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 2c39_1_S DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.168 118.868 115.700 0.000 0.000 2.438 2 S HA 0.860 5.330 4.470 0.000 0.000 0.293 2 S C -0.608 173.991 174.600 -0.002 0.000 1.141 2 S CA 0.018 58.218 58.200 -0.001 0.000 1.080 2 S CB 0.618 63.818 63.200 0.000 0.000 0.978 2 S HN 0.740 nan 8.310 nan 0.000 0.479 3 S N 3.314 119.012 115.700 -0.003 0.000 2.570 3 S HA 0.530 5.000 4.470 0.000 0.000 0.286 3 S C -0.449 174.148 174.600 -0.006 0.000 1.099 3 S CA -0.953 57.244 58.200 -0.004 0.000 0.913 3 S CB 0.943 64.141 63.200 -0.004 0.000 1.085 3 S HN 0.656 nan 8.310 nan 0.000 0.480 4 T N 4.195 118.746 114.554 -0.006 0.000 2.800 4 T HA 0.166 4.516 4.350 0.000 0.000 0.283 4 T C -2.081 172.613 174.700 -0.010 0.000 0.999 4 T CA -0.287 61.809 62.100 -0.007 0.000 1.176 4 T CB -0.846 68.018 68.868 -0.006 0.000 0.973 4 T HN 0.553 nan 8.240 nan 0.000 0.519 5 P HA 0.139 nan 4.420 nan 0.000 0.267 5 P C 0.661 177.949 177.300 -0.020 0.000 1.209 5 P CA -0.310 62.778 63.100 -0.019 0.000 0.763 5 P CB 0.893 32.577 31.700 -0.027 0.000 0.816 6 S N 2.193 117.882 115.700 -0.019 0.000 2.501 6 S HA -0.100 4.370 4.470 0.000 0.000 0.220 6 S C 1.217 175.804 174.600 -0.022 0.000 0.997 6 S CA 0.403 58.592 58.200 -0.018 0.000 0.919 6 S CB -0.643 62.549 63.200 -0.014 0.000 0.778 6 S HN 0.478 nan 8.310 nan 0.000 0.523 7 N N 1.509 120.192 118.700 -0.028 0.000 2.368 7 N HA 0.116 4.856 4.740 0.000 0.000 0.176 7 N C 0.897 176.382 175.510 -0.043 0.000 1.021 7 N CA 0.831 53.860 53.050 -0.034 0.000 0.888 7 N CB -1.487 36.977 38.487 -0.038 0.000 0.995 7 N HN 0.606 nan 8.380 nan 0.000 0.437 8 Q N 1.111 120.882 119.800 -0.048 0.000 2.368 8 Q HA -0.045 4.295 4.340 0.000 0.000 0.331 8 Q C -0.097 175.878 176.000 -0.042 0.000 1.086 8 Q CA 0.415 56.185 55.803 -0.055 0.000 1.031 8 Q CB -0.793 27.917 28.738 -0.047 0.000 1.125 8 Q HN 0.516 nan 8.270 nan 0.000 0.389 9 N N 0.649 119.322 118.700 -0.045 0.000 2.458 9 N HA 0.496 5.236 4.740 0.000 0.000 0.270 9 N C -0.251 175.245 175.510 -0.023 0.000 1.102 9 N CA 0.682 53.712 53.050 -0.033 0.000 0.967 9 N CB 0.851 39.318 38.487 -0.035 0.000 1.078 9 N HN 0.888 nan 8.380 nan 0.000 0.471 10 I N 3.167 123.726 120.570 -0.018 0.000 2.519 10 I HA 0.405 4.575 4.170 0.000 0.000 0.287 10 I C 0.372 176.481 176.117 -0.013 0.000 1.047 10 I CA -0.504 60.787 61.300 -0.014 0.000 1.381 10 I CB 0.548 38.540 38.000 -0.012 0.000 1.417 10 I HN 0.655 nan 8.210 nan 0.000 0.540 11 I N 6.751 127.314 120.570 -0.012 0.000 2.410 11 I HA 0.653 4.823 4.170 0.000 0.000 0.286 11 I C -2.238 173.870 176.117 -0.015 0.000 1.009 11 I CA -2.003 59.289 61.300 -0.013 0.000 1.111 11 I CB 1.787 39.779 38.000 -0.013 0.000 1.262 11 I HN 0.656 nan 8.210 nan 0.000 0.443 12 P HA 0.112 nan 4.420 nan 0.000 0.267 12 P C 0.820 178.110 177.300 -0.018 0.000 1.195 12 P CA 0.012 63.103 63.100 -0.015 0.000 0.773 12 P CB 0.622 32.312 31.700 -0.016 0.000 0.837 13 I N 0.572 121.133 120.570 -0.015 0.000 2.361 13 I HA -0.225 3.945 4.170 0.000 0.000 0.251 13 I C 1.746 177.850 176.117 -0.022 0.000 1.133 13 I CA 1.229 62.520 61.300 -0.016 0.000 1.413 13 I CB -0.560 37.434 38.000 -0.011 0.000 1.073 13 I HN 0.286 nan 8.210 nan 0.000 0.424 14 I N 0.970 121.527 120.570 -0.021 0.000 2.252 14 I HA -0.256 3.914 4.170 0.000 0.000 0.245 14 I C 2.531 178.627 176.117 -0.035 0.000 1.102 14 I CA 1.568 62.853 61.300 -0.025 0.000 1.385 14 I CB -0.591 37.397 38.000 -0.020 0.000 1.064 14 I HN 0.109 nan 8.210 nan 0.000 0.414 15 K N 1.135 121.513 120.400 -0.036 0.000 2.148 15 K HA -0.196 4.124 4.320 0.000 0.000 0.204 15 K C 2.238 178.797 176.600 -0.068 0.000 1.050 15 K CA 1.243 57.502 56.287 -0.047 0.000 0.942 15 K CB -0.011 32.466 32.500 -0.037 0.000 0.724 15 K HN 0.156 nan 8.250 nan 0.000 0.446 16 K N 0.892 121.256 120.400 -0.060 0.000 2.026 16 K HA -0.177 4.143 4.320 0.000 0.000 0.208 16 K C 1.643 178.181 176.600 -0.103 0.000 1.048 16 K CA 1.836 58.077 56.287 -0.077 0.000 0.929 16 K CB 0.033 32.506 32.500 -0.045 0.000 0.713 16 K HN 0.236 nan 8.250 nan 0.000 0.439 17 E N 0.106 120.264 120.200 -0.071 0.000 2.153 17 E HA -0.123 4.227 4.350 0.000 0.000 0.194 17 E C 1.935 178.476 176.600 -0.098 0.000 0.988 17 E CA 1.286 57.645 56.400 -0.069 0.000 0.811 17 E CB 0.091 29.769 29.700 -0.036 0.000 0.746 17 E HN 0.278 nan 8.360 nan 0.000 0.466 18 S N 1.006 116.647 115.700 -0.100 0.000 2.368 18 S HA -0.158 4.312 4.470 0.000 0.000 0.225 18 S C 2.061 176.557 174.600 -0.173 0.000 1.030 18 S CA 0.990 59.127 58.200 -0.106 0.000 0.999 18 S CB -0.218 62.932 63.200 -0.083 0.000 0.844 18 S HN 0.211 nan 8.310 nan 0.000 0.459 19 I N 1.134 121.555 120.570 -0.249 0.000 2.353 19 I HA -0.082 4.088 4.170 0.000 0.000 0.248 19 I C 2.176 177.837 176.117 -0.760 0.000 1.119 19 I CA 0.671 61.702 61.300 -0.448 0.000 1.417 19 I CB -0.431 37.303 38.000 -0.443 0.000 1.078 19 I HN 0.124 nan 8.210 nan 0.000 0.421 20 V N 0.072 119.665 119.914 -0.536 0.000 2.427 20 V HA -0.239 3.881 4.120 0.000 0.000 0.248 20 V C 2.506 178.464 176.094 -0.227 0.000 1.051 20 V CA 1.982 64.039 62.300 -0.404 0.000 1.048 20 V CB -0.482 31.282 31.823 -0.099 0.000 0.666 20 V HN 0.365 nan 8.190 nan 0.000 0.456 21 S N -0.099 115.508 115.700 -0.155 0.000 2.419 21 S HA -0.088 4.382 4.470 0.000 0.000 0.233 21 S C 1.832 176.381 174.600 -0.086 0.000 1.016 21 S CA 1.312 59.464 58.200 -0.081 0.000 0.974 21 S CB -0.270 62.896 63.200 -0.057 0.000 0.786 21 S HN 0.470 nan 8.310 nan 0.000 0.492 22 L N -0.252 120.894 121.223 -0.128 0.000 2.131 22 L HA 0.014 4.354 4.340 0.000 0.000 0.206 22 L C 2.025 178.916 176.870 0.035 0.000 1.087 22 L CA 0.767 55.577 54.840 -0.050 0.000 0.767 22 L CB -0.411 41.621 42.059 -0.046 0.000 0.917 22 L HN 0.245 nan 8.230 nan 0.000 0.441 23 F N 0.584 120.349 119.950 -0.308 0.000 2.171 23 F HA -0.219 4.308 4.527 0.000 0.000 0.300 23 F C 2.575 177.945 175.800 -0.717 0.000 1.090 23 F CA 1.140 58.797 58.000 -0.571 0.000 1.293 23 F CB -0.867 37.614 39.000 -0.865 0.000 1.013 23 F HN 0.215 nan 8.300 nan 0.000 0.486 24 E N 0.241 120.227 120.200 -0.356 0.000 2.267 24 E HA -0.191 4.159 4.350 0.000 0.000 0.197 24 E C 1.116 177.713 176.600 -0.006 0.000 0.998 24 E CA 0.892 57.244 56.400 -0.081 0.000 0.830 24 E CB 0.115 29.847 29.700 0.054 0.000 0.751 24 E HN 0.184 nan 8.360 nan 0.000 0.491 25 K N -1.009 119.373 120.400 -0.030 0.000 2.399 25 K HA 0.149 4.469 4.320 0.000 0.000 0.204 25 K C 0.791 177.384 176.600 -0.012 0.000 1.023 25 K CA 0.574 56.858 56.287 -0.005 0.000 1.127 25 K CB 1.065 33.564 32.500 -0.001 0.000 0.856 25 K HN 0.199 nan 8.250 nan 0.000 0.514 26 G N 2.204 110.981 108.800 -0.039 0.000 2.168 26 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 26 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 26 G C 0.053 174.930 174.900 -0.039 0.000 0.997 26 G CA 0.624 45.693 45.100 -0.051 0.000 0.708 26 G HN 0.439 nan 8.290 nan 0.000 0.520 27 I N -0.904 119.665 120.570 -0.002 0.000 2.892 27 I HA 0.769 4.939 4.170 0.000 0.000 0.306 27 I C 0.256 176.432 176.117 0.098 0.000 1.078 27 I CA -1.604 59.709 61.300 0.022 0.000 1.032 27 I CB 1.249 39.259 38.000 0.016 0.000 1.229 27 I HN 0.115 nan 8.210 nan 0.000 0.435 28 R N 3.522 124.077 120.500 0.091 0.000 2.923 28 R HA 0.378 4.718 4.340 0.000 0.000 0.252 28 R C 0.421 176.774 176.300 0.088 0.000 1.130 28 R CA -0.719 55.485 56.100 0.172 0.000 1.043 28 R CB 1.014 31.412 30.300 0.163 0.000 1.205 28 R HN 0.596 nan 8.270 nan 0.000 0.495 29 Q N 0.694 120.540 119.800 0.077 0.000 2.197 29 Q HA -0.207 4.133 4.340 0.000 0.000 0.207 29 Q C 0.462 176.477 176.000 0.025 0.000 0.984 29 Q CA 1.984 57.803 55.803 0.028 0.000 0.869 29 Q CB -0.087 28.658 28.738 0.012 0.000 0.906 29 Q HN 0.580 nan 8.270 nan 0.000 0.426 30 D N -1.969 118.451 120.400 0.033 0.000 2.389 30 D HA 0.148 4.788 4.640 0.000 0.000 0.206 30 D C 1.232 177.544 176.300 0.020 0.000 1.055 30 D CA 0.782 54.796 54.000 0.023 0.000 0.856 30 D CB 0.550 41.364 40.800 0.024 0.000 0.957 30 D HN 0.308 nan 8.370 nan 0.000 0.509 31 G N 0.718 109.531 108.800 0.022 0.000 2.480 31 G HA2 -0.216 3.744 3.960 0.000 0.000 0.193 31 G HA3 -0.216 3.744 3.960 0.000 0.000 0.193 31 G C 0.341 175.248 174.900 0.011 0.000 1.004 31 G CA -0.174 44.935 45.100 0.016 0.000 0.696 31 G HN 0.547 nan 8.290 nan 0.000 0.478 32 R N 1.222 121.727 120.500 0.009 0.000 2.615 32 R HA 0.643 4.983 4.340 0.000 0.000 0.270 32 R C 0.027 176.316 176.300 -0.018 0.000 1.081 32 R CA -0.258 55.841 56.100 -0.002 0.000 1.154 32 R CB 0.886 31.184 30.300 -0.003 0.000 1.063 32 R HN 0.181 nan 8.270 nan 0.000 0.519 33 K N 0.863 121.246 120.400 -0.027 0.000 2.180 33 K HA 0.065 4.385 4.320 0.000 0.000 0.251 33 K C 1.342 177.888 176.600 -0.089 0.000 1.014 33 K CA -0.324 55.935 56.287 -0.048 0.000 0.913 33 K CB 0.493 32.972 32.500 -0.034 0.000 1.008 33 K HN 0.501 nan 8.250 nan 0.000 0.490 34 L N 0.923 122.068 121.223 -0.131 0.000 2.263 34 L HA -0.196 4.144 4.340 0.000 0.000 0.216 34 L C 1.886 178.666 176.870 -0.149 0.000 1.111 34 L CA 1.531 56.245 54.840 -0.210 0.000 0.773 34 L CB -0.750 41.174 42.059 -0.225 0.000 0.906 34 L HN 0.835 nan 8.230 nan 0.000 0.439 35 T N -6.126 108.375 114.554 -0.087 0.000 3.085 35 T HA 0.143 4.493 4.350 0.000 0.000 0.264 35 T C 0.362 175.049 174.700 -0.022 0.000 1.019 35 T CA -0.575 61.494 62.100 -0.052 0.000 0.910 35 T CB 0.008 68.859 68.868 -0.029 0.000 1.059 35 T HN -0.051 nan 8.240 nan 0.000 0.542 36 D N 1.369 121.750 120.400 -0.031 0.000 2.255 36 D HA 0.330 4.970 4.640 0.000 0.000 0.249 36 D C -0.625 175.677 176.300 0.003 0.000 1.078 36 D CA -0.338 53.672 54.000 0.016 0.000 0.896 36 D CB 0.675 41.481 40.800 0.010 0.000 1.194 36 D HN 0.248 nan 8.370 nan 0.000 0.429 37 Y N 0.909 121.205 120.300 -0.008 0.000 2.300 37 Y HA 0.171 4.721 4.550 0.000 0.000 0.328 37 Y C 1.490 177.391 175.900 0.001 0.000 1.270 37 Y CA -0.018 58.082 58.100 -0.000 0.000 1.352 37 Y CB 0.815 39.277 38.460 0.003 0.000 1.286 37 Y HN 0.084 nan 8.280 nan 0.000 0.536 38 R N 2.482 123.070 120.500 0.146 0.000 2.707 38 R HA 0.188 4.528 4.340 0.000 0.000 0.270 38 R C -2.365 174.011 176.300 0.126 0.000 1.083 38 R CA -1.551 54.609 56.100 0.100 0.000 1.182 38 R CB -0.250 30.085 30.300 0.058 0.000 1.084 38 R HN 0.399 nan 8.270 nan 0.000 0.528 39 P HA -0.078 nan 4.420 nan 0.000 0.264 39 P C -1.187 176.147 177.300 0.057 0.000 1.183 39 P CA 0.209 63.347 63.100 0.063 0.000 0.763 39 P CB 0.401 32.126 31.700 0.043 0.000 0.807 40 L N 3.214 124.470 121.223 0.055 0.000 2.319 40 L HA 0.484 4.824 4.340 0.000 0.000 0.281 40 L C -0.606 176.244 176.870 -0.033 0.000 1.005 40 L CA 0.072 54.917 54.840 0.008 0.000 0.828 40 L CB 1.401 43.464 42.059 0.006 0.000 1.227 40 L HN 0.147 nan 8.230 nan 0.000 0.415 41 S N 5.886 121.522 115.700 -0.107 0.000 2.454 41 S HA 0.746 5.216 4.470 0.000 0.000 0.306 41 S C -0.551 173.871 174.600 -0.298 0.000 1.100 41 S CA -0.381 57.731 58.200 -0.147 0.000 1.087 41 S CB 1.093 64.255 63.200 -0.064 0.000 1.019 41 S HN 0.520 nan 8.310 nan 0.000 0.480 42 I N 2.548 122.861 120.570 -0.427 0.000 2.478 42 I HA 0.302 4.472 4.170 0.000 0.000 0.287 42 I C -0.561 175.496 176.117 -0.099 0.000 1.042 42 I CA -0.399 60.715 61.300 -0.311 0.000 1.067 42 I CB 2.238 39.977 38.000 -0.434 0.000 1.233 42 I HN 0.420 nan 8.210 nan 0.000 0.431 43 T N 6.912 121.429 114.554 -0.063 0.000 2.772 43 T HA 0.544 4.894 4.350 0.000 0.000 0.288 43 T C 0.031 174.763 174.700 0.054 0.000 0.994 43 T CA -0.436 61.674 62.100 0.017 0.000 0.951 43 T CB 0.800 69.678 68.868 0.017 0.000 0.933 43 T HN 0.258 nan 8.240 nan 0.000 0.447 44 L N 2.117 123.384 121.223 0.073 0.000 2.456 44 L HA 0.341 4.681 4.340 0.000 0.000 0.257 44 L C 0.851 177.782 176.870 0.102 0.000 1.162 44 L CA -0.644 54.243 54.840 0.079 0.000 0.808 44 L CB 0.244 42.343 42.059 0.066 0.000 1.136 44 L HN 0.642 nan 8.230 nan 0.000 0.466 45 D N 0.075 120.528 120.400 0.089 0.000 2.829 45 D HA -0.299 4.341 4.640 0.000 0.000 0.219 45 D C 0.401 176.762 176.300 0.101 0.000 1.239 45 D CA 0.779 54.826 54.000 0.079 0.000 0.685 45 D CB -0.452 40.375 40.800 0.045 0.000 0.950 45 D HN 0.484 nan 8.370 nan 0.000 0.398 46 Y N 0.670 120.973 120.300 0.006 0.000 2.206 46 Y HA 0.246 4.796 4.550 0.000 0.000 0.292 46 Y C 1.342 177.240 175.900 -0.003 0.000 1.123 46 Y CA 1.205 59.306 58.100 0.002 0.000 1.142 46 Y CB 0.043 38.503 38.460 0.000 0.000 1.006 46 Y HN 0.285 nan 8.280 nan 0.000 0.518 47 A N 1.684 124.520 122.820 0.027 0.000 2.343 47 A HA 0.232 4.552 4.320 0.000 0.000 0.305 47 A C 0.984 178.541 177.584 -0.045 0.000 1.308 47 A CA -0.568 51.438 52.037 -0.051 0.000 0.949 47 A CB 0.175 19.182 19.000 0.012 0.000 1.148 47 A HN 0.319 nan 8.150 nan 0.000 0.545 48 K N 2.165 122.516 120.400 -0.082 0.000 2.217 48 K HA -0.066 4.254 4.320 0.000 0.000 0.202 48 K C 1.097 177.687 176.600 -0.015 0.000 1.051 48 K CA 1.345 57.603 56.287 -0.047 0.000 0.952 48 K CB 0.020 32.482 32.500 -0.063 0.000 0.736 48 K HN 0.681 nan 8.250 nan 0.000 0.453 49 K N 0.606 120.993 120.400 -0.022 0.000 2.444 49 K HA 0.124 4.444 4.320 0.000 0.000 0.193 49 K C 0.475 177.085 176.600 0.016 0.000 1.024 49 K CA -0.125 56.158 56.287 -0.006 0.000 1.077 49 K CB 0.374 32.860 32.500 -0.023 0.000 0.833 49 K HN 0.063 nan 8.250 nan 0.000 0.517 50 A N 0.878 123.709 122.820 0.018 0.000 2.366 50 A HA 0.047 4.367 4.320 0.000 0.000 0.249 50 A C 0.109 177.731 177.584 0.064 0.000 1.084 50 A CA -0.217 51.843 52.037 0.038 0.000 0.794 50 A CB 0.310 19.330 19.000 0.032 0.000 1.034 50 A HN 0.106 nan 8.150 nan 0.000 0.491 51 D N -0.079 120.367 120.400 0.075 0.000 2.347 51 D HA 0.318 4.958 4.640 0.000 0.000 0.215 51 D C 0.644 176.939 176.300 -0.008 0.000 0.976 51 D CA 1.811 55.851 54.000 0.067 0.000 0.884 51 D CB 0.321 41.156 40.800 0.058 0.000 0.915 51 D HN 0.819 nan 8.370 nan 0.000 0.526 52 G N -0.651 108.155 108.800 0.011 0.000 2.657 52 G HA2 0.458 4.418 3.960 0.000 0.000 0.303 52 G HA3 0.458 4.418 3.960 0.000 0.000 0.303 52 G C -1.011 173.909 174.900 0.035 0.000 1.457 52 G CA -0.452 44.653 45.100 0.009 0.000 0.982 52 G HN 0.052 nan 8.290 nan 0.000 0.583 53 S N -0.209 115.521 115.700 0.050 0.000 2.661 53 S HA 0.986 5.456 4.470 0.000 0.000 0.285 53 S C -0.454 174.194 174.600 0.080 0.000 1.138 53 S CA -0.361 57.881 58.200 0.070 0.000 0.855 53 S CB 2.328 65.579 63.200 0.084 0.000 1.136 53 S HN 2.420 nan 8.310 nan 0.000 0.484 54 A N 0.713 123.579 122.820 0.077 0.000 2.491 54 A HA 0.663 4.983 4.320 0.000 0.000 0.293 54 A C -1.624 175.968 177.584 0.013 0.000 1.047 54 A CA -0.565 51.503 52.037 0.051 0.000 0.735 54 A CB 1.301 20.320 19.000 0.033 0.000 1.281 54 A HN 1.274 nan 8.150 nan 0.000 0.398 55 L N 3.434 124.630 121.223 -0.044 0.000 2.280 55 L HA 0.727 5.067 4.340 0.000 0.000 0.287 55 L C -1.080 175.699 176.870 -0.151 0.000 1.023 55 L CA -0.272 54.473 54.840 -0.158 0.000 0.819 55 L CB 1.395 43.184 42.059 -0.448 0.000 1.212 55 L HN 0.435 nan 8.230 nan 0.000 0.420 56 V N 5.596 125.439 119.914 -0.118 0.000 2.398 56 V HA 0.451 4.571 4.120 0.000 0.000 0.286 56 V C -0.120 175.911 176.094 -0.105 0.000 1.026 56 V CA -0.693 61.537 62.300 -0.117 0.000 0.868 56 V CB 1.561 33.332 31.823 -0.086 0.000 0.982 56 V HN 0.663 nan 8.190 nan 0.000 0.443 57 K N 4.771 125.107 120.400 -0.106 0.000 2.389 57 K HA 0.504 4.824 4.320 0.000 0.000 0.261 57 K C -1.140 175.433 176.600 -0.046 0.000 1.014 57 K CA -0.643 55.601 56.287 -0.071 0.000 0.920 57 K CB 1.575 34.036 32.500 -0.065 0.000 1.149 57 K HN 0.424 nan 8.250 nan 0.000 0.444 58 L N 3.570 124.780 121.223 -0.022 0.000 2.283 58 L HA 0.399 4.739 4.340 0.000 0.000 0.281 58 L C 0.608 177.491 176.870 0.021 0.000 1.033 58 L CA 0.796 55.648 54.840 0.021 0.000 0.848 58 L CB 0.385 42.476 42.059 0.054 0.000 1.226 58 L HN 0.873 nan 8.230 nan 0.000 0.429 59 G N 3.562 112.378 108.800 0.026 0.000 2.591 59 G HA2 -0.436 3.524 3.960 0.000 0.000 0.298 59 G HA3 -0.436 3.524 3.960 0.000 0.000 0.298 59 G C 0.720 175.625 174.900 0.009 0.000 1.195 59 G CA 0.713 45.825 45.100 0.019 0.000 0.989 59 G HN 1.074 nan 8.290 nan 0.000 0.551 60 T N -1.615 112.945 114.554 0.010 0.000 3.065 60 T HA 0.364 4.714 4.350 0.000 0.000 0.252 60 T C 1.159 175.860 174.700 0.002 0.000 1.099 60 T CA 1.501 63.608 62.100 0.011 0.000 1.063 60 T CB -0.133 68.748 68.868 0.023 0.000 0.948 60 T HN 0.832 nan 8.240 nan 0.000 0.506 61 T N 3.557 118.103 114.554 -0.012 0.000 2.870 61 T HA 0.452 4.802 4.350 0.000 0.000 0.300 61 T C -0.233 174.441 174.700 -0.043 0.000 0.989 61 T CA 0.093 62.167 62.100 -0.043 0.000 1.139 61 T CB 0.365 69.186 68.868 -0.077 0.000 0.920 61 T HN 0.298 nan 8.240 nan 0.000 0.537 62 M N 3.434 123.008 119.600 -0.044 0.000 2.197 62 M HA 0.433 4.913 4.480 0.000 0.000 0.301 62 M C -1.206 175.072 176.300 -0.037 0.000 0.987 62 M CA -0.846 54.426 55.300 -0.045 0.000 0.921 62 M CB 2.200 34.776 32.600 -0.040 0.000 1.569 62 M HN 0.278 nan 8.290 nan 0.000 0.431 63 V N 4.205 124.096 119.914 -0.039 0.000 2.495 63 V HA 0.532 4.652 4.120 0.000 0.000 0.298 63 V C -0.966 175.127 176.094 -0.002 0.000 1.031 63 V CA -0.808 61.487 62.300 -0.009 0.000 0.871 63 V CB 2.282 34.097 31.823 -0.013 0.000 0.988 63 V HN 0.688 nan 8.190 nan 0.000 0.432 64 L N 4.831 126.084 121.223 0.051 0.000 2.325 64 L HA 0.916 5.256 4.340 0.000 0.000 0.281 64 L C 0.020 176.953 176.870 0.105 0.000 1.004 64 L CA -0.130 54.743 54.840 0.056 0.000 0.823 64 L CB 1.170 43.268 42.059 0.065 0.000 1.236 64 L HN 0.765 nan 8.230 nan 0.000 0.415 65 A N 3.428 126.298 122.820 0.082 0.000 2.342 65 A HA 0.927 5.247 4.320 0.000 0.000 0.323 65 A C -0.200 177.435 177.584 0.084 0.000 1.125 65 A CA 0.009 52.106 52.037 0.099 0.000 0.785 65 A CB 1.296 20.345 19.000 0.082 0.000 1.221 65 A HN 0.930 nan 8.150 nan 0.000 0.463 66 G N 0.511 109.363 108.800 0.087 0.000 2.638 66 G HA2 0.603 4.563 3.960 0.000 0.000 0.302 66 G HA3 0.603 4.563 3.960 0.000 0.000 0.302 66 G C -0.406 174.545 174.900 0.084 0.000 1.365 66 G CA 0.042 45.182 45.100 0.068 0.000 0.987 66 G HN 1.142 nan 8.290 nan 0.000 0.495 67 T N -1.266 113.331 114.554 0.072 0.000 2.902 67 T HA 0.762 5.112 4.350 0.000 0.000 0.283 67 T C -0.465 174.296 174.700 0.102 0.000 1.009 67 T CA -0.807 61.345 62.100 0.087 0.000 1.051 67 T CB 2.246 71.136 68.868 0.036 0.000 0.999 67 T HN 0.409 nan 8.240 nan 0.000 0.474 68 K N 1.734 122.237 120.400 0.171 0.000 2.565 68 K HA 0.600 4.920 4.320 0.000 0.000 0.249 68 K C -1.704 175.074 176.600 0.297 0.000 0.958 68 K CA -0.642 55.760 56.287 0.191 0.000 0.806 68 K CB 1.182 33.774 32.500 0.152 0.000 1.194 68 K HN 0.481 nan 8.250 nan 0.000 0.434 69 L N 2.768 124.127 121.223 0.227 0.000 2.307 69 L HA 0.543 4.883 4.340 0.000 0.000 0.282 69 L C -0.251 176.886 176.870 0.446 0.000 1.051 69 L CA 0.152 55.141 54.840 0.248 0.000 0.804 69 L CB 1.389 43.409 42.059 -0.065 0.000 1.197 69 L HN 0.661 nan 8.230 nan 0.000 0.431 70 E N 2.523 123.061 120.200 0.564 0.000 2.408 70 E HA 0.502 4.852 4.350 0.000 0.000 0.275 70 E C -1.329 175.517 176.600 0.410 0.000 0.935 70 E CA -0.748 55.952 56.400 0.499 0.000 0.775 70 E CB 2.685 32.680 29.700 0.491 0.000 1.277 70 E HN 0.333 nan 8.360 nan 0.000 0.455 71 I N 2.380 123.052 120.570 0.169 0.000 2.330 71 I HA 0.254 4.424 4.170 0.000 0.000 0.289 71 I C -0.867 175.257 176.117 0.011 0.000 1.001 71 I CA -0.327 60.938 61.300 -0.059 0.000 1.193 71 I CB 0.867 38.708 38.000 -0.266 0.000 1.345 71 I HN 0.298 nan 8.210 nan 0.000 0.461 72 D N 4.719 125.130 120.400 0.018 0.000 2.423 72 D HA 0.432 5.072 4.640 0.000 0.000 0.235 72 D C 0.151 176.459 176.300 0.014 0.000 1.011 72 D CA -0.544 53.483 54.000 0.046 0.000 0.963 72 D CB 1.152 42.010 40.800 0.096 0.000 1.349 72 D HN 0.376 nan 8.370 nan 0.000 0.508 73 K N 1.306 121.721 120.400 0.025 0.000 2.368 73 K HA 0.388 4.708 4.320 0.000 0.000 0.282 73 K C -2.301 174.341 176.600 0.069 0.000 1.035 73 K CA -1.236 55.066 56.287 0.024 0.000 0.973 73 K CB -0.799 31.711 32.500 0.016 0.000 0.957 73 K HN 0.334 nan 8.250 nan 0.000 0.474 74 P HA 0.066 nan 4.420 nan 0.000 0.269 74 P C -0.553 176.877 177.300 0.216 0.000 1.215 74 P CA -0.401 62.773 63.100 0.125 0.000 0.780 74 P CB 0.153 31.881 31.700 0.047 0.000 0.898 75 Y N -0.180 120.108 120.300 -0.019 0.000 2.812 75 Y HA -0.011 4.539 4.550 -0.000 0.000 0.348 75 Y C 2.436 178.329 175.900 -0.011 0.000 1.274 75 Y CA 0.638 58.730 58.100 -0.014 0.000 1.489 75 Y CB -1.118 37.332 38.460 -0.016 0.000 1.348 75 Y HN 0.574 nan 8.280 nan 0.000 0.646 76 E N 0.861 121.143 120.200 0.137 0.000 2.150 76 E HA -0.126 4.224 4.350 0.000 0.000 0.193 76 E C 1.782 178.433 176.600 0.085 0.000 0.985 76 E CA 1.524 57.970 56.400 0.077 0.000 0.814 76 E CB -1.260 28.461 29.700 0.035 0.000 0.752 76 E HN 0.826 nan 8.360 nan 0.000 0.466 77 D N 0.507 120.983 120.400 0.127 0.000 2.103 77 D HA -0.046 4.594 4.640 0.000 0.000 0.199 77 D C 1.865 178.200 176.300 0.058 0.000 0.978 77 D CA 1.697 55.753 54.000 0.094 0.000 0.829 77 D CB -0.508 40.364 40.800 0.120 0.000 0.981 77 D HN 0.641 nan 8.370 nan 0.000 0.464 78 T N -1.776 112.813 114.554 0.058 0.000 3.254 78 T HA 0.517 4.867 4.350 0.000 0.000 0.385 78 T C -2.427 172.267 174.700 -0.010 0.000 1.528 78 T CA -1.253 60.834 62.100 -0.022 0.000 1.212 78 T CB 1.511 70.298 68.868 -0.134 0.000 1.145 78 T HN 0.012 nan 8.240 nan 0.000 0.631 79 P HA 0.121 nan 4.420 nan 0.000 0.231 79 P C 0.444 177.740 177.300 -0.007 0.000 1.168 79 P CA 0.362 63.469 63.100 0.011 0.000 0.779 79 P CB 0.226 31.933 31.700 0.012 0.000 0.844 80 N N 0.194 118.883 118.700 -0.019 0.000 2.535 80 N HA 0.175 4.915 4.740 0.000 0.000 0.294 80 N C -0.274 175.215 175.510 -0.036 0.000 1.408 80 N CA 0.097 53.133 53.050 -0.023 0.000 0.927 80 N CB 0.751 39.227 38.487 -0.018 0.000 1.276 80 N HN 0.283 nan 8.380 nan 0.000 0.505 81 Q N -0.630 119.140 119.800 -0.050 0.000 2.340 81 Q HA 0.455 4.795 4.340 0.000 0.000 0.276 81 Q C -0.157 175.798 176.000 -0.075 0.000 1.048 81 Q CA -0.808 54.952 55.803 -0.071 0.000 0.832 81 Q CB 2.535 31.204 28.738 -0.114 0.000 1.373 81 Q HN 0.267 nan 8.270 nan 0.000 0.409 82 G N 1.363 110.131 108.800 -0.054 0.000 2.580 82 G HA2 0.308 4.268 3.960 0.000 0.000 0.278 82 G HA3 0.308 4.268 3.960 0.000 0.000 0.278 82 G C -0.382 174.450 174.900 -0.113 0.000 1.212 82 G CA -0.303 44.775 45.100 -0.036 0.000 0.939 82 G HN 0.507 nan 8.290 nan 0.000 0.513 83 N N -0.790 117.842 118.700 -0.114 0.000 2.361 83 N HA 0.447 5.187 4.740 0.000 0.000 0.302 83 N C -1.393 174.001 175.510 -0.195 0.000 1.074 83 N CA -0.490 52.442 53.050 -0.196 0.000 0.850 83 N CB 2.481 40.850 38.487 -0.195 0.000 1.228 83 N HN 0.327 nan 8.380 nan 0.000 0.491 84 L N 2.247 123.353 121.223 -0.195 0.000 2.349 84 L HA 0.612 4.952 4.340 0.000 0.000 0.278 84 L C -1.311 175.453 176.870 -0.176 0.000 0.996 84 L CA -0.362 54.376 54.840 -0.169 0.000 0.825 84 L CB 0.911 42.905 42.059 -0.109 0.000 1.243 84 L HN 0.486 nan 8.230 nan 0.000 0.412 85 I N 6.170 126.610 120.570 -0.215 0.000 2.420 85 I HA 0.368 4.538 4.170 0.000 0.000 0.282 85 I C -0.623 175.514 176.117 0.033 0.000 1.019 85 I CA -0.727 60.492 61.300 -0.136 0.000 1.130 85 I CB 1.731 39.524 38.000 -0.346 0.000 1.262 85 I HN 0.277 nan 8.210 nan 0.000 0.454 86 V N 5.494 125.437 119.914 0.048 0.000 2.567 86 V HA 0.370 4.490 4.120 0.000 0.000 0.289 86 V C -0.186 175.975 176.094 0.111 0.000 1.049 86 V CA -0.467 61.881 62.300 0.080 0.000 0.969 86 V CB 1.722 33.574 31.823 0.047 0.000 0.995 86 V HN 0.760 nan 8.190 nan 0.000 0.471 87 N N 2.535 121.311 118.700 0.127 0.000 2.478 87 N HA 0.543 5.283 4.740 0.000 0.000 0.291 87 N C -1.470 174.084 175.510 0.073 0.000 1.090 87 N CA -0.325 52.794 53.050 0.116 0.000 0.911 87 N CB 1.909 40.499 38.487 0.172 0.000 1.546 87 N HN 0.376 nan 8.380 nan 0.000 0.500 88 V N 2.323 122.248 119.914 0.018 0.000 2.581 88 V HA 0.556 4.676 4.120 0.000 0.000 0.303 88 V C -0.370 175.647 176.094 -0.128 0.000 1.041 88 V CA -0.525 61.752 62.300 -0.038 0.000 0.907 88 V CB 1.776 33.589 31.823 -0.016 0.000 0.994 88 V HN 0.637 nan 8.190 nan 0.000 0.442 89 E N 3.880 123.915 120.200 -0.275 0.000 2.281 89 E HA 0.447 4.798 4.350 0.000 0.000 0.266 89 E C -1.489 174.938 176.600 -0.289 0.000 0.893 89 E CA -0.548 55.632 56.400 -0.367 0.000 0.798 89 E CB 2.159 31.427 29.700 -0.722 0.000 1.245 89 E HN 0.518 nan 8.360 nan 0.000 0.410 90 L N 3.911 125.064 121.223 -0.117 0.000 2.371 90 L HA 0.339 4.679 4.340 0.000 0.000 0.272 90 L C 0.982 177.844 176.870 -0.013 0.000 1.124 90 L CA -0.153 54.678 54.840 -0.015 0.000 0.816 90 L CB 0.638 42.740 42.059 0.073 0.000 1.129 90 L HN 0.571 nan 8.230 nan 0.000 0.448 91 L N 0.504 121.749 121.223 0.036 0.000 2.653 91 L HA 0.244 4.584 4.340 0.000 0.000 0.230 91 L C -0.986 175.915 176.870 0.052 0.000 1.055 91 L CA -0.380 54.487 54.840 0.045 0.000 0.880 91 L CB -0.867 41.239 42.059 0.079 0.000 1.195 91 L HN 0.575 nan 8.230 nan 0.000 0.492 105 E N -1.657 118.548 120.200 0.007 0.000 1.448 105 E HA -0.011 4.339 4.350 0.000 0.000 0.223 105 E C 0.349 176.956 176.600 0.013 0.000 1.059 105 E CA 0.111 56.516 56.400 0.008 0.000 1.247 105 E CB -0.673 29.030 29.700 0.005 0.000 4.496 105 E HN 0.208 nan 8.360 nan 0.000 0.768 106 N N 1.212 119.923 118.700 0.019 0.000 2.333 106 N HA 0.025 4.765 4.740 0.000 0.000 0.178 106 N C 1.666 177.195 175.510 0.032 0.000 1.018 106 N CA 1.141 54.210 53.050 0.033 0.000 0.882 106 N CB 0.103 38.623 38.487 0.055 0.000 0.984 106 N HN 0.236 nan 8.380 nan 0.000 0.434 107 A N 1.979 124.812 122.820 0.023 0.000 1.858 107 A HA -0.069 4.251 4.320 0.000 0.000 0.216 107 A C 2.305 179.894 177.584 0.009 0.000 1.190 107 A CA 0.903 52.945 52.037 0.009 0.000 0.617 107 A CB -0.768 18.226 19.000 -0.010 0.000 0.827 107 A HN 0.132 nan 8.150 nan 0.000 0.443 108 I N -0.483 120.094 120.570 0.011 0.000 2.151 108 I HA -0.300 3.870 4.170 0.000 0.000 0.243 108 I C 2.671 178.796 176.117 0.014 0.000 1.080 108 I CA 1.933 63.242 61.300 0.015 0.000 1.339 108 I CB -0.367 37.643 38.000 0.015 0.000 1.039 108 I HN 0.528 nan 8.210 nan 0.000 0.409 109 E N 1.216 121.423 120.200 0.012 0.000 2.085 109 E HA -0.237 4.113 4.350 0.000 0.000 0.194 109 E C 2.384 178.988 176.600 0.007 0.000 0.994 109 E CA 1.325 57.730 56.400 0.008 0.000 0.801 109 E CB -0.058 29.646 29.700 0.008 0.000 0.743 109 E HN 0.458 nan 8.360 nan 0.000 0.453 110 L N 0.443 121.672 121.223 0.011 0.000 2.012 110 L HA -0.218 4.122 4.340 0.000 0.000 0.210 110 L C 2.707 179.583 176.870 0.010 0.000 1.073 110 L CA 1.407 56.252 54.840 0.008 0.000 0.748 110 L CB -0.459 41.604 42.059 0.007 0.000 0.891 110 L HN 0.178 nan 8.230 nan 0.000 0.431 111 A N 0.003 122.832 122.820 0.014 0.000 1.883 111 A HA -0.246 4.074 4.320 0.000 0.000 0.217 111 A C 2.349 179.945 177.584 0.019 0.000 1.186 111 A CA 1.858 53.909 52.037 0.022 0.000 0.624 111 A CB -0.551 18.468 19.000 0.030 0.000 0.822 111 A HN 0.356 nan 8.150 nan 0.000 0.444 112 R N -0.861 119.648 120.500 0.014 0.000 2.081 112 R HA -0.066 4.274 4.340 0.000 0.000 0.235 112 R C 2.050 178.352 176.300 0.003 0.000 1.131 112 R CA 1.389 57.495 56.100 0.009 0.000 0.960 112 R CB -0.652 29.653 30.300 0.007 0.000 0.856 112 R HN 0.384 nan 8.270 nan 0.000 0.436 113 V N 0.705 120.619 119.914 -0.001 0.000 2.343 113 V HA -0.219 3.901 4.120 0.000 0.000 0.247 113 V C 2.363 178.456 176.094 -0.002 0.000 1.051 113 V CA 1.592 63.887 62.300 -0.009 0.000 1.036 113 V CB -0.274 31.540 31.823 -0.015 0.000 0.654 113 V HN 0.125 nan 8.190 nan 0.000 0.451 114 V N 0.300 120.219 119.914 0.007 0.000 2.261 114 V HA -0.295 3.825 4.120 0.000 0.000 0.246 114 V C 2.441 178.544 176.094 0.016 0.000 1.047 114 V CA 2.384 64.694 62.300 0.016 0.000 1.015 114 V CB -0.732 31.105 31.823 0.023 0.000 0.642 114 V HN 0.695 nan 8.190 nan 0.000 0.446 115 D N 0.139 120.547 120.400 0.013 0.000 2.127 115 D HA -0.281 4.359 4.640 0.000 0.000 0.190 115 D C 2.348 178.649 176.300 0.001 0.000 1.000 115 D CA 2.069 56.072 54.000 0.006 0.000 0.839 115 D CB -0.130 40.673 40.800 0.005 0.000 0.955 115 D HN 0.303 nan 8.370 nan 0.000 0.446 116 R N -0.148 120.352 120.500 -0.000 0.000 2.103 116 R HA -0.147 4.193 4.340 0.000 0.000 0.242 116 R C 2.621 178.922 176.300 0.002 0.000 1.142 116 R CA 1.859 57.957 56.100 -0.003 0.000 0.960 116 R CB -0.255 30.040 30.300 -0.008 0.000 0.858 116 R HN 0.297 nan 8.270 nan 0.000 0.439 117 S N -0.225 115.479 115.700 0.007 0.000 2.470 117 S HA 0.007 4.477 4.470 0.000 0.000 0.225 117 S C 1.914 176.539 174.600 0.041 0.000 1.006 117 S CA 0.415 58.626 58.200 0.018 0.000 0.934 117 S CB -0.041 63.166 63.200 0.012 0.000 0.778 117 S HN 0.243 nan 8.310 nan 0.000 0.517 118 L N 0.362 121.605 121.223 0.034 0.000 2.179 118 L HA 0.206 4.546 4.340 0.000 0.000 0.208 118 L C 3.067 179.950 176.870 0.021 0.000 1.096 118 L CA 0.866 55.728 54.840 0.038 0.000 0.779 118 L CB -0.256 41.816 42.059 0.022 0.000 0.922 118 L HN 0.320 nan 8.230 nan 0.000 0.443 119 R N 0.015 120.519 120.500 0.007 0.000 2.064 119 R HA -0.093 4.247 4.340 0.000 0.000 0.221 119 R C 1.734 178.036 176.300 0.005 0.000 1.136 119 R CA 1.218 57.312 56.100 -0.009 0.000 0.980 119 R CB 0.095 30.381 30.300 -0.023 0.000 0.876 119 R HN 0.212 nan 8.270 nan 0.000 0.437 120 D N 0.226 120.634 120.400 0.014 0.000 2.178 120 D HA -0.120 4.520 4.640 0.000 0.000 0.202 120 D C 1.829 178.159 176.300 0.050 0.000 0.974 120 D CA 1.614 55.626 54.000 0.021 0.000 0.841 120 D CB -0.104 40.704 40.800 0.012 0.000 0.953 120 D HN 0.299 nan 8.370 nan 0.000 0.478 121 S N 0.023 115.772 115.700 0.081 0.000 2.453 121 S HA -0.077 4.393 4.470 0.000 0.000 0.231 121 S C 1.108 175.829 174.600 0.201 0.000 1.005 121 S CA 0.301 58.600 58.200 0.165 0.000 0.949 121 S CB -0.091 63.241 63.200 0.220 0.000 0.774 121 S HN 0.142 nan 8.310 nan 0.000 0.510 122 K N -0.001 120.448 120.400 0.082 0.000 3.069 122 K HA -0.241 4.079 4.320 0.000 0.000 0.267 122 K C 1.123 177.658 176.600 -0.108 0.000 1.082 122 K CA 0.397 56.681 56.287 -0.005 0.000 0.782 122 K CB -1.810 30.685 32.500 -0.009 0.000 1.230 122 K HN 0.615 nan 8.250 nan 0.000 0.488 123 A N 0.189 122.989 122.820 -0.033 0.000 1.940 123 A HA -0.111 4.209 4.320 0.000 0.000 0.219 123 A C 0.911 178.374 177.584 -0.202 0.000 1.176 123 A CA 1.185 53.131 52.037 -0.151 0.000 0.631 123 A CB 0.028 19.105 19.000 0.127 0.000 0.814 123 A HN 0.316 nan 8.150 nan 0.000 0.446 124 L N 0.280 121.426 121.223 -0.129 0.000 2.282 124 L HA 0.452 4.793 4.340 0.000 0.000 0.288 124 L C -0.944 175.850 176.870 -0.128 0.000 1.033 124 L CA -0.689 54.063 54.840 -0.146 0.000 0.807 124 L CB 1.394 43.382 42.059 -0.118 0.000 1.209 124 L HN 0.127 nan 8.230 nan 0.000 0.423 125 D N 4.623 124.942 120.400 -0.136 0.000 2.380 125 D HA 0.152 4.792 4.640 0.000 0.000 0.230 125 D C 0.994 177.245 176.300 -0.081 0.000 1.154 125 D CA 0.014 53.951 54.000 -0.104 0.000 0.859 125 D CB 0.812 41.549 40.800 -0.104 0.000 1.045 125 D HN 0.654 nan 8.370 nan 0.000 0.495 126 L N 2.601 123.780 121.223 -0.073 0.000 2.291 126 L HA -0.098 4.242 4.340 0.000 0.000 0.214 126 L C 2.420 179.263 176.870 -0.045 0.000 1.120 126 L CA 1.166 55.968 54.840 -0.065 0.000 0.799 126 L CB -0.411 41.598 42.059 -0.084 0.000 0.925 126 L HN 0.457 nan 8.230 nan 0.000 0.446 127 T N -3.471 111.056 114.554 -0.044 0.000 3.072 127 T HA -0.100 4.250 4.350 0.000 0.000 0.266 127 T C 1.455 176.145 174.700 -0.016 0.000 1.127 127 T CA 0.607 62.688 62.100 -0.031 0.000 1.107 127 T CB -0.111 68.738 68.868 -0.032 0.000 0.910 127 T HN 0.266 nan 8.240 nan 0.000 0.513 128 K N 0.462 120.852 120.400 -0.016 0.000 2.397 128 K HA 0.367 4.687 4.320 0.000 0.000 0.202 128 K C 0.502 177.127 176.600 0.041 0.000 1.022 128 K CA -0.093 56.194 56.287 -0.000 0.000 1.141 128 K CB 0.247 32.732 32.500 -0.025 0.000 0.857 128 K HN 0.377 nan 8.250 nan 0.000 0.514 129 L N 1.372 122.632 121.223 0.062 0.000 2.928 129 L HA 0.187 4.527 4.340 0.000 0.000 0.246 129 L C -0.342 176.625 176.870 0.162 0.000 1.239 129 L CA -0.327 54.620 54.840 0.179 0.000 1.035 129 L CB 0.722 42.869 42.059 0.147 0.000 1.360 129 L HN -0.155 nan 8.230 nan 0.000 0.529 130 V N 0.296 120.256 119.914 0.076 0.000 2.439 130 V HA 0.259 4.379 4.120 0.000 0.000 0.282 130 V C 0.987 177.076 176.094 -0.008 0.000 1.039 130 V CA -0.151 62.156 62.300 0.012 0.000 0.913 130 V CB 2.235 34.056 31.823 -0.003 0.000 0.983 130 V HN 0.201 nan 8.190 nan 0.000 0.460 131 I N 1.877 122.395 120.570 -0.087 0.000 3.098 131 I HA 0.244 4.414 4.170 0.000 0.000 0.241 131 I C 0.857 176.931 176.117 -0.071 0.000 1.081 131 I CA 0.414 61.648 61.300 -0.109 0.000 1.487 131 I CB 0.308 38.160 38.000 -0.247 0.000 1.366 131 I HN 0.553 nan 8.210 nan 0.000 0.463 132 E N 1.634 121.786 120.200 -0.080 0.000 2.171 132 E HA 0.312 4.662 4.350 0.000 0.000 0.271 132 E C -2.405 174.169 176.600 -0.042 0.000 0.916 132 E CA -2.226 54.143 56.400 -0.051 0.000 0.774 132 E CB 1.804 31.475 29.700 -0.049 0.000 1.128 132 E HN -0.063 nan 8.360 nan 0.000 0.403 133 P HA 0.015 nan 4.420 nan 0.000 0.267 133 P C 0.636 177.926 177.300 -0.017 0.000 1.205 133 P CA 0.730 63.818 63.100 -0.020 0.000 0.765 133 P CB 0.686 32.377 31.700 -0.014 0.000 0.828 134 G N 1.592 110.385 108.800 -0.012 0.000 2.328 134 G HA2 -0.417 3.543 3.960 0.000 0.000 0.256 134 G HA3 -0.417 3.543 3.960 0.000 0.000 0.256 134 G C 1.225 176.121 174.900 -0.008 0.000 1.014 134 G CA 1.014 46.111 45.100 -0.005 0.000 0.620 134 G HN 0.786 nan 8.290 nan 0.000 0.530 135 K N -0.468 119.920 120.400 -0.020 0.000 2.161 135 K HA 0.719 5.039 4.320 0.000 0.000 0.205 135 K C 1.387 177.965 176.600 -0.038 0.000 1.035 135 K CA 2.153 58.424 56.287 -0.026 0.000 0.970 135 K CB -0.212 32.269 32.500 -0.032 0.000 0.866 135 K HN 2.101 nan 8.250 nan 0.000 0.461 136 S N -0.527 115.136 115.700 -0.061 0.000 2.572 136 S HA 0.600 5.070 4.470 0.000 0.000 0.274 136 S C -0.575 173.946 174.600 -0.131 0.000 1.150 136 S CA -0.115 58.027 58.200 -0.096 0.000 0.944 136 S CB 0.907 64.028 63.200 -0.132 0.000 1.071 136 S HN 1.146 nan 8.310 nan 0.000 0.479 137 V N -0.844 118.995 119.914 -0.125 0.000 3.102 137 V HA 0.786 4.906 4.120 0.000 0.000 0.312 137 V C -1.070 174.955 176.094 -0.115 0.000 1.135 137 V CA -1.514 60.716 62.300 -0.116 0.000 1.022 137 V CB 0.837 32.644 31.823 -0.026 0.000 1.056 137 V HN 0.996 nan 8.190 nan 0.000 0.436 138 W N 0.475 121.768 121.300 -0.013 0.000 2.238 138 W HA 0.588 5.248 4.660 -0.000 0.000 0.321 138 W C 0.306 176.794 176.519 -0.052 0.000 1.293 138 W CA 0.043 57.380 57.345 -0.013 0.000 1.204 138 W CB 1.338 30.785 29.460 -0.022 0.000 1.167 138 W HN 0.623 nan 8.180 nan 0.000 0.553 139 T N 3.161 117.864 114.554 0.248 0.000 2.770 139 T HA 0.312 4.662 4.350 0.000 0.000 0.283 139 T C -0.540 174.120 174.700 -0.067 0.000 0.988 139 T CA -0.646 61.441 62.100 -0.022 0.000 0.957 139 T CB 0.855 69.638 68.868 -0.141 0.000 0.930 139 T HN 0.042 nan 8.240 nan 0.000 0.443 140 V N 4.467 124.288 119.914 -0.155 0.000 2.348 140 V HA 0.260 4.380 4.120 0.000 0.000 0.270 140 V C -0.635 175.363 176.094 -0.160 0.000 1.037 140 V CA -0.900 61.341 62.300 -0.097 0.000 0.872 140 V CB 0.152 31.924 31.823 -0.085 0.000 1.002 140 V HN 0.846 nan 8.190 nan 0.000 0.464 141 W N 5.942 127.275 121.300 0.054 0.000 2.342 141 W HA 0.538 5.198 4.660 -0.000 0.000 0.310 141 W C -0.217 176.330 176.519 0.046 0.000 1.128 141 W CA -0.509 56.870 57.345 0.057 0.000 1.322 141 W CB 0.924 30.424 29.460 0.068 0.000 1.251 141 W HN 0.365 nan 8.180 nan 0.000 0.439 142 L N 5.515 126.879 121.223 0.235 0.000 2.272 142 L HA 0.463 4.803 4.340 0.000 0.000 0.289 142 L C -0.670 176.321 176.870 0.202 0.000 1.032 142 L CA -0.190 54.752 54.840 0.169 0.000 0.810 142 L CB 0.578 42.694 42.059 0.096 0.000 1.205 142 L HN 0.291 nan 8.230 nan 0.000 0.422 143 D N 5.038 125.557 120.400 0.199 0.000 2.492 143 D HA 0.367 5.007 4.640 0.000 0.000 0.248 143 D C -1.061 175.402 176.300 0.271 0.000 1.101 143 D CA -0.178 53.971 54.000 0.248 0.000 0.840 143 D CB 2.575 43.540 40.800 0.274 0.000 1.209 143 D HN 0.250 nan 8.370 nan 0.000 0.524 144 V N 3.156 123.224 119.914 0.256 0.000 2.384 144 V HA 0.264 4.384 4.120 0.000 0.000 0.287 144 V C -1.018 175.211 176.094 0.224 0.000 1.020 144 V CA -0.644 61.781 62.300 0.208 0.000 0.850 144 V CB 1.041 32.922 31.823 0.096 0.000 0.987 144 V HN 0.409 nan 8.190 nan 0.000 0.436 145 Y N 3.292 123.610 120.300 0.030 0.000 2.345 145 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 145 Y C 0.115 176.024 175.900 0.015 0.000 0.959 145 Y CA -0.849 57.268 58.100 0.029 0.000 1.204 145 Y CB 2.021 40.503 38.460 0.037 0.000 1.135 145 Y HN 0.399 nan 8.280 nan 0.000 0.477 146 V N 6.441 126.381 119.914 0.043 0.000 2.405 146 V HA 0.073 4.193 4.120 0.000 0.000 0.264 146 V C 0.844 176.977 176.094 0.064 0.000 1.048 146 V CA 0.212 62.526 62.300 0.022 0.000 0.966 146 V CB 0.424 32.229 31.823 -0.030 0.000 1.015 146 V HN 0.824 nan 8.190 nan 0.000 0.477 147 L N 2.163 123.425 121.223 0.066 0.000 2.357 147 L HA 0.391 4.731 4.340 0.000 0.000 0.211 147 L C 0.416 177.326 176.870 0.067 0.000 1.075 147 L CA 0.574 55.461 54.840 0.078 0.000 0.830 147 L CB 0.250 42.349 42.059 0.067 0.000 0.996 147 L HN 0.517 nan 8.230 nan 0.000 0.467 148 D N -0.784 119.644 120.400 0.047 0.000 2.542 148 D HA 0.167 4.807 4.640 0.000 0.000 0.252 148 D C -1.410 174.929 176.300 0.066 0.000 1.222 148 D CA -0.497 53.538 54.000 0.059 0.000 0.895 148 D CB 1.137 41.954 40.800 0.029 0.000 1.207 148 D HN -0.061 nan 8.370 nan 0.000 0.558 149 Y N 2.239 122.545 120.300 0.010 0.000 2.627 149 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 149 Y C 1.340 177.244 175.900 0.008 0.000 1.099 149 Y CA -0.147 57.958 58.100 0.008 0.000 1.408 149 Y CB 0.749 39.212 38.460 0.005 0.000 1.247 149 Y HN 0.550 nan 8.280 nan 0.000 0.506 150 G N 2.732 111.574 108.800 0.069 0.000 3.393 150 G HA2 0.419 4.379 3.960 0.000 0.000 0.255 150 G HA3 0.419 4.379 3.960 0.000 0.000 0.255 150 G C 0.377 175.319 174.900 0.069 0.000 1.097 150 G CA 0.140 45.288 45.100 0.080 0.000 0.780 150 G HN 1.041 nan 8.290 nan 0.000 0.540 151 G N 0.345 109.186 108.800 0.069 0.000 2.721 151 G HA2 0.142 4.102 3.960 0.000 0.000 0.686 151 G HA3 0.142 4.102 3.960 0.000 0.000 0.686 151 G C 0.033 174.908 174.900 -0.043 0.000 1.236 151 G CA 0.075 45.218 45.100 0.072 0.000 0.786 151 G HN 1.290 nan 8.290 nan 0.000 0.616 152 N N -0.901 117.782 118.700 -0.029 0.000 2.738 152 N HA -0.184 4.556 4.740 0.000 0.000 0.249 152 N C 1.416 176.871 175.510 -0.091 0.000 1.047 152 N CA 1.763 54.787 53.050 -0.044 0.000 0.707 152 N CB -1.022 37.442 38.487 -0.038 0.000 0.937 152 N HN 1.421 nan 8.380 nan 0.000 0.545 153 V N -0.110 119.683 119.914 -0.202 0.000 2.490 153 V HA -0.226 3.894 4.120 0.000 0.000 0.250 153 V C 2.331 178.356 176.094 -0.114 0.000 1.061 153 V CA 1.804 63.946 62.300 -0.262 0.000 1.064 153 V CB -0.461 31.058 31.823 -0.506 0.000 0.670 153 V HN 0.567 nan 8.190 nan 0.000 0.461 154 L N 0.577 121.764 121.223 -0.061 0.000 2.012 154 L HA -0.211 4.129 4.340 0.000 0.000 0.210 154 L C 2.057 178.936 176.870 0.015 0.000 1.073 154 L CA 2.245 57.076 54.840 -0.015 0.000 0.748 154 L CB -0.899 41.160 42.059 -0.001 0.000 0.891 154 L HN 0.317 nan 8.230 nan 0.000 0.431 155 D N -0.234 120.193 120.400 0.044 0.000 2.144 155 D HA -0.114 4.526 4.640 0.000 0.000 0.200 155 D C 2.198 178.540 176.300 0.070 0.000 0.978 155 D CA 1.452 55.514 54.000 0.103 0.000 0.833 155 D CB -0.263 40.670 40.800 0.221 0.000 0.961 155 D HN 0.514 nan 8.370 nan 0.000 0.470 156 A N 0.079 122.919 122.820 0.035 0.000 1.969 156 A HA -0.145 4.175 4.320 0.000 0.000 0.218 156 A C 2.448 180.029 177.584 -0.005 0.000 1.169 156 A CA 0.978 53.018 52.037 0.004 0.000 0.635 156 A CB -0.824 18.159 19.000 -0.028 0.000 0.810 156 A HN 0.328 nan 8.150 nan 0.000 0.445 157 C N -1.263 118.032 119.300 -0.007 0.000 2.453 157 C HA -0.068 4.392 4.460 0.000 0.000 0.277 157 C C 3.045 178.047 174.990 0.020 0.000 1.262 157 C CA 1.557 60.577 59.018 0.003 0.000 1.718 157 C CB -1.382 26.356 27.740 -0.003 0.000 2.031 157 C HN 0.635 nan 8.230 nan 0.000 0.480 158 T N 1.663 116.233 114.554 0.026 0.000 2.720 158 T HA -0.159 4.191 4.350 0.000 0.000 0.268 158 T C 1.673 176.395 174.700 0.036 0.000 1.037 158 T CA 1.424 63.546 62.100 0.037 0.000 1.144 158 T CB -0.340 68.555 68.868 0.045 0.000 0.864 158 T HN 0.458 nan 8.240 nan 0.000 0.444 159 L N 0.670 121.905 121.223 0.020 0.000 1.994 159 L HA -0.096 4.244 4.340 0.000 0.000 0.208 159 L C 3.088 179.962 176.870 0.006 0.000 1.071 159 L CA 1.365 56.206 54.840 0.001 0.000 0.745 159 L CB -0.765 41.276 42.059 -0.030 0.000 0.892 159 L HN 0.229 nan 8.230 nan 0.000 0.431 160 A N -0.482 122.340 122.820 0.004 0.000 1.917 160 A HA -0.235 4.085 4.320 0.000 0.000 0.219 160 A C 2.499 180.108 177.584 0.041 0.000 1.182 160 A CA 2.315 54.360 52.037 0.014 0.000 0.633 160 A CB -0.751 18.258 19.000 0.014 0.000 0.819 160 A HN 0.409 nan 8.150 nan 0.000 0.448 161 S N -0.512 115.217 115.700 0.048 0.000 2.354 161 S HA -0.159 4.311 4.470 0.000 0.000 0.219 161 S C 1.937 176.582 174.600 0.074 0.000 1.035 161 S CA 1.512 59.747 58.200 0.059 0.000 1.037 161 S CB -0.764 62.468 63.200 0.053 0.000 0.956 161 S HN 0.341 nan 8.310 nan 0.000 0.428 162 V N 2.244 122.212 119.914 0.090 0.000 2.278 162 V HA -0.301 3.819 4.120 0.000 0.000 0.251 162 V C 2.661 178.879 176.094 0.208 0.000 1.062 162 V CA 1.974 64.367 62.300 0.155 0.000 1.038 162 V CB -1.290 30.622 31.823 0.150 0.000 0.646 162 V HN 0.572 nan 8.190 nan 0.000 0.447 163 A N -0.327 122.567 122.820 0.123 0.000 1.908 163 A HA -0.141 4.179 4.320 0.000 0.000 0.218 163 A C 2.408 180.062 177.584 0.117 0.000 1.181 163 A CA 2.226 54.329 52.037 0.110 0.000 0.627 163 A CB -0.805 18.218 19.000 0.038 0.000 0.818 163 A HN 0.625 nan 8.150 nan 0.000 0.445 164 A N -0.458 122.412 122.820 0.084 0.000 1.933 164 A HA -0.001 4.319 4.320 0.000 0.000 0.218 164 A C 2.159 179.770 177.584 0.045 0.000 1.175 164 A CA 1.439 53.514 52.037 0.064 0.000 0.628 164 A CB -0.524 18.512 19.000 0.060 0.000 0.814 164 A HN 0.476 nan 8.150 nan 0.000 0.444 165 L N -2.512 118.736 121.223 0.042 0.000 2.056 165 L HA -0.155 4.185 4.340 0.000 0.000 0.207 165 L C 2.442 179.258 176.870 -0.090 0.000 1.078 165 L CA 1.226 56.042 54.840 -0.041 0.000 0.749 165 L CB -0.524 41.495 42.059 -0.066 0.000 0.901 165 L HN 0.452 nan 8.230 nan 0.000 0.433 166 Y N -0.462 119.822 120.300 -0.026 0.000 2.421 166 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 166 Y C 2.453 178.334 175.900 -0.033 0.000 1.136 166 Y CA 1.269 59.352 58.100 -0.028 0.000 1.255 166 Y CB -0.177 38.277 38.460 -0.009 0.000 0.991 166 Y HN 0.269 nan 8.280 nan 0.000 0.552 167 N N -0.493 118.266 118.700 0.098 0.000 2.422 167 N HA -0.050 4.690 4.740 0.000 0.000 0.181 167 N C -0.184 175.313 175.510 -0.022 0.000 1.080 167 N CA 0.193 53.270 53.050 0.045 0.000 0.893 167 N CB 0.210 38.730 38.487 0.054 0.000 0.973 167 N HN 0.083 nan 8.380 nan 0.000 0.456 168 T N 1.630 116.146 114.554 -0.064 0.000 2.902 168 T HA 0.075 4.425 4.350 0.000 0.000 0.301 168 T C -0.062 174.519 174.700 -0.197 0.000 1.012 168 T CA 0.432 62.456 62.100 -0.126 0.000 1.151 168 T CB 1.038 69.814 68.868 -0.153 0.000 0.946 168 T HN 0.013 nan 8.240 nan 0.000 0.542 169 K N 2.510 122.749 120.400 -0.269 0.000 2.235 169 K HA 0.526 4.846 4.320 0.000 0.000 0.266 169 K C -0.718 175.456 176.600 -0.711 0.000 0.980 169 K CA -0.504 55.531 56.287 -0.420 0.000 0.849 169 K CB 1.347 33.605 32.500 -0.404 0.000 1.098 169 K HN 0.337 nan 8.250 nan 0.000 0.445 170 V N 4.145 123.684 119.914 -0.624 0.000 2.539 170 V HA 0.390 4.510 4.120 0.000 0.000 0.292 170 V C -0.408 175.355 176.094 -0.553 0.000 1.045 170 V CA -0.786 61.112 62.300 -0.671 0.000 0.945 170 V CB 0.506 32.021 31.823 -0.514 0.000 0.993 170 V HN 0.580 nan 8.190 nan 0.000 0.464 171 Y N 0.972 121.231 120.300 -0.068 0.000 2.568 171 Y HA 0.634 5.184 4.550 0.000 0.000 0.327 171 Y C 0.804 176.817 175.900 0.188 0.000 1.163 171 Y CA -0.890 57.258 58.100 0.080 0.000 1.219 171 Y CB 0.891 39.414 38.460 0.106 0.000 1.308 171 Y HN 0.622 nan 8.280 nan 0.000 0.503 172 K N 0.561 121.161 120.400 0.332 0.000 2.401 172 K HA 0.507 4.827 4.320 0.000 0.000 0.278 172 K C -0.870 175.865 176.600 0.225 0.000 1.018 172 K CA -0.398 56.024 56.287 0.225 0.000 0.981 172 K CB -0.189 32.400 32.500 0.149 0.000 0.933 172 K HN 0.493 nan 8.250 nan 0.000 0.477 173 V N 1.793 121.808 119.914 0.169 0.000 2.398 173 V HA 0.600 4.720 4.120 0.000 0.000 0.286 173 V C 0.720 176.836 176.094 0.038 0.000 1.026 173 V CA -0.737 61.617 62.300 0.090 0.000 0.868 173 V CB 0.846 32.683 31.823 0.024 0.000 0.982 173 V HN 1.050 nan 8.190 nan 0.000 0.443 174 E N 2.667 122.877 120.200 0.017 0.000 2.354 174 E HA 0.626 4.976 4.350 0.000 0.000 0.269 174 E C 0.041 176.629 176.600 -0.021 0.000 1.036 174 E CA 0.362 56.763 56.400 0.001 0.000 0.876 174 E CB 0.954 30.656 29.700 0.002 0.000 1.009 174 E HN 1.148 nan 8.360 nan 0.000 0.416 181 S N -0.597 115.085 115.700 -0.030 0.000 2.611 181 S HA 0.860 5.330 4.470 0.000 0.000 0.268 181 S C -0.970 173.633 174.600 0.004 0.000 1.156 181 S CA -0.003 58.191 58.200 -0.011 0.000 0.817 181 S CB 1.118 64.316 63.200 -0.002 0.000 1.122 181 S HN 1.596 nan 8.310 nan 0.000 0.466 182 V N 2.313 122.249 119.914 0.037 0.000 2.459 182 V HA 0.554 4.674 4.120 0.000 0.000 0.295 182 V C 0.008 176.134 176.094 0.054 0.000 1.029 182 V CA -0.942 61.416 62.300 0.096 0.000 0.874 182 V CB 1.492 33.422 31.823 0.179 0.000 0.985 182 V HN 0.875 nan 8.190 nan 0.000 0.438 183 N N 3.692 122.433 118.700 0.069 0.000 2.589 183 N HA 0.241 4.981 4.740 0.000 0.000 0.232 183 N C 0.480 175.965 175.510 -0.042 0.000 1.015 183 N CA -0.493 52.568 53.050 0.017 0.000 0.931 183 N CB 0.700 39.210 38.487 0.040 0.000 1.150 183 N HN 0.620 nan 8.380 nan 0.000 0.512 184 K N 1.788 122.065 120.400 -0.203 0.000 2.522 184 K HA -0.007 4.313 4.320 0.000 0.000 0.194 184 K C 0.257 176.546 176.600 -0.518 0.000 1.026 184 K CA 0.264 56.176 56.287 -0.626 0.000 1.119 184 K CB 0.056 32.199 32.500 -0.596 0.000 0.856 184 K HN 0.614 nan 8.250 nan 0.000 0.513 185 N N -0.832 117.769 118.700 -0.164 0.000 2.171 185 N HA -0.009 4.731 4.740 0.000 0.000 0.212 185 N C -0.276 175.274 175.510 0.068 0.000 1.184 185 N CA -0.041 52.988 53.050 -0.036 0.000 0.888 185 N CB 0.288 38.756 38.487 -0.032 0.000 1.038 185 N HN 0.020 nan 8.380 nan 0.000 0.517 186 E N 0.468 120.738 120.200 0.118 0.000 2.145 186 E HA 0.569 4.919 4.350 0.000 0.000 0.270 186 E C -1.039 175.716 176.600 0.258 0.000 0.906 186 E CA -0.916 55.574 56.400 0.149 0.000 0.761 186 E CB 1.376 31.140 29.700 0.105 0.000 1.116 186 E HN 0.155 nan 8.360 nan 0.000 0.408 187 V N 4.152 124.176 119.914 0.182 0.000 2.364 187 V HA 0.117 4.237 4.120 0.000 0.000 0.272 187 V C 1.365 177.476 176.094 0.028 0.000 1.036 187 V CA -0.331 62.023 62.300 0.089 0.000 0.880 187 V CB 0.944 32.776 31.823 0.016 0.000 0.991 187 V HN 0.788 nan 8.190 nan 0.000 0.460 188 V N 4.370 124.289 119.914 0.008 0.000 2.302 188 V HA 0.302 4.422 4.120 0.000 0.000 0.243 188 V C 1.250 177.325 176.094 -0.032 0.000 1.036 188 V CA 2.014 64.320 62.300 0.011 0.000 1.020 188 V CB -0.125 31.730 31.823 0.052 0.000 0.657 188 V HN 1.008 nan 8.190 nan 0.000 0.453 189 G N -1.195 107.550 108.800 -0.091 0.000 2.435 189 G HA2 0.355 4.315 3.960 0.000 0.000 0.296 189 G HA3 0.355 4.315 3.960 0.000 0.000 0.296 189 G C -1.404 173.398 174.900 -0.164 0.000 1.240 189 G CA -0.688 44.352 45.100 -0.101 0.000 0.872 189 G HN 0.101 nan 8.290 nan 0.000 0.480 190 K N -0.871 119.440 120.400 -0.149 0.000 2.450 190 K HA 0.675 4.995 4.320 0.000 0.000 0.248 190 K C -0.836 175.632 176.600 -0.220 0.000 1.056 190 K CA -0.886 55.289 56.287 -0.186 0.000 0.974 190 K CB 1.045 33.461 32.500 -0.141 0.000 1.334 190 K HN 0.159 nan 8.250 nan 0.000 0.516 191 L N 2.609 123.681 121.223 -0.252 0.000 2.417 191 L HA 0.163 4.503 4.340 0.000 0.000 0.268 191 L C -1.982 174.747 176.870 -0.235 0.000 1.158 191 L CA -1.859 52.824 54.840 -0.262 0.000 0.819 191 L CB -0.165 41.725 42.059 -0.281 0.000 1.112 191 L HN 0.430 nan 8.230 nan 0.000 0.458 192 P HA 0.100 nan 4.420 nan 0.000 0.259 192 P C -0.888 176.283 177.300 -0.214 0.000 1.635 192 P CA 0.140 63.141 63.100 -0.166 0.000 1.199 192 P CB -0.179 31.451 31.700 -0.117 0.000 1.850 193 L N 3.418 124.478 121.223 -0.271 0.000 2.287 193 L HA 0.310 4.650 4.340 0.000 0.000 0.287 193 L C 1.562 178.280 176.870 -0.253 0.000 1.022 193 L CA -0.624 54.013 54.840 -0.338 0.000 0.814 193 L CB 1.208 42.871 42.059 -0.659 0.000 1.217 193 L HN 0.079 nan 8.230 nan 0.000 0.420 194 N N 2.210 120.699 118.700 -0.351 0.000 2.207 194 N HA -0.029 4.711 4.740 0.000 0.000 0.182 194 N C -0.730 174.584 175.510 -0.327 0.000 1.020 194 N CA 1.162 53.927 53.050 -0.475 0.000 0.858 194 N CB 0.281 38.246 38.487 -0.870 0.000 0.991 194 N HN 0.525 nan 8.380 nan 0.000 0.427 195 Y N -2.525 117.851 120.300 0.126 0.000 2.662 195 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 195 Y C -2.954 173.089 175.900 0.240 0.000 1.185 195 Y CA -2.728 55.480 58.100 0.179 0.000 1.074 195 Y CB -0.008 38.508 38.460 0.093 0.000 1.330 195 Y HN -0.188 nan 8.280 nan 0.000 0.458 196 P HA 0.379 nan 4.420 nan 0.000 0.272 196 P C -0.913 176.533 177.300 0.243 0.000 1.240 196 P CA -0.213 63.063 63.100 0.292 0.000 0.791 196 P CB 1.923 33.649 31.700 0.044 0.000 0.978 197 V N 0.823 120.843 119.914 0.178 0.000 2.760 197 V HA 0.345 4.465 4.120 0.000 0.000 0.309 197 V C 0.130 176.281 176.094 0.094 0.000 1.077 197 V CA -0.780 61.600 62.300 0.133 0.000 0.910 197 V CB 2.209 34.119 31.823 0.144 0.000 1.008 197 V HN 0.494 nan 8.190 nan 0.000 0.424 198 V N 1.307 121.279 119.914 0.096 0.000 2.628 198 V HA 0.819 4.939 4.120 0.000 0.000 0.306 198 V C -0.210 175.966 176.094 0.136 0.000 1.045 198 V CA -0.313 62.039 62.300 0.087 0.000 0.905 198 V CB 1.867 33.716 31.823 0.044 0.000 0.997 198 V HN 0.792 nan 8.190 nan 0.000 0.436 199 T N 5.579 120.205 114.554 0.119 0.000 2.779 199 T HA 0.735 5.085 4.350 0.000 0.000 0.280 199 T C -0.602 174.229 174.700 0.219 0.000 0.987 199 T CA 0.041 62.228 62.100 0.145 0.000 0.966 199 T CB 1.057 69.977 68.868 0.086 0.000 0.933 199 T HN 0.595 nan 8.240 nan 0.000 0.442 200 I N 2.641 123.390 120.570 0.298 0.000 2.389 200 I HA 0.321 4.491 4.170 0.000 0.000 0.288 200 I C 0.184 176.481 176.117 0.300 0.000 0.999 200 I CA -0.059 61.466 61.300 0.376 0.000 1.129 200 I CB 1.851 40.106 38.000 0.426 0.000 1.288 200 I HN 0.492 nan 8.210 nan 0.000 0.444 201 S N 4.967 120.787 115.700 0.199 0.000 2.457 201 S HA 0.615 5.085 4.470 0.000 0.000 0.289 201 S C -0.369 174.279 174.600 0.081 0.000 1.163 201 S CA -0.580 57.684 58.200 0.107 0.000 1.078 201 S CB 1.273 64.499 63.200 0.043 0.000 0.987 201 S HN 0.283 nan 8.310 nan 0.000 0.482 202 V N 3.166 123.150 119.914 0.116 0.000 2.378 202 V HA 0.648 4.768 4.120 0.000 0.000 0.288 202 V C 0.249 176.380 176.094 0.062 0.000 1.016 202 V CA -0.771 61.585 62.300 0.093 0.000 0.840 202 V CB 1.186 33.112 31.823 0.171 0.000 0.994 202 V HN 0.962 nan 8.190 nan 0.000 0.431 203 A N 4.347 127.185 122.820 0.031 0.000 2.304 203 A HA 0.773 5.093 4.320 0.000 0.000 0.301 203 A C -0.082 177.537 177.584 0.058 0.000 1.132 203 A CA -0.599 51.464 52.037 0.043 0.000 0.819 203 A CB 0.856 19.883 19.000 0.045 0.000 1.094 203 A HN 0.801 nan 8.150 nan 0.000 0.492 204 K N 2.245 122.688 120.400 0.072 0.000 2.414 204 K HA 0.490 4.810 4.320 0.000 0.000 0.251 204 K C -1.575 175.096 176.600 0.118 0.000 1.037 204 K CA -0.106 56.231 56.287 0.084 0.000 0.980 204 K CB 0.529 33.066 32.500 0.061 0.000 1.280 204 K HN 0.310 nan 8.250 nan 0.000 0.451 205 V N 4.906 124.935 119.914 0.192 0.000 2.370 205 V HA 0.222 4.342 4.120 0.000 0.000 0.279 205 V C 0.652 176.925 176.094 0.298 0.000 1.029 205 V CA -0.152 62.307 62.300 0.264 0.000 0.870 205 V CB 0.668 32.763 31.823 0.453 0.000 0.984 205 V HN 1.079 nan 8.190 nan 0.000 0.451 206 D N 4.383 124.893 120.400 0.184 0.000 4.259 206 D HA -0.307 4.333 4.640 0.000 0.000 0.150 206 D C 1.210 177.538 176.300 0.045 0.000 0.731 206 D CA 2.475 56.556 54.000 0.136 0.000 1.138 206 D CB -0.430 40.506 40.800 0.226 0.000 0.540 206 D HN 0.800 nan 8.370 nan 0.000 0.507 207 K N -0.303 120.051 120.400 -0.077 0.000 2.564 207 K HA 0.313 4.633 4.320 0.000 0.000 0.205 207 K C -0.468 175.861 176.600 -0.452 0.000 1.053 207 K CA -0.458 55.658 56.287 -0.285 0.000 1.072 207 K CB 0.227 32.501 32.500 -0.375 0.000 0.822 207 K HN 0.344 nan 8.250 nan 0.000 0.497 208 Y N 0.811 121.157 120.300 0.077 0.000 2.468 208 Y HA 0.473 5.023 4.550 0.000 0.000 0.342 208 Y C -0.280 175.609 175.900 -0.017 0.000 1.021 208 Y CA -1.321 56.795 58.100 0.026 0.000 1.079 208 Y CB 1.685 40.165 38.460 0.034 0.000 1.226 208 Y HN -0.132 nan 8.280 nan 0.000 0.460 209 L N 3.116 124.395 121.223 0.093 0.000 2.307 209 L HA 0.694 5.034 4.340 0.000 0.000 0.284 209 L C -1.002 175.831 176.870 -0.062 0.000 1.023 209 L CA -0.919 53.936 54.840 0.025 0.000 0.810 209 L CB 1.357 43.433 42.059 0.028 0.000 1.231 209 L HN 0.343 nan 8.230 nan 0.000 0.423 210 V N 4.036 123.897 119.914 -0.088 0.000 2.525 210 V HA 0.309 4.429 4.120 0.000 0.000 0.299 210 V C -0.005 176.020 176.094 -0.115 0.000 1.034 210 V CA -0.666 61.526 62.300 -0.180 0.000 0.863 210 V CB 2.359 34.011 31.823 -0.284 0.000 0.999 210 V HN 0.402 nan 8.190 nan 0.000 0.423 211 V N 4.116 123.951 119.914 -0.132 0.000 2.614 211 V HA 0.238 4.358 4.120 0.000 0.000 0.291 211 V C 0.481 176.400 176.094 -0.292 0.000 1.049 211 V CA 0.134 62.340 62.300 -0.156 0.000 1.038 211 V CB 1.033 32.788 31.823 -0.115 0.000 0.980 211 V HN 1.158 nan 8.190 nan 0.000 0.481 212 D N 4.334 124.501 120.400 -0.388 0.000 3.400 212 D HA -0.125 4.515 4.640 0.000 0.000 0.226 212 D C -2.324 173.838 176.300 -0.230 0.000 1.152 212 D CA -0.058 53.659 54.000 -0.471 0.000 1.008 212 D CB 0.061 40.219 40.800 -1.069 0.000 0.866 212 D HN 0.392 nan 8.370 nan 0.000 0.402 213 P HA 0.158 nan 4.420 nan 0.000 0.275 213 P C 0.035 177.326 177.300 -0.014 0.000 1.227 213 P CA -0.292 62.786 63.100 -0.035 0.000 0.781 213 P CB 0.838 32.544 31.700 0.011 0.000 0.906 214 D N 2.724 123.133 120.400 0.015 0.000 2.425 214 D HA -0.000 4.640 4.640 0.000 0.000 0.274 214 D C 1.307 177.641 176.300 0.057 0.000 1.242 214 D CA -0.494 53.524 54.000 0.029 0.000 1.060 214 D CB -0.094 40.724 40.800 0.030 0.000 1.112 214 D HN 0.067 nan 8.370 nan 0.000 0.561 215 L N 0.162 121.424 121.223 0.066 0.000 2.012 215 L HA -0.156 4.184 4.340 0.000 0.000 0.210 215 L C 1.695 178.602 176.870 0.063 0.000 1.073 215 L CA 2.007 56.899 54.840 0.085 0.000 0.748 215 L CB -0.991 41.118 42.059 0.083 0.000 0.891 215 L HN 0.337 nan 8.230 nan 0.000 0.431 216 D N -0.563 119.865 120.400 0.047 0.000 2.117 216 D HA -0.179 4.462 4.640 0.000 0.000 0.197 216 D C 2.165 178.491 176.300 0.043 0.000 0.987 216 D CA 1.328 55.347 54.000 0.033 0.000 0.829 216 D CB 0.026 40.837 40.800 0.019 0.000 0.961 216 D HN 0.462 nan 8.370 nan 0.000 0.460 217 E N 0.371 120.614 120.200 0.072 0.000 2.150 217 E HA -0.127 4.223 4.350 0.000 0.000 0.193 217 E C 1.911 178.566 176.600 0.092 0.000 0.985 217 E CA 0.608 57.075 56.400 0.112 0.000 0.814 217 E CB 0.040 29.840 29.700 0.165 0.000 0.752 217 E HN 0.357 nan 8.360 nan 0.000 0.466 218 E N 0.084 120.329 120.200 0.075 0.000 2.204 218 E HA -0.119 4.231 4.350 0.000 0.000 0.194 218 E C 1.921 178.554 176.600 0.055 0.000 0.989 218 E CA 1.175 57.617 56.400 0.070 0.000 0.824 218 E CB 0.127 29.879 29.700 0.087 0.000 0.756 218 E HN 0.199 nan 8.360 nan 0.000 0.477 219 S N 0.271 115.997 115.700 0.044 0.000 2.527 219 S HA -0.020 4.450 4.470 0.000 0.000 0.222 219 S C 1.835 176.448 174.600 0.022 0.000 0.985 219 S CA 0.208 58.423 58.200 0.024 0.000 0.921 219 S CB -0.344 62.863 63.200 0.011 0.000 0.772 219 S HN 0.401 nan 8.310 nan 0.000 0.529 220 I N -1.053 119.536 120.570 0.032 0.000 4.057 220 I HA 0.394 4.564 4.170 0.000 0.000 0.334 220 I C 0.743 176.892 176.117 0.053 0.000 1.308 220 I CA -0.804 60.513 61.300 0.028 0.000 1.125 220 I CB -0.088 37.915 38.000 0.006 0.000 1.034 220 I HN 0.225 nan 8.210 nan 0.000 0.401 221 M N 0.614 120.255 119.600 0.068 0.000 2.226 221 M HA 0.271 4.751 4.480 0.000 0.000 0.324 221 M C 0.002 176.336 176.300 0.057 0.000 1.112 221 M CA 0.354 55.702 55.300 0.081 0.000 1.176 221 M CB 0.728 33.377 32.600 0.080 0.000 1.430 221 M HN -0.098 nan 8.290 nan 0.000 0.462 222 D N 1.596 122.031 120.400 0.058 0.000 2.106 222 D HA 0.272 4.912 4.640 0.000 0.000 0.203 222 D C 0.300 176.619 176.300 0.032 0.000 0.977 222 D CA 1.521 55.544 54.000 0.040 0.000 0.844 222 D CB 0.149 40.972 40.800 0.038 0.000 1.002 222 D HN 0.737 nan 8.370 nan 0.000 0.461 223 A N -0.384 122.457 122.820 0.035 0.000 2.612 223 A HA 0.552 4.872 4.320 0.000 0.000 0.293 223 A C -1.277 176.324 177.584 0.028 0.000 1.075 223 A CA -0.817 51.235 52.037 0.024 0.000 0.680 223 A CB 1.656 20.664 19.000 0.014 0.000 1.279 223 A HN 0.056 nan 8.150 nan 0.000 0.411 224 K N 0.512 120.922 120.400 0.016 0.000 2.328 224 K HA 0.870 5.190 4.320 0.000 0.000 0.246 224 K C -1.336 175.251 176.600 -0.022 0.000 0.955 224 K CA -0.605 55.689 56.287 0.013 0.000 0.817 224 K CB 2.261 34.772 32.500 0.018 0.000 1.208 224 K HN 0.735 nan 8.250 nan 0.000 0.432 225 I N 1.193 121.744 120.570 -0.032 0.000 2.498 225 I HA 0.293 4.463 4.170 0.000 0.000 0.290 225 I C -1.477 174.509 176.117 -0.217 0.000 1.032 225 I CA -0.476 60.730 61.300 -0.157 0.000 1.073 225 I CB 2.281 40.181 38.000 -0.168 0.000 1.251 225 I HN 0.803 nan 8.210 nan 0.000 0.426 226 S N 6.974 122.465 115.700 -0.349 0.000 2.478 226 S HA 0.601 5.071 4.470 0.000 0.000 0.312 226 S C -0.933 173.419 174.600 -0.413 0.000 1.094 226 S CA -0.369 57.697 58.200 -0.223 0.000 1.081 226 S CB 0.881 64.022 63.200 -0.099 0.000 1.007 226 S HN 0.380 nan 8.310 nan 0.000 0.475 227 F N 1.357 121.299 119.950 -0.014 0.000 2.444 227 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 227 F C 0.764 176.437 175.800 -0.212 0.000 1.121 227 F CA -0.561 57.345 58.000 -0.156 0.000 0.997 227 F CB 1.669 40.577 39.000 -0.153 0.000 1.130 227 F HN 0.362 nan 8.300 nan 0.000 0.454 228 S N 2.793 118.399 115.700 -0.157 0.000 2.462 228 S HA 0.589 5.059 4.470 0.000 0.000 0.294 228 S C -1.275 173.144 174.600 -0.303 0.000 1.144 228 S CA -0.519 57.612 58.200 -0.116 0.000 1.088 228 S CB 0.535 63.701 63.200 -0.056 0.000 1.009 228 S HN 0.429 nan 8.310 nan 0.000 0.484 229 Y N 0.786 121.117 120.300 0.053 0.000 2.462 229 Y HA 0.411 4.961 4.550 0.000 0.000 0.346 229 Y C 0.941 176.816 175.900 -0.042 0.000 0.976 229 Y CA -0.965 57.138 58.100 0.005 0.000 1.044 229 Y CB 1.660 40.117 38.460 -0.005 0.000 1.230 229 Y HN 0.630 nan 8.280 nan 0.000 0.455 230 T N -0.988 113.599 114.554 0.054 0.000 2.899 230 T HA 0.252 4.602 4.350 0.000 0.000 0.284 230 T C -2.191 172.425 174.700 -0.140 0.000 1.004 230 T CA -2.163 59.837 62.100 -0.167 0.000 1.043 230 T CB 1.555 70.160 68.868 -0.438 0.000 1.013 230 T HN 0.309 nan 8.240 nan 0.000 0.518 231 P HA -0.032 nan 4.420 nan 0.000 0.219 231 P C 0.696 177.928 177.300 -0.113 0.000 1.146 231 P CA 0.852 63.878 63.100 -0.123 0.000 0.808 231 P CB 0.003 31.648 31.700 -0.092 0.000 0.779 232 D N -1.199 119.112 120.400 -0.148 0.000 2.352 232 D HA 0.061 4.701 4.640 0.000 0.000 0.236 232 D C 0.155 176.422 176.300 -0.056 0.000 1.148 232 D CA -0.093 53.852 54.000 -0.092 0.000 0.844 232 D CB -0.656 40.093 40.800 -0.085 0.000 0.933 232 D HN -0.227 nan 8.370 nan 0.000 0.507 233 L N -0.341 120.861 121.223 -0.035 0.000 3.678 233 L HA -0.279 4.061 4.340 0.000 0.000 0.425 233 L C 0.312 177.260 176.870 0.129 0.000 1.240 233 L CA 0.815 55.676 54.840 0.036 0.000 0.876 233 L CB -1.769 40.243 42.059 -0.079 0.000 1.766 233 L HN 0.111 nan 8.230 nan 0.000 0.917 234 K N 0.257 120.718 120.400 0.101 0.000 2.201 234 K HA 0.546 4.866 4.320 0.000 0.000 0.278 234 K C 0.433 177.083 176.600 0.083 0.000 1.027 234 K CA -0.743 55.589 56.287 0.076 0.000 0.909 234 K CB 0.686 33.190 32.500 0.007 0.000 1.062 234 K HN 0.227 nan 8.250 nan 0.000 0.465 235 I N 4.280 124.865 120.570 0.026 0.000 2.556 235 I HA -0.060 4.110 4.170 0.000 0.000 0.284 235 I C 0.726 176.792 176.117 -0.084 0.000 1.114 235 I CA -0.032 61.181 61.300 -0.146 0.000 1.418 235 I CB 1.044 38.993 38.000 -0.084 0.000 1.394 235 I HN 0.467 nan 8.210 nan 0.000 0.552 236 V N 4.915 124.759 119.914 -0.117 0.000 3.451 236 V HA 0.416 4.536 4.120 0.000 0.000 0.288 236 V C 0.465 176.530 176.094 -0.049 0.000 1.502 236 V CA 0.363 62.633 62.300 -0.050 0.000 1.026 236 V CB 0.884 32.696 31.823 -0.018 0.000 0.840 236 V HN 0.950 nan 8.190 nan 0.000 0.437 237 G N 0.462 109.213 108.800 -0.083 0.000 2.658 237 G HA2 0.558 4.518 3.960 0.000 0.000 0.301 237 G HA3 0.558 4.518 3.960 0.000 0.000 0.301 237 G C -1.586 173.239 174.900 -0.125 0.000 1.481 237 G CA -0.427 44.626 45.100 -0.079 0.000 0.931 237 G HN 0.030 nan 8.290 nan 0.000 0.573 238 I N 0.651 121.134 120.570 -0.144 0.000 2.582 238 I HA 0.543 4.713 4.170 0.000 0.000 0.292 238 I C -0.614 175.370 176.117 -0.222 0.000 1.066 238 I CA -0.905 60.230 61.300 -0.273 0.000 1.053 238 I CB 2.644 40.473 38.000 -0.285 0.000 1.241 238 I HN 0.428 nan 8.210 nan 0.000 0.421 239 Q N 5.814 125.455 119.800 -0.265 0.000 2.414 239 Q HA 0.284 4.624 4.340 0.000 0.000 0.256 239 Q C -0.987 174.906 176.000 -0.178 0.000 0.974 239 Q CA -0.592 55.108 55.803 -0.171 0.000 0.723 239 Q CB 1.478 30.149 28.738 -0.112 0.000 1.281 239 Q HN 0.467 nan 8.270 nan 0.000 0.470 240 K N 1.837 122.149 120.400 -0.146 0.000 2.326 240 K HA 0.478 4.798 4.320 0.000 0.000 0.275 240 K C -1.002 175.559 176.600 -0.064 0.000 1.018 240 K CA 0.130 56.354 56.287 -0.105 0.000 0.962 240 K CB 0.775 33.231 32.500 -0.075 0.000 0.953 240 K HN 0.600 nan 8.250 nan 0.000 0.475 241 S N 1.848 117.522 115.700 -0.043 0.000 2.543 241 S HA 0.687 5.157 4.470 0.000 0.000 0.271 241 S C -1.108 173.489 174.600 -0.005 0.000 1.148 241 S CA 0.287 58.474 58.200 -0.021 0.000 0.914 241 S CB 1.368 64.557 63.200 -0.019 0.000 1.096 241 S HN 1.112 nan 8.310 nan 0.000 0.471 242 G N 3.041 111.843 108.800 0.002 0.000 2.459 242 G HA2 0.034 3.994 3.960 0.000 0.000 0.685 242 G HA3 0.034 3.994 3.960 0.000 0.000 0.685 242 G C -0.758 174.146 174.900 0.006 0.000 1.303 242 G CA -0.541 44.565 45.100 0.010 0.000 0.907 242 G HN 0.747 nan 8.290 nan 0.000 0.632 243 K N 0.071 120.476 120.400 0.009 0.000 2.546 243 K HA 0.428 4.748 4.320 0.000 0.000 0.198 243 K C 1.309 177.913 176.600 0.007 0.000 1.028 243 K CA 0.818 57.108 56.287 0.006 0.000 1.150 243 K CB 0.552 33.055 32.500 0.004 0.000 0.876 243 K HN 0.917 nan 8.250 nan 0.000 0.508 244 G N -0.632 108.173 108.800 0.009 0.000 3.105 244 G HA2 0.494 4.454 3.960 0.000 0.000 0.277 244 G HA3 0.494 4.454 3.960 0.000 0.000 0.277 244 G C -0.970 173.935 174.900 0.009 0.000 1.375 244 G CA -0.703 44.403 45.100 0.010 0.000 0.962 244 G HN 0.126 nan 8.290 nan 0.000 0.541 245 S N -1.598 114.109 115.700 0.010 0.000 2.677 245 S HA 0.840 5.310 4.470 0.000 0.000 0.304 245 S C -0.526 174.082 174.600 0.013 0.000 1.108 245 S CA -0.709 57.497 58.200 0.009 0.000 0.944 245 S CB 2.074 65.278 63.200 0.007 0.000 1.127 245 S HN 0.670 nan 8.310 nan 0.000 0.511 246 M N 2.078 121.686 119.600 0.014 0.000 2.446 246 M HA 0.447 4.927 4.480 0.000 0.000 0.294 246 M C -0.225 176.085 176.300 0.017 0.000 1.158 246 M CA -0.446 54.866 55.300 0.019 0.000 0.899 246 M CB 2.455 35.071 32.600 0.026 0.000 1.687 246 M HN 1.074 nan 8.290 nan 0.000 0.455 247 S N 2.518 118.227 115.700 0.016 0.000 2.634 247 S HA 0.353 4.823 4.470 0.000 0.000 0.261 247 S C 0.858 175.471 174.600 0.021 0.000 1.271 247 S CA -0.594 57.614 58.200 0.013 0.000 0.985 247 S CB 0.673 63.876 63.200 0.005 0.000 0.968 247 S HN 0.805 nan 8.310 nan 0.000 0.568 248 L N 0.532 121.765 121.223 0.017 0.000 2.027 248 L HA -0.110 4.230 4.340 0.000 0.000 0.206 248 L C 2.799 179.685 176.870 0.026 0.000 1.074 248 L CA 1.383 56.236 54.840 0.023 0.000 0.745 248 L CB -0.619 41.450 42.059 0.017 0.000 0.898 248 L HN 0.676 nan 8.230 nan 0.000 0.433 249 Q N -0.487 119.323 119.800 0.017 0.000 2.364 249 Q HA -0.150 4.190 4.340 0.000 0.000 0.207 249 Q C 1.650 177.661 176.000 0.019 0.000 0.970 249 Q CA 0.900 56.712 55.803 0.014 0.000 0.888 249 Q CB -0.212 28.528 28.738 0.004 0.000 0.951 249 Q HN 0.389 nan 8.270 nan 0.000 0.469 250 D N 0.163 120.578 120.400 0.025 0.000 2.084 250 D HA -0.087 4.553 4.640 0.000 0.000 0.196 250 D C 1.761 178.102 176.300 0.068 0.000 0.985 250 D CA 0.926 54.948 54.000 0.036 0.000 0.826 250 D CB -0.046 40.774 40.800 0.034 0.000 0.978 250 D HN 0.254 nan 8.370 nan 0.000 0.456 251 I N 1.064 121.685 120.570 0.085 0.000 2.226 251 I HA -0.232 3.938 4.170 0.000 0.000 0.245 251 I C 2.233 178.431 176.117 0.135 0.000 1.100 251 I CA 0.963 62.354 61.300 0.151 0.000 1.374 251 I CB -0.158 37.924 38.000 0.136 0.000 1.057 251 I HN -0.033 nan 8.210 nan 0.000 0.413 252 D N 0.879 121.322 120.400 0.070 0.000 2.088 252 D HA -0.243 4.397 4.640 0.000 0.000 0.191 252 D C 2.151 178.450 176.300 -0.002 0.000 0.992 252 D CA 1.782 55.800 54.000 0.030 0.000 0.831 252 D CB -0.120 40.692 40.800 0.019 0.000 0.973 252 D HN 0.354 nan 8.370 nan 0.000 0.447 253 Q N -0.103 119.701 119.800 0.006 0.000 2.096 253 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 253 Q C 2.275 178.266 176.000 -0.015 0.000 0.982 253 Q CA 1.574 57.372 55.803 -0.008 0.000 0.850 253 Q CB -0.202 28.537 28.738 0.002 0.000 0.901 253 Q HN 0.337 nan 8.270 nan 0.000 0.422 254 A N 1.461 124.298 122.820 0.029 0.000 1.892 254 A HA -0.298 4.022 4.320 0.000 0.000 0.218 254 A C 1.931 179.458 177.584 -0.095 0.000 1.188 254 A CA 2.029 54.106 52.037 0.067 0.000 0.631 254 A CB -0.654 18.485 19.000 0.232 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.447 255 E N 0.502 120.521 120.200 -0.302 0.000 2.106 255 E HA -0.182 4.168 4.350 0.000 0.000 0.192 255 E C 1.554 177.947 176.600 -0.346 0.000 0.984 255 E CA 1.693 57.635 56.400 -0.764 0.000 0.806 255 E CB -0.431 28.793 29.700 -0.794 0.000 0.750 255 E HN 0.531 nan 8.360 nan 0.000 0.458 256 N N 0.231 118.820 118.700 -0.185 0.000 2.069 256 N HA -0.126 4.614 4.740 0.000 0.000 0.191 256 N C 1.754 177.194 175.510 -0.117 0.000 1.031 256 N CA 2.240 55.215 53.050 -0.125 0.000 0.852 256 N CB -0.918 37.522 38.487 -0.078 0.000 1.018 256 N HN 0.361 nan 8.380 nan 0.000 0.423 257 T N 1.111 115.612 114.554 -0.088 0.000 2.708 257 T HA -0.064 4.286 4.350 0.000 0.000 0.266 257 T C 2.049 176.719 174.700 -0.050 0.000 1.037 257 T CA 1.521 63.589 62.100 -0.054 0.000 1.146 257 T CB -0.566 68.289 68.868 -0.022 0.000 0.865 257 T HN 0.332 nan 8.240 nan 0.000 0.435 258 A N 1.669 124.459 122.820 -0.050 0.000 1.917 258 A HA -0.183 4.137 4.320 0.000 0.000 0.219 258 A C 2.343 179.880 177.584 -0.078 0.000 1.182 258 A CA 2.083 54.147 52.037 0.044 0.000 0.633 258 A CB -0.643 18.407 19.000 0.082 0.000 0.819 258 A HN 0.457 nan 8.150 nan 0.000 0.448 259 R N 0.001 120.341 120.500 -0.267 0.000 2.075 259 R HA -0.091 4.249 4.340 0.000 0.000 0.226 259 R C 2.415 178.475 176.300 -0.400 0.000 1.114 259 R CA 1.732 57.453 56.100 -0.632 0.000 0.972 259 R CB -0.268 29.745 30.300 -0.479 0.000 0.869 259 R HN 0.632 nan 8.270 nan 0.000 0.437 260 S N -1.022 114.546 115.700 -0.219 0.000 2.453 260 S HA -0.053 4.417 4.470 0.000 0.000 0.231 260 S C 1.618 176.152 174.600 -0.111 0.000 1.005 260 S CA 1.269 59.380 58.200 -0.149 0.000 0.949 260 S CB -0.041 63.099 63.200 -0.099 0.000 0.774 260 S HN 0.309 nan 8.310 nan 0.000 0.510 261 T N 2.646 117.150 114.554 -0.084 0.000 2.770 261 T HA 0.187 4.537 4.350 0.000 0.000 0.263 261 T C 2.280 176.941 174.700 -0.065 0.000 1.039 261 T CA 1.111 63.204 62.100 -0.011 0.000 1.142 261 T CB -0.824 68.109 68.868 0.108 0.000 0.868 261 T HN 0.597 nan 8.240 nan 0.000 0.435 262 A N 1.517 124.252 122.820 -0.141 0.000 1.958 262 A HA -0.132 4.188 4.320 0.000 0.000 0.221 262 A C 2.564 180.051 177.584 -0.162 0.000 1.178 262 A CA 1.816 53.748 52.037 -0.174 0.000 0.642 262 A CB -1.234 17.524 19.000 -0.403 0.000 0.816 262 A HN 0.383 nan 8.150 nan 0.000 0.453 263 V N -0.207 119.602 119.914 -0.174 0.000 2.287 263 V HA -0.301 3.819 4.120 0.000 0.000 0.248 263 V C 2.390 178.425 176.094 -0.100 0.000 1.053 263 V CA 2.448 64.669 62.300 -0.131 0.000 1.027 263 V CB -0.801 30.949 31.823 -0.121 0.000 0.646 263 V HN 0.553 nan 8.190 nan 0.000 0.447 264 K N -0.371 119.975 120.400 -0.090 0.000 2.097 264 K HA -0.082 4.238 4.320 0.000 0.000 0.205 264 K C 2.097 178.640 176.600 -0.096 0.000 1.050 264 K CA 1.109 57.352 56.287 -0.074 0.000 0.938 264 K CB -0.307 32.165 32.500 -0.047 0.000 0.718 264 K HN 0.254 nan 8.250 nan 0.000 0.442 265 L N 1.221 122.360 121.223 -0.140 0.000 2.093 265 L HA -0.093 4.247 4.340 0.000 0.000 0.208 265 L C 1.841 178.629 176.870 -0.136 0.000 1.085 265 L CA 1.362 56.078 54.840 -0.206 0.000 0.755 265 L CB -0.192 41.649 42.059 -0.364 0.000 0.904 265 L HN 0.122 nan 8.230 nan 0.000 0.435 266 L N -0.430 120.729 121.223 -0.106 0.000 2.046 266 L HA -0.191 4.149 4.340 0.000 0.000 0.208 266 L C 2.931 179.758 176.870 -0.073 0.000 1.077 266 L CA 1.659 56.452 54.840 -0.078 0.000 0.747 266 L CB -0.896 41.122 42.059 -0.069 0.000 0.896 266 L HN 0.444 nan 8.230 nan 0.000 0.432 267 E N -0.127 120.029 120.200 -0.074 0.000 2.110 267 E HA -0.284 4.066 4.350 0.000 0.000 0.193 267 E C 1.999 178.558 176.600 -0.068 0.000 0.988 267 E CA 1.515 57.874 56.400 -0.068 0.000 0.804 267 E CB -0.519 29.142 29.700 -0.064 0.000 0.745 267 E HN 0.635 nan 8.360 nan 0.000 0.458 268 E N -0.850 119.314 120.200 -0.060 0.000 2.076 268 E HA -0.057 4.293 4.350 0.000 0.000 0.190 268 E C 2.202 178.825 176.600 0.038 0.000 0.979 268 E CA 0.843 57.221 56.400 -0.037 0.000 0.807 268 E CB -0.052 29.639 29.700 -0.016 0.000 0.761 268 E HN 0.402 nan 8.360 nan 0.000 0.454 269 L N 1.820 123.053 121.223 0.018 0.000 2.012 269 L HA -0.214 4.126 4.340 0.000 0.000 0.210 269 L C 1.946 178.811 176.870 -0.009 0.000 1.073 269 L CA 1.932 56.790 54.840 0.029 0.000 0.748 269 L CB -0.268 41.765 42.059 -0.043 0.000 0.891 269 L HN -0.064 nan 8.230 nan 0.000 0.431 270 K N -0.567 119.793 120.400 -0.067 0.000 2.097 270 K HA -0.187 4.133 4.320 0.000 0.000 0.206 270 K C 2.139 178.685 176.600 -0.091 0.000 1.049 270 K CA 1.665 57.889 56.287 -0.105 0.000 0.933 270 K CB -0.137 32.304 32.500 -0.099 0.000 0.717 270 K HN 0.342 nan 8.250 nan 0.000 0.442 271 K N -0.253 120.086 120.400 -0.102 0.000 2.097 271 K HA -0.169 4.151 4.320 0.000 0.000 0.206 271 K C 1.955 178.455 176.600 -0.167 0.000 1.049 271 K CA 1.573 57.768 56.287 -0.153 0.000 0.933 271 K CB -0.168 32.202 32.500 -0.216 0.000 0.717 271 K HN 0.307 nan 8.250 nan 0.000 0.442 272 H N 0.216 119.249 119.070 -0.062 0.000 2.389 272 H HA -0.026 4.530 4.556 0.000 0.000 0.299 272 H C 1.657 176.953 175.328 -0.052 0.000 1.081 272 H CA 1.244 57.263 56.048 -0.050 0.000 1.345 272 H CB 0.080 29.812 29.762 -0.049 0.000 1.393 272 H HN 0.045 nan 8.280 nan 0.000 0.520 273 L N -0.504 120.736 121.223 0.028 0.000 2.558 273 L HA 0.238 4.578 4.340 0.000 0.000 0.225 273 L C 1.101 177.949 176.870 -0.038 0.000 1.128 273 L CA 0.102 54.924 54.840 -0.030 0.000 0.868 273 L CB -0.301 41.662 42.059 -0.160 0.000 1.006 273 L HN 0.405 nan 8.230 nan 0.000 0.454 274 G N 0.000 108.775 108.800 -0.042 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925