57.177 56.400 -0.284 0.000 0.800 20 E CB -0.294 29.293 29.700 -0.188 0.000 0.746 20 E HN 0.629 nan 8.360 nan 0.000 0.452 21 A N 0.888 123.328 122.820 -0.633 0.000 1.902 21 A HA -0.141 4.180 4.320 0.002 0.000 0.217 21 A C 2.492 179.926 177.584 -0.251 0.000 1.181 21 A CA 1.131 52.812 52.037 -0.594 0.000 0.623 21 A CB -0.617 18.273 19.000 -0.183 0.000 0.818 21 A HN 0.114 nan 8.150 nan 0.000 0.443 22 V N -0.107 119.711 119.914 -0.160 0.000 2.295 22 V HA -0.247 3.874 4.120 0.002 0.000 0.246 22 V C 3.065 179.083 176.094 -0.127 0.000 1.049 22 V CA 1.913 64.157 62.300 -0.092 0.000 1.024 22 V CB -1.265 30.520 31.823 -0.064 0.000 0.648 22 V HN 0.611 nan 8.190 nan 0.000 0.447 23 A N -0.011 122.720 122.820 -0.149 0.000 1.940 23 A HA -0.126 4.195 4.320 0.002 0.000 0.219 23 A C 2.272 179.778 177.584 -0.131 0.000 1.176 23 A CA 2.119 54.080 52.037 -0.127 0.000 0.631 23 A CB -0.638 18.295 19.000 -0.112 0.000 0.814 23 A HN 0.611 nan 8.150 nan 0.000 0.446 24 A N -0.823 121.893 122.820 -0.174 0.000 2.169 24 A HA 0.575 4.897 4.320 0.002 0.000 0.212 24 A C 1.350 178.863 177.584 -0.120 0.000 1.153 24 A CA 0.731 52.706 52.037 -0.104 0.000 0.756 24 A CB -0.785 18.178 19.000 -0.061 0.000 0.813 24 A HN 0.978 nan 8.150 nan 0.000 0.471 25 A N 1.335 124.035 122.820 -0.200 0.000 2.425 25 A HA 0.509 4.830 4.320 0.002 0.000 0.242 25 A C -2.157 175.186 177.584 -0.402 0.000 1.077 25 A CA -1.121 50.636 52.037 -0.467 0.000 0.781 25 A CB -0.244 18.513 19.000 -0.405 0.000 1.020 25 A HN 0.288 nan 8.150 nan 0.000 0.494 26 P HA 0.155 nan 4.420 nan 0.000 0.272 26 P C -0.968 176.216 177.300 -0.193 0.000 1.223 26 P CA -0.165 62.770 63.100 -0.276 0.000 0.784 26 P CB 0.526 32.081 31.700 -0.242 0.000 0.923 27 D N 2.188 122.518 120.400 -0.117 0.000 2.210 27 D HA 0.099 4.740 4.640 0.002 0.000 0.249 27 D C 0.496 176.760 176.300 -0.060 0.000 1.078 27 D CA -0.213 53.738 54.000 -0.083 0.000 0.875 27 D CB 0.543 41.305 40.800 -0.064 0.000 1.175 27 D HN 0.331 nan 8.370 nan 0.000 0.440 28 K N -0.206 120.164 120.400 -0.049 0.000 3.096 28 K HA -0.176 4.146 4.320 0.002 0.000 0.266 28 K C -0.059 176.527 176.600 -0.023 0.000 1.043 28 K CA 0.212 56.480 56.287 -0.032 0.000 0.758 28 K CB -1.494 30.989 32.500 -0.029 0.000 1.260 28 K HN 0.378 nan 8.250 nan 0.000 0.481 29 S N 0.496 116.181 115.700 -0.025 0.000 2.537 29 S HA 0.072 4.543 4.470 0.002 0.000 0.286 29 S C 1.068 175.678 174.600 0.017 0.000 1.299 29 S CA -0.072 58.127 58.200 -0.002 0.000 1.067 29 S CB 0.723 63.927 63.200 0.006 0.000 0.864 29 S HN 0.306 nan 8.310 nan 0.000 0.494 30 K N 2.217 122.629 120.400 0.021 0.000 2.426 30 K HA 0.071 4.393 4.320 0.002 0.000 0.193 30 K C 0.641 177.262 176.600 0.035 0.000 1.028 30 K CA 0.505 56.806 56.287 0.023 0.000 1.047 30 K CB 0.192 32.703 32.500 0.017 0.000 0.821 30 K HN 0.813 nan 8.250 nan 0.000 0.513 31 T N -2.270 112.314 114.554 0.050 0.000 2.916 31 T HA 0.313 4.664 4.350 0.002 0.000 0.292 31 T C -0.448 174.305 174.700 0.087 0.000 1.064 31 T CA -1.121 61.015 62.100 0.060 0.000 1.011 31 T CB 2.065 70.968 68.868 0.058 0.000 1.152 31 T HN -0.038 nan 8.240 nan 0.000 0.510 32 R N 0.867 121.412 120.500 0.076 0.000 2.484 32 R HA 0.192 4.533 4.340 0.002 0.000 0.293 32 R C -1.345 175.031 176.300 0.126 0.000 1.023 32 R CA -0.282 55.871 56.100 0.088 0.000 1.037 32 R CB -0.057 30.271 30.300 0.047 0.000 0.951 32 R HN 0.770 nan 8.270 nan 0.000 0.418 33 Y N 4.256 124.569 120.300 0.021 0.000 2.335 33 Y HA 0.358 4.909 4.550 0.002 0.000 0.338 33 Y C -1.077 174.840 175.900 0.028 0.000 0.977 33 Y CA -0.718 57.398 58.100 0.027 0.000 1.114 33 Y CB 1.417 39.896 38.460 0.031 0.000 1.182 33 Y HN 0.246 nan 8.280 nan 0.000 0.463 34 V N 8.161 127.877 119.914 -0.331 0.000 2.384 34 V HA 0.370 4.491 4.120 0.002 0.000 0.287 34 V C -0.228 175.761 176.094 -0.176 0.000 1.020 34 V CA -0.779 61.422 62.300 -0.165 0.000 0.850 34 V CB 1.244 32.988 31.823 -0.132 0.000 0.987 34 V HN 0.648 nan 8.190 nan 0.000 0.436 35 I N 5.485 126.062 120.570 0.011 0.000 2.312 35 I HA 0.334 4.505 4.170 0.002 0.000 0.290 35 I C -0.870 175.311 176.117 0.107 0.000 1.008 35 I CA -0.654 60.690 61.300 0.073 0.000 1.226 35 I CB 1.060 39.131 38.000 0.118 0.000 1.371 35 I HN 0.599 nan 8.210 nan 0.000 0.468 36 Y N 7.763 128.049 120.300 -0.024 0.000 2.328 36 Y HA 0.528 5.079 4.550 0.002 0.000 0.337 36 Y C -0.771 175.117 175.900 -0.021 0.000 1.008 36 Y CA -1.147 56.937 58.100 -0.026 0.000 1.129 36 Y CB 1.198 39.645 38.460 -0.023 0.000 1.185 36 Y HN 0.231 nan 8.280 nan 0.000 0.476 37 V N 7.606 127.349 119.914 -0.285 0.000 2.313 37 V HA 0.309 4.431 4.120 0.002 0.000 0.278 37 V C 0.043 175.822 176.094 -0.525 0.000 1.017 37 V CA -1.209 60.843 62.300 -0.413 0.000 0.823 37 V CB 0.673 32.279 31.823 -0.361 0.000 1.010 37 V HN 0.708 nan 8.190 nan 0.000 0.443 38 K N 3.588 123.650 120.400 -0.564 0.000 2.286 38 K HA 0.238 4.559 4.320 0.002 0.000 0.256 38 K C 0.682 177.289 176.600 0.011 0.000 0.999 38 K CA -0.514 55.563 56.287 -0.350 0.000 0.908 38 K CB 0.755 33.126 32.500 -0.214 0.000 0.981 38 K HN 0.790 nan 8.250 nan 0.000 0.500 39 R N -0.126 120.404 120.500 0.050 0.000 2.698 39 R HA 0.249 4.590 4.340 0.002 0.000 0.266 39 R C 0.191 176.555 176.300 0.107 0.000 1.026 39 R CA 0.156 56.317 56.100 0.102 0.000 1.102 39 R CB 0.060 30.406 30.300 0.076 0.000 0.978 39 R HN 0.748 nan 8.270 nan 0.000 0.436 40 G N 0.532 109.394 108.800 0.103 0.000 2.353 40 G HA2 0.093 4.054 3.960 0.002 0.000 0.308 40 G HA3 0.093 4.054 3.960 0.002 0.000 0.308 40 G C -1.418 173.463 174.900 -0.033 0.000 1.418 40 G CA -0.840 44.219 45.100 -0.068 0.000 0.966 40 G HN 0.564 nan 8.290 nan 0.000 0.638 41 T N 1.002 115.442 114.554 -0.190 0.000 2.770 41 T HA 0.602 4.953 4.350 0.002 0.000 0.283 41 T C -1.251 173.325 174.700 -0.206 0.000 0.988 41 T CA 0.008 62.073 62.100 -0.058 0.000 0.957 41 T CB 0.719 69.572 68.868 -0.024 0.000 0.930 41 T HN 0.388 nan 8.240 nan 0.000 0.443 42 Y N 2.099 122.411 120.300 0.019 0.000 2.345 42 Y HA 0.400 4.952 4.550 0.002 0.000 0.331 42 Y C 0.613 176.526 175.900 0.023 0.000 0.959 42 Y CA -1.050 57.061 58.100 0.018 0.000 1.204 42 Y CB 1.133 39.603 38.460 0.017 0.000 1.135 42 Y HN 0.415 nan 8.280 nan 0.000 0.477 43 K N 4.772 125.238 120.400 0.110 0.000 2.142 43 K HA 0.209 4.530 4.320 0.002 0.000 0.250 43 K C -0.827 175.824 176.600 0.084 0.000 1.148 43 K CA -0.059 56.275 56.287 0.079 0.000 1.040 43 K CB 0.009 32.533 32.500 0.039 0.000 1.569 43 K HN 0.741 nan 8.250 nan 0.000 0.361 44 E N 0.960 121.217 120.200 0.094 0.000 2.392 44 E HA 0.260 4.611 4.350 0.002 0.000 0.279 44 E C -1.297 175.336 176.600 0.055 0.000 0.964 44 E CA -1.209 55.234 56.400 0.071 0.000 0.777 44 E CB 1.016 30.762 29.700 0.077 0.000 1.249 44 E HN 0.091 nan 8.360 nan 0.000 0.449 45 N N 0.529 119.252 118.700 0.037 0.000 2.457 45 N HA 0.360 5.101 4.740 0.002 0.000 0.250 45 N C -1.345 174.167 175.510 0.005 0.000 0.982 45 N CA -0.366 52.698 53.050 0.024 0.000 0.941 45 N CB 1.764 40.264 38.487 0.022 0.000 1.120 45 N HN 0.221 nan 8.380 nan 0.000 0.505 46 V N 1.382 121.292 119.914 -0.007 0.000 2.581 46 V HA 0.435 4.557 4.120 0.002 0.000 0.303 46 V C -0.043 176.012 176.094 -0.065 0.000 1.041 46 V CA -0.719 61.564 62.300 -0.029 0.000 0.907 46 V CB 1.764 33.575 31.823 -0.021 0.000 0.994 46 V HN 0.616 nan 8.190 nan 0.000 0.442 47 E N 2.602 122.752 120.200 -0.083 0.000 2.234 47 E HA 0.614 4.965 4.350 0.002 0.000 0.266 47 E C -1.802 174.710 176.600 -0.147 0.000 0.877 47 E CA -0.550 55.776 56.400 -0.123 0.000 0.758 47 E CB 2.215 31.857 29.700 -0.097 0.000 1.170 47 E HN 0.449 nan 8.360 nan 0.000 0.415 48 V N 4.053 123.832 119.914 -0.226 0.000 2.275 48 V HA 0.489 4.610 4.120 0.002 0.000 0.272 48 V C 0.414 176.376 176.094 -0.220 0.000 1.028 48 V CA -0.439 61.716 62.300 -0.243 0.000 0.810 48 V CB 0.500 32.067 31.823 -0.426 0.000 1.043 48 V HN 0.816 nan 8.190 nan 0.000 0.453 49 A N 3.835 126.569 122.820 -0.144 0.000 2.280 49 A HA 0.482 4.803 4.320 0.002 0.000 0.268 49 A C 1.688 179.208 177.584 -0.107 0.000 1.111 49 A CA 0.373 52.340 52.037 -0.116 0.000 0.814 49 A CB 0.345 19.296 19.000 -0.082 0.000 1.093 49 A HN 1.038 nan 8.150 nan 0.000 0.498 50 S N 0.390 116.038 115.700 -0.086 0.000 2.419 50 S HA -0.192 4.279 4.470 0.002 0.000 0.233 50 S C 1.258 175.820 174.600 -0.063 0.000 1.016 50 S CA 1.380 59.535 58.200 -0.075 0.000 0.974 50 S CB -0.658 62.504 63.200 -0.062 0.000 0.786 50 S HN 0.869 nan 8.310 nan 0.000 0.492 51 N N 1.142 119.806 118.700 -0.061 0.000 2.457 51 N HA -0.055 4.686 4.740 0.002 0.000 0.180 51 N C -0.099 175.376 175.510 -0.058 0.000 1.050 51 N CA 0.416 53.433 53.050 -0.055 0.000 0.906 51 N CB -0.260 38.196 38.487 -0.052 0.000 0.968 51 N HN 0.216 nan 8.380 nan 0.000 0.445 52 K N 1.437 121.798 120.400 -0.064 0.000 2.142 52 K HA 0.274 4.595 4.320 0.002 0.000 0.250 52 K C -0.134 176.453 176.600 -0.022 0.000 1.148 52 K CA 0.006 56.259 56.287 -0.057 0.000 1.040 52 K CB 0.174 32.635 32.500 -0.066 0.000 1.569 52 K HN 0.288 nan 8.250 nan 0.000 0.361 53 M N 1.216 120.807 119.600 -0.015 0.000 2.314 53 M HA 0.161 4.643 4.480 0.002 0.000 0.342 53 M C 0.461 176.789 176.300 0.047 0.000 1.171 53 M CA -0.168 55.138 55.300 0.010 0.000 1.098 53 M CB 0.689 33.283 32.600 -0.010 0.000 1.559 53 M HN 0.450 nan 8.290 nan 0.000 0.459 54 N N 1.200 119.941 118.700 0.069 0.000 2.735 54 N HA -0.171 4.570 4.740 0.002 0.000 0.248 54 N C -1.271 174.313 175.510 0.123 0.000 1.083 54 N CA 0.576 53.675 53.050 0.082 0.000 0.703 54 N CB -1.194 37.331 38.487 0.064 0.000 1.005 54 N HN 0.603 nan 8.380 nan 0.000 0.550 55 L N 0.561 121.887 121.223 0.171 0.000 2.292 55 L HA 0.389 4.730 4.340 0.002 0.000 0.284 55 L C 0.631 177.574 176.870 0.121 0.000 1.065 55 L CA -0.190 54.780 54.840 0.217 0.000 0.806 55 L CB 1.125 43.351 42.059 0.278 0.000 1.175 55 L HN 0.158 nan 8.230 nan 0.000 0.431 56 M N 5.920 125.558 119.600 0.063 0.000 2.167 56 M HA 0.472 4.953 4.480 0.002 0.000 0.333 56 M C -1.266 175.018 176.300 -0.027 0.000 1.030 56 M CA -0.349 54.906 55.300 -0.074 0.000 0.963 56 M CB 1.106 33.672 32.600 -0.056 0.000 1.589 56 M HN 0.437 nan 8.290 nan 0.000 0.431 57 I N 5.636 126.146 120.570 -0.100 0.000 2.330 57 I HA 0.434 4.606 4.170 0.002 0.000 0.289 57 I C -1.028 175.067 176.117 -0.035 0.000 1.001 57 I CA -0.775 60.522 61.300 -0.006 0.000 1.193 57 I CB 1.701 39.749 38.000 0.081 0.000 1.345 57 I HN 0.455 nan 8.210 nan 0.000 0.461 58 V N 6.458 126.387 119.914 0.025 0.000 2.588 58 V HA 0.806 4.927 4.120 0.002 0.000 0.304 58 V C 0.179 176.361 176.094 0.147 0.000 1.042 58 V CA -0.066 62.266 62.300 0.053 0.000 0.877 58 V CB 1.758 33.601 31.823 0.034 0.000 0.996 58 V HN 0.807 nan 8.190 nan 0.000 0.425 59 G N 2.999 111.865 108.800 0.110 0.000 2.583 59 G HA2 0.294 4.255 3.960 0.002 0.000 0.280 59 G HA3 0.294 4.255 3.960 0.002 0.000 0.280 59 G C 0.028 175.075 174.900 0.245 0.000 1.376 59 G CA -0.102 45.076 45.100 0.129 0.000 1.043 59 G HN 0.633 nan 8.290 nan 0.000 0.538 60 D N -0.367 120.157 120.400 0.205 0.000 2.325 60 D HA 0.344 4.985 4.640 0.002 0.000 0.225 60 D C 0.910 177.277 176.300 0.111 0.000 1.096 60 D CA 1.088 55.225 54.000 0.230 0.000 0.844 60 D CB 0.174 41.089 40.800 0.192 0.000 0.925 60 D HN 0.822 nan 8.370 nan 0.000 0.513 61 G N 0.858 109.693 108.800 0.058 0.000 2.453 61 G HA2 -0.131 3.831 3.960 0.002 0.000 0.665 61 G HA3 -0.131 3.831 3.960 0.002 0.000 0.665 61 G C 0.818 175.673 174.900 -0.074 0.000 1.411 61 G CA -0.145 44.947 45.100 -0.015 0.000 0.889 61 G HN 0.088 nan 8.290 nan 0.000 0.651 62 M N -0.001 119.463 119.600 -0.226 0.000 2.460 62 M HA 0.130 4.611 4.480 0.002 0.000 0.263 62 M C 1.586 177.707 176.300 -0.298 0.000 1.071 62 M CA 1.550 56.675 55.300 -0.292 0.000 1.096 62 M CB -0.290 32.059 32.600 -0.419 0.000 1.408 62 M HN 0.542 nan 8.290 nan 0.000 0.463 63 Y N 0.077 120.376 120.300 -0.001 0.000 2.509 63 Y HA 0.420 4.971 4.550 0.002 0.000 0.270 63 Y C 2.593 178.500 175.900 0.012 0.000 1.103 63 Y CA 0.066 58.157 58.100 -0.014 0.000 1.278 63 Y CB -0.014 38.427 38.460 -0.032 0.000 1.087 63 Y HN 0.353 nan 8.280 nan 0.000 0.542 64 A N -0.530 122.370 122.820 0.133 0.000 1.997 64 A HA 0.130 4.451 4.320 0.002 0.000 0.212 64 A C 0.889 178.537 177.584 0.108 0.000 1.178 64 A CA 0.726 52.830 52.037 0.112 0.000 0.698 64 A CB -0.227 18.834 19.000 0.103 0.000 0.842 64 A HN 0.112 nan 8.150 nan 0.000 0.458 65 T N 1.086 115.701 114.554 0.103 0.000 2.786 65 T HA 0.546 4.898 4.350 0.002 0.000 0.283 65 T C -0.906 173.871 174.700 0.129 0.000 0.992 65 T CA -0.104 62.079 62.100 0.138 0.000 0.954 65 T CB 1.421 70.344 68.868 0.092 0.000 0.934 65 T HN 0.095 nan 8.240 nan 0.000 0.440 66 T N 4.440 119.106 114.554 0.187 0.000 2.841 66 T HA 0.499 4.851 4.350 0.002 0.000 0.285 66 T C -0.413 174.412 174.700 0.209 0.000 0.991 66 T CA -0.683 61.511 62.100 0.156 0.000 0.966 66 T CB 0.751 69.693 68.868 0.123 0.000 0.962 66 T HN 0.331 nan 8.240 nan 0.000 0.438 67 I N 2.985 123.642 120.570 0.145 0.000 2.336 67 I HA 0.498 4.669 4.170 0.002 0.000 0.292 67 I C 0.586 176.774 176.117 0.118 0.000 0.991 67 I CA -0.431 60.953 61.300 0.140 0.000 1.227 67 I CB 1.033 39.084 38.000 0.085 0.000 1.366 67 I HN 0.555 nan 8.210 nan 0.000 0.466 68 T N 3.961 118.584 114.554 0.115 0.000 2.900 68 T HA 0.884 5.235 4.350 0.002 0.000 0.295 68 T C -0.331 174.417 174.700 0.079 0.000 1.044 68 T CA -0.427 61.728 62.100 0.092 0.000 0.995 68 T CB 1.995 70.912 68.868 0.082 0.000 1.072 68 T HN 0.960 nan 8.240 nan 0.000 0.473 69 G N 0.436 109.280 108.800 0.073 0.000 2.645 69 G HA2 0.531 4.493 3.960 0.002 0.000 0.292 69 G HA3 0.531 4.493 3.960 0.002 0.000 0.292 69 G C -0.335 174.603 174.900 0.063 0.000 1.415 69 G CA -0.076 45.061 45.100 0.063 0.000 0.785 69 G HN 1.145 nan 8.290 nan 0.000 0.483 70 S N -0.873 114.860 115.700 0.055 0.000 3.101 70 S HA 0.321 4.792 4.470 0.002 0.000 0.252 70 S C 0.252 174.881 174.600 0.048 0.000 0.920 70 S CA -0.364 57.867 58.200 0.051 0.000 1.158 70 S CB -0.593 62.630 63.200 0.039 0.000 1.125 70 S HN 0.519 nan 8.310 nan 0.000 0.608 71 L N 3.087 124.342 121.223 0.054 0.000 2.461 71 L HA 0.456 4.797 4.340 0.002 0.000 0.272 71 L C 0.281 177.187 176.870 0.061 0.000 1.197 71 L CA 0.029 54.902 54.840 0.055 0.000 0.836 71 L CB 0.009 42.104 42.059 0.060 0.000 1.105 71 L HN 0.672 nan 8.230 nan 0.000 0.477 72 N N -0.665 118.069 118.700 0.056 0.000 3.127 72 N HA 0.212 4.953 4.740 0.002 0.000 0.239 72 N C -0.262 175.277 175.510 0.048 0.000 1.407 72 N CA -0.939 52.141 53.050 0.050 0.000 0.891 72 N CB 1.225 39.731 38.487 0.031 0.000 1.447 72 N HN 0.040 nan 8.380 nan 0.000 0.507 73 V N 0.276 120.215 119.914 0.042 0.000 2.453 73 V HA -0.126 3.996 4.120 0.002 0.000 0.247 73 V C 1.987 178.099 176.094 0.029 0.000 1.048 73 V CA 1.313 63.639 62.300 0.042 0.000 1.049 73 V CB -0.405 31.438 31.823 0.033 0.000 0.672 73 V HN 0.636 nan 8.190 nan 0.000 0.457 74 V N 0.268 120.192 119.914 0.016 0.000 2.392 74 V HA -0.238 3.883 4.120 0.002 0.000 0.249 74 V C 1.884 177.987 176.094 0.015 0.000 1.059 74 V CA 2.122 64.428 62.300 0.010 0.000 1.051 74 V CB -0.525 31.296 31.823 -0.002 0.000 0.658 74 V HN 0.584 nan 8.190 nan 0.000 0.455 75 D N -0.647 119.765 120.400 0.020 0.000 2.340 75 D HA 0.225 4.866 4.640 0.002 0.000 0.220 75 D C 1.612 177.929 176.300 0.029 0.000 1.039 75 D CA 1.071 55.084 54.000 0.022 0.000 0.866 75 D CB 0.683 41.496 40.800 0.021 0.000 0.913 75 D HN 0.524 nan 8.370 nan 0.000 0.523 76 G N 0.282 109.103 108.800 0.036 0.000 2.192 76 G HA2 -0.216 3.745 3.960 0.002 0.000 0.193 76 G HA3 -0.216 3.745 3.960 0.002 0.000 0.193 76 G C 0.459 175.393 174.900 0.057 0.000 0.999 76 G CA 0.169 45.295 45.100 0.043 0.000 0.659 76 G HN 0.350 nan 8.290 nan 0.000 0.503 77 S N 0.951 116.689 115.700 0.065 0.000 2.592 77 S HA 0.606 5.078 4.470 0.002 0.000 0.271 77 S C 1.202 175.867 174.600 0.109 0.000 1.326 77 S CA 0.890 59.142 58.200 0.087 0.000 1.024 77 S CB 0.561 63.815 63.200 0.089 0.000 0.921 77 S HN 1.361 nan 8.310 nan 0.000 0.527 78 T N 2.089 116.730 114.554 0.144 0.000 2.860 78 T HA 0.198 4.549 4.350 0.002 0.000 0.299 78 T C 1.516 176.353 174.700 0.230 0.000 1.045 78 T CA -0.225 61.989 62.100 0.190 0.000 1.071 78 T CB 0.340 69.349 68.868 0.235 0.000 0.985 78 T HN 0.605 nan 8.240 nan 0.000 0.537 79 T N 1.077 115.786 114.554 0.259 0.000 2.665 79 T HA -0.121 4.231 4.350 0.002 0.000 0.268 79 T C 1.281 176.261 174.700 0.468 0.000 1.035 79 T CA 1.789 64.069 62.100 0.299 0.000 1.151 79 T CB -0.701 68.321 68.868 0.257 0.000 0.862 79 T HN 0.636 nan 8.240 nan 0.000 0.438 80 F N 1.770 121.972 119.950 0.421 0.000 2.126 80 F HA -0.093 4.435 4.527 0.002 0.000 0.299 80 F C 2.266 178.200 175.800 0.224 0.000 1.096 80 F CA 1.362 59.608 58.000 0.410 0.000 1.255 80 F CB -0.005 39.175 39.000 0.300 0.000 0.997 80 F HN -0.064 nan 8.300 nan 0.000 0.479 81 R N -0.376 120.305 120.500 0.301 0.000 2.334 81 R HA 0.044 4.385 4.340 0.002 0.000 0.220 81 R C 1.990 178.350 176.300 0.099 0.000 0.917 81 R CA 0.674 56.861 56.100 0.145 0.000 1.073 81 R CB -0.151 30.268 30.300 0.198 0.000 1.056 81 R HN 0.350 nan 8.270 nan 0.000 0.506 82 S N -0.046 115.733 115.700 0.131 0.000 2.527 82 S HA 0.110 4.581 4.470 0.002 0.000 0.222 82 S C 1.067 175.723 174.600 0.094 0.000 0.985 82 S CA -0.109 58.159 58.200 0.113 0.000 0.921 82 S CB 0.231 63.512 63.200 0.134 0.000 0.772 82 S HN 0.225 nan 8.310 nan 0.000 0.529 83 A N 1.770 124.634 122.820 0.073 0.000 2.546 83 A HA 0.364 4.685 4.320 0.002 0.000 0.243 83 A C 1.394 179.002 177.584 0.041 0.000 1.063 83 A CA 0.286 52.359 52.037 0.060 0.000 0.757 83 A CB -0.271 18.726 19.000 -0.005 0.000 0.991 83 A HN 0.371 nan 8.150 nan 0.000 0.503 84 T N 1.983 116.575 114.554 0.064 0.000 2.684 84 T HA -0.076 4.275 4.350 0.002 0.000 0.267 84 T C 0.732 175.453 174.700 0.035 0.000 1.036 84 T CA 1.728 63.862 62.100 0.057 0.000 1.148 84 T CB -0.277 68.638 68.868 0.078 0.000 0.863 84 T HN 0.512 nan 8.240 nan 0.000 0.436 85 L N 0.480 121.723 121.223 0.034 0.000 2.385 85 L HA 0.685 5.026 4.340 0.002 0.000 0.273 85 L C -1.450 175.391 176.870 -0.047 0.000 0.990 85 L CA -0.794 54.047 54.840 0.002 0.000 0.821 85 L CB 1.591 43.678 42.059 0.046 0.000 1.279 85 L HN 0.084 nan 8.230 nan 0.000 0.412 86 A N 4.152 126.894 122.820 -0.131 0.000 2.356 86 A HA 0.940 5.261 4.320 0.002 0.000 0.310 86 A C -1.128 176.270 177.584 -0.311 0.000 1.075 86 A CA -0.165 51.740 52.037 -0.219 0.000 0.746 86 A CB 1.671 20.509 19.000 -0.271 0.000 1.221 86 A HN 0.908 nan 8.150 nan 0.000 0.443 87 A N 1.499 124.088 122.820 -0.385 0.000 2.381 87 A HA 0.641 4.962 4.320 0.002 0.000 0.299 87 A C 0.214 177.565 177.584 -0.388 0.000 1.049 87 A CA 0.118 51.806 52.037 -0.581 0.000 0.715 87 A CB 1.200 19.429 19.000 -1.286 0.000 1.222 87 A HN 1.995 nan 8.150 nan 0.000 0.428 88 V N 0.291 120.019 119.914 -0.310 0.000 3.451 88 V HA 0.438 4.560 4.120 0.002 0.000 0.288 88 V C 0.874 176.877 176.094 -0.151 0.000 1.502 88 V CA 0.523 62.705 62.300 -0.196 0.000 1.026 88 V CB -0.156 31.574 31.823 -0.156 0.000 0.840 88 V HN 1.216 nan 8.190 nan 0.000 0.437 89 G N 1.677 110.375 108.800 -0.169 0.000 2.334 89 G HA2 0.270 4.231 3.960 0.002 0.000 0.261 89 G HA3 0.270 4.231 3.960 0.002 0.000 0.261 89 G C -0.006 174.873 174.900 -0.034 0.000 1.257 89 G CA 0.122 45.168 45.100 -0.090 0.000 0.935 89 G HN 0.609 nan 8.290 nan 0.000 0.480 90 Q N 1.446 121.218 119.800 -0.046 0.000 2.310 90 Q HA 0.236 4.577 4.340 0.002 0.000 0.315 90 Q C 1.446 177.436 176.000 -0.017 0.000 1.081 90 Q CA 1.269 57.038 55.803 -0.058 0.000 0.981 90 Q CB 0.093 28.786 28.738 -0.074 0.000 1.184 90 Q HN 1.284 nan 8.270 nan 0.000 0.389 91 G N 3.583 112.356 108.800 -0.046 0.000 2.162 91 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 91 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 91 G C -0.187 174.758 174.900 0.076 0.000 0.976 91 G CA 0.067 45.163 45.100 -0.006 0.000 0.655 91 G HN 0.693 nan 8.290 nan 0.000 0.533 92 F N 1.183 121.100 119.950 -0.055 0.000 2.629 92 F HA 0.454 4.982 4.527 0.002 0.000 0.377 92 F C 0.670 176.461 175.800 -0.016 0.000 1.101 92 F CA -0.133 57.847 58.000 -0.033 0.000 1.301 92 F CB 0.251 39.221 39.000 -0.050 0.000 1.062 92 F HN 0.142 nan 8.300 nan 0.000 0.583 93 I N 7.402 127.554 120.570 -0.696 0.000 2.466 93 I HA 0.314 4.485 4.170 0.002 0.000 0.289 93 I C -1.351 174.227 176.117 -0.898 0.000 1.026 93 I CA -1.027 59.925 61.300 -0.580 0.000 1.078 93 I CB 1.870 39.720 38.000 -0.249 0.000 1.249 93 I HN 0.439 nan 8.210 nan 0.000 0.429 94 L N 6.459 127.284 121.223 -0.662 0.000 2.362 94 L HA 0.605 4.946 4.340 0.002 0.000 0.275 94 L C -0.898 175.858 176.870 -0.190 0.000 0.998 94 L CA 0.134 54.722 54.840 -0.420 0.000 0.820 94 L CB 1.692 43.605 42.059 -0.244 0.000 1.270 94 L HN 0.694 nan 8.230 nan 0.000 0.415 95 Q N 2.871 122.603 119.800 -0.114 0.000 2.391 95 Q HA 0.297 4.638 4.340 0.002 0.000 0.279 95 Q C -1.314 174.670 176.000 -0.027 0.000 1.028 95 Q CA -0.577 55.189 55.803 -0.063 0.000 0.836 95 Q CB 1.765 30.464 28.738 -0.064 0.000 1.414 95 Q HN 0.747 nan 8.270 nan 0.000 0.397 96 D N 1.506 121.891 120.400 -0.025 0.000 2.689 96 D HA -0.216 4.425 4.640 0.002 0.000 0.237 96 D C -0.820 175.473 176.300 -0.011 0.000 1.148 96 D CA 1.467 55.453 54.000 -0.025 0.000 0.656 96 D CB -0.859 39.940 40.800 -0.002 0.000 1.050 96 D HN 0.523 nan 8.370 nan 0.000 0.426 97 I N -0.806 119.755 120.570 -0.016 0.000 2.908 97 I HA 0.341 4.513 4.170 0.002 0.000 0.300 97 I C -1.176 174.952 176.117 0.018 0.000 1.385 97 I CA -0.843 60.463 61.300 0.009 0.000 1.004 97 I CB 2.223 40.235 38.000 0.020 0.000 1.309 97 I HN 0.200 nan 8.210 nan 0.000 0.449 98 C N 7.560 126.884 119.300 0.041 0.000 2.329 98 C HA 0.690 5.152 4.460 0.002 0.000 0.329 98 C C -0.763 174.280 174.990 0.089 0.000 1.275 98 C CA -0.487 58.569 59.018 0.064 0.000 1.726 98 C CB 0.262 28.042 27.740 0.066 0.000 2.291 98 C HN 0.480 nan 8.230 nan 0.000 0.514 99 I N 6.291 126.925 120.570 0.107 0.000 2.378 99 I HA 0.456 4.627 4.170 0.002 0.000 0.291 99 I C -0.130 176.056 176.117 0.115 0.000 0.992 99 I CA 0.116 61.485 61.300 0.114 0.000 1.154 99 I CB 1.212 39.291 38.000 0.132 0.000 1.315 99 I HN 0.874 nan 8.210 nan 0.000 0.448 100 Q N 4.854 124.717 119.800 0.105 0.000 2.421 100 Q HA 0.568 4.909 4.340 0.002 0.000 0.280 100 Q C -1.336 174.724 176.000 0.100 0.000 1.085 100 Q CA -0.947 54.916 55.803 0.100 0.000 0.807 100 Q CB 2.999 31.791 28.738 0.090 0.000 1.405 100 Q HN 0.473 nan 8.270 nan 0.000 0.419 101 N N 0.960 119.724 118.700 0.106 0.000 2.442 101 N HA 0.195 4.936 4.740 0.002 0.000 0.274 101 N C -0.551 175.032 175.510 0.123 0.000 1.002 101 N CA -0.227 52.888 53.050 0.108 0.000 0.910 101 N CB 2.053 40.609 38.487 0.115 0.000 1.244 101 N HN 0.835 nan 8.380 nan 0.000 0.492 102 T N 0.194 114.808 114.554 0.100 0.000 3.163 102 T HA 0.226 4.577 4.350 0.002 0.000 0.252 102 T C 1.575 176.314 174.700 0.063 0.000 1.056 102 T CA 0.233 62.393 62.100 0.099 0.000 0.947 102 T CB 0.171 69.082 68.868 0.071 0.000 1.016 102 T HN 0.377 nan 8.240 nan 0.000 0.554 103 A N 1.746 124.600 122.820 0.057 0.000 1.917 103 A HA 0.446 4.767 4.320 0.002 0.000 0.219 103 A C 1.696 179.245 177.584 -0.057 0.000 1.182 103 A CA 1.068 53.112 52.037 0.011 0.000 0.633 103 A CB -1.306 17.708 19.000 0.023 0.000 0.819 103 A HN 1.677 nan 8.150 nan 0.000 0.448 104 G N -2.811 105.929 108.800 -0.100 0.000 2.707 104 G HA2 -0.034 3.927 3.960 0.002 0.000 0.686 104 G HA3 -0.034 3.927 3.960 0.002 0.000 0.686 104 G C -1.425 173.233 174.900 -0.404 0.000 1.315 104 G CA -0.206 44.641 45.100 -0.422 0.000 0.832 104 G HN 0.192 nan 8.290 nan 0.000 0.573 105 P HA 0.003 nan 4.420 nan 0.000 0.218 105 P C 1.878 179.077 177.300 -0.168 0.000 1.149 105 P CA 2.378 65.290 63.100 -0.313 0.000 0.817 105 P CB -0.089 31.411 31.700 -0.333 0.000 0.785 106 A N -0.191 122.527 122.820 -0.170 0.000 2.209 106 A HA -0.068 4.253 4.320 0.002 0.000 0.212 106 A C 1.865 179.407 177.584 -0.070 0.000 1.158 106 A CA 1.066 53.043 52.037 -0.100 0.000 0.742 106 A CB -0.682 18.263 19.000 -0.092 0.000 0.790 106 A HN 0.017 nan 8.150 nan 0.000 0.472 107 K N 0.352 120.708 120.400 -0.073 0.000 2.417 107 K HA 0.111 4.432 4.320 0.002 0.000 0.196 107 K C -0.298 176.285 176.600 -0.028 0.000 1.023 107 K CA 0.249 56.512 56.287 -0.040 0.000 1.122 107 K CB -0.155 32.327 32.500 -0.030 0.000 0.850 107 K HN 0.447 nan 8.250 nan 0.000 0.521 108 D N 0.681 121.057 120.400 -0.039 0.000 3.307 108 D HA -0.250 4.392 4.640 0.002 0.000 0.197 108 D C -0.113 176.166 176.300 -0.035 0.000 1.363 108 D CA 1.179 55.156 54.000 -0.039 0.000 1.100 108 D CB -0.695 40.083 40.800 -0.037 0.000 0.616 108 D HN 0.067 nan 8.370 nan 0.000 0.719 109 Q N 0.612 120.380 119.800 -0.053 0.000 2.247 109 Q HA 0.455 4.796 4.340 0.002 0.000 0.288 109 Q C -0.326 175.677 176.000 0.005 0.000 1.079 109 Q CA 1.112 56.874 55.803 -0.068 0.000 0.932 109 Q CB 0.622 29.296 28.738 -0.106 0.000 1.133 109 Q HN 0.492 nan 8.270 nan 0.000 0.377 110 A N 2.776 125.617 122.820 0.035 0.000 2.684 110 A HA 0.435 4.756 4.320 0.002 0.000 0.289 110 A C -0.977 176.681 177.584 0.123 0.000 1.139 110 A CA -0.697 51.388 52.037 0.080 0.000 0.793 110 A CB 0.753 19.795 19.000 0.070 0.000 1.334 110 A HN 0.452 nan 8.150 nan 0.000 0.408 111 V N 2.327 122.340 119.914 0.164 0.000 2.530 111 V HA 0.407 4.528 4.120 0.002 0.000 0.282 111 V C 1.473 177.673 176.094 0.176 0.000 1.048 111 V CA 0.712 63.147 62.300 0.225 0.000 0.997 111 V CB 1.039 33.050 31.823 0.312 0.000 0.987 111 V HN 1.071 nan 8.190 nan 0.000 0.477 112 A N 5.020 127.949 122.820 0.181 0.000 1.835 112 A HA 0.233 4.555 4.320 0.002 0.000 0.213 112 A C 0.653 178.327 177.584 0.150 0.000 1.210 112 A CA 0.914 53.042 52.037 0.152 0.000 0.605 112 A CB -0.114 18.975 19.000 0.149 0.000 0.860 112 A HN 0.608 nan 8.150 nan 0.000 0.447 113 L N -0.403 120.929 121.223 0.183 0.000 2.333 113 L HA 0.599 4.940 4.340 0.002 0.000 0.280 113 L C -0.230 176.743 176.870 0.172 0.000 1.004 113 L CA -0.575 54.367 54.840 0.170 0.000 0.820 113 L CB 1.635 43.826 42.059 0.221 0.000 1.247 113 L HN 0.379 nan 8.230 nan 0.000 0.416 114 R N 4.256 124.800 120.500 0.073 0.000 2.387 114 R HA 0.790 5.131 4.340 0.002 0.000 0.314 114 R C -1.908 174.354 176.300 -0.063 0.000 0.958 114 R CA -0.592 55.503 56.100 -0.009 0.000 0.846 114 R CB 1.568 31.749 30.300 -0.198 0.000 1.147 114 R HN 0.544 nan 8.270 nan 0.000 0.447 115 V N 3.641 123.554 119.914 -0.002 0.000 2.444 115 V HA 0.534 4.655 4.120 0.002 0.000 0.294 115 V C 0.488 176.567 176.094 -0.026 0.000 1.022 115 V CA -0.514 61.785 62.300 -0.001 0.000 0.850 115 V CB 1.788 33.697 31.823 0.143 0.000 0.992 115 V HN 1.020 nan 8.190 nan 0.000 0.426 116 G N 2.976 111.716 108.800 -0.101 0.000 4.543 116 G HA2 0.569 4.531 3.960 0.002 0.000 0.286 116 G HA3 0.569 4.531 3.960 0.002 0.000 0.286 116 G C 0.091 174.948 174.900 -0.072 0.000 1.112 116 G CA 0.444 45.502 45.100 -0.070 0.000 0.870 116 G HN 0.937 nan 8.290 nan 0.000 0.540 117 A N 0.503 123.286 122.820 -0.062 0.000 2.271 117 A HA 0.617 4.938 4.320 0.002 0.000 0.317 117 A C -0.641 176.889 177.584 -0.089 0.000 1.245 117 A CA -0.488 51.507 52.037 -0.071 0.000 0.857 117 A CB 1.066 20.042 19.000 -0.039 0.000 1.175 117 A HN 0.209 nan 8.150 nan 0.000 0.512 118 D N 2.178 122.495 120.400 -0.139 0.000 2.372 118 D HA 0.323 4.964 4.640 0.002 0.000 0.243 118 D C 0.729 176.776 176.300 -0.421 0.000 1.121 118 D CA 0.436 54.288 54.000 -0.247 0.000 0.898 118 D CB 0.067 40.732 40.800 -0.225 0.000 1.202 118 D HN 0.547 nan 8.370 nan 0.000 0.428 119 M N 0.753 119.858 119.600 -0.824 0.000 2.249 119 M HA -0.236 4.245 4.480 0.002 0.000 0.198 119 M C -0.451 175.443 176.300 -0.677 0.000 0.394 119 M CA 0.351 54.684 55.300 -1.610 0.000 0.427 119 M CB -2.103 29.718 32.600 -1.299 0.000 1.307 119 M HN 0.377 nan 8.290 nan 0.000 0.924 120 S N -1.020 114.488 115.700 -0.321 0.000 2.578 120 S HA 0.833 5.304 4.470 0.002 0.000 0.283 120 S C -0.027 174.639 174.600 0.109 0.000 1.195 120 S CA -0.985 57.205 58.200 -0.017 0.000 1.050 120 S CB 2.818 66.049 63.200 0.051 0.000 1.012 120 S HN 0.223 nan 8.310 nan 0.000 0.511 121 V N 2.411 122.350 119.914 0.042 0.000 2.588 121 V HA 0.485 4.606 4.120 0.002 0.000 0.304 121 V C -1.080 174.891 176.094 -0.204 0.000 1.042 121 V CA -0.667 61.640 62.300 0.011 0.000 0.877 121 V CB 1.358 33.256 31.823 0.126 0.000 0.996 121 V HN 0.867 nan 8.190 nan 0.000 0.425 122 I N 4.460 124.811 120.570 -0.365 0.000 2.382 122 I HA 0.409 4.580 4.170 0.002 0.000 0.285 122 I C 0.032 176.042 176.117 -0.178 0.000 1.007 122 I CA 0.141 61.251 61.300 -0.317 0.000 1.142 122 I CB 1.181 38.878 38.000 -0.505 0.000 1.289 122 I HN 0.623 nan 8.210 nan 0.000 0.453 123 N N 6.051 124.695 118.700 -0.093 0.000 2.399 123 N HA 0.394 5.135 4.740 0.002 0.000 0.280 123 N C -0.489 175.011 175.510 -0.016 0.000 1.008 123 N CA -0.582 52.443 53.050 -0.042 0.000 0.894 123 N CB 1.034 39.508 38.487 -0.022 0.000 1.273 123 N HN 0.480 nan 8.380 nan 0.000 0.486 124 R N 0.974 121.478 120.500 0.008 0.000 3.336 124 R HA -0.160 4.182 4.340 0.002 0.000 0.260 124 R C -0.855 175.437 176.300 -0.012 0.000 1.032 124 R CA 0.321 56.421 56.100 0.000 0.000 0.693 124 R CB -2.554 27.736 30.300 -0.018 0.000 1.134 124 R HN 0.461 nan 8.270 nan 0.000 0.433 125 C N -0.221 119.100 119.300 0.035 0.000 2.470 125 C HA 0.601 5.062 4.460 0.002 0.000 0.341 125 C C 0.835 175.882 174.990 0.095 0.000 1.190 125 C CA -0.831 58.217 59.018 0.050 0.000 1.904 125 C CB 1.841 29.636 27.740 0.091 0.000 2.354 125 C HN 0.476 nan 8.230 nan 0.000 0.509 126 R N 1.908 122.457 120.500 0.081 0.000 2.360 126 R HA 0.618 4.959 4.340 0.002 0.000 0.318 126 R C -1.337 175.068 176.300 0.175 0.000 0.950 126 R CA -0.342 55.846 56.100 0.147 0.000 0.837 126 R CB 0.374 30.690 30.300 0.027 0.000 1.165 126 R HN 0.623 nan 8.270 nan 0.000 0.458 127 I N 3.835 124.541 120.570 0.225 0.000 2.355 127 I HA 0.282 4.453 4.170 0.002 0.000 0.288 127 I C -0.634 175.573 176.117 0.151 0.000 0.999 127 I CA -0.679 60.735 61.300 0.190 0.000 1.163 127 I CB 1.325 39.460 38.000 0.225 0.000 1.316 127 I HN 0.613 nan 8.210 nan 0.000 0.454 128 D N 5.903 126.370 120.400 0.110 0.000 2.620 128 D HA 0.780 5.421 4.640 0.002 0.000 0.252 128 D C -0.910 175.402 176.300 0.020 0.000 1.207 128 D CA -0.134 53.893 54.000 0.046 0.000 0.884 128 D CB 2.077 42.916 40.800 0.066 0.000 1.262 128 D HN 0.733 nan 8.370 nan 0.000 0.552 129 A N 2.825 125.605 122.820 -0.066 0.000 3.251 129 A HA 0.598 4.920 4.320 0.002 0.000 0.303 129 A C -1.212 176.232 177.584 -0.232 0.000 1.144 129 A CA -0.452 51.578 52.037 -0.012 0.000 0.606 129 A CB 0.206 19.266 19.000 0.100 0.000 1.494 129 A HN 0.418 nan 8.150 nan 0.000 0.653 130 Y N -0.415 119.863 120.300 -0.036 0.000 3.026 130 Y HA 0.423 4.975 4.550 0.002 0.000 0.160 130 Y C 1.046 176.927 175.900 -0.032 0.000 0.896 130 Y CA 0.829 58.890 58.100 -0.065 0.000 1.769 130 Y CB -0.258 38.164 38.460 -0.064 0.000 1.264 130 Y HN 0.649 nan 8.280 nan 0.000 0.400 131 Q N 1.392 121.284 119.800 0.153 0.000 2.288 131 Q HA 0.152 4.494 4.340 0.002 0.000 0.258 131 Q C -1.203 174.783 176.000 -0.023 0.000 0.957 131 Q CA 0.100 55.922 55.803 0.031 0.000 0.919 131 Q CB 0.319 29.041 28.738 -0.025 0.000 1.185 131 Q HN 0.486 nan 8.270 nan 0.000 0.408 132 D N 2.808 123.150 120.400 -0.096 0.000 2.835 132 D HA -0.164 4.477 4.640 0.002 0.000 0.230 132 D C 0.263 176.715 176.300 0.253 0.000 1.130 132 D CA 1.327 55.214 54.000 -0.187 0.000 0.738 132 D CB -1.318 39.148 40.800 -0.558 0.000 1.090 132 D HN 0.732 nan 8.370 nan 0.000 0.433 133 T N -0.712 113.995 114.554 0.255 0.000 2.624 133 T HA -0.173 4.179 4.350 0.002 0.000 0.268 133 T C 0.962 175.852 174.700 0.317 0.000 1.041 133 T CA 1.049 63.298 62.100 0.248 0.000 1.159 133 T CB 0.081 69.064 68.868 0.191 0.000 0.863 133 T HN 0.244 nan 8.240 nan 0.000 0.434 134 L N 0.891 122.343 121.223 0.382 0.000 2.345 134 L HA 0.407 4.748 4.340 0.002 0.000 0.274 134 L C -1.485 175.520 176.870 0.225 0.000 0.999 134 L CA -1.113 53.911 54.840 0.306 0.000 0.849 134 L CB 1.056 43.262 42.059 0.244 0.000 1.220 134 L HN 0.077 nan 8.230 nan 0.000 0.422 135 Y N 4.983 125.249 120.300 -0.055 0.000 2.691 135 Y HA 0.565 5.116 4.550 0.002 0.000 0.338 135 Y C 0.328 176.131 175.900 -0.160 0.000 1.148 135 Y CA -1.376 56.413 58.100 -0.518 0.000 1.430 135 Y CB 0.481 38.744 38.460 -0.329 0.000 1.303 135 Y HN 0.700 nan 8.280 nan 0.000 0.499 136 A N 5.141 128.045 122.820 0.139 0.000 2.915 136 A HA 0.097 4.418 4.320 0.002 0.000 0.292 136 A C 1.419 179.114 177.584 0.184 0.000 1.632 136 A CA -0.116 52.041 52.037 0.199 0.000 1.337 136 A CB -0.767 18.371 19.000 0.229 0.000 1.111 136 A HN 0.910 nan 8.150 nan 0.000 0.569 137 H N 2.179 121.247 119.070 -0.003 0.000 2.307 137 H HA -0.009 4.548 4.556 0.002 0.000 0.303 137 H C 0.477 175.828 175.328 0.038 0.000 1.073 137 H CA 1.984 57.983 56.048 -0.082 0.000 1.338 137 H CB 0.457 29.978 29.762 -0.402 0.000 1.389 137 H HN 0.713 nan 8.280 nan 0.000 0.503 138 S N -0.633 115.211 115.700 0.240 0.000 2.636 138 S HA 0.387 4.859 4.470 0.002 0.000 0.266 138 S C -1.246 173.422 174.600 0.112 0.000 1.147 138 S CA -0.882 57.427 58.200 0.182 0.000 0.815 138 S CB 3.073 66.451 63.200 0.296 0.000 1.119 138 S HN 0.451 nan 8.310 nan 0.000 0.470 139 Q N -0.516 119.322 119.800 0.063 0.000 0.379 139 Q HA -0.143 4.198 4.340 0.002 0.000 0.282 139 Q C -1.025 174.986 176.000 0.018 0.000 1.088 139 Q CA 0.474 56.282 55.803 0.008 0.000 0.282 139 Q CB -0.632 28.083 28.738 -0.037 0.000 5.562 139 Q HN 0.942 nan 8.270 nan 0.000 0.303 140 R N 1.093 121.564 120.500 -0.048 0.000 2.254 140 R HA 0.431 4.772 4.340 0.002 0.000 0.318 140 R C -0.085 176.219 176.300 0.006 0.000 1.031 140 R CA -0.125 55.978 56.100 0.007 0.000 0.905 140 R CB 0.859 31.148 30.300 -0.018 0.000 1.050 140 R HN 0.337 nan 8.270 nan 0.000 0.456 141 Q N 2.310 122.220 119.800 0.183 0.000 2.389 141 Q HA 0.415 4.756 4.340 0.002 0.000 0.277 141 Q C -1.553 174.653 176.000 0.343 0.000 1.082 141 Q CA -0.848 55.079 55.803 0.207 0.000 0.810 141 Q CB 2.788 31.646 28.738 0.200 0.000 1.374 141 Q HN 0.403 nan 8.270 nan 0.000 0.422 142 F N 1.774 121.763 119.950 0.065 0.000 2.539 142 F HA 0.500 5.029 4.527 0.002 0.000 0.318 142 F C -1.894 173.769 175.800 -0.227 0.000 1.135 142 F CA -0.811 57.189 58.000 0.001 0.000 0.915 142 F CB 1.088 40.096 39.000 0.014 0.000 1.176 142 F HN 0.441 nan 8.300 nan 0.000 0.440 143 Y N 4.893 124.773 120.300 -0.701 0.000 2.335 143 Y HA 0.679 5.230 4.550 0.002 0.000 0.338 143 Y C -0.270 175.201 175.900 -0.715 0.000 0.977 143 Y CA -0.748 57.014 58.100 -0.565 0.000 1.114 143 Y CB 1.686 39.873 38.460 -0.456 0.000 1.182 143 Y HN 0.551 nan 8.280 nan 0.000 0.463 144 R N 1.863 122.139 120.500 -0.372 0.000 2.621 144 R HA 0.418 4.760 4.340 0.002 0.000 0.284 144 R C -1.145 175.143 176.300 -0.020 0.000 0.998 144 R CA -0.644 55.299 56.100 -0.262 0.000 0.895 144 R CB 0.739 30.869 30.300 -0.284 0.000 1.195 144 R HN 0.641 nan 8.270 nan 0.000 0.450 145 D N 0.919 121.351 120.400 0.054 0.000 2.811 145 D HA -0.165 4.476 4.640 0.002 0.000 0.231 145 D C -1.026 175.335 176.300 0.101 0.000 1.157 145 D CA 1.552 55.602 54.000 0.084 0.000 0.716 145 D CB -0.902 39.937 40.800 0.064 0.000 1.077 145 D HN 0.435 nan 8.370 nan 0.000 0.428 146 S N -0.879 114.907 115.700 0.144 0.000 2.648 146 S HA 0.616 5.087 4.470 0.002 0.000 0.305 146 S C -0.618 174.128 174.600 0.245 0.000 1.094 146 S CA -0.728 57.585 58.200 0.187 0.000 0.983 146 S CB 2.141 65.480 63.200 0.233 0.000 1.101 146 S HN 0.253 nan 8.310 nan 0.000 0.514 147 Y N 1.370 121.729 120.300 0.099 0.000 2.328 147 Y HA 0.616 5.167 4.550 0.002 0.000 0.337 147 Y C -1.209 174.750 175.900 0.097 0.000 0.966 147 Y CA -0.523 57.630 58.100 0.089 0.000 1.136 147 Y CB 0.767 39.270 38.460 0.072 0.000 1.170 147 Y HN 0.344 nan 8.280 nan 0.000 0.470 148 V N 5.675 125.560 119.914 -0.048 0.000 2.444 148 V HA 0.458 4.579 4.120 0.002 0.000 0.294 148 V C -0.306 175.637 176.094 -0.252 0.000 1.022 148 V CA -0.619 61.688 62.300 0.012 0.000 0.850 148 V CB 1.651 33.547 31.823 0.122 0.000 0.992 148 V HN 0.824 nan 8.190 nan 0.000 0.426 149 T N 3.028 117.399 114.554 -0.305 0.000 2.893 149 T HA 0.899 5.250 4.350 0.002 0.000 0.291 149 T C -0.053 174.140 174.700 -0.844 0.000 1.028 149 T CA 0.413 62.120 62.100 -0.655 0.000 0.995 149 T CB 1.673 70.336 68.868 -0.342 0.000 1.051 149 T HN 1.220 nan 8.240 nan 0.000 0.470 150 G N 1.569 109.530 108.800 -1.398 0.000 2.428 150 G HA2 0.491 4.452 3.960 0.002 0.000 0.305 150 G HA3 0.491 4.452 3.960 0.002 0.000 0.305 150 G C 0.133 174.639 174.900 -0.656 0.000 1.260 150 G CA 0.315 44.859 45.100 -0.928 0.000 0.853 150 G HN 0.926 nan 8.290 nan 0.000 0.480 151 T N -3.379 111.099 114.554 -0.127 0.000 3.426 151 T HA 0.411 4.763 4.350 0.002 0.000 0.195 151 T C 0.297 175.126 174.700 0.215 0.000 0.963 151 T CA 0.604 62.737 62.100 0.054 0.000 1.154 151 T CB -0.125 68.779 68.868 0.061 0.000 1.377 151 T HN 0.848 nan 8.240 nan 0.000 0.342 152 V N 3.519 123.513 119.914 0.134 0.000 2.385 152 V HA 0.366 4.487 4.120 0.002 0.000 0.269 152 V C -0.683 175.433 176.094 0.037 0.000 1.043 152 V CA -0.290 62.058 62.300 0.080 0.000 0.906 152 V CB 0.281 32.111 31.823 0.012 0.000 0.995 152 V HN 0.742 nan 8.190 nan 0.000 0.467 153 D N 3.458 123.874 120.400 0.028 0.000 2.699 153 D HA -0.251 4.390 4.640 0.002 0.000 0.239 153 D C 0.529 176.826 176.300 -0.004 0.000 1.136 153 D CA 1.225 55.194 54.000 -0.053 0.000 0.668 153 D CB -1.013 39.657 40.800 -0.217 0.000 1.060 153 D HN 0.750 nan 8.370 nan 0.000 0.429 154 F N -1.207 118.736 119.950 -0.012 0.000 2.710 154 F HA 0.260 4.788 4.527 0.002 0.000 0.298 154 F C 0.623 176.484 175.800 0.101 0.000 1.137 154 F CA -0.214 57.799 58.000 0.022 0.000 1.444 154 F CB 0.165 39.142 39.000 -0.038 0.000 1.111 154 F HN 0.034 nan 8.300 nan 0.000 0.580 155 I N 2.579 123.096 120.570 -0.088 0.000 2.448 155 I HA 0.350 4.521 4.170 0.002 0.000 0.281 155 I C -1.018 175.215 176.117 0.194 0.000 1.027 155 I CA -0.843 60.466 61.300 0.014 0.000 1.111 155 I CB 1.208 39.028 38.000 -0.301 0.000 1.236 155 I HN 0.143 nan 8.210 nan 0.000 0.452 156 F N 4.056 124.043 119.950 0.062 0.000 2.643 156 F HA 0.996 5.524 4.527 0.002 0.000 0.314 156 F C 0.126 176.111 175.800 0.309 0.000 1.096 156 F CA -0.487 57.578 58.000 0.109 0.000 0.953 156 F CB 1.833 40.756 39.000 -0.129 0.000 1.345 156 F HN 0.633 nan 8.300 nan 0.000 0.468 157 G N 2.069 111.116 108.800 0.412 0.000 2.280 157 G HA2 0.099 4.060 3.960 0.002 0.000 0.277 157 G HA3 0.099 4.060 3.960 0.002 0.000 0.277 157 G C -1.705 173.366 174.900 0.285 0.000 1.288 157 G CA -0.280 45.068 45.100 0.413 0.000 1.075 157 G HN 1.192 nan 8.290 nan 0.000 0.480 158 N N 0.025 118.806 118.700 0.135 0.000 2.547 158 N HA 0.578 5.319 4.740 0.002 0.000 0.285 158 N C 0.469 176.031 175.510 0.086 0.000 1.600 158 N CA 1.059 54.160 53.050 0.085 0.000 0.872 158 N CB 0.501 38.982 38.487 -0.011 0.000 1.412 158 N HN 1.145 nan 8.380 nan 0.000 0.489 159 A N 0.240 123.138 122.820 0.130 0.000 2.386 159 A HA 0.648 4.970 4.320 0.002 0.000 0.246 159 A C 0.396 178.066 177.584 0.144 0.000 1.089 159 A CA -0.059 52.060 52.037 0.136 0.000 0.790 159 A CB 0.116 19.219 19.000 0.171 0.000 1.042 159 A HN 0.407 nan 8.150 nan 0.000 0.497 160 A N 0.609 123.507 122.820 0.129 0.000 2.279 160 A HA 0.540 4.861 4.320 0.002 0.000 0.306 160 A C -0.409 177.284 177.584 0.182 0.000 1.300 160 A CA -0.285 51.840 52.037 0.147 0.000 0.925 160 A CB -0.041 19.025 19.000 0.111 0.000 1.152 160 A HN 1.853 nan 8.150 nan 0.000 0.544 161 V N 4.323 124.364 119.914 0.212 0.000 2.733 161 V HA 0.589 4.711 4.120 0.002 0.000 0.306 161 V C -1.181 175.039 176.094 0.209 0.000 1.084 161 V CA -0.403 62.017 62.300 0.201 0.000 0.905 161 V CB 2.177 34.103 31.823 0.173 0.000 1.010 161 V HN 0.652 nan 8.190 nan 0.000 0.424 162 V N 7.243 127.274 119.914 0.195 0.000 2.448 162 V HA 0.565 4.686 4.120 0.002 0.000 0.295 162 V C -0.706 175.412 176.094 0.039 0.000 1.025 162 V CA -0.459 61.981 62.300 0.233 0.000 0.859 162 V CB 1.603 33.635 31.823 0.349 0.000 0.988 162 V HN 0.733 nan 8.190 nan 0.000 0.431 163 F N 3.254 123.300 119.950 0.160 0.000 2.404 163 F HA 0.601 5.130 4.527 0.002 0.000 0.354 163 F C 0.360 176.204 175.800 0.073 0.000 1.122 163 F CA -0.196 57.851 58.000 0.077 0.000 1.080 163 F CB 1.342 40.353 39.000 0.017 0.000 1.131 163 F HN 0.399 nan 8.300 nan 0.000 0.471 164 Q N 3.348 123.243 119.800 0.158 0.000 2.304 164 Q HA 0.295 4.636 4.340 0.002 0.000 0.270 164 Q C -0.537 175.595 176.000 0.221 0.000 1.035 164 Q CA -0.831 55.112 55.803 0.234 0.000 0.781 164 Q CB 1.308 30.260 28.738 0.357 0.000 1.261 164 Q HN 0.535 nan 8.270 nan 0.000 0.444 165 K N 0.492 121.067 120.400 0.291 0.000 3.077 165 K HA -0.199 4.123 4.320 0.002 0.000 0.264 165 K C -1.004 175.701 176.600 0.174 0.000 1.008 165 K CA 0.540 56.966 56.287 0.232 0.000 0.740 165 K CB -2.351 30.273 32.500 0.206 0.000 1.273 165 K HN 0.611 nan 8.250 nan 0.000 0.477 166 C N 0.625 120.035 119.300 0.182 0.000 2.358 166 C HA 0.318 4.779 4.460 0.002 0.000 0.354 166 C C 0.858 175.918 174.990 0.116 0.000 1.183 166 C CA -0.745 58.372 59.018 0.166 0.000 2.150 166 C CB 1.416 29.289 27.740 0.222 0.000 2.361 166 C HN 0.327 nan 8.230 nan 0.000 0.535 167 Q N 1.752 121.603 119.800 0.084 0.000 2.340 167 Q HA 0.482 4.823 4.340 0.002 0.000 0.259 167 Q C -1.257 174.657 176.000 -0.143 0.000 0.964 167 Q CA 0.013 55.815 55.803 -0.001 0.000 0.900 167 Q CB 1.023 29.789 28.738 0.047 0.000 1.228 167 Q HN 0.585 nan 8.270 nan 0.000 0.449 168 L N 3.294 124.462 121.223 -0.091 0.000 2.264 168 L HA 0.441 4.782 4.340 0.002 0.000 0.287 168 L C -0.555 176.286 176.870 -0.047 0.000 1.039 168 L CA -0.843 53.968 54.840 -0.048 0.000 0.829 168 L CB 0.947 42.980 42.059 -0.044 0.000 1.211 168 L HN 0.287 nan 8.230 nan 0.000 0.427 169 V N 2.917 122.693 119.914 -0.230 0.000 2.326 169 V HA 0.476 4.597 4.120 0.002 0.000 0.281 169 V C 0.596 176.469 176.094 -0.368 0.000 1.015 169 V CA -0.601 61.517 62.300 -0.302 0.000 0.823 169 V CB 1.378 32.892 31.823 -0.515 0.000 1.009 169 V HN 0.825 nan 8.190 nan 0.000 0.436 170 A N 6.527 129.256 122.820 -0.153 0.000 2.401 170 A HA 0.735 5.056 4.320 0.002 0.000 0.259 170 A C 0.455 177.923 177.584 -0.193 0.000 1.103 170 A CA -0.372 51.568 52.037 -0.162 0.000 0.789 170 A CB 0.380 19.408 19.000 0.046 0.000 1.035 170 A HN 0.961 nan 8.150 nan 0.000 0.491 171 R N 1.758 122.108 120.500 -0.250 0.000 2.943 171 R HA 0.568 4.909 4.340 0.002 0.000 0.246 171 R C -0.432 175.760 176.300 -0.181 0.000 1.201 171 R CA -0.980 54.994 56.100 -0.210 0.000 1.056 171 R CB 0.886 31.009 30.300 -0.296 0.000 1.243 171 R HN 0.550 nan 8.270 nan 0.000 0.498 172 K N 2.144 122.438 120.400 -0.177 0.000 2.383 172 K HA 0.181 4.502 4.320 0.002 0.000 0.286 172 K C -2.009 174.409 176.600 -0.304 0.000 1.051 172 K CA -1.323 54.772 56.287 -0.320 0.000 0.974 172 K CB 0.690 33.030 32.500 -0.267 0.000 0.968 172 K HN 0.400 nan 8.250 nan 0.000 0.475 173 P HA 0.230 nan 4.420 nan 0.000 0.310 173 P C -0.207 176.878 177.300 -0.360 0.000 1.309 173 P CA -0.535 62.404 63.100 -0.268 0.000 0.769 173 P CB 0.436 32.037 31.700 -0.165 0.000 1.327 174 G N -0.394 108.304 108.800 -0.171 0.000 2.634 174 G HA2 0.144 4.105 3.960 0.002 0.000 0.255 174 G HA3 0.144 4.105 3.960 0.002 0.000 0.255 174 G C -0.280 174.623 174.900 0.004 0.000 1.205 174 G CA -0.508 44.524 45.100 -0.113 0.000 0.884 174 G HN 0.430 nan 8.290 nan 0.000 0.549 175 K N -0.173 120.200 120.400 -0.045 0.000 2.511 175 K HA 0.009 4.331 4.320 0.002 0.000 0.280 175 K C -0.185 176.292 176.600 -0.206 0.000 1.008 175 K CA 0.621 56.767 56.287 -0.235 0.000 1.050 175 K CB -0.100 32.037 32.500 -0.606 0.000 0.889 175 K HN 0.662 nan 8.250 nan 0.000 0.484 176 Y N -1.380 119.039 120.300 0.199 0.000 4.929 176 Y HA -0.375 4.176 4.550 0.002 0.000 0.253 176 Y C 0.362 176.343 175.900 0.136 0.000 0.946 176 Y CA 0.259 58.419 58.100 0.100 0.000 1.905 176 Y CB -1.529 36.956 38.460 0.041 0.000 1.400 176 Y HN 0.642 nan 8.280 nan 0.000 0.531 177 Q N 1.454 121.432 119.800 0.297 0.000 2.368 177 Q HA 0.357 4.698 4.340 0.002 0.000 0.237 177 Q C -0.099 176.059 176.000 0.262 0.000 0.987 177 Q CA -0.178 55.755 55.803 0.216 0.000 0.896 177 Q CB 0.805 29.620 28.738 0.127 0.000 1.241 177 Q HN 0.327 nan 8.270 nan 0.000 0.485 178 Q N 1.625 121.541 119.800 0.194 0.000 2.330 178 Q HA 0.347 4.688 4.340 0.002 0.000 0.269 178 Q C -1.067 175.052 176.000 0.199 0.000 1.022 178 Q CA -0.805 55.136 55.803 0.230 0.000 0.796 178 Q CB 1.510 30.403 28.738 0.258 0.000 1.271 178 Q HN 0.440 nan 8.270 nan 0.000 0.450 179 N N 2.730 121.546 118.700 0.194 0.000 2.530 179 N HA 0.315 5.057 4.740 0.002 0.000 0.273 179 N C -0.632 174.995 175.510 0.195 0.000 1.173 179 N CA 0.383 53.534 53.050 0.168 0.000 0.967 179 N CB 0.694 39.261 38.487 0.134 0.000 1.109 179 N HN 0.473 nan 8.380 nan 0.000 0.453 180 M N 2.121 121.811 119.600 0.149 0.000 2.151 180 M HA 0.201 4.683 4.480 0.002 0.000 0.290 180 M C 0.804 177.038 176.300 -0.110 0.000 0.965 180 M CA -0.584 54.760 55.300 0.072 0.000 0.930 180 M CB 1.492 34.150 32.600 0.096 0.000 1.560 180 M HN 0.103 nan 8.290 nan 0.000 0.438 181 V N 1.569 121.311 119.914 -0.287 0.000 2.295 181 V HA -0.126 3.995 4.120 0.002 0.000 0.246 181 V C 1.315 176.975 176.094 -0.722 0.000 1.049 181 V CA 2.172 63.992 62.300 -0.800 0.000 1.024 181 V CB -0.684 30.790 31.823 -0.581 0.000 0.648 181 V HN 0.939 nan 8.190 nan 0.000 0.447 182 T N -2.042 112.316 114.554 -0.327 0.000 2.908 182 T HA 0.785 5.137 4.350 0.002 0.000 0.290 182 T C -0.660 174.079 174.700 0.064 0.000 1.034 182 T CA -0.174 61.849 62.100 -0.129 0.000 1.010 182 T CB 2.256 71.091 68.868 -0.055 0.000 1.068 182 T HN 0.409 nan 8.240 nan 0.000 0.481 183 A N 2.436 125.360 122.820 0.173 0.000 2.943 183 A HA 0.490 4.811 4.320 0.002 0.000 0.327 183 A C -0.073 177.770 177.584 0.432 0.000 1.141 183 A CA -0.670 51.544 52.037 0.295 0.000 0.773 183 A CB 0.670 19.780 19.000 0.183 0.000 1.143 183 A HN 0.686 nan 8.150 nan 0.000 0.463 184 Q N 0.947 120.990 119.800 0.406 0.000 2.304 184 Q HA 0.382 4.723 4.340 0.002 0.000 0.260 184 Q C 0.598 176.813 176.000 0.359 0.000 0.965 184 Q CA 0.478 56.513 55.803 0.387 0.000 0.898 184 Q CB 1.460 30.408 28.738 0.351 0.000 1.196 184 Q HN 0.698 nan 8.270 nan 0.000 0.402 185 G N 4.139 113.114 108.800 0.291 0.000 4.291 185 G HA2 0.107 4.068 3.960 0.002 0.000 0.304 185 G HA3 0.107 4.068 3.960 0.002 0.000 0.304 185 G C 0.190 175.016 174.900 -0.123 0.000 1.264 185 G CA -0.397 44.678 45.100 -0.042 0.000 1.039 185 G HN 0.508 nan 8.290 nan 0.000 0.578 186 R N 0.287 120.793 120.500 0.011 0.000 2.351 186 R HA 0.247 4.588 4.340 0.002 0.000 0.318 186 R C 0.680 176.989 176.300 0.014 0.000 1.055 186 R CA 0.094 56.204 56.100 0.017 0.000 0.968 186 R CB 0.474 30.827 30.300 0.089 0.000 0.974 186 R HN 0.057 nan 8.270 nan 0.000 0.439 187 T N 2.315 116.849 114.554 -0.032 0.000 3.051 187 T HA -0.008 4.343 4.350 0.002 0.000 0.255 187 T C -0.310 174.416 174.700 0.043 0.000 1.085 187 T CA 0.586 62.683 62.100 -0.005 0.000 1.109 187 T CB 0.101 68.919 68.868 -0.083 0.000 0.921 187 T HN 0.559 nan 8.240 nan 0.000 0.488 188 D N 0.437 120.785 120.400 -0.087 0.000 2.936 188 D HA 0.240 4.881 4.640 0.002 0.000 0.238 188 D C -2.245 173.830 176.300 -0.375 0.000 1.248 188 D CA -2.231 51.605 54.000 -0.272 0.000 0.903 188 D CB 2.410 43.115 40.800 -0.159 0.000 1.544 188 D HN -0.130 nan 8.370 nan 0.000 0.543 189 P HA 0.001 nan 4.420 nan 0.000 0.233 189 P C 0.211 177.362 177.300 -0.249 0.000 1.167 189 P CA 0.568 63.371 63.100 -0.494 0.000 0.770 189 P CB 0.278 31.567 31.700 -0.684 0.000 0.837 190 N N -0.829 117.741 118.700 -0.218 0.000 2.463 190 N HA -0.018 4.723 4.740 0.002 0.000 0.181 190 N C 0.576 176.024 175.510 -0.104 0.000 1.078 190 N CA 0.048 53.014 53.050 -0.140 0.000 0.902 190 N CB -0.179 38.234 38.487 -0.122 0.000 0.970 190 N HN 0.313 nan 8.380 nan 0.000 0.451 191 Q N 0.708 120.447 119.800 -0.101 0.000 2.288 191 Q HA 0.363 4.704 4.340 0.002 0.000 0.258 191 Q C -0.391 175.583 176.000 -0.043 0.000 0.957 191 Q CA -0.397 55.369 55.803 -0.062 0.000 0.919 191 Q CB 1.314 30.022 28.738 -0.050 0.000 1.185 191 Q HN 0.194 nan 8.270 nan 0.000 0.408 192 A N 3.055 125.855 122.820 -0.034 0.000 3.118 192 A HA 0.242 4.563 4.320 0.002 0.000 0.256 192 A C 0.107 177.696 177.584 0.009 0.000 1.667 192 A CA -0.293 51.726 52.037 -0.029 0.000 1.338 192 A CB -0.582 18.393 19.000 -0.042 0.000 1.127 192 A HN 0.684 nan 8.150 nan 0.000 0.634 193 T N -2.695 111.881 114.554 0.038 0.000 2.910 193 T HA 0.911 5.263 4.350 0.002 0.000 0.287 193 T C 0.028 174.815 174.700 0.145 0.000 1.050 193 T CA -0.380 61.771 62.100 0.085 0.000 1.011 193 T CB 2.018 70.930 68.868 0.072 0.000 1.195 193 T HN 1.716 nan 8.240 nan 0.000 0.540 194 G N -0.363 108.553 108.800 0.192 0.000 2.352 194 G HA2 0.430 4.391 3.960 0.002 0.000 0.302 194 G HA3 0.430 4.391 3.960 0.002 0.000 0.302 194 G C -1.222 173.848 174.900 0.284 0.000 1.370 194 G CA -0.786 44.473 45.100 0.263 0.000 0.918 194 G HN 0.831 nan 8.290 nan 0.000 0.610 195 T N 0.600 115.333 114.554 0.298 0.000 2.779 195 T HA 0.680 5.032 4.350 0.002 0.000 0.280 195 T C -0.170 174.702 174.700 0.287 0.000 0.987 195 T CA -0.073 62.211 62.100 0.308 0.000 0.966 195 T CB 1.430 70.465 68.868 0.278 0.000 0.933 195 T HN 0.983 nan 8.240 nan 0.000 0.442 196 S N 3.493 119.388 115.700 0.325 0.000 2.519 196 S HA 0.706 5.177 4.470 0.002 0.000 0.309 196 S C -0.790 173.984 174.600 0.291 0.000 1.100 196 S CA -0.739 57.624 58.200 0.272 0.000 1.059 196 S CB 0.231 63.618 63.200 0.312 0.000 1.008 196 S HN 0.593 nan 8.310 nan 0.000 0.478 197 I N 4.231 124.913 120.570 0.186 0.000 2.382 197 I HA 0.456 4.627 4.170 0.002 0.000 0.286 197 I C -0.232 175.928 176.117 0.071 0.000 1.002 197 I CA -0.300 61.093 61.300 0.155 0.000 1.135 197 I CB 1.779 39.803 38.000 0.040 0.000 1.288 197 I HN 0.593 nan 8.210 nan 0.000 0.448 198 Q N 6.391 126.210 119.800 0.032 0.000 2.305 198 Q HA 0.413 4.754 4.340 0.002 0.000 0.271 198 Q C -0.661 175.233 176.000 -0.177 0.000 1.046 198 Q CA -0.647 55.015 55.803 -0.235 0.000 0.798 198 Q CB 1.423 29.900 28.738 -0.434 0.000 1.286 198 Q HN 0.633 nan 8.270 nan 0.000 0.435 199 F N -0.290 119.766 119.950 0.178 0.000 3.091 199 F HA -0.333 4.195 4.527 0.002 0.000 0.288 199 F C -0.126 175.760 175.800 0.143 0.000 0.907 199 F CA -0.316 57.779 58.000 0.157 0.000 1.028 199 F CB -2.104 36.990 39.000 0.157 0.000 1.022 199 F HN 0.404 nan 8.300 nan 0.000 0.665 200 C N 0.166 119.613 119.300 0.244 0.000 2.345 200 C HA 0.574 5.035 4.460 0.002 0.000 0.370 200 C C 0.775 175.870 174.990 0.175 0.000 1.209 200 C CA -0.702 58.425 59.018 0.182 0.000 2.133 200 C CB 1.564 29.376 27.740 0.119 0.000 2.293 200 C HN 0.395 nan 8.230 nan 0.000 0.544 201 N N 1.110 119.894 118.700 0.140 0.000 2.476 201 N HA 0.535 5.276 4.740 0.002 0.000 0.257 201 N C -1.181 174.400 175.510 0.119 0.000 0.970 201 N CA -0.124 53.022 53.050 0.160 0.000 0.938 201 N CB 0.361 38.901 38.487 0.088 0.000 1.144 201 N HN 0.466 nan 8.380 nan 0.000 0.500 202 I N 5.426 126.080 120.570 0.139 0.000 2.330 202 I HA 0.408 4.579 4.170 0.002 0.000 0.286 202 I C 0.122 176.286 176.117 0.079 0.000 1.025 202 I CA -0.627 60.702 61.300 0.049 0.000 1.197 202 I CB 0.151 38.132 38.000 -0.032 0.000 1.358 202 I HN 0.412 nan 8.210 nan 0.000 0.467 203 I N 2.383 122.986 120.570 0.056 0.000 3.264 203 I HA 0.926 5.097 4.170 0.002 0.000 0.315 203 I C -0.613 175.511 176.117 0.011 0.000 1.154 203 I CA -1.104 60.237 61.300 0.070 0.000 0.962 203 I CB 2.153 40.210 38.000 0.094 0.000 1.265 203 I HN 0.414 nan 8.210 nan 0.000 0.463 204 A N 1.762 124.592 122.820 0.017 0.000 2.306 204 A HA 0.687 5.008 4.320 0.002 0.000 0.314 204 A C 0.256 177.836 177.584 -0.007 0.000 1.164 204 A CA -0.208 51.824 52.037 -0.008 0.000 0.822 204 A CB 0.678 19.680 19.000 0.003 0.000 1.130 204 A HN 0.937 nan 8.150 nan 0.000 0.496 205 S N 1.211 116.893 115.700 -0.031 0.000 2.596 205 S HA 0.175 4.647 4.470 0.002 0.000 0.260 205 S C 1.369 175.967 174.600 -0.003 0.000 1.336 205 S CA 0.142 58.335 58.200 -0.012 0.000 0.993 205 S CB 0.676 63.850 63.200 -0.044 0.000 0.923 205 S HN 1.653 nan 8.310 nan 0.000 0.567 206 S N 0.406 116.108 115.700 0.004 0.000 2.399 206 S HA -0.186 4.285 4.470 0.002 0.000 0.231 206 S C 1.288 175.888 174.600 -0.001 0.000 1.022 206 S CA 1.131 59.333 58.200 0.003 0.000 0.983 206 S CB -0.889 62.311 63.200 0.000 0.000 0.803 206 S HN 0.918 nan 8.310 nan 0.000 0.480 207 D N 0.979 121.372 120.400 -0.011 0.000 2.323 207 D HA 0.022 4.663 4.640 0.002 0.000 0.209 207 D C 1.700 177.993 176.300 -0.013 0.000 0.973 207 D CA 0.259 54.251 54.000 -0.013 0.000 0.874 207 D CB -0.373 40.414 40.800 -0.022 0.000 0.930 207 D HN 0.482 nan 8.370 nan 0.000 0.521 208 L N 0.351 121.563 121.223 -0.018 0.000 2.202 208 L HA 0.194 4.535 4.340 0.002 0.000 0.205 208 L C 2.123 179.015 176.870 0.038 0.000 1.083 208 L CA 1.166 56.007 54.840 0.002 0.000 0.790 208 L CB -0.497 41.546 42.059 -0.027 0.000 0.942 208 L HN -0.127 nan 8.230 nan 0.000 0.452 209 E N -0.081 120.131 120.200 0.021 0.000 2.114 209 E HA -0.216 4.135 4.350 0.002 0.000 0.199 209 E C -0.703 175.915 176.600 0.030 0.000 1.008 209 E CA 1.863 58.277 56.400 0.023 0.000 0.810 209 E CB -0.687 29.023 29.700 0.018 0.000 0.739 209 E HN 0.476 nan 8.360 nan 0.000 0.456 210 P HA -0.082 nan 4.420 nan 0.000 0.229 210 P C 0.485 177.814 177.300 0.047 0.000 1.160 210 P CA 0.947 64.067 63.100 0.034 0.000 0.777 210 P CB 0.172 31.891 31.700 0.032 0.000 0.814 211 V N -4.872 115.093 119.914 0.086 0.000 2.915 211 V HA 0.239 4.360 4.120 0.002 0.000 0.364 211 V C 1.436 177.609 176.094 0.131 0.000 1.354 211 V CA -0.180 62.193 62.300 0.121 0.000 1.213 211 V CB -0.978 31.001 31.823 0.261 0.000 1.268 211 V HN -0.085 nan 8.190 nan 0.000 0.557 212 L N -0.524 120.741 121.223 0.070 0.000 2.081 212 L HA -0.088 4.253 4.340 0.002 0.000 0.212 212 L C 2.588 179.456 176.870 -0.003 0.000 1.080 212 L CA 1.598 56.463 54.840 0.041 0.000 0.754 212 L CB -0.461 41.599 42.059 0.002 0.000 0.893 212 L HN 0.338 nan 8.230 nan 0.000 0.433 213 K N -0.132 120.249 120.400 -0.033 0.000 2.288 213 K HA -0.147 4.174 4.320 0.002 0.000 0.201 213 K C 1.830 178.358 176.600 -0.121 0.000 1.048 213 K CA 0.875 57.123 56.287 -0.066 0.000 0.956 213 K CB -0.038 32.428 32.500 -0.057 0.000 0.746 213 K HN 0.429 nan 8.250 nan 0.000 0.461 214 E N -0.558 119.520 120.200 -0.202 0.000 2.170 214 E HA -0.023 4.328 4.350 0.002 0.000 0.191 214 E C -0.607 175.617 176.600 -0.628 0.000 0.981 214 E CA 0.376 56.490 56.400 -0.476 0.000 0.830 214 E CB 0.356 29.617 29.700 -0.732 0.000 0.775 214 E HN 0.029 nan 8.360 nan 0.000 0.470 215 F N 2.183 122.126 119.950 -0.011 0.000 2.430 215 F HA 0.388 4.916 4.527 0.002 0.000 0.362 215 F C -2.235 173.546 175.800 -0.032 0.000 1.103 215 F CA -2.818 55.179 58.000 -0.005 0.000 1.045 215 F CB 1.537 40.532 39.000 -0.008 0.000 1.276 215 F HN -0.095 nan 8.300 nan 0.000 0.444 216 P HA 0.300 nan 4.420 nan 0.000 0.276 216 P C -0.622 176.634 177.300 -0.075 0.000 1.244 216 P CA -0.303 62.755 63.100 -0.070 0.000 0.801 216 P CB 1.687 33.316 31.700 -0.118 0.000 1.006 217 T N 1.887 116.293 114.554 -0.247 0.000 2.841 217 T HA 0.477 4.829 4.350 0.002 0.000 0.285 217 T C -0.842 173.631 174.700 -0.378 0.000 0.991 217 T CA -0.052 61.948 62.100 -0.166 0.000 0.966 217 T CB 0.353 69.168 68.868 -0.089 0.000 0.962 217 T HN 0.176 nan 8.240 nan 0.000 0.438 218 Y N 1.241 121.471 120.300 -0.117 0.000 2.528 218 Y HA 0.464 5.016 4.550 0.002 0.000 0.335 218 Y C 1.337 177.017 175.900 -0.367 0.000 1.093 218 Y CA -1.241 56.719 58.100 -0.233 0.000 1.134 218 Y CB 1.060 39.444 38.460 -0.127 0.000 1.253 218 Y HN 0.462 nan 8.280 nan 0.000 0.478 219 L N 1.189 122.088 121.223 -0.541 0.000 2.141 219 L HA 0.106 4.447 4.340 0.002 0.000 0.209 219 L C 0.964 177.464 176.870 -0.616 0.000 1.094 219 L CA 1.284 55.618 54.840 -0.844 0.000 0.763 219 L CB -0.337 40.712 42.059 -1.684 0.000 0.908 219 L HN 0.841 nan 8.230 nan 0.000 0.437 220 G N -0.527 108.083 108.800 -0.316 0.000 2.466 220 G HA2 0.532 4.493 3.960 0.002 0.000 0.291 220 G HA3 0.532 4.493 3.960 0.002 0.000 0.291 220 G C -1.709 173.445 174.900 0.423 0.000 1.460 220 G CA -0.865 44.307 45.100 0.120 0.000 0.791 220 G HN 0.119 nan 8.290 nan 0.000 0.505 221 R N -0.301 120.482 120.500 0.472 0.000 2.698 221 R HA 0.688 5.029 4.340 0.002 0.000 0.275 221 R C -2.921 173.758 176.300 0.632 0.000 1.001 221 R CA -1.929 54.534 56.100 0.605 0.000 0.896 221 R CB 2.966 33.557 30.300 0.485 0.000 1.218 221 R HN 0.346 nan 8.270 nan 0.000 0.462 222 P HA -0.009 nan 4.420 nan 0.000 0.256 222 P C -0.047 177.298 177.300 0.075 0.000 1.689 222 P CA -0.334 62.934 63.100 0.281 0.000 1.124 222 P CB 0.102 31.781 31.700 -0.036 0.000 1.766 223 W N 5.974 127.066 121.300 -0.347 0.000 2.338 223 W HA -0.119 4.543 4.660 0.002 0.000 0.304 223 W C 0.000 176.144 176.519 -0.625 0.000 1.212 223 W CA 1.329 58.017 57.345 -1.095 0.000 1.264 223 W CB -0.120 28.997 29.460 -0.571 0.000 1.142 223 W HN 0.054 nan 8.180 nan 0.000 0.512 224 K N -0.267 120.026 120.400 -0.179 0.000 2.395 224 K HA 0.093 4.414 4.320 0.002 0.000 0.245 224 K C 0.747 177.260 176.600 -0.145 0.000 1.017 224 K CA -0.574 55.634 56.287 -0.131 0.000 0.852 224 K CB 1.209 33.527 32.500 -0.303 0.000 1.311 224 K HN -0.110 nan 8.250 nan 0.000 0.452 225 E N 0.199 120.301 120.200 -0.164 0.000 2.106 225 E HA -0.135 4.216 4.350 0.002 0.000 0.192 225 E C -0.084 176.112 176.600 -0.672 0.000 0.984 225 E CA 1.467 57.511 56.400 -0.592 0.000 0.806 225 E CB 0.161 29.656 29.700 -0.341 0.000 0.750 225 E HN 0.395 nan 8.360 nan 0.000 0.458 226 Y N 0.340 120.519 120.300 -0.201 0.000 2.801 226 Y HA 0.246 4.797 4.550 0.002 0.000 0.318 226 Y C 0.245 176.103 175.900 -0.069 0.000 1.073 226 Y CA -0.434 57.587 58.100 -0.132 0.000 1.360 226 Y CB 0.589 38.998 38.460 -0.086 0.000 1.220 226 Y HN -0.159 nan 8.280 nan 0.000 0.536 227 S N 2.103 117.785 115.700 -0.030 0.000 2.593 227 S HA 0.019 4.491 4.470 0.002 0.000 0.300 227 S C 0.179 174.885 174.600 0.178 0.000 1.267 227 S CA 0.058 58.317 58.200 0.099 0.000 1.065 227 S CB 0.140 63.403 63.200 0.105 0.000 0.807 227 S HN 0.628 nan 8.310 nan 0.000 0.499 228 R N 2.951 123.649 120.500 0.331 0.000 2.518 228 R HA 0.443 4.784 4.340 0.002 0.000 0.296 228 R C -1.619 174.916 176.300 0.391 0.000 1.080 228 R CA -0.314 56.016 56.100 0.384 0.000 0.922 228 R CB 1.295 31.795 30.300 0.333 0.000 1.184 228 R HN 0.645 nan 8.270 nan 0.000 0.445 229 T N 2.963 117.751 114.554 0.391 0.000 2.971 229 T HA 0.435 4.786 4.350 0.002 0.000 0.304 229 T C -1.379 173.347 174.700 0.043 0.000 1.038 229 T CA -0.537 61.683 62.100 0.200 0.000 1.007 229 T CB 1.915 70.860 68.868 0.128 0.000 1.055 229 T HN 0.203 nan 8.240 nan 0.000 0.451 230 V N 2.951 122.841 119.914 -0.040 0.000 2.709 230 V HA 0.616 4.737 4.120 0.002 0.000 0.308 230 V C -0.703 175.426 176.094 0.059 0.000 1.062 230 V CA -0.769 61.469 62.300 -0.104 0.000 0.901 230 V CB 2.235 33.739 31.823 -0.531 0.000 1.003 230 V HN 0.734 nan 8.190 nan 0.000 0.425 231 V N 6.330 126.331 119.914 0.144 0.000 2.378 231 V HA 0.643 4.764 4.120 0.002 0.000 0.288 231 V C -0.152 176.025 176.094 0.139 0.000 1.016 231 V CA -0.320 62.056 62.300 0.126 0.000 0.840 231 V CB 1.351 33.244 31.823 0.116 0.000 0.994 231 V HN 0.934 nan 8.190 nan 0.000 0.431 232 M N 1.933 121.604 119.600 0.117 0.000 2.550 232 M HA 0.705 5.187 4.480 0.002 0.000 0.292 232 M C -0.233 176.139 176.300 0.119 0.000 1.221 232 M CA -0.614 54.794 55.300 0.180 0.000 0.873 232 M CB 2.308 35.092 32.600 0.307 0.000 1.727 232 M HN 0.412 nan 8.290 nan 0.000 0.459 233 E N 0.216 120.518 120.200 0.169 0.000 2.328 233 E HA -0.136 4.216 4.350 0.002 0.000 0.233 233 E C -1.065 175.691 176.600 0.260 0.000 1.219 233 E CA 0.858 57.399 56.400 0.236 0.000 0.717 233 E CB -1.427 28.528 29.700 0.425 0.000 1.210 233 E HN 0.758 nan 8.360 nan 0.000 0.381 234 S N -0.528 115.275 115.700 0.171 0.000 2.600 234 S HA 0.521 4.992 4.470 0.002 0.000 0.300 234 S C -0.631 174.068 174.600 0.164 0.000 1.087 234 S CA -0.764 57.542 58.200 0.178 0.000 0.965 234 S CB 1.572 64.840 63.200 0.114 0.000 1.089 234 S HN 0.322 nan 8.310 nan 0.000 0.496 235 Y N 2.091 122.431 120.300 0.066 0.000 2.336 235 Y HA 0.557 5.108 4.550 0.002 0.000 0.335 235 Y C -1.386 174.519 175.900 0.008 0.000 1.046 235 Y CA -0.572 57.550 58.100 0.037 0.000 1.198 235 Y CB 0.296 38.781 38.460 0.041 0.000 1.182 235 Y HN 0.371 nan 8.280 nan 0.000 0.502 236 L N 6.839 127.752 121.223 -0.517 0.000 2.298 236 L HA 0.524 4.865 4.340 0.002 0.000 0.284 236 L C 0.638 177.134 176.870 -0.624 0.000 1.013 236 L CA -0.302 54.298 54.840 -0.399 0.000 0.824 236 L CB 1.360 43.260 42.059 -0.265 0.000 1.221 236 L HN 0.862 nan 8.230 nan 0.000 0.418 237 G N 1.537 110.149 108.800 -0.314 0.000 2.651 237 G HA2 0.345 4.306 3.960 0.002 0.000 0.260 237 G HA3 0.345 4.306 3.960 0.002 0.000 0.260 237 G C 0.978 175.789 174.900 -0.149 0.000 1.216 237 G CA -0.009 45.004 45.100 -0.146 0.000 0.913 237 G HN 0.813 nan 8.290 nan 0.000 0.535 238 G N -0.425 108.326 108.800 -0.083 0.000 2.559 238 G HA2 -0.102 3.860 3.960 0.002 0.000 0.216 238 G HA3 -0.102 3.860 3.960 0.002 0.000 0.216 238 G C 1.682 176.528 174.900 -0.090 0.000 1.126 238 G CA 0.965 46.014 45.100 -0.085 0.000 0.778 238 G HN 0.796 nan 8.290 nan 0.000 0.543 239 L N -0.985 120.191 121.223 -0.078 0.000 2.265 239 L HA 0.181 4.522 4.340 0.002 0.000 0.215 239 L C 0.602 177.380 176.870 -0.153 0.000 1.117 239 L CA 0.397 55.184 54.840 -0.088 0.000 0.782 239 L CB -0.496 41.530 42.059 -0.055 0.000 0.914 239 L HN -0.131 nan 8.230 nan 0.000 0.441 240 I N 2.678 123.139 120.570 -0.181 0.000 2.505 240 I HA 0.015 4.187 4.170 0.002 0.000 0.287 240 I C 0.271 176.221 176.117 -0.279 0.000 1.104 240 I CA 0.044 61.192 61.300 -0.253 0.000 1.387 240 I CB -0.464 37.383 38.000 -0.255 0.000 1.404 240 I HN 0.305 nan 8.210 nan 0.000 0.528 241 N N 9.016 127.477 118.700 -0.399 0.000 2.293 241 N HA -0.036 4.705 4.740 0.002 0.000 0.253 241 N C -1.506 173.848 175.510 -0.260 0.000 1.248 241 N CA -0.540 52.270 53.050 -0.399 0.000 0.845 241 N CB 0.764 38.787 38.487 -0.772 0.000 1.073 241 N HN 0.323 nan 8.380 nan 0.000 0.464 242 P HA -0.230 nan 4.420 nan 0.000 0.217 242 P C 0.526 177.754 177.300 -0.120 0.000 1.151 242 P CA 1.496 64.521 63.100 -0.125 0.000 0.849 242 P CB 0.043 31.690 31.700 -0.088 0.000 0.787 243 A N -1.407 121.359 122.820 -0.090 0.000 2.019 243 A HA 0.127 4.448 4.320 0.002 0.000 0.219 243 A C 2.134 179.641 177.584 -0.128 0.000 1.164 243 A CA 2.023 54.014 52.037 -0.076 0.000 0.644 243 A CB -1.456 17.582 19.000 0.064 0.000 0.805 243 A HN 0.297 nan 8.150 nan 0.000 0.449 244 G N -2.850 105.860 108.800 -0.149 0.000 2.708 244 G HA2 -0.315 3.646 3.960 0.002 0.000 0.229 244 G HA3 -0.315 3.646 3.960 0.002 0.000 0.229 244 G C 0.000 174.581 174.900 -0.533 0.000 1.236 244 G CA 0.593 45.473 45.100 -0.367 0.000 0.749 244 G HN 0.743 nan 8.290 nan 0.000 0.515 245 W N 0.611 121.878 121.300 -0.056 0.000 3.033 245 W HA 0.837 5.498 4.660 0.002 0.000 0.336 245 W C 0.041 176.553 176.519 -0.011 0.000 1.173 245 W CA -0.372 56.973 57.345 0.000 0.000 1.185 245 W CB 1.801 31.190 29.460 -0.120 0.000 1.425 245 W HN 0.735 nan 8.180 nan 0.000 0.536 246 A N 0.795 123.765 122.820 0.250 0.000 2.380 246 A HA 0.693 5.014 4.320 0.002 0.000 0.315 246 A C -0.588 177.242 177.584 0.410 0.000 1.101 246 A CA -0.858 51.158 52.037 -0.036 0.000 0.771 246 A CB 0.955 19.480 19.000 -0.793 0.000 1.287 246 A HN 0.661 nan 8.150 nan 0.000 0.436 247 E N 0.968 121.344 120.200 0.293 0.000 2.415 247 E HA -0.052 4.299 4.350 0.002 0.000 0.262 247 E C 0.033 176.753 176.600 0.201 0.000 1.038 247 E CA -0.125 56.380 56.400 0.174 0.000 0.921 247 E CB 0.855 30.616 29.700 0.100 0.000 0.950 247 E HN 0.814 nan 8.360 nan 0.000 0.438 248 W N 2.460 123.804 121.300 0.074 0.000 2.539 248 W HA -0.024 4.637 4.660 0.002 0.000 0.299 248 W C 0.077 176.628 176.519 0.054 0.000 1.165 248 W CA 0.924 58.337 57.345 0.113 0.000 1.400 248 W CB 0.631 30.239 29.460 0.248 0.000 1.123 248 W HN 0.458 nan 8.180 nan 0.000 0.533 249 D N -0.582 119.952 120.400 0.223 0.000 2.337 249 D HA 0.330 4.971 4.640 0.002 0.000 0.238 249 D C 0.488 176.848 176.300 0.099 0.000 1.331 249 D CA 0.798 54.834 54.000 0.061 0.000 0.967 249 D CB 0.327 41.159 40.800 0.055 0.000 1.382 249 D HN 0.355 nan 8.370 nan 0.000 0.549 250 G N 4.240 113.064 108.800 0.039 0.000 2.651 250 G HA2 -0.359 3.602 3.960 0.002 0.000 0.315 250 G HA3 -0.359 3.602 3.960 0.002 0.000 0.315 250 G C 0.697 175.598 174.900 0.001 0.000 1.258 250 G CA 0.839 45.954 45.100 0.026 0.000 1.002 250 G HN 0.622 nan 8.290 nan 0.000 0.551 251 D N 0.391 120.786 120.400 -0.009 0.000 2.328 251 D HA 0.268 4.909 4.640 0.002 0.000 0.221 251 D C 0.897 177.140 176.300 -0.095 0.000 1.072 251 D CA -0.140 53.803 54.000 -0.095 0.000 0.850 251 D CB -0.341 40.414 40.800 -0.076 0.000 0.922 251 D HN 0.409 nan 8.370 nan 0.000 0.516 252 F N 1.936 121.811 119.950 -0.126 0.000 2.612 252 F HA 0.229 4.758 4.527 0.002 0.000 0.389 252 F C 1.430 177.094 175.800 -0.227 0.000 1.055 252 F CA 0.922 58.852 58.000 -0.117 0.000 1.232 252 F CB 0.338 39.343 39.000 0.008 0.000 1.044 252 F HN 0.249 nan 8.300 nan 0.000 0.560 253 A N 4.140 126.378 122.820 -0.970 0.000 3.601 253 A HA -0.284 4.037 4.320 0.002 0.000 0.266 253 A C 1.549 178.708 177.584 -0.709 0.000 1.077 253 A CA 1.264 52.686 52.037 -1.024 0.000 1.228 253 A CB -2.372 15.908 19.000 -1.200 0.000 1.099 253 A HN 0.791 nan 8.150 nan 0.000 0.916 254 L N -1.269 119.575 121.223 -0.631 0.000 2.275 254 L HA -0.118 4.224 4.340 0.002 0.000 0.215 254 L C 2.316 178.954 176.870 -0.386 0.000 1.119 254 L CA 1.937 56.368 54.840 -0.681 0.000 0.790 254 L CB -0.427 41.145 42.059 -0.811 0.000 0.919 254 L HN 0.534 nan 8.230 nan 0.000 0.443 255 K N -0.695 119.511 120.400 -0.323 0.000 2.323 255 K HA 0.010 4.331 4.320 0.002 0.000 0.197 255 K C 1.864 178.334 176.600 -0.217 0.000 1.043 255 K CA 1.275 57.439 56.287 -0.205 0.000 0.997 255 K CB 0.232 32.639 32.500 -0.156 0.000 0.807 255 K HN 0.360 nan 8.250 nan 0.000 0.497 256 T N -0.757 113.571 114.554 -0.377 0.000 2.990 256 T HA 0.130 4.481 4.350 0.002 0.000 0.249 256 T C 0.769 175.224 174.700 -0.408 0.000 1.039 256 T CA -0.535 61.286 62.100 -0.465 0.000 1.036 256 T CB -0.405 67.882 68.868 -0.970 0.000 0.994 256 T HN 0.009 nan 8.240 nan 0.000 0.489 257 L N -0.168 120.790 121.223 -0.443 0.000 2.476 257 L HA 0.531 4.873 4.340 0.002 0.000 0.264 257 L C -0.351 176.425 176.870 -0.157 0.000 1.224 257 L CA -0.965 53.643 54.840 -0.387 0.000 0.821 257 L CB -0.404 41.229 42.059 -0.712 0.000 1.101 257 L HN 0.177 nan 8.230 nan 0.000 0.488 258 Y N 1.759 121.944 120.300 -0.192 0.000 2.402 258 Y HA 0.520 5.072 4.550 0.002 0.000 0.325 258 Y C -1.587 174.340 175.900 0.046 0.000 1.009 258 Y CA -0.660 57.439 58.100 -0.002 0.000 1.278 258 Y CB 0.666 39.195 38.460 0.114 0.000 1.105 258 Y HN 0.478 nan 8.280 nan 0.000 0.476 259 Y N 3.741 123.778 120.300 -0.439 0.000 2.335 259 Y HA 0.738 5.289 4.550 0.002 0.000 0.338 259 Y C 0.412 175.901 175.900 -0.685 0.000 0.977 259 Y CA -1.673 56.035 58.100 -0.653 0.000 1.114 259 Y CB 2.006 39.786 38.460 -1.132 0.000 1.182 259 Y HN 0.735 nan 8.280 nan 0.000 0.463 260 G N 2.286 110.899 108.800 -0.312 0.000 2.571 260 G HA2 0.681 4.642 3.960 0.002 0.000 0.304 260 G HA3 0.681 4.642 3.960 0.002 0.000 0.304 260 G C -1.344 173.589 174.900 0.056 0.000 1.314 260 G CA -0.846 44.109 45.100 -0.240 0.000 0.975 260 G HN 0.496 nan 8.290 nan 0.000 0.485 261 E N 0.011 120.275 120.200 0.108 0.000 2.234 261 E HA 0.445 4.797 4.350 0.002 0.000 0.266 261 E C -1.913 174.831 176.600 0.239 0.000 0.877 261 E CA -0.642 55.894 56.400 0.226 0.000 0.758 261 E CB 2.912 32.797 29.700 0.310 0.000 1.170 261 E HN 0.318 nan 8.360 nan 0.000 0.415 262 F N 4.678 124.674 119.950 0.077 0.000 2.553 262 F HA 0.273 4.802 4.527 0.002 0.000 0.335 262 F C -0.281 175.581 175.800 0.104 0.000 1.148 262 F CA -0.814 57.236 58.000 0.085 0.000 0.963 262 F CB 0.968 40.019 39.000 0.086 0.000 1.217 262 F HN 0.460 nan 8.300 nan 0.000 0.441 263 M N 3.187 122.567 119.600 -0.366 0.000 2.461 263 M HA -0.276 4.206 4.480 0.002 0.000 0.203 263 M C -0.767 175.473 176.300 -0.101 0.000 0.428 263 M CA 0.602 55.680 55.300 -0.369 0.000 0.509 263 M CB -2.370 29.787 32.600 -0.738 0.000 1.851 263 M HN 0.569 nan 8.290 nan 0.000 0.834 264 N N 2.147 120.833 118.700 -0.024 0.000 2.424 264 N HA 0.540 5.282 4.740 0.002 0.000 0.257 264 N C 0.440 175.946 175.510 -0.007 0.000 1.250 264 N CA -0.082 52.976 53.050 0.014 0.000 0.946 264 N CB 0.796 39.293 38.487 0.016 0.000 1.175 264 N HN 0.683 nan 8.380 nan 0.000 0.477 265 N N -2.250 116.447 118.700 -0.006 0.000 2.697 265 N HA 0.714 5.456 4.740 0.002 0.000 0.272 265 N C -0.344 175.073 175.510 -0.155 0.000 1.381 265 N CA -0.595 52.442 53.050 -0.021 0.000 0.797 265 N CB 1.703 40.228 38.487 0.063 0.000 1.523 265 N HN 0.608 nan 8.380 nan 0.000 0.518 266 G N -1.120 107.583 108.800 -0.162 0.000 2.612 266 G HA2 -0.096 3.865 3.960 0.002 0.000 0.686 266 G HA3 -0.096 3.865 3.960 0.002 0.000 0.686 266 G C -2.320 172.407 174.900 -0.288 0.000 1.274 266 G CA -0.472 44.387 45.100 -0.401 0.000 0.849 266 G HN 0.542 nan 8.290 nan 0.000 0.595 267 P HA 0.083 nan 4.420 nan 0.000 0.222 267 P C 1.608 178.813 177.300 -0.159 0.000 1.147 267 P CA 1.869 64.883 63.100 -0.143 0.000 0.790 267 P CB 0.044 31.694 31.700 -0.084 0.000 0.780 268 G N -0.887 107.778 108.800 -0.226 0.000 3.189 268 G HA2 0.229 4.191 3.960 0.002 0.000 0.225 268 G HA3 0.229 4.191 3.960 0.002 0.000 0.225 268 G C 1.232 176.029 174.900 -0.173 0.000 1.159 268 G CA 0.473 45.458 45.100 -0.193 0.000 0.763 268 G HN 0.286 nan 8.290 nan 0.000 0.549 269 A N 0.290 123.014 122.820 -0.161 0.000 2.178 269 A HA 0.506 4.827 4.320 0.002 0.000 0.211 269 A C 1.660 179.213 177.584 -0.052 0.000 1.157 269 A CA 0.561 52.534 52.037 -0.106 0.000 0.780 269 A CB -0.165 18.771 19.000 -0.107 0.000 0.828 269 A HN 0.459 nan 8.150 nan 0.000 0.476 270 G N 0.044 108.810 108.800 -0.056 0.000 2.353 270 G HA2 0.309 4.271 3.960 0.002 0.000 0.239 270 G HA3 0.309 4.271 3.960 0.002 0.000 0.239 270 G C 0.795 175.689 174.900 -0.010 0.000 1.295 270 G CA 0.661 45.745 45.100 -0.028 0.000 0.884 270 G HN 0.523 nan 8.290 nan 0.000 0.537 271 T N -1.489 113.080 114.554 0.025 0.000 3.085 271 T HA 0.108 4.459 4.350 0.002 0.000 0.264 271 T C 2.117 176.846 174.700 0.048 0.000 1.019 271 T CA 0.596 62.735 62.100 0.065 0.000 0.910 271 T CB 0.220 69.177 68.868 0.148 0.000 1.059 271 T HN 0.634 nan 8.240 nan 0.000 0.542 272 S N 1.644 117.355 115.700 0.019 0.000 2.481 272 S HA 0.075 4.546 4.470 0.002 0.000 0.231 272 S C 1.425 176.023 174.600 -0.003 0.000 0.996 272 S CA 0.200 58.408 58.200 0.014 0.000 0.942 272 S CB -0.407 62.796 63.200 0.006 0.000 0.768 272 S HN 0.551 nan 8.310 nan 0.000 0.520 273 K N 0.504 120.890 120.400 -0.023 0.000 2.537 273 K HA 0.288 4.609 4.320 0.002 0.000 0.206 273 K C -0.043 176.509 176.600 -0.079 0.000 1.041 273 K CA -0.509 55.754 56.287 -0.041 0.000 1.090 273 K CB 0.516 32.991 32.500 -0.042 0.000 0.833 273 K HN 0.140 nan 8.250 nan 0.000 0.493 274 R N 1.413 121.854 120.500 -0.098 0.000 2.774 274 R HA 0.056 4.397 4.340 0.002 0.000 0.269 274 R C 0.713 176.839 176.300 -0.290 0.000 1.068 274 R CA -0.118 55.843 56.100 -0.231 0.000 1.180 274 R CB 0.318 30.434 30.300 -0.306 0.000 1.077 274 R HN -0.009 nan 8.270 nan 0.000 0.513 275 V N -0.251 119.358 119.914 -0.509 0.000 3.061 275 V HA -0.050 4.072 4.120 0.002 0.000 0.306 275 V C 0.749 176.586 176.094 -0.430 0.000 1.118 275 V CA 0.394 62.311 62.300 -0.637 0.000 1.231 275 V CB 0.153 31.072 31.823 -1.507 0.000 0.956 275 V HN 0.673 nan 8.190 nan 0.000 0.499 276 K N 2.368 122.636 120.400 -0.219 0.000 2.498 276 K HA 0.222 4.543 4.320 0.002 0.000 0.207 276 K C -0.428 176.238 176.600 0.110 0.000 1.033 276 K CA -0.314 55.965 56.287 -0.013 0.000 1.138 276 K CB 0.268 32.784 32.500 0.028 0.000 0.860 276 K HN 0.744 nan 8.250 nan 0.000 0.490 277 W N 1.698 122.990 121.300 -0.013 0.000 2.231 277 W HA 0.057 4.719 4.660 0.003 0.000 0.341 277 W C -1.615 174.835 176.519 -0.114 0.000 1.298 277 W CA -2.346 54.960 57.345 -0.065 0.000 1.266 277 W CB -0.517 28.886 29.460 -0.096 0.000 1.172 277 W HN 0.012 nan 8.180 nan 0.000 0.568 278 P HA -0.151 nan 4.420 nan 0.000 0.217 278 P C 1.614 178.829 177.300 -0.142 0.000 1.148 278 P CA 2.488 65.579 63.100 -0.015 0.000 0.828 278 P CB 0.071 31.769 31.700 -0.002 0.000 0.783 279 G N -2.828 105.909 108.800 -0.105 0.000 2.744 279 G HA2 -0.141 3.820 3.960 0.002 0.000 0.211 279 G HA3 -0.141 3.820 3.960 0.002 0.000 0.211 279 G C -0.016 174.632 174.900 -0.420 0.000 1.143 279 G CA -0.002 44.986 45.100 -0.188 0.000 0.788 279 G HN 0.246 nan 8.290 nan 0.000 0.534 280 Y N 1.437 121.436 120.300 -0.503 0.000 2.313 280 Y HA 0.561 5.112 4.550 0.002 0.000 0.332 280 Y C -0.717 174.706 175.900 -0.795 0.000 1.071 280 Y CA -1.569 56.187 58.100 -0.574 0.000 1.169 280 Y CB 0.685 38.899 38.460 -0.411 0.000 1.192 280 Y HN 0.187 nan 8.280 nan 0.000 0.487 281 H N 3.635 121.936 119.070 -1.282 0.000 2.744 281 H HA 0.431 4.988 4.556 0.002 0.000 0.339 281 H C -1.114 173.667 175.328 -0.911 0.000 1.004 281 H CA -1.003 54.505 56.048 -0.900 0.000 1.257 281 H CB 1.422 30.824 29.762 -0.599 0.000 1.552 281 H HN 0.474 nan 8.280 nan 0.000 0.522 282 V N 5.309 124.930 119.914 -0.489 0.000 2.415 282 V HA 0.072 4.193 4.120 0.002 0.000 0.267 282 V C 0.469 176.556 176.094 -0.011 0.000 1.042 282 V CA 0.009 62.214 62.300 -0.158 0.000 1.000 282 V CB -0.525 31.288 31.823 -0.017 0.000 1.015 282 V HN 0.638 nan 8.190 nan 0.000 0.478 283 I N 5.404 126.021 120.570 0.078 0.000 2.352 283 I HA 0.213 4.384 4.170 0.002 0.000 0.290 283 I C 1.404 177.719 176.117 0.330 0.000 1.036 283 I CA 0.031 61.443 61.300 0.186 0.000 1.336 283 I CB 1.456 39.580 38.000 0.208 0.000 1.407 283 I HN 0.771 nan 8.210 nan 0.000 0.497 284 T N -0.475 114.231 114.554 0.254 0.000 3.000 284 T HA 0.051 4.402 4.350 0.002 0.000 0.248 284 T C 0.508 175.408 174.700 0.332 0.000 1.034 284 T CA -0.177 62.088 62.100 0.275 0.000 1.060 284 T CB 0.072 69.029 68.868 0.149 0.000 0.983 284 T HN 0.444 nan 8.240 nan 0.000 0.482 285 D N 3.018 123.552 120.400 0.223 0.000 2.316 285 D HA 0.306 4.947 4.640 0.002 0.000 0.245 285 D C -1.766 174.578 176.300 0.074 0.000 1.171 285 D CA -2.620 51.471 54.000 0.152 0.000 0.856 285 D CB 1.799 42.647 40.800 0.080 0.000 1.090 285 D HN -0.028 nan 8.370 nan 0.000 0.476 286 P HA -0.113 nan 4.420 nan 0.000 0.218 286 P C 0.925 178.130 177.300 -0.158 0.000 1.148 286 P CA 1.217 64.264 63.100 -0.088 0.000 0.822 286 P CB 0.183 31.985 31.700 0.171 0.000 0.784 287 A N -0.214 122.572 122.820 -0.057 0.000 2.019 287 A HA -0.187 4.134 4.320 0.002 0.000 0.219 287 A C 2.017 179.550 177.584 -0.084 0.000 1.164 287 A CA 1.489 53.488 52.037 -0.063 0.000 0.644 287 A CB -0.870 18.114 19.000 -0.026 0.000 0.805 287 A HN 0.192 nan 8.150 nan 0.000 0.449 288 K N -0.659 119.697 120.400 -0.073 0.000 2.365 288 K HA 0.193 4.514 4.320 0.002 0.000 0.197 288 K C 1.943 178.551 176.600 0.012 0.000 1.042 288 K CA 0.669 56.941 56.287 -0.025 0.000 0.987 288 K CB -0.035 32.480 32.500 0.024 0.000 0.779 288 K HN 0.416 nan 8.250 nan 0.000 0.484 289 A N 0.814 123.519 122.820 -0.191 0.000 2.072 289 A HA 0.005 4.326 4.320 0.002 0.000 0.216 289 A C 1.980 179.519 177.584 -0.075 0.000 1.156 289 A CA 0.554 52.459 52.037 -0.220 0.000 0.701 289 A CB -0.136 18.263 19.000 -1.003 0.000 0.816 289 A HN 0.084 nan 8.150 nan 0.000 0.458 290 M N -0.232 119.274 119.600 -0.157 0.000 2.159 290 M HA -0.076 4.405 4.480 0.002 0.000 0.263 290 M C -0.880 175.318 176.300 -0.169 0.000 1.063 290 M CA 1.355 56.568 55.300 -0.145 0.000 1.110 290 M CB -1.844 30.677 32.600 -0.132 0.000 1.374 290 M HN 0.122 nan 8.290 nan 0.000 0.411 291 P HA -0.122 nan 4.420 nan 0.000 0.223 291 P C 0.680 177.576 177.300 -0.673 0.000 1.144 291 P CA 1.206 63.980 63.100 -0.544 0.000 0.783 291 P CB -0.261 30.943 31.700 -0.827 0.000 0.771 292 F N -1.476 118.444 119.950 -0.049 0.000 2.641 292 F HA 0.134 4.662 4.527 0.002 0.000 0.302 292 F C 1.466 177.267 175.800 0.002 0.000 1.098 292 F CA -0.198 57.801 58.000 -0.001 0.000 1.318 292 F CB -1.128 37.889 39.000 0.029 0.000 1.035 292 F HN -0.188 nan 8.300 nan 0.000 0.551 293 T N -3.277 111.307 114.554 0.051 0.000 2.816 293 T HA 0.239 4.590 4.350 0.002 0.000 0.282 293 T C 1.456 176.179 174.700 0.038 0.000 0.993 293 T CA -0.551 61.572 62.100 0.039 0.000 0.994 293 T CB 1.630 70.493 68.868 -0.008 0.000 1.025 293 T HN -0.114 nan 8.240 nan 0.000 0.529 294 V N 1.575 121.515 119.914 0.043 0.000 2.332 294 V HA -0.179 3.942 4.120 0.002 0.000 0.248 294 V C 3.078 179.129 176.094 -0.072 0.000 1.055 294 V CA 2.445 64.729 62.300 -0.026 0.000 1.038 294 V CB -1.644 30.122 31.823 -0.097 0.000 0.651 294 V HN 1.087 nan 8.190 nan 0.000 0.450 295 A N -0.540 122.252 122.820 -0.047 0.000 1.908 295 A HA -0.207 4.114 4.320 0.002 0.000 0.218 295 A C 2.292 179.846 177.584 -0.049 0.000 1.181 295 A CA 1.841 53.846 52.037 -0.053 0.000 0.627 295 A CB -0.303 18.679 19.000 -0.030 0.000 0.818 295 A HN 0.457 nan 8.150 nan 0.000 0.445 296 K N -1.364 119.002 120.400 -0.055 0.000 2.202 296 K HA 0.173 4.494 4.320 0.002 0.000 0.201 296 K C 1.815 178.371 176.600 -0.072 0.000 1.051 296 K CA 0.645 56.884 56.287 -0.080 0.000 0.977 296 K CB -0.603 31.818 32.500 -0.132 0.000 0.792 296 K HN 0.413 nan 8.250 nan 0.000 0.469 297 L N 1.495 122.691 121.223 -0.044 0.000 2.162 297 L HA 0.114 4.455 4.340 0.002 0.000 0.205 297 L C 1.648 178.554 176.870 0.060 0.000 1.086 297 L CA 1.314 56.150 54.840 -0.007 0.000 0.778 297 L CB 0.014 42.106 42.059 0.054 0.000 0.928 297 L HN 0.171 nan 8.230 nan 0.000 0.446 298 I N -4.814 115.810 120.570 0.091 0.000 4.050 298 I HA 0.309 4.481 4.170 0.002 0.000 0.327 298 I C 0.062 176.321 176.117 0.238 0.000 1.473 298 I CA -0.329 61.088 61.300 0.195 0.000 1.124 298 I CB 0.038 38.216 38.000 0.296 0.000 1.129 298 I HN 0.056 nan 8.210 nan 0.000 0.428 299 Q N 1.926 121.782 119.800 0.093 0.000 2.434 299 Q HA -0.207 4.135 4.340 0.002 0.000 0.299 299 Q C 1.420 177.393 176.000 -0.044 0.000 1.286 299 Q CA 0.914 56.756 55.803 0.066 0.000 0.872 299 Q CB -2.041 26.776 28.738 0.132 0.000 1.193 299 Q HN 0.828 nan 8.270 nan 0.000 0.466 300 G N -0.634 107.986 108.800 -0.301 0.000 2.422 300 G HA2 -0.132 3.830 3.960 0.002 0.000 0.218 300 G HA3 -0.132 3.830 3.960 0.002 0.000 0.218 300 G C 1.308 175.545 174.900 -1.105 0.000 1.146 300 G CA 0.582 45.116 45.100 -0.944 0.000 0.769 300 G HN 0.607 nan 8.290 nan 0.000 0.547 301 G N 1.155 109.611 108.800 -0.573 0.000 2.440 301 G HA2 -0.229 3.733 3.960 0.002 0.000 0.218 301 G HA3 -0.229 3.733 3.960 0.002 0.000 0.218 301 G C 2.185 176.921 174.900 -0.273 0.000 1.154 301 G CA 1.911 46.793 45.100 -0.364 0.000 0.767 301 G HN 0.751 nan 8.290 nan 0.000 0.552 302 S N -0.123 115.480 115.700 -0.162 0.000 2.462 302 S HA -0.128 4.343 4.470 0.002 0.000 0.243 302 S C 1.842 176.505 174.600 0.104 0.000 1.003 302 S CA 1.698 59.903 58.200 0.009 0.000 0.970 302 S CB -0.536 62.724 63.200 0.100 0.000 0.762 302 S HN 0.914 nan 8.310 nan 0.000 0.510 303 W N -0.976 120.250 121.300 -0.122 0.000 2.340 303 W HA 0.432 5.093 4.660 0.002 0.000 0.250 303 W C 0.935 177.356 176.519 -0.164 0.000 0.952 303 W CA -0.449 56.827 57.345 -0.116 0.000 1.219 303 W CB -0.341 29.059 29.460 -0.098 0.000 0.921 303 W HN 0.187 nan 8.180 nan 0.000 0.603 304 L N 2.376 123.112 121.223 -0.812 0.000 2.109 304 L HA -0.098 4.243 4.340 0.002 0.000 0.207 304 L C 3.036 179.709 176.870 -0.329 0.000 1.086 304 L CA 1.997 56.338 54.840 -0.832 0.000 0.760 304 L CB -0.460 40.599 42.059 -1.667 0.000 0.910 304 L HN -0.071 nan 8.230 nan 0.000 0.437 305 R N -0.632 119.757 120.500 -0.185 0.000 2.127 305 R HA -0.106 4.235 4.340 0.002 0.000 0.238 305 R C 1.829 178.146 176.300 0.029 0.000 1.134 305 R CA 1.716 57.840 56.100 0.041 0.000 0.975 305 R CB -0.758 29.582 30.300 0.066 0.000 0.865 305 R HN 0.124 nan 8.270 nan 0.000 0.447 306 S N 0.591 116.301 115.700 0.016 0.000 2.561 306 S HA -0.053 4.418 4.470 0.002 0.000 0.225 306 S C 1.666 176.291 174.600 0.041 0.000 0.977 306 S CA 1.074 59.296 58.200 0.036 0.000 0.926 306 S CB 0.266 63.495 63.200 0.048 0.000 0.769 306 S HN 0.679 nan 8.310 nan 0.000 0.533 307 T N -1.367 113.211 114.554 0.040 0.000 3.014 307 T HA 0.292 4.644 4.350 0.002 0.000 0.263 307 T C 1.808 176.533 174.700 0.041 0.000 1.078 307 T CA 1.135 63.263 62.100 0.047 0.000 1.135 307 T CB -0.299 68.605 68.868 0.060 0.000 0.895 307 T HN 0.510 nan 8.240 nan 0.000 0.480 308 G N 0.514 109.343 108.800 0.049 0.000 2.253 308 G HA2 -0.261 3.701 3.960 0.002 0.000 0.251 308 G HA3 -0.261 3.701 3.960 0.002 0.000 0.251 308 G C 0.275 175.220 174.900 0.074 0.000 0.998 308 G CA 0.111 45.241 45.100 0.050 0.000 0.621 308 G HN 0.871 nan 8.290 nan 0.000 0.524 309 V N 1.775 121.751 119.914 0.103 0.000 2.843 309 V HA 0.547 4.668 4.120 0.002 0.000 0.305 309 V C 1.176 177.403 176.094 0.222 0.000 1.065 309 V CA 0.532 62.926 62.300 0.157 0.000 1.116 309 V CB 1.068 33.018 31.823 0.212 0.000 0.968 309 V HN 1.581 nan 8.190 nan 0.000 0.487 310 A N 6.590 129.531 122.820 0.202 0.000 2.440 310 A HA 0.622 4.943 4.320 0.002 0.000 0.251 310 A C -0.737 177.065 177.584 0.363 0.000 1.089 310 A CA 0.050 52.196 52.037 0.182 0.000 0.779 310 A CB 0.003 19.072 19.000 0.114 0.000 1.022 310 A HN 1.417 nan 8.150 nan 0.000 0.492 311 Y N -0.856 119.491 120.300 0.078 0.000 2.581 311 Y HA 0.601 5.153 4.550 0.002 0.000 0.337 311 Y C -1.105 174.828 175.900 0.056 0.000 1.108 311 Y CA -1.617 56.536 58.100 0.087 0.000 1.033 311 Y CB 0.635 38.901 38.460 -0.323 0.000 1.318 311 Y HN 0.355 nan 8.280 nan 0.000 0.459 312 V N 2.956 122.996 119.914 0.210 0.000 2.407 312 V HA 0.135 4.256 4.120 0.002 0.000 0.278 312 V C 0.102 176.324 176.094 0.214 0.000 1.037 312 V CA -0.067 62.325 62.300 0.155 0.000 0.900 312 V CB 1.296 33.320 31.823 0.336 0.000 0.983 312 V HN 1.034 nan 8.190 nan 0.000 0.459 313 D N 3.199 123.664 120.400 0.108 0.000 2.162 313 D HA 0.085 4.726 4.640 0.002 0.000 0.203 313 D C 1.171 177.522 176.300 0.086 0.000 0.967 313 D CA 1.340 55.419 54.000 0.131 0.000 0.840 313 D CB 0.276 41.121 40.800 0.076 0.000 0.972 313 D HN 0.699 nan 8.370 nan 0.000 0.482 314 G N -1.045 107.807 108.800 0.087 0.000 3.008 314 G HA2 0.331 4.292 3.960 0.002 0.000 0.181 314 G HA3 0.331 4.292 3.960 0.002 0.000 0.181 314 G C 0.592 175.518 174.900 0.044 0.000 1.309 314 G CA -0.435 44.688 45.100 0.039 0.000 1.009 314 G HN 0.127 nan 8.290 nan 0.000 0.584 315 L N -1.078 120.074 121.223 -0.118 0.000 2.209 315 L HA 0.230 4.571 4.340 0.002 0.000 0.207 315 L C 0.114 176.954 176.870 -0.049 0.000 1.094 315 L CA 0.632 55.302 54.840 -0.283 0.000 0.790 315 L CB -0.147 41.430 42.059 -0.803 0.000 0.932 315 L HN 0.307 nan 8.230 nan 0.000 0.447 316 Y N -1.075 119.469 120.300 0.406 0.000 2.429 316 Y HA 0.285 4.837 4.550 0.003 0.000 0.342 316 Y C 0.120 176.099 175.900 0.131 0.000 1.004 316 Y CA -1.485 56.824 58.100 0.348 0.000 1.075 316 Y CB 1.263 39.842 38.460 0.198 0.000 1.214 316 Y HN -0.163 nan 8.280 nan 0.000 0.455 317 D N 0.000 120.382 120.400 -0.029 0.000 6.856 317 D HA 0.000 4.641 4.640 0.002 0.000 0.175 317 D CA 0.000 53.730 54.000 -0.449 0.000 0.868 317 D CB 0.000 40.371 40.800 -0.716 0.000 0.688 317 D HN 0.000 nan 8.370 nan 0.000 0.683