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 2c38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 S N 2.801 118.497 115.700 -0.007 0.000 2.525 2 S HA 0.906 5.374 4.470 -0.004 0.000 0.278 2 S C -0.719 173.878 174.600 -0.006 0.000 1.234 2 S CA 0.264 58.460 58.200 -0.008 0.000 1.058 2 S CB 0.909 64.104 63.200 -0.009 0.000 0.983 2 S HN 0.869 nan 8.310 nan 0.000 0.495 3 S N 2.755 118.452 115.700 -0.005 0.000 2.556 3 S HA 0.518 4.986 4.470 -0.004 0.000 0.271 3 S C -0.684 173.915 174.600 -0.001 0.000 1.135 3 S CA -0.957 57.242 58.200 -0.003 0.000 0.858 3 S CB 0.785 63.984 63.200 -0.002 0.000 1.114 3 S HN 0.656 nan 8.310 nan 0.000 0.468 4 T N 4.045 118.599 114.554 0.000 0.000 2.871 4 T HA 0.236 4.583 4.350 -0.004 0.000 0.296 4 T C -2.175 172.528 174.700 0.005 0.000 0.998 4 T CA -0.252 61.849 62.100 0.002 0.000 1.162 4 T CB -0.646 68.224 68.868 0.003 0.000 0.947 4 T HN 0.582 nan 8.240 nan 0.000 0.536 5 P HA 0.118 nan 4.420 nan 0.000 0.266 5 P C 0.686 177.995 177.300 0.014 0.000 1.215 5 P CA -0.206 62.901 63.100 0.012 0.000 0.763 5 P CB 0.844 32.553 31.700 0.014 0.000 0.806 6 S N 3.073 118.783 115.700 0.016 0.000 2.406 6 S HA -0.141 4.327 4.470 -0.004 0.000 0.224 6 S C 1.261 175.874 174.600 0.021 0.000 1.030 6 S CA 0.616 58.825 58.200 0.015 0.000 0.958 6 S CB -0.969 62.239 63.200 0.013 0.000 0.811 6 S HN 0.487 nan 8.310 nan 0.000 0.489 7 N N 1.783 120.501 118.700 0.031 0.000 2.571 7 N HA 0.121 4.858 4.740 -0.004 0.000 0.189 7 N C 0.637 176.177 175.510 0.050 0.000 1.154 7 N CA 0.690 53.766 53.050 0.044 0.000 0.907 7 N CB -1.153 37.372 38.487 0.063 0.000 0.977 7 N HN 0.691 nan 8.380 nan 0.000 0.449 8 Q N 1.118 120.938 119.800 0.033 0.000 2.244 8 Q HA 0.046 4.384 4.340 -0.004 0.000 0.278 8 Q C -0.222 175.788 176.000 0.017 0.000 1.093 8 Q CA -0.146 55.668 55.803 0.019 0.000 0.916 8 Q CB -0.634 28.109 28.738 0.009 0.000 1.159 8 Q HN 0.480 nan 8.270 nan 0.000 0.384 9 N N 1.249 119.959 118.700 0.016 0.000 2.399 9 N HA 0.135 4.872 4.740 -0.004 0.000 0.284 9 N C 0.182 175.697 175.510 0.008 0.000 1.283 9 N CA 0.637 53.701 53.050 0.023 0.000 0.972 9 N CB 0.289 38.796 38.487 0.033 0.000 1.328 9 N HN 0.866 nan 8.380 nan 0.000 0.486 10 I N 3.896 124.472 120.570 0.010 0.000 2.349 10 I HA 0.161 4.328 4.170 -0.004 0.000 0.302 10 I C 0.669 176.788 176.117 0.003 0.000 1.180 10 I CA -0.211 61.092 61.300 0.005 0.000 1.405 10 I CB -0.840 37.163 38.000 0.005 0.000 1.474 10 I HN 0.551 nan 8.210 nan 0.000 0.632 11 I N 7.650 128.220 120.570 0.000 0.000 2.436 11 I HA 0.441 4.609 4.170 -0.004 0.000 0.289 11 I C -1.570 174.543 176.117 -0.006 0.000 1.083 11 I CA -1.489 59.810 61.300 -0.002 0.000 1.372 11 I CB 0.992 38.989 38.000 -0.005 0.000 1.408 11 I HN 0.521 nan 8.210 nan 0.000 0.516 12 P HA -0.018 nan 4.420 nan 0.000 0.269 12 P C 0.878 178.171 177.300 -0.011 0.000 1.205 12 P CA 0.046 63.141 63.100 -0.008 0.000 0.780 12 P CB 0.500 32.195 31.700 -0.009 0.000 0.858 13 I N 0.223 120.787 120.570 -0.009 0.000 2.151 13 I HA -0.292 3.876 4.170 -0.004 0.000 0.243 13 I C 1.862 177.969 176.117 -0.017 0.000 1.080 13 I CA 1.601 62.895 61.300 -0.010 0.000 1.339 13 I CB -0.855 37.141 38.000 -0.007 0.000 1.039 13 I HN 0.242 nan 8.210 nan 0.000 0.409 14 I N 1.082 121.642 120.570 -0.017 0.000 2.127 14 I HA -0.307 3.860 4.170 -0.004 0.000 0.241 14 I C 2.622 178.719 176.117 -0.032 0.000 1.075 14 I CA 1.804 63.091 61.300 -0.022 0.000 1.334 14 I CB -0.717 37.272 38.000 -0.018 0.000 1.040 14 I HN 0.160 nan 8.210 nan 0.000 0.405 15 K N 1.025 121.406 120.400 -0.032 0.000 2.103 15 K HA -0.254 4.064 4.320 -0.004 0.000 0.207 15 K C 2.235 178.796 176.600 -0.065 0.000 1.048 15 K CA 1.545 57.806 56.287 -0.044 0.000 0.930 15 K CB -0.105 32.375 32.500 -0.033 0.000 0.716 15 K HN 0.188 nan 8.250 nan 0.000 0.444 16 K N 0.653 121.019 120.400 -0.056 0.000 2.063 16 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 16 K C 1.647 178.185 176.600 -0.103 0.000 1.048 16 K CA 1.983 58.226 56.287 -0.073 0.000 0.928 16 K CB 0.035 32.511 32.500 -0.039 0.000 0.713 16 K HN 0.211 nan 8.250 nan 0.000 0.442 17 E N -0.189 119.967 120.200 -0.073 0.000 2.208 17 E HA -0.076 4.272 4.350 -0.004 0.000 0.193 17 E C 1.880 178.420 176.600 -0.100 0.000 0.988 17 E CA 0.921 57.280 56.400 -0.070 0.000 0.828 17 E CB 0.215 29.893 29.700 -0.036 0.000 0.763 17 E HN 0.215 nan 8.360 nan 0.000 0.478 18 S N 0.612 116.250 115.700 -0.104 0.000 2.359 18 S HA -0.157 4.310 4.470 -0.004 0.000 0.224 18 S C 1.975 176.462 174.600 -0.188 0.000 1.035 18 S CA 1.008 59.141 58.200 -0.113 0.000 1.018 18 S CB -0.178 62.968 63.200 -0.089 0.000 0.876 18 S HN 0.239 nan 8.310 nan 0.000 0.448 19 I N 1.064 121.470 120.570 -0.273 0.000 2.286 19 I HA -0.090 4.078 4.170 -0.004 0.000 0.245 19 I C 2.125 177.733 176.117 -0.848 0.000 1.104 19 I CA 0.724 61.712 61.300 -0.520 0.000 1.397 19 I CB -0.509 37.184 38.000 -0.512 0.000 1.072 19 I HN 0.124 nan 8.210 nan 0.000 0.417 20 V N 0.209 119.800 119.914 -0.538 0.000 2.358 20 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 20 V C 2.542 178.521 176.094 -0.191 0.000 1.047 20 V CA 2.020 64.111 62.300 -0.349 0.000 1.035 20 V CB -0.617 31.179 31.823 -0.044 0.000 0.658 20 V HN 0.360 nan 8.190 nan 0.000 0.452 21 S N 0.140 115.757 115.700 -0.137 0.000 2.400 21 S HA -0.130 4.337 4.470 -0.004 0.000 0.232 21 S C 1.870 176.422 174.600 -0.079 0.000 1.025 21 S CA 1.475 59.633 58.200 -0.069 0.000 0.993 21 S CB -0.339 62.829 63.200 -0.053 0.000 0.808 21 S HN 0.470 nan 8.310 nan 0.000 0.478 22 L N -0.185 120.961 121.223 -0.129 0.000 2.072 22 L HA -0.011 4.326 4.340 -0.004 0.000 0.205 22 L C 2.126 179.011 176.870 0.025 0.000 1.079 22 L CA 0.855 55.661 54.840 -0.057 0.000 0.752 22 L CB -0.496 41.526 42.059 -0.061 0.000 0.906 22 L HN 0.240 nan 8.230 nan 0.000 0.436 23 F N 0.706 120.485 119.950 -0.286 0.000 2.161 23 F HA -0.243 4.282 4.527 -0.004 0.000 0.300 23 F C 2.604 177.985 175.800 -0.698 0.000 1.089 23 F CA 1.276 58.955 58.000 -0.534 0.000 1.282 23 F CB -0.875 37.663 39.000 -0.770 0.000 1.010 23 F HN 0.255 nan 8.300 nan 0.000 0.485 24 E N 0.318 120.327 120.200 -0.318 0.000 2.204 24 E HA -0.191 4.157 4.350 -0.004 0.000 0.195 24 E C 1.333 177.919 176.600 -0.024 0.000 0.990 24 E CA 0.927 57.267 56.400 -0.101 0.000 0.821 24 E CB 0.122 29.858 29.700 0.061 0.000 0.750 24 E HN 0.168 nan 8.360 nan 0.000 0.477 25 K N -0.780 119.599 120.400 -0.035 0.000 2.387 25 K HA 0.120 4.438 4.320 -0.004 0.000 0.198 25 K C 0.906 177.495 176.600 -0.019 0.000 1.022 25 K CA 0.656 56.937 56.287 -0.010 0.000 1.128 25 K CB 0.860 33.358 32.500 -0.004 0.000 0.853 25 K HN 0.242 nan 8.250 nan 0.000 0.523 26 G N 2.145 110.914 108.800 -0.051 0.000 2.160 26 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.251 26 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.251 26 G C 0.029 174.902 174.900 -0.045 0.000 1.008 26 G CA 0.549 45.611 45.100 -0.062 0.000 0.724 26 G HN 0.432 nan 8.290 nan 0.000 0.514 27 I N -1.071 119.498 120.570 -0.001 0.000 3.002 27 I HA 0.797 4.965 4.170 -0.004 0.000 0.310 27 I C 0.177 176.366 176.117 0.121 0.000 1.087 27 I CA -1.677 59.639 61.300 0.027 0.000 1.017 27 I CB 1.347 39.358 38.000 0.019 0.000 1.226 27 I HN 0.128 nan 8.210 nan 0.000 0.443 28 R N 3.065 123.630 120.500 0.109 0.000 2.943 28 R HA 0.419 4.757 4.340 -0.004 0.000 0.246 28 R C 0.361 176.714 176.300 0.088 0.000 1.201 28 R CA -0.713 55.502 56.100 0.192 0.000 1.056 28 R CB 0.807 31.224 30.300 0.195 0.000 1.243 28 R HN 0.585 nan 8.270 nan 0.000 0.498 29 Q N 0.968 120.810 119.800 0.071 0.000 2.030 29 Q HA -0.210 4.128 4.340 -0.004 0.000 0.204 29 Q C 1.219 177.234 176.000 0.025 0.000 0.986 29 Q CA 2.211 58.029 55.803 0.026 0.000 0.843 29 Q CB -0.178 28.567 28.738 0.012 0.000 0.904 29 Q HN 0.631 nan 8.270 nan 0.000 0.420 30 D N -1.323 119.097 120.400 0.032 0.000 2.310 30 D HA -0.046 4.592 4.640 -0.004 0.000 0.212 30 D C 1.243 177.556 176.300 0.021 0.000 0.965 30 D CA 1.221 55.236 54.000 0.024 0.000 0.879 30 D CB -0.101 40.713 40.800 0.024 0.000 0.921 30 D HN 0.423 nan 8.370 nan 0.000 0.510 31 G N 0.307 109.121 108.800 0.023 0.000 2.316 31 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.203 31 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.203 31 G C 0.388 175.296 174.900 0.012 0.000 0.999 31 G CA -0.071 45.039 45.100 0.017 0.000 0.649 31 G HN 0.679 nan 8.290 nan 0.000 0.489 32 R N 1.393 121.899 120.500 0.010 0.000 2.679 32 R HA 0.569 4.906 4.340 -0.004 0.000 0.269 32 R C 0.169 176.458 176.300 -0.019 0.000 1.076 32 R CA -0.209 55.890 56.100 -0.003 0.000 1.160 32 R CB 0.714 31.010 30.300 -0.006 0.000 1.054 32 R HN 0.221 nan 8.270 nan 0.000 0.507 33 K N 1.266 121.648 120.400 -0.030 0.000 2.149 33 K HA 0.042 4.359 4.320 -0.004 0.000 0.245 33 K C 1.400 177.941 176.600 -0.099 0.000 1.024 33 K CA -0.341 55.915 56.287 -0.052 0.000 0.899 33 K CB 0.433 32.910 32.500 -0.038 0.000 1.038 33 K HN 0.529 nan 8.250 nan 0.000 0.496 34 L N 0.760 121.899 121.223 -0.141 0.000 2.265 34 L HA -0.165 4.173 4.340 -0.004 0.000 0.215 34 L C 2.060 178.829 176.870 -0.168 0.000 1.117 34 L CA 1.451 56.156 54.840 -0.226 0.000 0.782 34 L CB -0.591 41.321 42.059 -0.246 0.000 0.914 34 L HN 0.815 nan 8.230 nan 0.000 0.441 35 T N -5.887 108.606 114.554 -0.103 0.000 3.092 35 T HA 0.157 4.505 4.350 -0.004 0.000 0.258 35 T C 0.366 175.039 174.700 -0.045 0.000 1.031 35 T CA -0.576 61.482 62.100 -0.071 0.000 0.925 35 T CB -0.074 68.771 68.868 -0.038 0.000 1.036 35 T HN -0.064 nan 8.240 nan 0.000 0.544 36 D N 1.182 121.548 120.400 -0.057 0.000 2.313 36 D HA 0.335 4.973 4.640 -0.004 0.000 0.247 36 D C -0.849 175.424 176.300 -0.046 0.000 1.094 36 D CA -0.286 53.709 54.000 -0.009 0.000 0.925 36 D CB 0.633 41.429 40.800 -0.006 0.000 1.188 36 D HN 0.275 nan 8.370 nan 0.000 0.430 37 Y N 0.705 121.000 120.300 -0.009 0.000 2.352 37 Y HA 0.249 4.797 4.550 -0.004 0.000 0.326 37 Y C 1.270 177.170 175.900 0.000 0.000 1.166 37 Y CA -0.491 57.607 58.100 -0.003 0.000 1.182 37 Y CB 1.032 39.493 38.460 0.001 0.000 1.216 37 Y HN 0.076 nan 8.280 nan 0.000 0.474 38 R N 3.413 124.002 120.500 0.148 0.000 2.784 38 R HA 0.125 4.463 4.340 -0.004 0.000 0.266 38 R C -2.377 174.003 176.300 0.133 0.000 1.044 38 R CA -1.413 54.752 56.100 0.107 0.000 1.151 38 R CB -0.169 30.172 30.300 0.067 0.000 1.037 38 R HN 0.394 nan 8.270 nan 0.000 0.478 39 P HA -0.033 nan 4.420 nan 0.000 0.268 39 P C -1.180 176.155 177.300 0.058 0.000 1.204 39 P CA 0.020 63.160 63.100 0.067 0.000 0.768 39 P CB 0.468 32.197 31.700 0.048 0.000 0.842 40 L N 3.089 124.344 121.223 0.053 0.000 2.325 40 L HA 0.524 4.862 4.340 -0.004 0.000 0.281 40 L C -0.712 176.149 176.870 -0.016 0.000 1.004 40 L CA 0.047 54.888 54.840 0.003 0.000 0.823 40 L CB 1.374 43.418 42.059 -0.025 0.000 1.236 40 L HN 0.180 nan 8.230 nan 0.000 0.415 41 S N 6.036 121.685 115.700 -0.086 0.000 2.500 41 S HA 0.765 5.232 4.470 -0.004 0.000 0.301 41 S C -0.609 173.837 174.600 -0.256 0.000 1.092 41 S CA -0.400 57.743 58.200 -0.094 0.000 1.030 41 S CB 1.282 64.473 63.200 -0.015 0.000 1.031 41 S HN 0.524 nan 8.310 nan 0.000 0.483 42 I N 2.190 122.535 120.570 -0.376 0.000 2.499 42 I HA 0.333 4.500 4.170 -0.004 0.000 0.288 42 I C -0.580 175.517 176.117 -0.033 0.000 1.048 42 I CA -0.442 60.695 61.300 -0.272 0.000 1.062 42 I CB 2.304 40.044 38.000 -0.434 0.000 1.238 42 I HN 0.426 nan 8.210 nan 0.000 0.426 43 T N 6.850 121.398 114.554 -0.009 0.000 2.788 43 T HA 0.524 4.872 4.350 -0.004 0.000 0.296 43 T C 0.043 174.801 174.700 0.097 0.000 1.009 43 T CA -0.438 61.706 62.100 0.073 0.000 0.949 43 T CB 0.589 69.522 68.868 0.108 0.000 0.946 43 T HN 0.262 nan 8.240 nan 0.000 0.453 44 L N 2.216 123.498 121.223 0.099 0.000 2.439 44 L HA 0.320 4.657 4.340 -0.004 0.000 0.261 44 L C 0.869 177.804 176.870 0.109 0.000 1.153 44 L CA -0.463 54.433 54.840 0.094 0.000 0.808 44 L CB 0.194 42.299 42.059 0.077 0.000 1.126 44 L HN 0.695 nan 8.230 nan 0.000 0.460 45 D N -0.131 120.325 120.400 0.094 0.000 2.740 45 D HA -0.298 4.340 4.640 -0.004 0.000 0.231 45 D C 0.295 176.650 176.300 0.093 0.000 1.194 45 D CA 0.775 54.820 54.000 0.077 0.000 0.673 45 D CB -0.546 40.280 40.800 0.044 0.000 0.995 45 D HN 0.507 nan 8.370 nan 0.000 0.411 46 Y N 0.673 120.980 120.300 0.011 0.000 2.201 46 Y HA 0.317 4.864 4.550 -0.004 0.000 0.292 46 Y C 1.417 177.319 175.900 0.003 0.000 1.119 46 Y CA 1.083 59.188 58.100 0.009 0.000 1.127 46 Y CB -0.008 38.457 38.460 0.009 0.000 1.019 46 Y HN 0.276 nan 8.280 nan 0.000 0.514 47 A N 1.807 124.691 122.820 0.107 0.000 2.395 47 A HA 0.190 4.508 4.320 -0.004 0.000 0.286 47 A C 0.997 178.568 177.584 -0.021 0.000 1.193 47 A CA -0.514 51.529 52.037 0.010 0.000 0.852 47 A CB 0.180 19.211 19.000 0.052 0.000 1.118 47 A HN 0.369 nan 8.150 nan 0.000 0.524 48 K N 2.309 122.671 120.400 -0.064 0.000 2.148 48 K HA -0.070 4.248 4.320 -0.004 0.000 0.204 48 K C 1.143 177.736 176.600 -0.012 0.000 1.050 48 K CA 1.409 57.671 56.287 -0.041 0.000 0.942 48 K CB -0.048 32.416 32.500 -0.060 0.000 0.724 48 K HN 0.696 nan 8.250 nan 0.000 0.446 49 K N 0.664 121.054 120.400 -0.018 0.000 2.487 49 K HA 0.108 4.425 4.320 -0.004 0.000 0.192 49 K C 0.393 176.998 176.600 0.008 0.000 1.027 49 K CA -0.158 56.124 56.287 -0.008 0.000 1.054 49 K CB 0.297 32.783 32.500 -0.022 0.000 0.824 49 K HN 0.081 nan 8.250 nan 0.000 0.510 50 A N 0.519 123.349 122.820 0.016 0.000 2.287 50 A HA 0.121 4.439 4.320 -0.004 0.000 0.273 50 A C 0.146 177.765 177.584 0.059 0.000 1.091 50 A CA -0.445 51.611 52.037 0.032 0.000 0.817 50 A CB 0.461 19.478 19.000 0.028 0.000 1.069 50 A HN 0.080 nan 8.150 nan 0.000 0.492 51 D N -0.073 120.367 120.400 0.067 0.000 2.137 51 D HA 0.240 4.878 4.640 -0.004 0.000 0.202 51 D C 0.879 177.181 176.300 0.002 0.000 0.970 51 D CA 2.055 56.094 54.000 0.064 0.000 0.837 51 D CB 0.069 40.895 40.800 0.043 0.000 0.981 51 D HN 0.713 nan 8.370 nan 0.000 0.475 52 G N -1.096 107.709 108.800 0.008 0.000 2.682 52 G HA2 0.562 4.520 3.960 -0.004 0.000 0.300 52 G HA3 0.562 4.520 3.960 -0.004 0.000 0.300 52 G C -1.142 173.781 174.900 0.037 0.000 1.391 52 G CA -0.530 44.576 45.100 0.011 0.000 0.990 52 G HN 0.072 nan 8.290 nan 0.000 0.501 53 S N -0.805 114.927 115.700 0.053 0.000 2.579 53 S HA 0.916 5.384 4.470 -0.004 0.000 0.272 53 S C -0.657 173.994 174.600 0.085 0.000 1.141 53 S CA -0.527 57.717 58.200 0.073 0.000 0.843 53 S CB 2.116 65.371 63.200 0.092 0.000 1.122 53 S HN 2.159 nan 8.310 nan 0.000 0.468 54 A N 0.986 123.853 122.820 0.078 0.000 2.465 54 A HA 0.693 5.010 4.320 -0.004 0.000 0.292 54 A C -1.598 175.988 177.584 0.004 0.000 1.041 54 A CA -0.566 51.502 52.037 0.051 0.000 0.718 54 A CB 1.279 20.299 19.000 0.033 0.000 1.266 54 A HN 1.074 nan 8.150 nan 0.000 0.403 55 L N 3.539 124.732 121.223 -0.050 0.000 2.262 55 L HA 0.680 5.017 4.340 -0.004 0.000 0.288 55 L C -0.993 175.790 176.870 -0.144 0.000 1.035 55 L CA -0.192 54.537 54.840 -0.184 0.000 0.820 55 L CB 1.291 43.048 42.059 -0.504 0.000 1.204 55 L HN 0.434 nan 8.230 nan 0.000 0.424 56 V N 5.544 125.388 119.914 -0.116 0.000 2.398 56 V HA 0.449 4.567 4.120 -0.004 0.000 0.286 56 V C -0.137 175.902 176.094 -0.093 0.000 1.026 56 V CA -0.736 61.498 62.300 -0.110 0.000 0.868 56 V CB 1.580 33.351 31.823 -0.086 0.000 0.982 56 V HN 0.631 nan 8.190 nan 0.000 0.443 57 K N 4.652 124.998 120.400 -0.091 0.000 2.404 57 K HA 0.496 4.813 4.320 -0.004 0.000 0.257 57 K C -1.139 175.439 176.600 -0.037 0.000 1.026 57 K CA -0.653 55.600 56.287 -0.056 0.000 0.951 57 K CB 1.535 34.008 32.500 -0.046 0.000 1.203 57 K HN 0.423 nan 8.250 nan 0.000 0.446 58 L N 3.643 124.855 121.223 -0.018 0.000 2.283 58 L HA 0.392 4.729 4.340 -0.004 0.000 0.281 58 L C 0.638 177.523 176.870 0.025 0.000 1.033 58 L CA 0.841 55.693 54.840 0.020 0.000 0.848 58 L CB 0.210 42.297 42.059 0.046 0.000 1.226 58 L HN 0.869 nan 8.230 nan 0.000 0.429 59 G N 3.644 112.463 108.800 0.032 0.000 2.591 59 G HA2 -0.432 3.526 3.960 -0.004 0.000 0.298 59 G HA3 -0.432 3.526 3.960 -0.004 0.000 0.298 59 G C 0.700 175.609 174.900 0.015 0.000 1.195 59 G CA 0.688 45.803 45.100 0.025 0.000 0.989 59 G HN 1.105 nan 8.290 nan 0.000 0.551 60 T N -1.670 112.893 114.554 0.015 0.000 3.107 60 T HA 0.404 4.752 4.350 -0.004 0.000 0.249 60 T C 1.074 175.781 174.700 0.011 0.000 1.096 60 T CA 1.409 63.520 62.100 0.018 0.000 1.012 60 T CB -0.073 68.814 68.868 0.033 0.000 0.977 60 T HN 0.802 nan 8.240 nan 0.000 0.527 61 T N 3.335 117.882 114.554 -0.011 0.000 2.901 61 T HA 0.476 4.824 4.350 -0.004 0.000 0.301 61 T C -0.258 174.423 174.700 -0.031 0.000 1.012 61 T CA 0.013 62.089 62.100 -0.041 0.000 1.135 61 T CB 0.544 69.359 68.868 -0.088 0.000 0.936 61 T HN 0.297 nan 8.240 nan 0.000 0.539 62 M N 3.238 122.824 119.600 -0.022 0.000 2.259 62 M HA 0.491 4.968 4.480 -0.004 0.000 0.304 62 M C -1.280 175.013 176.300 -0.012 0.000 1.019 62 M CA -0.851 54.433 55.300 -0.025 0.000 0.922 62 M CB 2.223 34.811 32.600 -0.021 0.000 1.600 62 M HN 0.291 nan 8.290 nan 0.000 0.433 63 V N 4.046 123.946 119.914 -0.023 0.000 2.656 63 V HA 0.536 4.654 4.120 -0.004 0.000 0.307 63 V C -1.168 174.924 176.094 -0.004 0.000 1.051 63 V CA -0.807 61.498 62.300 0.008 0.000 0.893 63 V CB 2.323 34.150 31.823 0.007 0.000 0.999 63 V HN 0.694 nan 8.190 nan 0.000 0.426 64 L N 4.531 125.780 121.223 0.043 0.000 2.316 64 L HA 0.907 5.244 4.340 -0.004 0.000 0.280 64 L C 0.096 177.014 176.870 0.080 0.000 1.006 64 L CA -0.129 54.730 54.840 0.030 0.000 0.836 64 L CB 1.085 43.157 42.059 0.022 0.000 1.221 64 L HN 0.796 nan 8.230 nan 0.000 0.418 65 A N 3.434 126.291 122.820 0.062 0.000 2.324 65 A HA 0.919 5.237 4.320 -0.004 0.000 0.330 65 A C -0.066 177.556 177.584 0.062 0.000 1.165 65 A CA 0.049 52.133 52.037 0.077 0.000 0.813 65 A CB 1.136 20.179 19.000 0.072 0.000 1.197 65 A HN 0.897 nan 8.150 nan 0.000 0.484 66 G N 0.547 109.381 108.800 0.058 0.000 2.682 66 G HA2 0.597 4.555 3.960 -0.004 0.000 0.300 66 G HA3 0.597 4.555 3.960 -0.004 0.000 0.300 66 G C -0.417 174.523 174.900 0.067 0.000 1.391 66 G CA 0.038 45.165 45.100 0.046 0.000 0.990 66 G HN 1.102 nan 8.290 nan 0.000 0.501 67 T N -1.221 113.371 114.554 0.064 0.000 2.929 67 T HA 0.787 5.135 4.350 -0.004 0.000 0.284 67 T C -0.488 174.271 174.700 0.097 0.000 1.014 67 T CA -0.826 61.325 62.100 0.086 0.000 1.051 67 T CB 2.314 71.209 68.868 0.044 0.000 1.028 67 T HN 0.419 nan 8.240 nan 0.000 0.485 68 K N 1.193 121.691 120.400 0.164 0.000 2.581 68 K HA 0.594 4.912 4.320 -0.004 0.000 0.249 68 K C -1.784 174.991 176.600 0.292 0.000 0.966 68 K CA -0.640 55.754 56.287 0.178 0.000 0.811 68 K CB 1.216 33.785 32.500 0.114 0.000 1.223 68 K HN 0.452 nan 8.250 nan 0.000 0.438 69 L N 2.573 123.933 121.223 0.228 0.000 2.325 69 L HA 0.560 4.897 4.340 -0.004 0.000 0.279 69 L C -0.240 176.910 176.870 0.466 0.000 1.054 69 L CA 0.025 55.032 54.840 0.278 0.000 0.804 69 L CB 1.387 43.418 42.059 -0.047 0.000 1.200 69 L HN 0.653 nan 8.230 nan 0.000 0.436 70 E N 2.347 122.896 120.200 0.581 0.000 2.383 70 E HA 0.500 4.848 4.350 -0.004 0.000 0.275 70 E C -1.295 175.510 176.600 0.340 0.000 0.918 70 E CA -0.720 55.961 56.400 0.468 0.000 0.764 70 E CB 2.654 32.624 29.700 0.449 0.000 1.252 70 E HN 0.350 nan 8.360 nan 0.000 0.449 71 I N 2.271 122.887 120.570 0.077 0.000 2.315 71 I HA 0.283 4.450 4.170 -0.004 0.000 0.291 71 I C -0.381 175.685 176.117 -0.086 0.000 1.006 71 I CA -0.121 61.072 61.300 -0.178 0.000 1.265 71 I CB 0.744 38.515 38.000 -0.381 0.000 1.387 71 I HN 0.235 nan 8.210 nan 0.000 0.475 72 D N 4.514 124.850 120.400 -0.107 0.000 2.581 72 D HA 0.337 4.974 4.640 -0.004 0.000 0.232 72 D C -0.145 176.071 176.300 -0.140 0.000 1.143 72 D CA -0.570 53.369 54.000 -0.102 0.000 0.881 72 D CB 1.830 42.567 40.800 -0.105 0.000 1.500 72 D HN 0.398 nan 8.370 nan 0.000 0.458 73 K N 1.540 121.859 120.400 -0.135 0.000 2.412 73 K HA 0.352 4.670 4.320 -0.004 0.000 0.281 73 K C -2.277 174.204 176.600 -0.197 0.000 1.027 73 K CA -1.012 55.194 56.287 -0.136 0.000 0.989 73 K CB -0.697 31.740 32.500 -0.106 0.000 0.935 73 K HN 0.256 nan 8.250 nan 0.000 0.475 74 P HA 0.102 nan 4.420 nan 0.000 0.272 74 P C -0.767 176.434 177.300 -0.166 0.000 1.230 74 P CA -0.386 62.612 63.100 -0.170 0.000 0.788 74 P CB 0.158 31.823 31.700 -0.058 0.000 0.949 75 Y N -0.548 119.737 120.300 -0.025 0.000 2.717 75 Y HA 0.059 4.607 4.550 -0.003 0.000 0.330 75 Y C 2.409 178.300 175.900 -0.016 0.000 1.217 75 Y CA 1.217 59.305 58.100 -0.020 0.000 1.506 75 Y CB -0.776 37.670 38.460 -0.024 0.000 1.268 75 Y HN 0.547 nan 8.280 nan 0.000 0.561 76 E N 2.193 122.472 120.200 0.131 0.000 2.233 76 E HA -0.267 4.081 4.350 -0.004 0.000 0.199 76 E C 1.735 178.376 176.600 0.068 0.000 1.004 76 E CA 1.868 58.311 56.400 0.071 0.000 0.819 76 E CB -1.322 28.410 29.700 0.054 0.000 0.738 76 E HN 0.896 nan 8.360 nan 0.000 0.478 77 D N 0.275 120.730 120.400 0.091 0.000 2.097 77 D HA -0.049 4.588 4.640 -0.004 0.000 0.197 77 D C 1.895 178.225 176.300 0.049 0.000 0.984 77 D CA 1.890 55.921 54.000 0.052 0.000 0.826 77 D CB -0.551 40.262 40.800 0.021 0.000 0.973 77 D HN 0.748 nan 8.370 nan 0.000 0.460 78 T N -2.106 112.498 114.554 0.084 0.000 3.332 78 T HA 0.521 4.869 4.350 -0.004 0.000 0.385 78 T C -2.517 172.221 174.700 0.063 0.000 1.695 78 T CA -1.194 60.945 62.100 0.065 0.000 1.397 78 T CB 1.510 70.420 68.868 0.069 0.000 1.100 78 T HN 0.017 nan 8.240 nan 0.000 0.669 79 P HA 0.146 nan 4.420 nan 0.000 0.241 79 P C 0.502 177.807 177.300 0.008 0.000 1.191 79 P CA 0.301 63.412 63.100 0.018 0.000 0.771 79 P CB 0.154 31.861 31.700 0.011 0.000 0.929 80 N N 0.031 118.739 118.700 0.014 0.000 2.467 80 N HA 0.173 4.910 4.740 -0.004 0.000 0.278 80 N C -0.429 175.090 175.510 0.014 0.000 1.306 80 N CA 0.093 53.148 53.050 0.009 0.000 0.905 80 N CB 0.394 38.885 38.487 0.007 0.000 1.236 80 N HN 0.224 nan 8.380 nan 0.000 0.509 81 Q N -0.866 118.947 119.800 0.021 0.000 2.340 81 Q HA 0.470 4.807 4.340 -0.004 0.000 0.276 81 Q C -0.096 175.924 176.000 0.033 0.000 1.048 81 Q CA -0.928 54.893 55.803 0.029 0.000 0.832 81 Q CB 2.356 31.116 28.738 0.038 0.000 1.373 81 Q HN 0.217 nan 8.270 nan 0.000 0.409 82 G N 1.619 110.443 108.800 0.041 0.000 2.606 82 G HA2 0.227 4.184 3.960 -0.004 0.000 0.252 82 G HA3 0.227 4.184 3.960 -0.004 0.000 0.252 82 G C -0.314 174.612 174.900 0.043 0.000 1.206 82 G CA -0.310 44.822 45.100 0.053 0.000 0.861 82 G HN 0.498 nan 8.290 nan 0.000 0.561 83 N N -0.667 118.046 118.700 0.022 0.000 2.417 83 N HA 0.430 5.168 4.740 -0.004 0.000 0.300 83 N C -1.198 174.276 175.510 -0.060 0.000 1.102 83 N CA -0.559 52.502 53.050 0.019 0.000 0.886 83 N CB 2.456 40.958 38.487 0.025 0.000 1.203 83 N HN 0.331 nan 8.380 nan 0.000 0.496 84 L N 1.961 123.146 121.223 -0.064 0.000 2.333 84 L HA 0.598 4.935 4.340 -0.004 0.000 0.280 84 L C -1.157 175.629 176.870 -0.141 0.000 1.004 84 L CA -0.356 54.424 54.840 -0.100 0.000 0.820 84 L CB 0.782 42.810 42.059 -0.052 0.000 1.247 84 L HN 0.481 nan 8.230 nan 0.000 0.416 85 I N 6.494 126.938 120.570 -0.210 0.000 2.466 85 I HA 0.289 4.457 4.170 -0.004 0.000 0.279 85 I C -0.783 175.346 176.117 0.021 0.000 1.033 85 I CA -0.813 60.383 61.300 -0.173 0.000 1.123 85 I CB 1.632 39.343 38.000 -0.482 0.000 1.237 85 I HN 0.227 nan 8.210 nan 0.000 0.460 86 V N 5.245 125.184 119.914 0.041 0.000 2.389 86 V HA 0.228 4.346 4.120 -0.004 0.000 0.264 86 V C 0.098 176.260 176.094 0.114 0.000 1.049 86 V CA -0.318 62.033 62.300 0.085 0.000 0.932 86 V CB 0.988 32.841 31.823 0.051 0.000 1.011 86 V HN 0.644 nan 8.190 nan 0.000 0.475 87 N N 3.502 122.302 118.700 0.167 0.000 2.417 87 N HA 0.699 5.436 4.740 -0.004 0.000 0.300 87 N C -1.192 174.392 175.510 0.124 0.000 1.102 87 N CA -0.326 52.816 53.050 0.154 0.000 0.886 87 N CB 2.038 40.653 38.487 0.213 0.000 1.203 87 N HN 0.390 nan 8.380 nan 0.000 0.496 88 V N 1.643 121.591 119.914 0.056 0.000 2.709 88 V HA 0.399 4.517 4.120 -0.004 0.000 0.308 88 V C -0.932 175.096 176.094 -0.111 0.000 1.062 88 V CA -0.620 61.682 62.300 0.004 0.000 0.901 88 V CB 1.782 33.608 31.823 0.006 0.000 1.003 88 V HN 0.674 nan 8.190 nan 0.000 0.425 89 E N 3.403 123.459 120.200 -0.241 0.000 2.331 89 E HA 0.445 4.793 4.350 -0.004 0.000 0.243 89 E C -0.715 175.724 176.600 -0.267 0.000 0.925 89 E CA -0.232 55.907 56.400 -0.435 0.000 0.760 89 E CB 1.107 30.084 29.700 -1.205 0.000 1.254 89 E HN 0.599 nan 8.360 nan 0.000 0.419 90 L N 5.130 126.247 121.223 -0.177 0.000 2.449 90 L HA 0.124 4.462 4.340 -0.004 0.000 0.266 90 L C 0.028 176.869 176.870 -0.049 0.000 1.321 90 L CA -0.023 54.758 54.840 -0.099 0.000 1.194 90 L CB -0.314 41.543 42.059 -0.338 0.000 1.384 90 L HN 0.451 nan 8.230 nan 0.000 0.438 91 L N 4.306 125.549 121.223 0.034 0.000 2.601 91 L HA -0.063 4.275 4.340 -0.004 0.000 0.277 91 L C -0.891 176.144 176.870 0.275 0.000 1.219 91 L CA -1.010 53.880 54.840 0.085 0.000 0.915 91 L CB 0.401 42.521 42.059 0.101 0.000 1.160 91 L HN 0.296 nan 8.230 nan 0.000 0.494 92 P HA -0.192 nan 4.420 nan 0.000 0.218 92 P C 1.424 178.868 177.300 0.241 0.000 1.146 92 P CA 0.948 64.227 63.100 0.298 0.000 0.813 92 P CB 0.152 31.943 31.700 0.152 0.000 0.778 93 L N -0.985 120.344 121.223 0.177 0.000 2.187 93 L HA -0.168 4.170 4.340 -0.004 0.000 0.213 93 L C 2.432 179.369 176.870 0.111 0.000 1.100 93 L CA 1.937 56.848 54.840 0.118 0.000 0.765 93 L CB -1.784 40.345 42.059 0.116 0.000 0.904 93 L HN -0.043 nan 8.230 nan 0.000 0.437 94 A N -2.114 120.822 122.820 0.194 0.000 1.854 94 A HA -0.091 4.226 4.320 -0.004 0.000 0.214 94 A C 0.819 178.413 177.584 0.016 0.000 1.192 94 A CA 1.061 53.208 52.037 0.183 0.000 0.611 94 A CB -0.316 18.929 19.000 0.409 0.000 0.832 94 A HN 0.284 nan 8.150 nan 0.000 0.442 95 Y N -2.626 117.338 120.300 -0.560 0.000 2.545 95 Y HA 0.498 5.046 4.550 -0.004 0.000 0.348 95 Y C 1.174 176.809 175.900 -0.442 0.000 1.002 95 Y CA -0.302 57.370 58.100 -0.714 0.000 1.039 95 Y CB 1.267 38.940 38.460 -1.311 0.000 1.271 95 Y HN 0.212 nan 8.280 nan 0.000 0.467 96 E N 1.473 121.047 120.200 -1.043 0.000 2.333 96 E HA -0.018 4.330 4.350 -0.004 0.000 0.198 96 E C 0.864 177.283 176.600 -0.301 0.000 1.007 96 E CA 1.675 57.722 56.400 -0.588 0.000 0.845 96 E CB -0.920 28.414 29.700 -0.611 0.000 0.766 96 E HN 0.806 nan 8.360 nan 0.000 0.507 97 T N -0.433 114.005 114.554 -0.193 0.000 3.255 97 T HA 0.554 4.901 4.350 -0.004 0.000 0.243 97 T C -0.504 174.431 174.700 0.392 0.000 1.057 97 T CA -0.597 61.565 62.100 0.104 0.000 1.121 97 T CB -0.492 68.477 68.868 0.168 0.000 1.104 97 T HN 0.073 nan 8.240 nan 0.000 0.571 98 F N 1.882 121.846 119.950 0.024 0.000 2.513 98 F HA 0.514 5.039 4.527 -0.004 0.000 0.358 98 F C 0.514 176.320 175.800 0.010 0.000 1.118 98 F CA -1.756 56.260 58.000 0.026 0.000 1.037 98 F CB 0.794 39.823 39.000 0.049 0.000 1.276 98 F HN 0.440 nan 8.300 nan 0.000 0.446 99 E N 4.320 124.586 120.200 0.111 0.000 2.398 99 E HA 0.530 4.877 4.350 -0.004 0.000 0.263 99 E C -2.589 174.014 176.600 0.005 0.000 1.046 99 E CA -1.354 55.071 56.400 0.042 0.000 0.908 99 E CB -0.353 29.354 29.700 0.011 0.000 0.963 99 E HN 0.304 nan 8.360 nan 0.000 0.431 100 P HA 0.751 nan 4.420 nan 0.000 0.285 100 P C -0.043 177.250 177.300 -0.013 0.000 1.269 100 P CA 0.111 63.211 63.100 -0.002 0.000 0.844 100 P CB 1.671 33.382 31.700 0.019 0.000 1.094 101 G N 0.511 109.299 108.800 -0.019 0.000 2.931 101 G HA2 0.095 4.052 3.960 -0.004 0.000 0.675 101 G HA3 0.095 4.052 3.960 -0.004 0.000 0.675 101 G C -3.080 171.802 174.900 -0.031 0.000 1.339 101 G CA -1.080 44.010 45.100 -0.017 0.000 0.866 101 G HN 0.478 nan 8.290 nan 0.000 0.616 102 P HA 0.139 nan 4.420 nan 0.000 0.265 102 P C -1.792 175.487 177.300 -0.034 0.000 1.151 102 P CA 0.013 63.101 63.100 -0.020 0.000 0.755 102 P CB -0.145 31.557 31.700 0.003 0.000 0.756 103 P HA -0.185 nan 4.420 nan 0.000 0.266 103 P C -0.071 177.195 177.300 -0.058 0.000 1.126 103 P CA 1.003 64.066 63.100 -0.062 0.000 0.751 103 P CB 0.251 31.928 31.700 -0.037 0.000 0.719 104 D N 1.944 122.295 120.400 -0.083 0.000 2.437 104 D HA 0.054 4.692 4.640 -0.004 0.000 0.259 104 D C 1.005 177.268 176.300 -0.061 0.000 1.118 104 D CA -0.631 53.324 54.000 -0.074 0.000 1.017 104 D CB 0.947 41.686 40.800 -0.102 0.000 1.120 104 D HN 0.536 nan 8.370 nan 0.000 0.541 105 E N 0.254 120.426 120.200 -0.047 0.000 2.333 105 E HA -0.270 4.077 4.350 -0.004 0.000 0.200 105 E C 0.830 177.410 176.600 -0.034 0.000 1.010 105 E CA 1.189 57.569 56.400 -0.034 0.000 0.841 105 E CB -0.262 29.423 29.700 -0.025 0.000 0.757 105 E HN 0.374 nan 8.360 nan 0.000 0.508 106 N N 0.694 119.365 118.700 -0.048 0.000 2.278 106 N HA -0.003 4.735 4.740 -0.004 0.000 0.181 106 N C 1.973 177.461 175.510 -0.037 0.000 1.023 106 N CA 0.942 53.970 53.050 -0.036 0.000 0.862 106 N CB -0.082 38.378 38.487 -0.044 0.000 1.003 106 N HN 0.272 nan 8.380 nan 0.000 0.431 107 A N 1.806 124.585 122.820 -0.068 0.000 1.902 107 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 107 A C 2.207 179.771 177.584 -0.034 0.000 1.181 107 A CA 0.915 52.914 52.037 -0.062 0.000 0.623 107 A CB -0.646 18.293 19.000 -0.102 0.000 0.818 107 A HN 0.153 nan 8.150 nan 0.000 0.443 108 I N -0.678 119.874 120.570 -0.031 0.000 2.226 108 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 108 I C 2.617 178.727 176.117 -0.012 0.000 1.100 108 I CA 1.692 62.983 61.300 -0.016 0.000 1.374 108 I CB -0.265 37.725 38.000 -0.016 0.000 1.057 108 I HN 0.495 nan 8.210 nan 0.000 0.413 109 E N 1.138 121.329 120.200 -0.016 0.000 2.077 109 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 109 E C 2.379 178.972 176.600 -0.010 0.000 0.989 109 E CA 1.272 57.664 56.400 -0.014 0.000 0.800 109 E CB -0.022 29.669 29.700 -0.014 0.000 0.746 109 E HN 0.449 nan 8.360 nan 0.000 0.452 110 L N 0.409 121.628 121.223 -0.006 0.000 2.012 110 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 110 L C 2.707 179.579 176.870 0.004 0.000 1.073 110 L CA 1.335 56.175 54.840 -0.001 0.000 0.748 110 L CB -0.501 41.560 42.059 0.003 0.000 0.891 110 L HN 0.172 nan 8.230 nan 0.000 0.431 111 A N 0.172 122.996 122.820 0.007 0.000 1.865 111 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 111 A C 2.365 179.955 177.584 0.009 0.000 1.191 111 A CA 1.866 53.914 52.037 0.017 0.000 0.623 111 A CB -0.569 18.445 19.000 0.024 0.000 0.826 111 A HN 0.354 nan 8.150 nan 0.000 0.444 112 R N -0.839 119.660 120.500 -0.001 0.000 2.096 112 R HA -0.059 4.279 4.340 -0.004 0.000 0.235 112 R C 2.002 178.295 176.300 -0.012 0.000 1.127 112 R CA 1.339 57.434 56.100 -0.009 0.000 0.968 112 R CB -0.563 29.728 30.300 -0.015 0.000 0.861 112 R HN 0.400 nan 8.270 nan 0.000 0.440 113 V N 0.459 120.366 119.914 -0.013 0.000 2.358 113 V HA -0.186 3.931 4.120 -0.004 0.000 0.246 113 V C 2.298 178.387 176.094 -0.008 0.000 1.047 113 V CA 1.451 63.740 62.300 -0.018 0.000 1.035 113 V CB -0.180 31.628 31.823 -0.024 0.000 0.658 113 V HN 0.114 nan 8.190 nan 0.000 0.452 114 V N 0.275 120.191 119.914 0.004 0.000 2.358 114 V HA -0.269 3.848 4.120 -0.004 0.000 0.246 114 V C 2.409 178.513 176.094 0.016 0.000 1.047 114 V CA 2.291 64.601 62.300 0.016 0.000 1.035 114 V CB -0.642 31.196 31.823 0.026 0.000 0.658 114 V HN 0.692 nan 8.190 nan 0.000 0.452 115 D N 0.220 120.626 120.400 0.010 0.000 2.103 115 D HA -0.258 4.380 4.640 -0.004 0.000 0.190 115 D C 2.330 178.630 176.300 -0.000 0.000 0.997 115 D CA 1.786 55.788 54.000 0.003 0.000 0.833 115 D CB -0.026 40.771 40.800 -0.005 0.000 0.961 115 D HN 0.355 nan 8.370 nan 0.000 0.447 116 R N -0.085 120.412 120.500 -0.006 0.000 2.120 116 R HA -0.076 4.262 4.340 -0.004 0.000 0.234 116 R C 2.475 178.776 176.300 0.002 0.000 1.123 116 R CA 1.393 57.488 56.100 -0.008 0.000 0.975 116 R CB -0.073 30.216 30.300 -0.017 0.000 0.866 116 R HN 0.251 nan 8.270 nan 0.000 0.446 117 S N -0.197 115.508 115.700 0.008 0.000 2.528 117 S HA 0.073 4.541 4.470 -0.004 0.000 0.219 117 S C 1.815 176.444 174.600 0.048 0.000 0.985 117 S CA 0.227 58.440 58.200 0.022 0.000 0.914 117 S CB 0.040 63.249 63.200 0.015 0.000 0.776 117 S HN 0.177 nan 8.310 nan 0.000 0.526 118 L N 0.536 121.782 121.223 0.038 0.000 2.168 118 L HA 0.257 4.595 4.340 -0.004 0.000 0.203 118 L C 2.977 179.862 176.870 0.025 0.000 1.078 118 L CA 0.712 55.577 54.840 0.041 0.000 0.780 118 L CB -0.286 41.789 42.059 0.028 0.000 0.939 118 L HN 0.257 nan 8.230 nan 0.000 0.451 119 R N 0.303 120.810 120.500 0.013 0.000 2.062 119 R HA -0.116 4.222 4.340 -0.004 0.000 0.226 119 R C 1.609 177.916 176.300 0.011 0.000 1.125 119 R CA 1.534 57.635 56.100 0.002 0.000 0.966 119 R CB 0.053 30.348 30.300 -0.009 0.000 0.861 119 R HN 0.241 nan 8.270 nan 0.000 0.433 120 D N -0.060 120.351 120.400 0.017 0.000 2.277 120 D HA -0.083 4.555 4.640 -0.004 0.000 0.208 120 D C 1.702 178.033 176.300 0.051 0.000 0.962 120 D CA 1.303 55.317 54.000 0.023 0.000 0.865 120 D CB 0.141 40.949 40.800 0.013 0.000 0.939 120 D HN 0.310 nan 8.370 nan 0.000 0.510 121 S N 0.048 115.794 115.700 0.077 0.000 2.527 121 S HA -0.039 4.429 4.470 -0.004 0.000 0.222 121 S C 1.017 175.718 174.600 0.169 0.000 0.985 121 S CA -0.056 58.236 58.200 0.154 0.000 0.921 121 S CB 0.094 63.422 63.200 0.213 0.000 0.772 121 S HN -0.113 nan 8.310 nan 0.000 0.529 122 K N 0.517 120.952 120.400 0.059 0.000 3.071 122 K HA -0.205 4.113 4.320 -0.004 0.000 0.262 122 K C 1.033 177.531 176.600 -0.169 0.000 0.977 122 K CA 0.708 56.980 56.287 -0.026 0.000 0.721 122 K CB -2.120 30.372 32.500 -0.012 0.000 1.293 122 K HN 0.653 nan 8.250 nan 0.000 0.475 123 A N -0.206 122.551 122.820 -0.106 0.000 1.930 123 A HA -0.078 4.240 4.320 -0.004 0.000 0.217 123 A C 1.040 178.483 177.584 -0.234 0.000 1.175 123 A CA 1.022 52.918 52.037 -0.236 0.000 0.627 123 A CB 0.089 19.134 19.000 0.075 0.000 0.815 123 A HN 0.294 nan 8.150 nan 0.000 0.443 124 L N 0.310 121.452 121.223 -0.135 0.000 2.287 124 L HA 0.472 4.810 4.340 -0.004 0.000 0.287 124 L C -1.178 175.625 176.870 -0.111 0.000 1.022 124 L CA -0.685 54.074 54.840 -0.135 0.000 0.814 124 L CB 1.367 43.368 42.059 -0.096 0.000 1.217 124 L HN 0.070 nan 8.230 nan 0.000 0.420 125 D N 4.479 124.807 120.400 -0.120 0.000 2.374 125 D HA 0.144 4.782 4.640 -0.004 0.000 0.240 125 D C 1.090 177.360 176.300 -0.049 0.000 1.229 125 D CA 0.168 54.119 54.000 -0.082 0.000 0.895 125 D CB 0.701 41.450 40.800 -0.085 0.000 1.046 125 D HN 0.648 nan 8.370 nan 0.000 0.498 126 L N 2.382 123.587 121.223 -0.030 0.000 2.291 126 L HA -0.112 4.225 4.340 -0.004 0.000 0.214 126 L C 2.401 179.275 176.870 0.008 0.000 1.120 126 L CA 1.141 55.977 54.840 -0.007 0.000 0.799 126 L CB -0.439 41.619 42.059 -0.002 0.000 0.925 126 L HN 0.441 nan 8.230 nan 0.000 0.446 127 T N -3.606 110.948 114.554 0.000 0.000 3.035 127 T HA -0.158 4.190 4.350 -0.004 0.000 0.268 127 T C 1.597 176.303 174.700 0.012 0.000 1.109 127 T CA 0.681 62.785 62.100 0.007 0.000 1.119 127 T CB -0.133 68.736 68.868 0.001 0.000 0.900 127 T HN 0.186 nan 8.240 nan 0.000 0.503 128 K N 0.343 120.746 120.400 0.006 0.000 2.469 128 K HA 0.389 4.706 4.320 -0.004 0.000 0.201 128 K C 0.585 177.213 176.600 0.046 0.000 1.028 128 K CA -0.084 56.211 56.287 0.012 0.000 1.170 128 K CB 0.009 32.499 32.500 -0.017 0.000 0.874 128 K HN 0.378 nan 8.250 nan 0.000 0.507 129 L N 0.638 121.906 121.223 0.076 0.000 2.959 129 L HA 0.181 4.519 4.340 -0.004 0.000 0.259 129 L C -0.421 176.556 176.870 0.179 0.000 1.185 129 L CA -0.305 54.642 54.840 0.177 0.000 0.998 129 L CB 1.257 43.410 42.059 0.157 0.000 1.337 129 L HN -0.165 nan 8.230 nan 0.000 0.555 130 V N 0.882 120.847 119.914 0.085 0.000 2.488 130 V HA 0.169 4.286 4.120 -0.004 0.000 0.277 130 V C 1.104 177.200 176.094 0.003 0.000 1.046 130 V CA 0.043 62.357 62.300 0.023 0.000 0.986 130 V CB 1.468 33.296 31.823 0.008 0.000 0.989 130 V HN 0.187 nan 8.190 nan 0.000 0.475 131 I N 3.042 123.565 120.570 -0.077 0.000 3.716 131 I HA 0.223 4.390 4.170 -0.004 0.000 0.229 131 I C 1.403 177.479 176.117 -0.069 0.000 1.022 131 I CA 0.724 61.965 61.300 -0.100 0.000 1.503 131 I CB -0.217 37.641 38.000 -0.237 0.000 1.378 131 I HN 0.666 nan 8.210 nan 0.000 0.449 132 E N 3.042 123.189 120.200 -0.088 0.000 2.130 132 E HA 0.364 4.711 4.350 -0.004 0.000 0.284 132 E C -2.541 174.027 176.600 -0.053 0.000 1.018 132 E CA -2.300 54.063 56.400 -0.061 0.000 0.817 132 E CB -0.505 29.157 29.700 -0.064 0.000 1.078 132 E HN 0.122 nan 8.360 nan 0.000 0.396 133 P HA 0.148 nan 4.420 nan 0.000 0.262 133 P C 1.288 178.571 177.300 -0.029 0.000 1.182 133 P CA 1.756 64.840 63.100 -0.027 0.000 0.761 133 P CB 1.106 32.796 31.700 -0.016 0.000 0.795 134 G N 1.514 110.297 108.800 -0.029 0.000 2.353 134 G HA2 -0.429 3.529 3.960 -0.004 0.000 0.258 134 G HA3 -0.429 3.529 3.960 -0.004 0.000 0.258 134 G C 1.264 176.139 174.900 -0.041 0.000 1.013 134 G CA 1.099 46.182 45.100 -0.028 0.000 0.622 134 G HN 0.800 nan 8.290 nan 0.000 0.535 135 K N -0.536 119.834 120.400 -0.051 0.000 2.190 135 K HA 0.700 5.018 4.320 -0.004 0.000 0.202 135 K C 1.360 177.909 176.600 -0.085 0.000 1.045 135 K CA 2.106 58.357 56.287 -0.061 0.000 0.976 135 K CB -0.094 32.373 32.500 -0.055 0.000 0.849 135 K HN 2.092 nan 8.250 nan 0.000 0.468 136 S N -0.538 115.100 115.700 -0.103 0.000 2.566 136 S HA 0.602 5.070 4.470 -0.004 0.000 0.273 136 S C -0.550 173.945 174.600 -0.174 0.000 1.157 136 S CA -0.120 57.991 58.200 -0.149 0.000 0.938 136 S CB 0.861 63.956 63.200 -0.176 0.000 1.087 136 S HN 1.094 nan 8.310 nan 0.000 0.474 137 V N -0.793 119.010 119.914 -0.184 0.000 3.141 137 V HA 0.806 4.923 4.120 -0.004 0.000 0.312 137 V C -1.183 174.806 176.094 -0.175 0.000 1.157 137 V CA -1.538 60.669 62.300 -0.155 0.000 1.041 137 V CB 0.847 32.636 31.823 -0.056 0.000 1.071 137 V HN 0.980 nan 8.190 nan 0.000 0.441 138 W N 0.309 121.593 121.300 -0.028 0.000 2.272 138 W HA 0.610 5.270 4.660 -0.000 0.000 0.318 138 W C 0.333 176.822 176.519 -0.050 0.000 1.255 138 W CA 0.027 57.361 57.345 -0.019 0.000 1.200 138 W CB 1.418 30.870 29.460 -0.013 0.000 1.170 138 W HN 0.608 nan 8.180 nan 0.000 0.549 139 T N 3.263 117.963 114.554 0.244 0.000 2.758 139 T HA 0.319 4.667 4.350 -0.004 0.000 0.285 139 T C -0.506 174.203 174.700 0.016 0.000 0.981 139 T CA -0.597 61.511 62.100 0.014 0.000 0.965 139 T CB 0.766 69.559 68.868 -0.125 0.000 0.927 139 T HN 0.052 nan 8.240 nan 0.000 0.448 140 V N 4.686 124.550 119.914 -0.083 0.000 2.334 140 V HA 0.267 4.385 4.120 -0.004 0.000 0.267 140 V C -0.609 175.425 176.094 -0.100 0.000 1.040 140 V CA -0.993 61.287 62.300 -0.033 0.000 0.866 140 V CB 0.108 31.910 31.823 -0.035 0.000 1.019 140 V HN 0.839 nan 8.190 nan 0.000 0.468 141 W N 5.643 126.980 121.300 0.061 0.000 2.358 141 W HA 0.530 5.187 4.660 -0.005 0.000 0.307 141 W C -0.195 176.352 176.519 0.047 0.000 1.203 141 W CA -0.467 56.914 57.345 0.061 0.000 1.279 141 W CB 0.908 30.406 29.460 0.063 0.000 1.264 141 W HN 0.352 nan 8.180 nan 0.000 0.474 142 L N 5.518 126.883 121.223 0.236 0.000 2.272 142 L HA 0.439 4.777 4.340 -0.004 0.000 0.289 142 L C -0.695 176.301 176.870 0.210 0.000 1.032 142 L CA -0.259 54.686 54.840 0.175 0.000 0.810 142 L CB 0.621 42.743 42.059 0.105 0.000 1.205 142 L HN 0.298 nan 8.230 nan 0.000 0.422 143 D N 5.026 125.541 120.400 0.192 0.000 2.481 143 D HA 0.339 4.977 4.640 -0.004 0.000 0.246 143 D C -1.002 175.445 176.300 0.244 0.000 1.109 143 D CA -0.130 54.008 54.000 0.231 0.000 0.845 143 D CB 2.446 43.357 40.800 0.186 0.000 1.160 143 D HN 0.231 nan 8.370 nan 0.000 0.534 144 V N 3.468 123.560 119.914 0.297 0.000 2.384 144 V HA 0.258 4.375 4.120 -0.004 0.000 0.287 144 V C -0.924 175.393 176.094 0.371 0.000 1.020 144 V CA -0.620 61.835 62.300 0.258 0.000 0.850 144 V CB 0.936 32.842 31.823 0.138 0.000 0.987 144 V HN 0.383 nan 8.190 nan 0.000 0.436 145 Y N 3.325 123.651 120.300 0.045 0.000 2.328 145 Y HA 0.517 5.065 4.550 -0.004 0.000 0.333 145 Y C 0.083 176.012 175.900 0.048 0.000 0.958 145 Y CA -1.026 57.105 58.100 0.050 0.000 1.167 145 Y CB 2.116 40.608 38.460 0.053 0.000 1.151 145 Y HN 0.391 nan 8.280 nan 0.000 0.470 146 V N 6.341 126.318 119.914 0.105 0.000 2.408 146 V HA 0.123 4.241 4.120 -0.004 0.000 0.267 146 V C 0.780 176.960 176.094 0.143 0.000 1.047 146 V CA -0.015 62.348 62.300 0.105 0.000 0.937 146 V CB 0.673 32.559 31.823 0.105 0.000 0.999 146 V HN 0.810 nan 8.190 nan 0.000 0.472 147 L N 2.077 123.373 121.223 0.120 0.000 2.408 147 L HA 0.428 4.766 4.340 -0.004 0.000 0.215 147 L C 0.266 177.206 176.870 0.116 0.000 1.081 147 L CA 0.562 55.475 54.840 0.121 0.000 0.840 147 L CB 0.288 42.399 42.059 0.087 0.000 1.002 147 L HN 0.543 nan 8.230 nan 0.000 0.468 148 D N -1.022 119.439 120.400 0.102 0.000 2.855 148 D HA 0.184 4.822 4.640 -0.004 0.000 0.241 148 D C -1.593 174.774 176.300 0.113 0.000 1.277 148 D CA -0.448 53.613 54.000 0.102 0.000 0.918 148 D CB 1.409 42.243 40.800 0.056 0.000 1.462 148 D HN -0.099 nan 8.370 nan 0.000 0.559 149 Y N 2.137 122.467 120.300 0.050 0.000 2.535 149 Y HA 0.452 5.000 4.550 -0.004 0.000 0.349 149 Y C 1.277 177.177 175.900 -0.000 0.000 0.992 149 Y CA -0.017 58.097 58.100 0.023 0.000 1.248 149 Y CB 1.046 39.472 38.460 -0.057 0.000 1.124 149 Y HN 0.553 nan 8.280 nan 0.000 0.520 150 G N 2.761 111.561 108.800 0.000 0.000 3.159 150 G HA2 0.429 4.387 3.960 -0.004 0.000 0.232 150 G HA3 0.429 4.387 3.960 -0.004 0.000 0.232 150 G C 0.383 175.292 174.900 0.016 0.000 1.116 150 G CA 0.196 45.319 45.100 0.040 0.000 0.767 150 G HN 1.112 nan 8.290 nan 0.000 0.547 151 G N 0.243 108.998 108.800 -0.074 0.000 2.663 151 G HA2 0.183 4.141 3.960 -0.004 0.000 0.686 151 G HA3 0.183 4.141 3.960 -0.004 0.000 0.686 151 G C -0.052 174.766 174.900 -0.137 0.000 1.246 151 G CA 0.077 45.159 45.100 -0.030 0.000 0.795 151 G HN 1.270 nan 8.290 nan 0.000 0.627 152 N N -1.229 117.423 118.700 -0.081 0.000 2.688 152 N HA -0.169 4.569 4.740 -0.004 0.000 0.258 152 N C 1.356 176.800 175.510 -0.110 0.000 1.016 152 N CA 1.667 54.678 53.050 -0.065 0.000 0.747 152 N CB -0.866 37.599 38.487 -0.037 0.000 0.895 152 N HN 1.445 nan 8.380 nan 0.000 0.543 153 V N 0.454 120.248 119.914 -0.199 0.000 2.427 153 V HA -0.195 3.923 4.120 -0.004 0.000 0.248 153 V C 2.341 178.388 176.094 -0.077 0.000 1.051 153 V CA 1.586 63.759 62.300 -0.212 0.000 1.048 153 V CB -0.501 31.126 31.823 -0.327 0.000 0.666 153 V HN 0.584 nan 8.190 nan 0.000 0.456 154 L N 0.858 122.058 121.223 -0.038 0.000 2.013 154 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 154 L C 2.050 178.931 176.870 0.017 0.000 1.073 154 L CA 2.265 57.103 54.840 -0.004 0.000 0.753 154 L CB -0.950 41.110 42.059 0.002 0.000 0.890 154 L HN 0.325 nan 8.230 nan 0.000 0.432 155 D N -0.228 120.196 120.400 0.040 0.000 2.117 155 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 155 D C 2.191 178.521 176.300 0.050 0.000 0.987 155 D CA 1.521 55.570 54.000 0.081 0.000 0.829 155 D CB -0.321 40.585 40.800 0.176 0.000 0.961 155 D HN 0.513 nan 8.370 nan 0.000 0.460 156 A N 0.050 122.886 122.820 0.026 0.000 2.015 156 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 156 A C 2.397 179.979 177.584 -0.002 0.000 1.163 156 A CA 0.901 52.939 52.037 0.002 0.000 0.646 156 A CB -0.718 18.270 19.000 -0.021 0.000 0.806 156 A HN 0.326 nan 8.150 nan 0.000 0.448 157 C N -1.439 117.864 119.300 0.004 0.000 2.476 157 C HA -0.049 4.409 4.460 -0.004 0.000 0.278 157 C C 2.991 177.997 174.990 0.027 0.000 1.274 157 C CA 1.412 60.441 59.018 0.018 0.000 1.713 157 C CB -1.351 26.400 27.740 0.018 0.000 2.039 157 C HN 0.626 nan 8.230 nan 0.000 0.484 158 T N 1.947 116.518 114.554 0.029 0.000 2.653 158 T HA -0.191 4.157 4.350 -0.004 0.000 0.268 158 T C 1.680 176.400 174.700 0.033 0.000 1.035 158 T CA 1.550 63.672 62.100 0.037 0.000 1.154 158 T CB -0.386 68.507 68.868 0.043 0.000 0.862 158 T HN 0.459 nan 8.240 nan 0.000 0.441 159 L N 0.585 121.817 121.223 0.014 0.000 2.005 159 L HA -0.063 4.275 4.340 -0.004 0.000 0.207 159 L C 3.135 180.004 176.870 -0.001 0.000 1.072 159 L CA 1.324 56.159 54.840 -0.008 0.000 0.744 159 L CB -0.830 41.204 42.059 -0.043 0.000 0.895 159 L HN 0.242 nan 8.230 nan 0.000 0.433 160 A N -0.448 122.372 122.820 0.000 0.000 1.948 160 A HA -0.217 4.100 4.320 -0.004 0.000 0.220 160 A C 2.501 180.109 177.584 0.039 0.000 1.177 160 A CA 2.269 54.313 52.037 0.011 0.000 0.636 160 A CB -0.603 18.405 19.000 0.014 0.000 0.815 160 A HN 0.416 nan 8.150 nan 0.000 0.449 161 S N -0.600 115.130 115.700 0.049 0.000 2.338 161 S HA -0.116 4.351 4.470 -0.004 0.000 0.218 161 S C 1.927 176.576 174.600 0.081 0.000 1.032 161 S CA 1.320 59.558 58.200 0.064 0.000 0.999 161 S CB -0.632 62.605 63.200 0.061 0.000 0.905 161 S HN 0.334 nan 8.310 nan 0.000 0.439 162 V N 2.309 122.278 119.914 0.093 0.000 2.324 162 V HA -0.285 3.832 4.120 -0.004 0.000 0.250 162 V C 2.637 178.851 176.094 0.201 0.000 1.060 162 V CA 1.910 64.303 62.300 0.156 0.000 1.042 162 V CB -1.239 30.660 31.823 0.126 0.000 0.650 162 V HN 0.550 nan 8.190 nan 0.000 0.450 163 A N -0.280 122.604 122.820 0.106 0.000 1.877 163 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 163 A C 2.440 180.093 177.584 0.115 0.000 1.186 163 A CA 2.142 54.235 52.037 0.093 0.000 0.620 163 A CB -0.838 18.179 19.000 0.028 0.000 0.822 163 A HN 0.598 nan 8.150 nan 0.000 0.443 164 A N -0.234 122.637 122.820 0.086 0.000 1.908 164 A HA -0.075 4.243 4.320 -0.004 0.000 0.218 164 A C 2.183 179.803 177.584 0.059 0.000 1.181 164 A CA 1.585 53.664 52.037 0.070 0.000 0.627 164 A CB -0.654 18.383 19.000 0.062 0.000 0.818 164 A HN 0.479 nan 8.150 nan 0.000 0.445 165 L N -2.472 118.789 121.223 0.064 0.000 2.046 165 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 165 L C 2.529 179.363 176.870 -0.061 0.000 1.077 165 L CA 1.424 56.258 54.840 -0.010 0.000 0.747 165 L CB -0.604 41.440 42.059 -0.025 0.000 0.896 165 L HN 0.453 nan 8.230 nan 0.000 0.432 166 Y N -0.500 119.787 120.300 -0.022 0.000 2.352 166 Y HA -0.179 4.369 4.550 -0.003 0.000 0.292 166 Y C 2.485 178.367 175.900 -0.029 0.000 1.136 166 Y CA 1.293 59.378 58.100 -0.024 0.000 1.227 166 Y CB -0.270 38.187 38.460 -0.005 0.000 0.991 166 Y HN 0.264 nan 8.280 nan 0.000 0.545 167 N N -0.272 118.492 118.700 0.106 0.000 2.463 167 N HA -0.062 4.676 4.740 -0.004 0.000 0.181 167 N C -0.244 175.255 175.510 -0.020 0.000 1.078 167 N CA 0.298 53.376 53.050 0.048 0.000 0.902 167 N CB 0.152 38.673 38.487 0.056 0.000 0.970 167 N HN 0.120 nan 8.380 nan 0.000 0.451 168 T N 1.596 116.114 114.554 -0.061 0.000 2.870 168 T HA 0.119 4.467 4.350 -0.004 0.000 0.300 168 T C -0.037 174.543 174.700 -0.199 0.000 0.989 168 T CA 0.230 62.256 62.100 -0.123 0.000 1.139 168 T CB 1.137 69.919 68.868 -0.142 0.000 0.920 168 T HN -0.015 nan 8.240 nan 0.000 0.537 169 K N 2.589 122.829 120.400 -0.267 0.000 2.213 169 K HA 0.499 4.816 4.320 -0.004 0.000 0.270 169 K C -0.541 175.644 176.600 -0.691 0.000 1.002 169 K CA -0.473 55.556 56.287 -0.430 0.000 0.868 169 K CB 1.196 33.427 32.500 -0.449 0.000 1.093 169 K HN 0.338 nan 8.250 nan 0.000 0.454 170 V N 4.190 123.737 119.914 -0.611 0.000 2.686 170 V HA 0.316 4.433 4.120 -0.004 0.000 0.295 170 V C -0.277 175.448 176.094 -0.614 0.000 1.057 170 V CA -0.591 61.321 62.300 -0.648 0.000 1.012 170 V CB 0.377 31.924 31.823 -0.459 0.000 1.006 170 V HN 0.574 nan 8.190 nan 0.000 0.477 171 Y N 0.791 121.029 120.300 -0.104 0.000 2.631 171 Y HA 0.633 5.180 4.550 -0.005 0.000 0.328 171 Y C 0.750 176.740 175.900 0.151 0.000 1.118 171 Y CA -0.857 57.274 58.100 0.051 0.000 1.206 171 Y CB 0.880 39.392 38.460 0.086 0.000 1.337 171 Y HN 0.607 nan 8.280 nan 0.000 0.515 172 K N 0.255 120.849 120.400 0.323 0.000 2.382 172 K HA 0.522 4.840 4.320 -0.004 0.000 0.275 172 K C -0.782 175.952 176.600 0.222 0.000 1.009 172 K CA -0.391 56.025 56.287 0.215 0.000 0.970 172 K CB -0.231 32.356 32.500 0.146 0.000 0.934 172 K HN 0.541 nan 8.250 nan 0.000 0.479 173 V N 0.729 120.741 119.914 0.165 0.000 2.250 173 V HA 0.520 4.638 4.120 -0.004 0.000 0.268 173 V C 0.485 176.605 176.094 0.045 0.000 1.043 173 V CA -0.677 61.688 62.300 0.108 0.000 0.814 173 V CB 0.100 31.974 31.823 0.085 0.000 1.072 173 V HN 0.952 nan 8.190 nan 0.000 0.451 174 E N 2.250 122.472 120.200 0.036 0.000 2.220 174 E HA 0.536 4.884 4.350 -0.004 0.000 0.272 174 E C 0.350 176.947 176.600 -0.004 0.000 1.099 174 E CA 0.523 56.934 56.400 0.017 0.000 0.907 174 E CB 0.468 30.178 29.700 0.017 0.000 1.022 174 E HN 1.091 nan 8.360 nan 0.000 0.428 181 S N 0.215 115.897 115.700 -0.031 0.000 2.570 181 S HA 0.854 5.322 4.470 -0.004 0.000 0.286 181 S C -0.486 174.114 174.600 0.001 0.000 1.099 181 S CA -0.169 58.021 58.200 -0.017 0.000 0.913 181 S CB 1.589 64.784 63.200 -0.010 0.000 1.085 181 S HN 1.621 nan 8.310 nan 0.000 0.480 182 V N 2.601 122.528 119.914 0.022 0.000 2.567 182 V HA 0.510 4.628 4.120 -0.004 0.000 0.289 182 V C 0.323 176.442 176.094 0.042 0.000 1.049 182 V CA -1.007 61.342 62.300 0.081 0.000 0.969 182 V CB 1.433 33.341 31.823 0.142 0.000 0.995 182 V HN 0.898 nan 8.190 nan 0.000 0.471 183 N N 2.860 121.598 118.700 0.062 0.000 2.564 183 N HA 0.262 5.000 4.740 -0.004 0.000 0.248 183 N C 0.063 175.510 175.510 -0.105 0.000 0.986 183 N CA -0.563 52.486 53.050 -0.003 0.000 0.921 183 N CB 1.043 39.550 38.487 0.034 0.000 1.136 183 N HN 0.642 nan 8.380 nan 0.000 0.509 184 K N 2.080 122.304 120.400 -0.293 0.000 2.627 184 K HA 0.051 4.369 4.320 -0.004 0.000 0.212 184 K C 0.225 176.513 176.600 -0.519 0.000 1.041 184 K CA 0.045 55.860 56.287 -0.786 0.000 1.205 184 K CB -0.033 32.059 32.500 -0.681 0.000 0.936 184 K HN 0.588 nan 8.250 nan 0.000 0.489 185 N N -1.656 116.952 118.700 -0.153 0.000 2.036 185 N HA -0.042 4.696 4.740 -0.004 0.000 0.228 185 N C -0.361 175.207 175.510 0.097 0.000 1.368 185 N CA -0.066 52.991 53.050 0.011 0.000 0.846 185 N CB 0.116 38.594 38.487 -0.015 0.000 1.145 185 N HN 0.037 nan 8.380 nan 0.000 0.502 186 E N 1.078 121.356 120.200 0.130 0.000 2.028 186 E HA 0.514 4.861 4.350 -0.004 0.000 0.266 186 E C -0.578 176.161 176.600 0.231 0.000 0.962 186 E CA -0.765 55.720 56.400 0.142 0.000 0.784 186 E CB 0.681 30.440 29.700 0.098 0.000 1.114 186 E HN 0.203 nan 8.360 nan 0.000 0.414 187 V N 3.783 123.806 119.914 0.181 0.000 2.439 187 V HA 0.005 4.122 4.120 -0.004 0.000 0.271 187 V C 1.575 177.674 176.094 0.008 0.000 1.040 187 V CA -0.038 62.303 62.300 0.067 0.000 1.002 187 V CB 0.992 32.810 31.823 -0.008 0.000 1.000 187 V HN 0.732 nan 8.190 nan 0.000 0.477 188 V N 4.475 124.376 119.914 -0.022 0.000 2.446 188 V HA 0.310 4.428 4.120 -0.004 0.000 0.244 188 V C 1.262 177.327 176.094 -0.048 0.000 1.039 188 V CA 1.978 64.273 62.300 -0.008 0.000 1.045 188 V CB 0.085 31.931 31.823 0.039 0.000 0.681 188 V HN 1.069 nan 8.190 nan 0.000 0.459 189 G N -1.115 107.619 108.800 -0.111 0.000 2.435 189 G HA2 0.315 4.273 3.960 -0.004 0.000 0.228 189 G HA3 0.315 4.273 3.960 -0.004 0.000 0.228 189 G C -1.456 173.343 174.900 -0.169 0.000 1.198 189 G CA -0.630 44.403 45.100 -0.112 0.000 0.948 189 G HN 0.032 nan 8.290 nan 0.000 0.487 190 K N -0.649 119.659 120.400 -0.154 0.000 2.346 190 K HA 0.642 4.960 4.320 -0.004 0.000 0.238 190 K C -1.011 175.459 176.600 -0.216 0.000 1.039 190 K CA -0.948 55.227 56.287 -0.185 0.000 0.861 190 K CB 2.251 34.666 32.500 -0.142 0.000 1.278 190 K HN 0.216 nan 8.250 nan 0.000 0.460 191 L N 3.094 124.166 121.223 -0.252 0.000 2.485 191 L HA 0.082 4.420 4.340 -0.004 0.000 0.275 191 L C -1.879 174.847 176.870 -0.241 0.000 1.207 191 L CA -1.279 53.404 54.840 -0.261 0.000 0.855 191 L CB -0.198 41.695 42.059 -0.275 0.000 1.114 191 L HN 0.397 nan 8.230 nan 0.000 0.485 192 P HA 0.101 nan 4.420 nan 0.000 0.249 192 P C -0.888 176.291 177.300 -0.201 0.000 1.737 192 P CA 0.066 63.070 63.100 -0.160 0.000 1.128 192 P CB -0.236 31.401 31.700 -0.105 0.000 1.942 193 L N 3.015 124.076 121.223 -0.270 0.000 2.272 193 L HA 0.304 4.642 4.340 -0.004 0.000 0.289 193 L C 1.650 178.379 176.870 -0.236 0.000 1.032 193 L CA -0.582 54.064 54.840 -0.324 0.000 0.810 193 L CB 0.919 42.593 42.059 -0.641 0.000 1.205 193 L HN 0.056 nan 8.230 nan 0.000 0.422 194 N N 2.253 120.756 118.700 -0.329 0.000 2.171 194 N HA -0.053 4.685 4.740 -0.004 0.000 0.184 194 N C -0.690 174.662 175.510 -0.263 0.000 1.021 194 N CA 1.165 53.966 53.050 -0.416 0.000 0.854 194 N CB 0.234 38.261 38.487 -0.768 0.000 0.994 194 N HN 0.562 nan 8.380 nan 0.000 0.426 195 Y N -2.916 117.466 120.300 0.137 0.000 2.732 195 Y HA 0.483 5.031 4.550 -0.003 0.000 0.342 195 Y C -3.013 173.030 175.900 0.238 0.000 1.203 195 Y CA -2.541 55.670 58.100 0.186 0.000 1.092 195 Y CB 0.004 38.523 38.460 0.098 0.000 1.345 195 Y HN -0.194 nan 8.280 nan 0.000 0.458 196 P HA 0.429 nan 4.420 nan 0.000 0.274 196 P C -0.957 176.496 177.300 0.255 0.000 1.256 196 P CA -0.252 63.005 63.100 0.261 0.000 0.795 196 P CB 2.137 33.826 31.700 -0.018 0.000 1.038 197 V N 0.647 120.671 119.914 0.183 0.000 2.841 197 V HA 0.373 4.491 4.120 -0.004 0.000 0.310 197 V C 0.010 176.164 176.094 0.101 0.000 1.090 197 V CA -0.742 61.648 62.300 0.151 0.000 0.930 197 V CB 2.372 34.296 31.823 0.169 0.000 1.014 197 V HN 0.496 nan 8.190 nan 0.000 0.425 198 V N 1.297 121.274 119.914 0.105 0.000 2.769 198 V HA 0.815 4.933 4.120 -0.004 0.000 0.312 198 V C -0.280 175.895 176.094 0.135 0.000 1.061 198 V CA -0.392 61.962 62.300 0.091 0.000 0.931 198 V CB 1.950 33.806 31.823 0.056 0.000 1.010 198 V HN 0.779 nan 8.190 nan 0.000 0.433 199 T N 5.069 119.691 114.554 0.114 0.000 2.779 199 T HA 0.742 5.089 4.350 -0.004 0.000 0.280 199 T C -0.635 174.182 174.700 0.196 0.000 0.987 199 T CA 0.022 62.202 62.100 0.134 0.000 0.966 199 T CB 1.078 69.991 68.868 0.075 0.000 0.933 199 T HN 0.581 nan 8.240 nan 0.000 0.442 200 I N 2.620 123.356 120.570 0.276 0.000 2.389 200 I HA 0.339 4.506 4.170 -0.004 0.000 0.288 200 I C 0.171 176.457 176.117 0.281 0.000 0.999 200 I CA -0.068 61.436 61.300 0.341 0.000 1.129 200 I CB 1.899 40.139 38.000 0.399 0.000 1.288 200 I HN 0.490 nan 8.210 nan 0.000 0.444 201 S N 5.012 120.829 115.700 0.194 0.000 2.442 201 S HA 0.637 5.104 4.470 -0.004 0.000 0.297 201 S C -0.418 174.231 174.600 0.082 0.000 1.131 201 S CA -0.604 57.661 58.200 0.108 0.000 1.092 201 S CB 1.288 64.517 63.200 0.048 0.000 0.998 201 S HN 0.279 nan 8.310 nan 0.000 0.478 202 V N 2.936 122.919 119.914 0.114 0.000 2.409 202 V HA 0.696 4.814 4.120 -0.004 0.000 0.291 202 V C 0.123 176.253 176.094 0.060 0.000 1.020 202 V CA -0.803 61.550 62.300 0.088 0.000 0.848 202 V CB 1.272 33.191 31.823 0.160 0.000 0.990 202 V HN 0.943 nan 8.190 nan 0.000 0.430 203 A N 4.272 127.109 122.820 0.028 0.000 2.292 203 A HA 0.715 5.033 4.320 -0.004 0.000 0.319 203 A C -0.099 177.516 177.584 0.051 0.000 1.206 203 A CA -0.691 51.369 52.037 0.039 0.000 0.835 203 A CB 0.761 19.785 19.000 0.039 0.000 1.164 203 A HN 0.876 nan 8.150 nan 0.000 0.505 204 K N 2.636 123.073 120.400 0.062 0.000 2.263 204 K HA 0.464 4.782 4.320 -0.004 0.000 0.282 204 K C -1.315 175.347 176.600 0.103 0.000 1.089 204 K CA -0.014 56.317 56.287 0.073 0.000 0.907 204 K CB 0.487 33.019 32.500 0.054 0.000 1.148 204 K HN 0.308 nan 8.250 nan 0.000 0.470 205 V N 5.128 125.143 119.914 0.167 0.000 2.384 205 V HA 0.214 4.332 4.120 -0.004 0.000 0.287 205 V C 0.532 176.778 176.094 0.254 0.000 1.020 205 V CA -0.400 62.040 62.300 0.232 0.000 0.850 205 V CB 0.681 32.742 31.823 0.396 0.000 0.987 205 V HN 1.138 nan 8.190 nan 0.000 0.436 206 D N 3.552 124.046 120.400 0.157 0.000 4.072 206 D HA -0.318 4.320 4.640 -0.004 0.000 0.146 206 D C 1.507 177.813 176.300 0.011 0.000 0.777 206 D CA 2.454 56.516 54.000 0.104 0.000 1.099 206 D CB -0.295 40.620 40.800 0.190 0.000 0.497 206 D HN 0.793 nan 8.370 nan 0.000 0.483 207 K N -0.639 119.678 120.400 -0.138 0.000 2.358 207 K HA 0.170 4.488 4.320 -0.004 0.000 0.200 207 K C 0.089 176.475 176.600 -0.356 0.000 1.030 207 K CA -0.188 55.921 56.287 -0.296 0.000 1.097 207 K CB 0.245 32.492 32.500 -0.421 0.000 0.862 207 K HN 0.396 nan 8.250 nan 0.000 0.534 208 Y N 1.377 121.716 120.300 0.065 0.000 2.403 208 Y HA 0.436 4.984 4.550 -0.004 0.000 0.323 208 Y C 0.100 175.985 175.900 -0.025 0.000 1.226 208 Y CA -1.179 56.929 58.100 0.013 0.000 1.235 208 Y CB 1.155 39.624 38.460 0.014 0.000 1.248 208 Y HN -0.172 nan 8.280 nan 0.000 0.489 209 L N 2.262 123.539 121.223 0.090 0.000 2.329 209 L HA 0.719 5.057 4.340 -0.004 0.000 0.279 209 L C -1.127 175.697 176.870 -0.077 0.000 1.014 209 L CA -1.012 53.838 54.840 0.016 0.000 0.814 209 L CB 1.748 43.819 42.059 0.021 0.000 1.257 209 L HN 0.328 nan 8.230 nan 0.000 0.424 210 V N 3.336 123.192 119.914 -0.097 0.000 2.623 210 V HA 0.332 4.449 4.120 -0.004 0.000 0.304 210 V C -0.170 175.849 176.094 -0.126 0.000 1.054 210 V CA -0.654 61.534 62.300 -0.185 0.000 0.882 210 V CB 2.496 34.155 31.823 -0.273 0.000 1.002 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 3.934 123.756 119.914 -0.154 0.000 2.530 211 V HA 0.323 4.441 4.120 -0.004 0.000 0.282 211 V C 0.381 176.273 176.094 -0.338 0.000 1.048 211 V CA 0.036 62.222 62.300 -0.189 0.000 0.997 211 V CB 1.081 32.804 31.823 -0.167 0.000 0.987 211 V HN 1.140 nan 8.190 nan 0.000 0.477 212 D N 4.199 124.368 120.400 -0.386 0.000 3.357 212 D HA -0.118 4.520 4.640 -0.004 0.000 0.238 212 D C -2.341 173.832 176.300 -0.213 0.000 1.126 212 D CA -0.079 53.665 54.000 -0.427 0.000 0.984 212 D CB 0.018 40.253 40.800 -0.942 0.000 0.925 212 D HN 0.412 nan 8.370 nan 0.000 0.414 213 P HA 0.152 nan 4.420 nan 0.000 0.276 213 P C 0.023 177.313 177.300 -0.017 0.000 1.230 213 P CA -0.190 62.889 63.100 -0.035 0.000 0.776 213 P CB 0.838 32.541 31.700 0.005 0.000 0.888 214 D N 2.707 123.113 120.400 0.009 0.000 2.425 214 D HA -0.000 4.637 4.640 -0.004 0.000 0.274 214 D C 1.293 177.616 176.300 0.039 0.000 1.242 214 D CA -0.471 53.540 54.000 0.018 0.000 1.060 214 D CB -0.304 40.510 40.800 0.023 0.000 1.112 214 D HN 0.067 nan 8.370 nan 0.000 0.561 215 L N -0.019 121.231 121.223 0.045 0.000 1.994 215 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 215 L C 1.638 178.518 176.870 0.017 0.000 1.071 215 L CA 1.948 56.815 54.840 0.045 0.000 0.745 215 L CB -1.041 41.045 42.059 0.046 0.000 0.892 215 L HN 0.381 nan 8.230 nan 0.000 0.431 216 D N -0.486 119.927 120.400 0.022 0.000 2.092 216 D HA -0.215 4.422 4.640 -0.004 0.000 0.193 216 D C 2.035 178.350 176.300 0.025 0.000 0.994 216 D CA 1.604 55.612 54.000 0.013 0.000 0.828 216 D CB 0.045 40.851 40.800 0.010 0.000 0.963 216 D HN 0.502 nan 8.370 nan 0.000 0.450 217 E N 0.655 120.888 120.200 0.055 0.000 2.118 217 E HA -0.164 4.184 4.350 -0.004 0.000 0.195 217 E C 2.081 178.728 176.600 0.078 0.000 0.992 217 E CA 0.740 57.200 56.400 0.099 0.000 0.804 217 E CB 0.032 29.821 29.700 0.148 0.000 0.741 217 E HN 0.375 nan 8.360 nan 0.000 0.458 218 E N 0.266 120.499 120.200 0.055 0.000 2.072 218 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 218 E C 2.214 178.832 176.600 0.029 0.000 0.985 218 E CA 1.388 57.817 56.400 0.048 0.000 0.801 218 E CB -0.039 29.698 29.700 0.062 0.000 0.750 218 E HN 0.221 nan 8.360 nan 0.000 0.452 219 S N 0.879 116.584 115.700 0.008 0.000 2.507 219 S HA -0.102 4.365 4.470 -0.004 0.000 0.235 219 S C 1.957 176.560 174.600 0.005 0.000 0.988 219 S CA 0.902 59.096 58.200 -0.009 0.000 0.944 219 S CB -0.536 62.645 63.200 -0.031 0.000 0.762 219 S HN 0.431 nan 8.310 nan 0.000 0.526 220 I N -1.316 119.266 120.570 0.019 0.000 4.139 220 I HA 0.390 4.558 4.170 -0.004 0.000 0.335 220 I C 0.765 176.910 176.117 0.047 0.000 1.327 220 I CA -0.829 60.485 61.300 0.023 0.000 1.112 220 I CB -0.024 37.979 38.000 0.005 0.000 1.058 220 I HN 0.233 nan 8.210 nan 0.000 0.396 221 M N 0.816 120.452 119.600 0.060 0.000 2.245 221 M HA 0.233 4.710 4.480 -0.004 0.000 0.330 221 M C 0.003 176.335 176.300 0.052 0.000 1.098 221 M CA 0.433 55.778 55.300 0.074 0.000 1.172 221 M CB 0.692 33.336 32.600 0.073 0.000 1.467 221 M HN -0.085 nan 8.290 nan 0.000 0.454 222 D N 1.942 122.374 120.400 0.054 0.000 2.103 222 D HA 0.251 4.888 4.640 -0.004 0.000 0.199 222 D C 0.373 176.690 176.300 0.029 0.000 0.978 222 D CA 1.674 55.696 54.000 0.037 0.000 0.829 222 D CB 0.074 40.895 40.800 0.036 0.000 0.981 222 D HN 0.748 nan 8.370 nan 0.000 0.464 223 A N -0.726 122.114 122.820 0.033 0.000 2.601 223 A HA 0.560 4.878 4.320 -0.004 0.000 0.291 223 A C -1.350 176.250 177.584 0.026 0.000 1.075 223 A CA -0.879 51.171 52.037 0.023 0.000 0.671 223 A CB 1.475 20.484 19.000 0.015 0.000 1.277 223 A HN 0.048 nan 8.150 nan 0.000 0.417 224 K N 0.394 120.802 120.400 0.014 0.000 2.395 224 K HA 0.883 5.200 4.320 -0.004 0.000 0.247 224 K C -1.471 175.117 176.600 -0.020 0.000 0.973 224 K CA -0.649 55.645 56.287 0.012 0.000 0.828 224 K CB 2.297 34.806 32.500 0.015 0.000 1.272 224 K HN 0.826 nan 8.250 nan 0.000 0.439 225 I N 1.206 121.759 120.570 -0.028 0.000 2.533 225 I HA 0.310 4.477 4.170 -0.004 0.000 0.290 225 I C -1.529 174.458 176.117 -0.217 0.000 1.056 225 I CA -0.466 60.746 61.300 -0.146 0.000 1.057 225 I CB 2.387 40.307 38.000 -0.132 0.000 1.240 225 I HN 0.815 nan 8.210 nan 0.000 0.423 226 S N 6.649 122.124 115.700 -0.375 0.000 2.482 226 S HA 0.651 5.119 4.470 -0.004 0.000 0.303 226 S C -1.030 173.260 174.600 -0.517 0.000 1.091 226 S CA -0.375 57.667 58.200 -0.263 0.000 1.057 226 S CB 1.193 64.324 63.200 -0.116 0.000 1.031 226 S HN 0.384 nan 8.310 nan 0.000 0.485 227 F N 1.168 121.104 119.950 -0.023 0.000 2.493 227 F HA 0.466 4.991 4.527 -0.004 0.000 0.329 227 F C 0.590 176.247 175.800 -0.239 0.000 1.126 227 F CA -0.610 57.283 58.000 -0.177 0.000 0.937 227 F CB 1.788 40.678 39.000 -0.184 0.000 1.146 227 F HN 0.366 nan 8.300 nan 0.000 0.442 228 S N 2.737 118.327 115.700 -0.183 0.000 2.480 228 S HA 0.590 5.058 4.470 -0.004 0.000 0.286 228 S C -1.288 173.133 174.600 -0.298 0.000 1.180 228 S CA -0.544 57.578 58.200 -0.130 0.000 1.075 228 S CB 0.503 63.666 63.200 -0.061 0.000 0.996 228 S HN 0.442 nan 8.310 nan 0.000 0.487 229 Y N 0.807 121.147 120.300 0.066 0.000 2.425 229 Y HA 0.416 4.964 4.550 -0.004 0.000 0.344 229 Y C 0.960 176.851 175.900 -0.015 0.000 0.969 229 Y CA -0.951 57.163 58.100 0.024 0.000 1.052 229 Y CB 1.700 40.167 38.460 0.010 0.000 1.215 229 Y HN 0.657 nan 8.280 nan 0.000 0.451 230 T N -0.720 113.886 114.554 0.087 0.000 2.874 230 T HA 0.258 4.606 4.350 -0.004 0.000 0.281 230 T C -2.115 172.508 174.700 -0.128 0.000 0.994 230 T CA -2.005 60.017 62.100 -0.130 0.000 1.015 230 T CB 1.510 70.150 68.868 -0.381 0.000 1.028 230 T HN 0.310 nan 8.240 nan 0.000 0.523 231 P HA -0.097 nan 4.420 nan 0.000 0.216 231 P C 0.770 177.999 177.300 -0.119 0.000 1.153 231 P CA 1.270 64.289 63.100 -0.135 0.000 0.858 231 P CB -0.093 31.533 31.700 -0.123 0.000 0.789 232 D N -0.497 119.816 120.400 -0.144 0.000 2.706 232 D HA 0.052 4.690 4.640 -0.004 0.000 0.236 232 D C 0.076 176.341 176.300 -0.059 0.000 1.231 232 D CA -0.673 53.274 54.000 -0.089 0.000 0.828 232 D CB -0.840 39.919 40.800 -0.069 0.000 1.015 232 D HN -0.124 nan 8.370 nan 0.000 0.484 233 L N -0.825 120.377 121.223 -0.036 0.000 3.608 233 L HA -0.233 4.105 4.340 -0.004 0.000 0.422 233 L C 0.110 177.059 176.870 0.132 0.000 1.260 233 L CA 0.577 55.438 54.840 0.036 0.000 0.889 233 L CB -2.110 39.899 42.059 -0.084 0.000 1.821 233 L HN 0.343 nan 8.230 nan 0.000 0.884 234 K N 0.359 120.821 120.400 0.104 0.000 2.201 234 K HA 0.556 4.873 4.320 -0.004 0.000 0.278 234 K C 0.462 177.127 176.600 0.108 0.000 1.027 234 K CA -0.720 55.619 56.287 0.087 0.000 0.909 234 K CB 0.650 33.163 32.500 0.021 0.000 1.062 234 K HN 0.234 nan 8.250 nan 0.000 0.465 235 I N 4.032 124.636 120.570 0.057 0.000 2.618 235 I HA -0.061 4.107 4.170 -0.004 0.000 0.284 235 I C 0.715 176.789 176.117 -0.070 0.000 1.146 235 I CA 0.038 61.268 61.300 -0.117 0.000 1.425 235 I CB 1.016 38.974 38.000 -0.070 0.000 1.383 235 I HN 0.416 nan 8.210 nan 0.000 0.562 236 V N 5.043 124.890 119.914 -0.110 0.000 3.337 236 V HA 0.492 4.610 4.120 -0.004 0.000 0.307 236 V C 0.241 176.308 176.094 -0.045 0.000 1.505 236 V CA 0.413 62.690 62.300 -0.039 0.000 1.072 236 V CB 0.665 32.493 31.823 0.008 0.000 0.929 236 V HN 0.972 nan 8.190 nan 0.000 0.455 237 G N 0.718 109.469 108.800 -0.082 0.000 2.433 237 G HA2 0.467 4.425 3.960 -0.004 0.000 0.306 237 G HA3 0.467 4.425 3.960 -0.004 0.000 0.306 237 G C -1.605 173.214 174.900 -0.135 0.000 1.627 237 G CA -0.499 44.552 45.100 -0.082 0.000 0.893 237 G HN 0.089 nan 8.290 nan 0.000 0.648 238 I N 0.603 121.080 120.570 -0.155 0.000 2.533 238 I HA 0.578 4.746 4.170 -0.004 0.000 0.290 238 I C -0.634 175.339 176.117 -0.239 0.000 1.056 238 I CA -0.880 60.246 61.300 -0.290 0.000 1.057 238 I CB 2.655 40.492 38.000 -0.272 0.000 1.240 238 I HN 0.442 nan 8.210 nan 0.000 0.423 239 Q N 5.584 125.210 119.800 -0.291 0.000 2.295 239 Q HA 0.302 4.639 4.340 -0.004 0.000 0.259 239 Q C -1.100 174.786 176.000 -0.190 0.000 0.966 239 Q CA -0.615 55.076 55.803 -0.187 0.000 0.763 239 Q CB 1.739 30.402 28.738 -0.125 0.000 1.283 239 Q HN 0.474 nan 8.270 nan 0.000 0.445 240 K N 1.889 122.202 120.400 -0.144 0.000 2.270 240 K HA 0.547 4.864 4.320 -0.004 0.000 0.276 240 K C -0.955 175.608 176.600 -0.062 0.000 1.023 240 K CA 0.060 56.287 56.287 -0.100 0.000 0.955 240 K CB 0.906 33.364 32.500 -0.069 0.000 0.975 240 K HN 0.605 nan 8.250 nan 0.000 0.471 241 S N 0.725 116.400 115.700 -0.042 0.000 2.536 241 S HA 0.727 5.195 4.470 -0.004 0.000 0.271 241 S C -1.365 173.231 174.600 -0.006 0.000 1.134 241 S CA 0.195 58.382 58.200 -0.022 0.000 0.897 241 S CB 1.602 64.790 63.200 -0.020 0.000 1.094 241 S HN 1.054 nan 8.310 nan 0.000 0.473 242 G N 0.902 109.702 108.800 -0.000 0.000 2.484 242 G HA2 0.332 4.290 3.960 -0.004 0.000 0.685 242 G HA3 0.332 4.290 3.960 -0.004 0.000 0.685 242 G C 0.042 174.945 174.900 0.004 0.000 1.294 242 G CA 0.200 45.304 45.100 0.007 0.000 0.879 242 G HN 1.054 nan 8.290 nan 0.000 0.646 243 K N -0.572 119.832 120.400 0.007 0.000 2.439 243 K HA 0.581 4.899 4.320 -0.004 0.000 0.197 243 K C 1.673 178.276 176.600 0.006 0.000 1.041 243 K CA 2.212 58.502 56.287 0.005 0.000 0.970 243 K CB -0.044 32.460 32.500 0.006 0.000 0.773 243 K HN 2.103 nan 8.250 nan 0.000 0.479 244 G N -0.079 108.726 108.800 0.009 0.000 2.613 244 G HA2 0.484 4.442 3.960 -0.004 0.000 0.303 244 G HA3 0.484 4.442 3.960 -0.004 0.000 0.303 244 G C 0.121 175.026 174.900 0.008 0.000 1.312 244 G CA 0.286 45.392 45.100 0.010 0.000 1.036 244 G HN 0.601 nan 8.290 nan 0.000 0.513 245 S N -1.641 114.064 115.700 0.009 0.000 2.786 245 S HA 0.836 5.303 4.470 -0.004 0.000 0.307 245 S C -0.394 174.213 174.600 0.012 0.000 1.121 245 S CA -0.762 57.443 58.200 0.008 0.000 0.975 245 S CB 1.850 65.053 63.200 0.006 0.000 1.220 245 S HN 0.647 nan 8.310 nan 0.000 0.550 246 M N 1.834 121.442 119.600 0.012 0.000 2.365 246 M HA 0.349 4.827 4.480 -0.004 0.000 0.288 246 M C -0.506 175.804 176.300 0.017 0.000 1.152 246 M CA -0.334 54.977 55.300 0.018 0.000 0.948 246 M CB 2.333 34.948 32.600 0.025 0.000 1.729 246 M HN 1.071 nan 8.290 nan 0.000 0.487 247 S N 2.954 118.663 115.700 0.015 0.000 2.617 247 S HA 0.361 4.829 4.470 -0.004 0.000 0.259 247 S C 0.924 175.535 174.600 0.019 0.000 1.301 247 S CA -0.538 57.669 58.200 0.012 0.000 0.984 247 S CB 0.638 63.840 63.200 0.004 0.000 0.954 247 S HN 0.772 nan 8.310 nan 0.000 0.572 248 L N 0.803 122.036 121.223 0.016 0.000 2.017 248 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 248 L C 2.983 179.867 176.870 0.024 0.000 1.073 248 L CA 1.581 56.434 54.840 0.021 0.000 0.745 248 L CB -0.756 41.312 42.059 0.015 0.000 0.894 248 L HN 0.729 nan 8.230 nan 0.000 0.432 249 Q N -0.393 119.416 119.800 0.015 0.000 2.167 249 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 249 Q C 1.824 177.834 176.000 0.016 0.000 0.970 249 Q CA 1.128 56.938 55.803 0.011 0.000 0.855 249 Q CB -0.130 28.609 28.738 0.002 0.000 0.911 249 Q HN 0.409 nan 8.270 nan 0.000 0.438 250 D N 0.779 121.191 120.400 0.020 0.000 2.106 250 D HA -0.184 4.453 4.640 -0.004 0.000 0.191 250 D C 1.825 178.159 176.300 0.057 0.000 0.997 250 D CA 1.177 55.195 54.000 0.030 0.000 0.834 250 D CB -0.104 40.714 40.800 0.029 0.000 0.956 250 D HN 0.266 nan 8.370 nan 0.000 0.448 251 I N 0.891 121.506 120.570 0.074 0.000 2.226 251 I HA -0.242 3.926 4.170 -0.004 0.000 0.245 251 I C 2.256 178.436 176.117 0.105 0.000 1.100 251 I CA 0.910 62.288 61.300 0.131 0.000 1.374 251 I CB -0.160 37.916 38.000 0.127 0.000 1.057 251 I HN -0.060 nan 8.210 nan 0.000 0.413 252 D N 0.874 121.305 120.400 0.053 0.000 2.103 252 D HA -0.247 4.390 4.640 -0.004 0.000 0.190 252 D C 2.183 178.473 176.300 -0.017 0.000 0.997 252 D CA 1.805 55.814 54.000 0.015 0.000 0.833 252 D CB -0.089 40.717 40.800 0.009 0.000 0.961 252 D HN 0.367 nan 8.370 nan 0.000 0.447 253 Q N -0.123 119.674 119.800 -0.006 0.000 2.124 253 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 253 Q C 2.274 178.256 176.000 -0.029 0.000 0.977 253 Q CA 1.413 57.205 55.803 -0.019 0.000 0.850 253 Q CB -0.174 28.561 28.738 -0.005 0.000 0.901 253 Q HN 0.317 nan 8.270 nan 0.000 0.429 254 A N 1.663 124.491 122.820 0.013 0.000 1.873 254 A HA -0.309 4.008 4.320 -0.004 0.000 0.218 254 A C 2.020 179.524 177.584 -0.133 0.000 1.193 254 A CA 2.022 54.093 52.037 0.057 0.000 0.629 254 A CB -0.659 18.477 19.000 0.227 0.000 0.826 254 A HN 0.475 nan 8.150 nan 0.000 0.447 255 E N 0.347 120.321 120.200 -0.377 0.000 2.072 255 E HA -0.194 4.154 4.350 -0.004 0.000 0.191 255 E C 1.634 178.011 176.600 -0.372 0.000 0.985 255 E CA 1.802 57.681 56.400 -0.868 0.000 0.801 255 E CB -0.552 28.666 29.700 -0.803 0.000 0.750 255 E HN 0.482 nan 8.360 nan 0.000 0.452 256 N N -0.047 118.532 118.700 -0.201 0.000 2.036 256 N HA -0.140 4.597 4.740 -0.004 0.000 0.195 256 N C 1.680 177.117 175.510 -0.121 0.000 1.037 256 N CA 2.396 55.368 53.050 -0.130 0.000 0.855 256 N CB -0.854 37.584 38.487 -0.082 0.000 1.033 256 N HN 0.383 nan 8.380 nan 0.000 0.423 257 T N 0.542 115.039 114.554 -0.094 0.000 2.674 257 T HA -0.070 4.278 4.350 -0.004 0.000 0.265 257 T C 1.952 176.619 174.700 -0.055 0.000 1.039 257 T CA 1.536 63.601 62.100 -0.059 0.000 1.150 257 T CB -0.709 68.143 68.868 -0.027 0.000 0.864 257 T HN 0.343 nan 8.240 nan 0.000 0.427 258 A N 1.655 124.447 122.820 -0.047 0.000 1.927 258 A HA -0.245 4.073 4.320 -0.004 0.000 0.220 258 A C 2.322 179.868 177.584 -0.063 0.000 1.185 258 A CA 2.274 54.346 52.037 0.058 0.000 0.639 258 A CB -0.671 18.401 19.000 0.120 0.000 0.820 258 A HN 0.449 nan 8.150 nan 0.000 0.451 259 R N -0.072 120.274 120.500 -0.256 0.000 2.062 259 R HA -0.087 4.251 4.340 -0.004 0.000 0.229 259 R C 2.391 178.463 176.300 -0.380 0.000 1.128 259 R CA 1.682 57.417 56.100 -0.609 0.000 0.960 259 R CB -0.282 29.733 30.300 -0.475 0.000 0.855 259 R HN 0.634 nan 8.270 nan 0.000 0.432 260 S N -1.149 114.424 115.700 -0.212 0.000 2.555 260 S HA -0.030 4.438 4.470 -0.004 0.000 0.230 260 S C 1.358 175.898 174.600 -0.099 0.000 0.978 260 S CA 1.134 59.248 58.200 -0.143 0.000 0.934 260 S CB 0.180 63.321 63.200 -0.098 0.000 0.766 260 S HN 0.291 nan 8.310 nan 0.000 0.533 261 T N 2.043 116.549 114.554 -0.080 0.000 2.983 261 T HA 0.322 4.669 4.350 -0.004 0.000 0.250 261 T C 2.280 176.953 174.700 -0.044 0.000 1.037 261 T CA 0.729 62.828 62.100 -0.002 0.000 1.142 261 T CB -0.627 68.309 68.868 0.115 0.000 0.876 261 T HN 0.549 nan 8.240 nan 0.000 0.455 262 A N 1.751 124.500 122.820 -0.117 0.000 1.927 262 A HA -0.145 4.173 4.320 -0.004 0.000 0.220 262 A C 2.512 180.013 177.584 -0.138 0.000 1.185 262 A CA 1.944 53.895 52.037 -0.142 0.000 0.639 262 A CB -1.308 17.472 19.000 -0.367 0.000 0.820 262 A HN 0.362 nan 8.150 nan 0.000 0.451 263 V N -0.058 119.761 119.914 -0.159 0.000 2.255 263 V HA -0.349 3.769 4.120 -0.004 0.000 0.247 263 V C 2.399 178.440 176.094 -0.089 0.000 1.051 263 V CA 2.566 64.795 62.300 -0.120 0.000 1.018 263 V CB -0.962 30.793 31.823 -0.113 0.000 0.641 263 V HN 0.580 nan 8.190 nan 0.000 0.445 264 K N -0.138 120.215 120.400 -0.078 0.000 2.026 264 K HA -0.167 4.151 4.320 -0.004 0.000 0.208 264 K C 2.122 178.670 176.600 -0.087 0.000 1.048 264 K CA 1.562 57.811 56.287 -0.064 0.000 0.929 264 K CB -0.466 32.012 32.500 -0.037 0.000 0.713 264 K HN 0.273 nan 8.250 nan 0.000 0.439 265 L N 1.220 122.365 121.223 -0.129 0.000 2.046 265 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 265 L C 1.929 178.721 176.870 -0.129 0.000 1.077 265 L CA 1.416 56.136 54.840 -0.200 0.000 0.747 265 L CB -0.255 41.602 42.059 -0.336 0.000 0.896 265 L HN 0.147 nan 8.230 nan 0.000 0.432 266 L N -0.355 120.810 121.223 -0.096 0.000 2.042 266 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 266 L C 2.948 179.779 176.870 -0.065 0.000 1.076 266 L CA 1.795 56.593 54.840 -0.071 0.000 0.749 266 L CB -0.974 41.049 42.059 -0.060 0.000 0.893 266 L HN 0.478 nan 8.230 nan 0.000 0.432 267 E N -0.193 119.968 120.200 -0.064 0.000 2.153 267 E HA -0.287 4.061 4.350 -0.004 0.000 0.194 267 E C 1.998 178.568 176.600 -0.051 0.000 0.988 267 E CA 1.536 57.903 56.400 -0.056 0.000 0.811 267 E CB -0.518 29.150 29.700 -0.053 0.000 0.746 267 E HN 0.640 nan 8.360 nan 0.000 0.466 268 E N -0.938 119.236 120.200 -0.045 0.000 2.122 268 E HA -0.034 4.313 4.350 -0.004 0.000 0.190 268 E C 2.171 178.809 176.600 0.062 0.000 0.977 268 E CA 0.791 57.184 56.400 -0.011 0.000 0.820 268 E CB -0.006 29.691 29.700 -0.006 0.000 0.770 268 E HN 0.419 nan 8.360 nan 0.000 0.462 269 L N 1.698 122.931 121.223 0.016 0.000 2.046 269 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 269 L C 1.906 178.773 176.870 -0.005 0.000 1.077 269 L CA 1.839 56.691 54.840 0.020 0.000 0.747 269 L CB -0.190 41.838 42.059 -0.052 0.000 0.896 269 L HN -0.083 nan 8.230 nan 0.000 0.432 270 K N -0.452 119.916 120.400 -0.053 0.000 2.097 270 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 270 K C 2.113 178.672 176.600 -0.067 0.000 1.049 270 K CA 1.549 57.785 56.287 -0.086 0.000 0.933 270 K CB -0.131 32.320 32.500 -0.081 0.000 0.717 270 K HN 0.332 nan 8.250 nan 0.000 0.442 271 K N -0.028 120.330 120.400 -0.070 0.000 2.063 271 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 271 K C 1.948 178.457 176.600 -0.151 0.000 1.048 271 K CA 1.610 57.823 56.287 -0.123 0.000 0.928 271 K CB -0.190 32.205 32.500 -0.175 0.000 0.713 271 K HN 0.283 nan 8.250 nan 0.000 0.442 272 H N 0.009 119.047 119.070 -0.054 0.000 2.423 272 H HA 0.006 4.560 4.556 -0.004 0.000 0.297 272 H C 1.675 176.977 175.328 -0.043 0.000 1.075 272 H CA 1.084 57.107 56.048 -0.042 0.000 1.342 272 H CB 0.150 29.887 29.762 -0.042 0.000 1.395 272 H HN 0.048 nan 8.280 nan 0.000 0.530 273 L N -1.193 120.050 121.223 0.034 0.000 2.446 273 L HA 0.217 4.554 4.340 -0.004 0.000 0.219 273 L C 0.588 177.445 176.870 -0.022 0.000 1.116 273 L CA 0.318 55.145 54.840 -0.021 0.000 0.844 273 L CB 0.229 42.196 42.059 -0.153 0.000 0.970 273 L HN 0.399 nan 8.230 nan 0.000 0.457 274 G N 1.684 110.464 108.800 -0.033 0.000 2.858 274 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.266 274 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.266 274 G C 0.049 174.932 174.900 -0.028 0.000 1.023 274 G CA -0.291 44.793 45.100 -0.027 0.000 1.172 274 G HN 0.227 nan 8.290 nan 0.000 0.523 275 I N 0.000 120.547 120.570 -0.038 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 275 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 275 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494