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_Q 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 S N 2.781 118.470 115.700 -0.019 0.000 2.525 2 S HA 0.909 5.379 4.470 -0.000 0.000 0.278 2 S C -0.728 173.860 174.600 -0.021 0.000 1.234 2 S CA 0.291 58.477 58.200 -0.022 0.000 1.058 2 S CB 0.914 64.101 63.200 -0.022 0.000 0.983 2 S HN 0.887 nan 8.310 nan 0.000 0.495 3 S N 2.692 118.378 115.700 -0.023 0.000 2.556 3 S HA 0.503 4.973 4.470 -0.000 0.000 0.271 3 S C -0.685 173.901 174.600 -0.023 0.000 1.135 3 S CA -0.964 57.224 58.200 -0.021 0.000 0.858 3 S CB 0.765 63.954 63.200 -0.019 0.000 1.114 3 S HN 0.664 nan 8.310 nan 0.000 0.468 4 T N 4.111 118.653 114.554 -0.020 0.000 2.866 4 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 4 T C -2.188 172.498 174.700 -0.024 0.000 1.005 4 T CA -0.212 61.876 62.100 -0.020 0.000 1.162 4 T CB -0.621 68.239 68.868 -0.015 0.000 0.968 4 T HN 0.588 nan 8.240 nan 0.000 0.530 5 P HA 0.132 nan 4.420 nan 0.000 0.266 5 P C 0.627 177.910 177.300 -0.029 0.000 1.215 5 P CA -0.232 62.846 63.100 -0.037 0.000 0.763 5 P CB 0.932 32.602 31.700 -0.050 0.000 0.806 6 S N 1.739 117.424 115.700 -0.024 0.000 2.387 6 S HA -0.068 4.402 4.470 -0.000 0.000 0.221 6 S C 1.355 175.947 174.600 -0.013 0.000 1.041 6 S CA 0.554 58.744 58.200 -0.016 0.000 0.959 6 S CB -1.326 61.867 63.200 -0.011 0.000 0.843 6 S HN 0.540 nan 8.310 nan 0.000 0.488 7 N N 2.200 120.892 118.700 -0.013 0.000 3.254 7 N HA 0.350 5.090 4.740 -0.000 0.000 0.308 7 N C -0.081 175.411 175.510 -0.030 0.000 1.281 7 N CA -0.311 52.735 53.050 -0.006 0.000 1.212 7 N CB -0.393 38.100 38.487 0.009 0.000 1.478 7 N HN 0.722 nan 8.380 nan 0.000 0.548 8 Q N 0.301 120.080 119.800 -0.036 0.000 2.365 8 Q HA 0.214 4.554 4.340 -0.000 0.000 0.269 8 Q C -1.525 174.461 176.000 -0.024 0.000 1.061 8 Q CA -0.769 54.997 55.803 -0.061 0.000 0.816 8 Q CB 1.138 29.838 28.738 -0.063 0.000 1.325 8 Q HN 0.353 nan 8.270 nan 0.000 0.446 9 N N 2.811 121.503 118.700 -0.014 0.000 2.421 9 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 9 N C -0.207 175.315 175.510 0.020 0.000 1.173 9 N CA 0.282 53.349 53.050 0.030 0.000 0.960 9 N CB 0.349 38.890 38.487 0.090 0.000 1.273 9 N HN 0.668 nan 8.380 nan 0.000 0.497 10 I N 4.666 125.244 120.570 0.013 0.000 2.453 10 I HA 0.116 4.286 4.170 -0.000 0.000 0.300 10 I C 0.803 176.927 176.117 0.012 0.000 1.159 10 I CA -0.143 61.163 61.300 0.010 0.000 1.379 10 I CB -0.974 37.030 38.000 0.006 0.000 1.460 10 I HN 0.567 nan 8.210 nan 0.000 0.601 11 I N 7.993 128.571 120.570 0.014 0.000 2.379 11 I HA 0.435 4.604 4.170 -0.000 0.000 0.290 11 I C -1.547 174.572 176.117 0.004 0.000 1.063 11 I CA -1.519 59.788 61.300 0.012 0.000 1.351 11 I CB 0.951 38.962 38.000 0.017 0.000 1.410 11 I HN 0.545 nan 8.210 nan 0.000 0.505 12 P HA -0.030 nan 4.420 nan 0.000 0.269 12 P C 0.895 178.191 177.300 -0.006 0.000 1.205 12 P CA 0.061 63.159 63.100 -0.003 0.000 0.780 12 P CB 0.494 32.191 31.700 -0.005 0.000 0.858 13 I N 0.307 120.874 120.570 -0.005 0.000 2.118 13 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 13 I C 1.870 177.979 176.117 -0.012 0.000 1.070 13 I CA 1.631 62.927 61.300 -0.006 0.000 1.327 13 I CB -0.883 37.115 38.000 -0.003 0.000 1.034 13 I HN 0.243 nan 8.210 nan 0.000 0.405 14 I N 1.077 121.639 120.570 -0.013 0.000 2.118 14 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 14 I C 2.619 178.719 176.117 -0.029 0.000 1.070 14 I CA 1.833 63.121 61.300 -0.019 0.000 1.327 14 I CB -0.742 37.248 38.000 -0.016 0.000 1.034 14 I HN 0.165 nan 8.210 nan 0.000 0.405 15 K N 0.961 121.344 120.400 -0.028 0.000 2.152 15 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 15 K C 2.220 178.784 176.600 -0.059 0.000 1.048 15 K CA 1.541 57.804 56.287 -0.039 0.000 0.933 15 K CB -0.087 32.396 32.500 -0.029 0.000 0.721 15 K HN 0.208 nan 8.250 nan 0.000 0.447 16 K N 0.555 120.925 120.400 -0.049 0.000 2.026 16 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 16 K C 1.686 178.229 176.600 -0.095 0.000 1.048 16 K CA 2.024 58.273 56.287 -0.064 0.000 0.929 16 K CB 0.043 32.525 32.500 -0.030 0.000 0.713 16 K HN 0.137 nan 8.250 nan 0.000 0.439 17 E N 0.206 120.367 120.200 -0.066 0.000 2.204 17 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 17 E C 1.910 178.448 176.600 -0.102 0.000 0.989 17 E CA 1.160 57.520 56.400 -0.067 0.000 0.824 17 E CB 0.018 29.699 29.700 -0.032 0.000 0.756 17 E HN 0.191 nan 8.360 nan 0.000 0.477 18 S N 0.534 116.174 115.700 -0.101 0.000 2.365 18 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 18 S C 1.978 176.467 174.600 -0.184 0.000 1.039 18 S CA 1.232 59.365 58.200 -0.110 0.000 1.033 18 S CB -0.293 62.855 63.200 -0.087 0.000 0.887 18 S HN 0.238 nan 8.310 nan 0.000 0.447 19 I N 0.960 121.370 120.570 -0.267 0.000 2.286 19 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 19 I C 2.157 177.776 176.117 -0.829 0.000 1.104 19 I CA 0.740 61.737 61.300 -0.505 0.000 1.397 19 I CB -0.533 37.174 38.000 -0.489 0.000 1.072 19 I HN 0.128 nan 8.210 nan 0.000 0.417 20 V N 0.232 119.817 119.914 -0.548 0.000 2.358 20 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 20 V C 2.546 178.521 176.094 -0.198 0.000 1.047 20 V CA 2.084 64.167 62.300 -0.361 0.000 1.035 20 V CB -0.678 31.117 31.823 -0.046 0.000 0.658 20 V HN 0.363 nan 8.190 nan 0.000 0.452 21 S N 0.068 115.686 115.700 -0.136 0.000 2.400 21 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 21 S C 1.867 176.418 174.600 -0.081 0.000 1.025 21 S CA 1.479 59.638 58.200 -0.068 0.000 0.993 21 S CB -0.351 62.819 63.200 -0.051 0.000 0.808 21 S HN 0.468 nan 8.310 nan 0.000 0.478 22 L N -0.198 120.944 121.223 -0.135 0.000 2.072 22 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 22 L C 2.122 179.003 176.870 0.017 0.000 1.079 22 L CA 0.871 55.672 54.840 -0.064 0.000 0.752 22 L CB -0.471 41.545 42.059 -0.071 0.000 0.906 22 L HN 0.246 nan 8.230 nan 0.000 0.436 23 F N 0.657 120.433 119.950 -0.289 0.000 2.161 23 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 23 F C 2.598 177.970 175.800 -0.712 0.000 1.089 23 F CA 1.247 58.919 58.000 -0.547 0.000 1.282 23 F CB -0.875 37.643 39.000 -0.803 0.000 1.010 23 F HN 0.254 nan 8.300 nan 0.000 0.485 24 E N 0.330 120.337 120.200 -0.323 0.000 2.209 24 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 24 E C 1.325 177.917 176.600 -0.013 0.000 0.993 24 E CA 0.937 57.285 56.400 -0.087 0.000 0.819 24 E CB 0.121 29.862 29.700 0.068 0.000 0.745 24 E HN 0.173 nan 8.360 nan 0.000 0.477 25 K N -0.822 119.561 120.400 -0.029 0.000 2.387 25 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 25 K C 0.913 177.506 176.600 -0.012 0.000 1.022 25 K CA 0.654 56.939 56.287 -0.004 0.000 1.128 25 K CB 0.905 33.405 32.500 -0.000 0.000 0.853 25 K HN 0.241 nan 8.250 nan 0.000 0.523 26 G N 2.148 110.924 108.800 -0.041 0.000 2.153 26 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 26 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 26 G C 0.039 174.919 174.900 -0.034 0.000 0.994 26 G CA 0.552 45.622 45.100 -0.050 0.000 0.698 26 G HN 0.432 nan 8.290 nan 0.000 0.521 27 I N -1.051 119.523 120.570 0.008 0.000 3.002 27 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 27 I C 0.193 176.387 176.117 0.129 0.000 1.087 27 I CA -1.680 59.641 61.300 0.035 0.000 1.017 27 I CB 1.347 39.361 38.000 0.023 0.000 1.226 27 I HN 0.128 nan 8.210 nan 0.000 0.443 28 R N 2.922 123.492 120.500 0.116 0.000 3.029 28 R HA 0.418 4.758 4.340 -0.000 0.000 0.239 28 R C 0.350 176.703 176.300 0.089 0.000 1.351 28 R CA -0.714 55.502 56.100 0.195 0.000 1.052 28 R CB 0.811 31.236 30.300 0.209 0.000 1.354 28 R HN 0.581 nan 8.270 nan 0.000 0.499 29 Q N 0.961 120.803 119.800 0.071 0.000 2.030 29 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 29 Q C 1.226 177.241 176.000 0.025 0.000 0.986 29 Q CA 2.212 58.030 55.803 0.025 0.000 0.843 29 Q CB -0.170 28.575 28.738 0.012 0.000 0.904 29 Q HN 0.627 nan 8.270 nan 0.000 0.420 30 D N -1.343 119.076 120.400 0.033 0.000 2.310 30 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 30 D C 1.245 177.557 176.300 0.021 0.000 0.965 30 D CA 1.246 55.260 54.000 0.024 0.000 0.879 30 D CB -0.110 40.705 40.800 0.025 0.000 0.921 30 D HN 0.419 nan 8.370 nan 0.000 0.510 31 G N 0.276 109.090 108.800 0.024 0.000 2.316 31 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.203 31 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.203 31 G C 0.382 175.290 174.900 0.015 0.000 0.999 31 G CA -0.072 45.038 45.100 0.018 0.000 0.649 31 G HN 0.679 nan 8.290 nan 0.000 0.489 32 R N 1.396 121.904 120.500 0.013 0.000 2.679 32 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 32 R C 0.163 176.455 176.300 -0.013 0.000 1.076 32 R CA -0.193 55.908 56.100 0.002 0.000 1.160 32 R CB 0.711 31.010 30.300 -0.001 0.000 1.054 32 R HN 0.217 nan 8.270 nan 0.000 0.507 33 K N 1.292 121.677 120.400 -0.024 0.000 2.149 33 K HA 0.045 4.365 4.320 -0.000 0.000 0.245 33 K C 1.398 177.943 176.600 -0.091 0.000 1.024 33 K CA -0.354 55.905 56.287 -0.046 0.000 0.899 33 K CB 0.436 32.916 32.500 -0.033 0.000 1.038 33 K HN 0.529 nan 8.250 nan 0.000 0.496 34 L N 0.766 121.909 121.223 -0.133 0.000 2.265 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 34 L C 2.096 178.868 176.870 -0.163 0.000 1.117 34 L CA 1.454 56.162 54.840 -0.220 0.000 0.782 34 L CB -0.579 41.334 42.059 -0.244 0.000 0.914 34 L HN 0.818 nan 8.230 nan 0.000 0.441 35 T N -5.878 108.617 114.554 -0.098 0.000 3.092 35 T HA 0.147 4.497 4.350 -0.000 0.000 0.258 35 T C 0.397 175.073 174.700 -0.040 0.000 1.031 35 T CA -0.558 61.503 62.100 -0.065 0.000 0.925 35 T CB -0.076 68.771 68.868 -0.034 0.000 1.036 35 T HN -0.060 nan 8.240 nan 0.000 0.544 36 D N 1.157 121.526 120.400 -0.052 0.000 2.313 36 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 36 D C -0.865 175.411 176.300 -0.039 0.000 1.094 36 D CA -0.294 53.704 54.000 -0.004 0.000 0.925 36 D CB 0.627 41.426 40.800 -0.002 0.000 1.188 36 D HN 0.272 nan 8.370 nan 0.000 0.430 37 Y N 0.745 121.043 120.300 -0.003 0.000 2.352 37 Y HA 0.245 4.795 4.550 -0.000 0.000 0.326 37 Y C 1.274 177.177 175.900 0.005 0.000 1.166 37 Y CA -0.482 57.620 58.100 0.003 0.000 1.182 37 Y CB 1.014 39.477 38.460 0.006 0.000 1.216 37 Y HN 0.080 nan 8.280 nan 0.000 0.474 38 R N 3.434 124.020 120.500 0.143 0.000 2.784 38 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 38 R C -2.368 174.014 176.300 0.137 0.000 1.044 38 R CA -1.390 54.776 56.100 0.110 0.000 1.151 38 R CB -0.198 30.145 30.300 0.071 0.000 1.037 38 R HN 0.397 nan 8.270 nan 0.000 0.478 39 P HA -0.037 nan 4.420 nan 0.000 0.265 39 P C -1.159 176.178 177.300 0.060 0.000 1.193 39 P CA 0.031 63.173 63.100 0.069 0.000 0.765 39 P CB 0.462 32.190 31.700 0.048 0.000 0.823 40 L N 3.046 124.301 121.223 0.055 0.000 2.325 40 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 40 L C -0.704 176.155 176.870 -0.018 0.000 1.004 40 L CA 0.051 54.893 54.840 0.003 0.000 0.823 40 L CB 1.424 43.469 42.059 -0.024 0.000 1.236 40 L HN 0.180 nan 8.230 nan 0.000 0.415 41 S N 6.017 121.664 115.700 -0.089 0.000 2.502 41 S HA 0.752 5.222 4.470 -0.000 0.000 0.304 41 S C -0.614 173.831 174.600 -0.258 0.000 1.097 41 S CA -0.391 57.749 58.200 -0.100 0.000 1.045 41 S CB 1.261 64.448 63.200 -0.022 0.000 1.019 41 S HN 0.522 nan 8.310 nan 0.000 0.481 42 I N 2.314 122.656 120.570 -0.380 0.000 2.478 42 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 42 I C -0.562 175.530 176.117 -0.041 0.000 1.042 42 I CA -0.414 60.720 61.300 -0.277 0.000 1.067 42 I CB 2.225 39.961 38.000 -0.441 0.000 1.233 42 I HN 0.429 nan 8.210 nan 0.000 0.431 43 T N 6.935 121.478 114.554 -0.018 0.000 2.770 43 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 43 T C 0.091 174.844 174.700 0.089 0.000 0.997 43 T CA -0.438 61.700 62.100 0.063 0.000 0.949 43 T CB 0.545 69.468 68.868 0.093 0.000 0.941 43 T HN 0.263 nan 8.240 nan 0.000 0.457 44 L N 2.271 123.550 121.223 0.094 0.000 2.453 44 L HA 0.287 4.627 4.340 -0.000 0.000 0.261 44 L C 0.917 177.852 176.870 0.108 0.000 1.179 44 L CA -0.394 54.500 54.840 0.091 0.000 0.813 44 L CB 0.135 42.239 42.059 0.075 0.000 1.110 44 L HN 0.693 nan 8.230 nan 0.000 0.466 45 D N -0.112 120.343 120.400 0.093 0.000 2.740 45 D HA -0.297 4.343 4.640 -0.000 0.000 0.231 45 D C 0.317 176.674 176.300 0.094 0.000 1.194 45 D CA 0.767 54.813 54.000 0.076 0.000 0.673 45 D CB -0.547 40.279 40.800 0.043 0.000 0.995 45 D HN 0.508 nan 8.370 nan 0.000 0.411 46 Y N 0.598 120.904 120.300 0.010 0.000 2.201 46 Y HA 0.306 4.856 4.550 -0.000 0.000 0.292 46 Y C 1.418 177.320 175.900 0.002 0.000 1.119 46 Y CA 1.140 59.245 58.100 0.008 0.000 1.127 46 Y CB -0.038 38.427 38.460 0.008 0.000 1.019 46 Y HN 0.263 nan 8.280 nan 0.000 0.514 47 A N 1.881 124.761 122.820 0.100 0.000 2.350 47 A HA 0.189 4.509 4.320 -0.000 0.000 0.293 47 A C 1.016 178.585 177.584 -0.025 0.000 1.231 47 A CA -0.518 51.519 52.037 0.001 0.000 0.883 47 A CB 0.141 19.171 19.000 0.049 0.000 1.133 47 A HN 0.378 nan 8.150 nan 0.000 0.533 48 K N 2.315 122.673 120.400 -0.069 0.000 2.148 48 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 48 K C 1.164 177.756 176.600 -0.014 0.000 1.050 48 K CA 1.439 57.700 56.287 -0.043 0.000 0.942 48 K CB -0.040 32.424 32.500 -0.061 0.000 0.724 48 K HN 0.696 nan 8.250 nan 0.000 0.446 49 K N 0.627 121.015 120.400 -0.019 0.000 2.487 49 K HA 0.106 4.426 4.320 -0.000 0.000 0.192 49 K C 0.437 177.042 176.600 0.008 0.000 1.027 49 K CA -0.149 56.133 56.287 -0.009 0.000 1.054 49 K CB 0.292 32.778 32.500 -0.023 0.000 0.824 49 K HN 0.086 nan 8.250 nan 0.000 0.510 50 A N 0.566 123.394 122.820 0.014 0.000 2.287 50 A HA 0.107 4.427 4.320 -0.000 0.000 0.273 50 A C 0.164 177.781 177.584 0.056 0.000 1.091 50 A CA -0.398 51.656 52.037 0.030 0.000 0.817 50 A CB 0.421 19.437 19.000 0.026 0.000 1.069 50 A HN 0.086 nan 8.150 nan 0.000 0.492 51 D N -0.180 120.258 120.400 0.064 0.000 2.137 51 D HA 0.246 4.886 4.640 -0.000 0.000 0.202 51 D C 0.892 177.190 176.300 -0.004 0.000 0.970 51 D CA 2.043 56.078 54.000 0.057 0.000 0.837 51 D CB 0.055 40.876 40.800 0.036 0.000 0.981 51 D HN 0.714 nan 8.370 nan 0.000 0.475 52 G N -1.198 107.604 108.800 0.004 0.000 2.667 52 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 52 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 52 G C -1.177 173.744 174.900 0.035 0.000 1.377 52 G CA -0.528 44.577 45.100 0.008 0.000 0.964 52 G HN 0.078 nan 8.290 nan 0.000 0.493 53 S N -1.020 114.711 115.700 0.052 0.000 2.570 53 S HA 0.905 5.375 4.470 -0.000 0.000 0.270 53 S C -0.718 173.932 174.600 0.083 0.000 1.149 53 S CA -0.493 57.750 58.200 0.072 0.000 0.837 53 S CB 1.985 65.239 63.200 0.090 0.000 1.124 53 S HN 2.178 nan 8.310 nan 0.000 0.465 54 A N 0.966 123.831 122.820 0.076 0.000 2.465 54 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 54 A C -1.583 176.002 177.584 0.001 0.000 1.041 54 A CA -0.565 51.502 52.037 0.050 0.000 0.718 54 A CB 1.284 20.303 19.000 0.032 0.000 1.266 54 A HN 1.097 nan 8.150 nan 0.000 0.403 55 L N 3.603 124.793 121.223 -0.055 0.000 2.262 55 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 55 L C -0.985 175.796 176.870 -0.148 0.000 1.035 55 L CA -0.183 54.544 54.840 -0.189 0.000 0.820 55 L CB 1.276 43.026 42.059 -0.514 0.000 1.204 55 L HN 0.430 nan 8.230 nan 0.000 0.424 56 V N 5.530 125.373 119.914 -0.118 0.000 2.398 56 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 56 V C -0.106 175.931 176.094 -0.094 0.000 1.026 56 V CA -0.731 61.502 62.300 -0.111 0.000 0.868 56 V CB 1.532 33.303 31.823 -0.085 0.000 0.982 56 V HN 0.628 nan 8.190 nan 0.000 0.443 57 K N 4.678 125.023 120.400 -0.092 0.000 2.404 57 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 57 K C -1.135 175.443 176.600 -0.037 0.000 1.026 57 K CA -0.665 55.587 56.287 -0.058 0.000 0.951 57 K CB 1.543 34.013 32.500 -0.050 0.000 1.203 57 K HN 0.422 nan 8.250 nan 0.000 0.446 58 L N 3.646 124.859 121.223 -0.016 0.000 2.283 58 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 58 L C 0.663 177.550 176.870 0.029 0.000 1.033 58 L CA 0.840 55.695 54.840 0.026 0.000 0.848 58 L CB 0.215 42.307 42.059 0.054 0.000 1.226 58 L HN 0.875 nan 8.230 nan 0.000 0.429 59 G N 3.690 112.511 108.800 0.035 0.000 2.591 59 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.298 59 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.298 59 G C 0.716 175.623 174.900 0.011 0.000 1.195 59 G CA 0.744 45.859 45.100 0.025 0.000 0.989 59 G HN 1.104 nan 8.290 nan 0.000 0.551 60 T N -1.656 112.903 114.554 0.010 0.000 3.107 60 T HA 0.405 4.755 4.350 -0.000 0.000 0.249 60 T C 1.070 175.769 174.700 -0.001 0.000 1.096 60 T CA 1.416 63.519 62.100 0.005 0.000 1.012 60 T CB -0.058 68.816 68.868 0.009 0.000 0.977 60 T HN 0.785 nan 8.240 nan 0.000 0.527 61 T N 3.304 117.851 114.554 -0.012 0.000 2.901 61 T HA 0.496 4.846 4.350 -0.000 0.000 0.301 61 T C -0.278 174.403 174.700 -0.031 0.000 1.012 61 T CA -0.022 62.056 62.100 -0.037 0.000 1.135 61 T CB 0.582 69.405 68.868 -0.075 0.000 0.936 61 T HN 0.291 nan 8.240 nan 0.000 0.539 62 M N 3.279 122.865 119.600 -0.024 0.000 2.259 62 M HA 0.486 4.966 4.480 -0.000 0.000 0.304 62 M C -1.334 174.960 176.300 -0.010 0.000 1.019 62 M CA -0.827 54.457 55.300 -0.027 0.000 0.922 62 M CB 2.222 34.806 32.600 -0.027 0.000 1.600 62 M HN 0.293 nan 8.290 nan 0.000 0.433 63 V N 4.083 123.985 119.914 -0.020 0.000 2.638 63 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 63 V C -1.200 174.894 176.094 -0.000 0.000 1.052 63 V CA -0.801 61.507 62.300 0.013 0.000 0.885 63 V CB 2.387 34.218 31.823 0.013 0.000 0.999 63 V HN 0.703 nan 8.190 nan 0.000 0.424 64 L N 4.507 125.758 121.223 0.047 0.000 2.319 64 L HA 0.922 5.262 4.340 -0.000 0.000 0.281 64 L C 0.046 176.966 176.870 0.084 0.000 1.005 64 L CA -0.121 54.739 54.840 0.034 0.000 0.828 64 L CB 1.171 43.246 42.059 0.026 0.000 1.227 64 L HN 0.795 nan 8.230 nan 0.000 0.415 65 A N 3.436 126.295 122.820 0.065 0.000 2.317 65 A HA 0.925 5.244 4.320 -0.000 0.000 0.327 65 A C -0.125 177.497 177.584 0.063 0.000 1.178 65 A CA 0.032 52.117 52.037 0.079 0.000 0.817 65 A CB 1.209 20.254 19.000 0.075 0.000 1.189 65 A HN 0.915 nan 8.150 nan 0.000 0.489 66 G N 0.631 109.466 108.800 0.058 0.000 2.701 66 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 66 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 66 G C -0.416 174.522 174.900 0.064 0.000 1.410 66 G CA 0.039 45.166 45.100 0.045 0.000 1.014 66 G HN 1.104 nan 8.290 nan 0.000 0.509 67 T N -1.157 113.433 114.554 0.061 0.000 2.928 67 T HA 0.778 5.128 4.350 -0.000 0.000 0.284 67 T C -0.463 174.292 174.700 0.092 0.000 1.008 67 T CA -0.803 61.346 62.100 0.081 0.000 1.057 67 T CB 2.282 71.173 68.868 0.039 0.000 1.018 67 T HN 0.401 nan 8.240 nan 0.000 0.493 68 K N 1.370 121.866 120.400 0.160 0.000 2.581 68 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 68 K C -1.712 175.060 176.600 0.288 0.000 0.966 68 K CA -0.660 55.732 56.287 0.174 0.000 0.811 68 K CB 1.161 33.729 32.500 0.114 0.000 1.223 68 K HN 0.452 nan 8.250 nan 0.000 0.438 69 L N 2.546 123.902 121.223 0.221 0.000 2.334 69 L HA 0.550 4.889 4.340 -0.000 0.000 0.277 69 L C -0.179 176.969 176.870 0.463 0.000 1.075 69 L CA 0.082 55.082 54.840 0.268 0.000 0.804 69 L CB 1.281 43.304 42.059 -0.059 0.000 1.174 69 L HN 0.649 nan 8.230 nan 0.000 0.438 70 E N 2.321 122.865 120.200 0.573 0.000 2.383 70 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 70 E C -1.292 175.511 176.600 0.338 0.000 0.918 70 E CA -0.709 55.973 56.400 0.469 0.000 0.764 70 E CB 2.615 32.594 29.700 0.464 0.000 1.252 70 E HN 0.351 nan 8.360 nan 0.000 0.449 71 I N 2.343 122.965 120.570 0.087 0.000 2.315 71 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 71 I C -0.374 175.706 176.117 -0.062 0.000 1.006 71 I CA -0.099 61.102 61.300 -0.165 0.000 1.265 71 I CB 0.712 38.498 38.000 -0.356 0.000 1.387 71 I HN 0.232 nan 8.210 nan 0.000 0.475 72 D N 4.635 124.988 120.400 -0.078 0.000 2.547 72 D HA 0.333 4.973 4.640 -0.000 0.000 0.231 72 D C -0.113 176.139 176.300 -0.080 0.000 1.099 72 D CA -0.560 53.415 54.000 -0.040 0.000 0.901 72 D CB 1.838 42.633 40.800 -0.009 0.000 1.478 72 D HN 0.397 nan 8.370 nan 0.000 0.471 73 K N 1.611 121.985 120.400 -0.044 0.000 2.412 73 K HA 0.339 4.659 4.320 -0.000 0.000 0.281 73 K C -2.272 174.290 176.600 -0.064 0.000 1.027 73 K CA -0.985 55.275 56.287 -0.045 0.000 0.989 73 K CB -0.715 31.780 32.500 -0.008 0.000 0.935 73 K HN 0.257 nan 8.250 nan 0.000 0.475 74 P HA 0.106 nan 4.420 nan 0.000 0.272 74 P C -0.741 176.540 177.300 -0.033 0.000 1.240 74 P CA -0.451 62.543 63.100 -0.177 0.000 0.791 74 P CB 0.164 31.778 31.700 -0.142 0.000 0.978 75 Y N -0.595 119.690 120.300 -0.026 0.000 2.721 75 Y HA 0.083 4.633 4.550 -0.000 0.000 0.329 75 Y C 2.368 178.258 175.900 -0.017 0.000 1.211 75 Y CA 0.304 58.392 58.100 -0.021 0.000 1.512 75 Y CB -1.464 36.981 38.460 -0.025 0.000 1.249 75 Y HN 0.567 nan 8.280 nan 0.000 0.549 76 E N 2.058 122.348 120.200 0.151 0.000 2.233 76 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 76 E C 1.764 178.403 176.600 0.065 0.000 1.004 76 E CA 1.888 58.333 56.400 0.075 0.000 0.819 76 E CB -1.208 28.520 29.700 0.047 0.000 0.738 76 E HN 0.853 nan 8.360 nan 0.000 0.478 77 D N 0.233 120.683 120.400 0.084 0.000 2.097 77 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 77 D C 1.890 178.231 176.300 0.068 0.000 0.984 77 D CA 1.865 55.904 54.000 0.064 0.000 0.826 77 D CB -0.536 40.296 40.800 0.054 0.000 0.973 77 D HN 0.751 nan 8.370 nan 0.000 0.460 78 T N -2.070 112.545 114.554 0.101 0.000 3.332 78 T HA 0.522 4.872 4.350 -0.000 0.000 0.385 78 T C -2.514 172.195 174.700 0.015 0.000 1.695 78 T CA -1.217 60.918 62.100 0.057 0.000 1.397 78 T CB 1.520 70.430 68.868 0.071 0.000 1.100 78 T HN 0.008 nan 8.240 nan 0.000 0.669 79 P HA 0.139 nan 4.420 nan 0.000 0.241 79 P C 0.549 177.832 177.300 -0.028 0.000 1.191 79 P CA 0.310 63.404 63.100 -0.010 0.000 0.771 79 P CB 0.156 31.855 31.700 -0.002 0.000 0.929 80 N N -0.024 118.660 118.700 -0.027 0.000 2.467 80 N HA 0.168 4.908 4.740 -0.000 0.000 0.278 80 N C -0.393 175.093 175.510 -0.039 0.000 1.306 80 N CA 0.109 53.141 53.050 -0.030 0.000 0.905 80 N CB 0.372 38.847 38.487 -0.019 0.000 1.236 80 N HN 0.227 nan 8.380 nan 0.000 0.509 81 Q N -0.866 118.897 119.800 -0.062 0.000 2.340 81 Q HA 0.471 4.811 4.340 -0.000 0.000 0.276 81 Q C -0.124 175.804 176.000 -0.119 0.000 1.048 81 Q CA -0.911 54.847 55.803 -0.074 0.000 0.832 81 Q CB 2.385 31.082 28.738 -0.069 0.000 1.373 81 Q HN 0.214 nan 8.270 nan 0.000 0.409 82 G N 1.644 110.391 108.800 -0.089 0.000 2.606 82 G HA2 0.235 4.195 3.960 -0.000 0.000 0.252 82 G HA3 0.235 4.195 3.960 -0.000 0.000 0.252 82 G C -0.308 174.487 174.900 -0.175 0.000 1.206 82 G CA -0.320 44.721 45.100 -0.099 0.000 0.861 82 G HN 0.500 nan 8.290 nan 0.000 0.561 83 N N -0.675 117.886 118.700 -0.232 0.000 2.417 83 N HA 0.443 5.183 4.740 -0.000 0.000 0.300 83 N C -1.193 174.195 175.510 -0.203 0.000 1.102 83 N CA -0.546 52.328 53.050 -0.293 0.000 0.886 83 N CB 2.456 40.642 38.487 -0.501 0.000 1.203 83 N HN 0.336 nan 8.380 nan 0.000 0.496 84 L N 1.721 122.856 121.223 -0.147 0.000 2.349 84 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 84 L C -1.348 175.442 176.870 -0.132 0.000 0.996 84 L CA -0.392 54.371 54.840 -0.128 0.000 0.825 84 L CB 0.927 42.947 42.059 -0.065 0.000 1.243 84 L HN 0.482 nan 8.230 nan 0.000 0.412 85 I N 5.937 126.390 120.570 -0.195 0.000 2.411 85 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 85 I C -0.763 175.372 176.117 0.028 0.000 1.012 85 I CA -0.630 60.591 61.300 -0.131 0.000 1.119 85 I CB 1.884 39.670 38.000 -0.355 0.000 1.261 85 I HN 0.258 nan 8.210 nan 0.000 0.448 86 V N 5.326 125.273 119.914 0.055 0.000 2.439 86 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 86 V C -0.226 175.940 176.094 0.119 0.000 1.039 86 V CA -0.554 61.801 62.300 0.092 0.000 0.913 86 V CB 1.630 33.491 31.823 0.062 0.000 0.983 86 V HN 0.754 nan 8.190 nan 0.000 0.460 87 N N 3.674 122.466 118.700 0.154 0.000 2.430 87 N HA 0.512 5.252 4.740 -0.000 0.000 0.290 87 N C -1.566 174.024 175.510 0.134 0.000 1.063 87 N CA -0.325 52.818 53.050 0.155 0.000 0.883 87 N CB 2.094 40.716 38.487 0.225 0.000 1.465 87 N HN 0.339 nan 8.380 nan 0.000 0.493 88 V N 2.653 122.608 119.914 0.068 0.000 2.448 88 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 88 V C -0.265 175.789 176.094 -0.068 0.000 1.025 88 V CA -0.653 61.661 62.300 0.024 0.000 0.859 88 V CB 1.474 33.309 31.823 0.021 0.000 0.988 88 V HN 0.645 nan 8.190 nan 0.000 0.431 89 E N 3.686 123.761 120.200 -0.209 0.000 2.176 89 E HA 0.518 4.868 4.350 -0.000 0.000 0.267 89 E C -1.063 175.398 176.600 -0.232 0.000 0.893 89 E CA -0.560 55.655 56.400 -0.309 0.000 0.761 89 E CB 2.112 31.461 29.700 -0.584 0.000 1.133 89 E HN 0.555 nan 8.360 nan 0.000 0.409 90 L N 5.147 126.286 121.223 -0.141 0.000 2.302 90 L HA 0.282 4.622 4.340 -0.000 0.000 0.285 90 L C -0.513 176.364 176.870 0.010 0.000 1.090 90 L CA -0.204 54.614 54.840 -0.036 0.000 0.866 90 L CB 0.139 42.108 42.059 -0.151 0.000 1.244 90 L HN 0.401 nan 8.230 nan 0.000 0.435 91 L N 5.549 126.834 121.223 0.104 0.000 2.436 91 L HA 0.224 4.564 4.340 -0.000 0.000 0.265 91 L C -1.304 175.753 176.870 0.312 0.000 1.168 91 L CA -1.523 53.392 54.840 0.126 0.000 0.815 91 L CB 0.813 42.923 42.059 0.085 0.000 1.109 91 L HN 0.365 nan 8.230 nan 0.000 0.462 92 P HA 0.010 nan 4.420 nan 0.000 0.245 92 P C 0.884 178.285 177.300 0.168 0.000 1.212 92 P CA 0.361 63.614 63.100 0.256 0.000 0.774 92 P CB 0.224 32.019 31.700 0.158 0.000 0.999 93 L N -1.462 119.849 121.223 0.146 0.000 2.554 93 L HA 0.162 4.502 4.340 -0.000 0.000 0.226 93 L C 2.120 179.032 176.870 0.070 0.000 1.137 93 L CA 0.835 55.731 54.840 0.094 0.000 0.863 93 L CB -1.086 41.031 42.059 0.097 0.000 0.985 93 L HN -0.053 nan 8.230 nan 0.000 0.451 94 A N -2.141 120.738 122.820 0.098 0.000 2.140 94 A HA 0.231 4.551 4.320 -0.000 0.000 0.209 94 A C 0.231 177.750 177.584 -0.109 0.000 1.181 94 A CA 0.349 52.425 52.037 0.066 0.000 0.824 94 A CB 0.181 19.324 19.000 0.239 0.000 0.879 94 A HN 0.265 nan 8.150 nan 0.000 0.480 95 Y N -1.814 118.223 120.300 -0.439 0.000 2.604 95 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 95 Y C 0.562 176.254 175.900 -0.346 0.000 1.158 95 Y CA -0.747 56.975 58.100 -0.631 0.000 1.056 95 Y CB 0.964 38.526 38.460 -1.496 0.000 1.330 95 Y HN 0.178 nan 8.280 nan 0.000 0.457 96 E N 1.595 121.800 120.200 0.009 0.000 2.051 96 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 96 E C 0.909 177.630 176.600 0.201 0.000 0.991 96 E CA 1.727 58.180 56.400 0.088 0.000 0.799 96 E CB 0.007 29.712 29.700 0.009 0.000 0.748 96 E HN 0.760 nan 8.360 nan 0.000 0.449 97 T N -0.065 114.680 114.554 0.317 0.000 3.591 97 T HA 0.241 4.591 4.350 -0.000 0.000 0.232 97 T C -0.482 174.441 174.700 0.373 0.000 1.116 97 T CA -0.132 62.095 62.100 0.212 0.000 1.063 97 T CB -0.436 68.495 68.868 0.104 0.000 1.227 97 T HN -0.107 nan 8.240 nan 0.000 0.685 98 F N 1.793 121.751 119.950 0.013 0.000 2.710 98 F HA 0.430 4.957 4.527 0.000 0.000 0.345 98 F C 0.702 176.503 175.800 0.003 0.000 1.362 98 F CA -1.654 56.339 58.000 -0.011 0.000 1.175 98 F CB 0.212 39.231 39.000 0.031 0.000 1.561 98 F HN 0.493 nan 8.300 nan 0.000 0.593 99 E N 2.777 123.032 120.200 0.091 0.000 2.492 99 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 99 E C -1.998 174.615 176.600 0.022 0.000 1.047 99 E CA -0.791 55.636 56.400 0.045 0.000 0.968 99 E CB -0.694 29.011 29.700 0.008 0.000 0.960 99 E HN 0.300 nan 8.360 nan 0.000 0.452 100 P HA 0.424 nan 4.420 nan 0.000 0.338 100 P C 0.843 178.137 177.300 -0.010 0.000 1.417 100 P CA 0.824 63.933 63.100 0.016 0.000 0.868 100 P CB -0.479 31.237 31.700 0.028 0.000 2.131 101 G N -0.435 108.363 108.800 -0.003 0.000 2.870 101 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 101 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 101 G C -2.564 172.323 174.900 -0.021 0.000 1.556 101 G CA -0.577 44.518 45.100 -0.009 0.000 1.042 101 G HN 0.492 nan 8.290 nan 0.000 0.592 102 P HA 0.207 nan 4.420 nan 0.000 0.266 102 P C -1.721 175.560 177.300 -0.032 0.000 1.180 102 P CA -0.332 62.760 63.100 -0.015 0.000 0.765 102 P CB 0.032 31.732 31.700 0.001 0.000 0.806 103 P HA 0.145 nan 4.420 nan 0.000 0.280 103 P C -0.909 176.353 177.300 -0.064 0.000 1.244 103 P CA -0.196 62.864 63.100 -0.066 0.000 0.784 103 P CB 0.692 32.354 31.700 -0.064 0.000 0.913 104 D N 1.247 121.592 120.400 -0.092 0.000 2.193 104 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 104 D C 0.802 177.049 176.300 -0.087 0.000 1.034 104 D CA -0.597 53.352 54.000 -0.086 0.000 0.902 104 D CB 1.272 42.014 40.800 -0.097 0.000 1.182 104 D HN 0.554 nan 8.370 nan 0.000 0.436 105 E N 1.328 121.489 120.200 -0.064 0.000 3.883 105 E HA -0.441 3.909 4.350 -0.000 0.000 0.217 105 E C 1.373 177.940 176.600 -0.055 0.000 1.230 105 E CA 2.647 59.013 56.400 -0.056 0.000 2.071 105 E CB -0.667 28.997 29.700 -0.059 0.000 1.857 105 E HN 0.703 nan 8.360 nan 0.000 0.270 106 N N 0.247 118.903 118.700 -0.073 0.000 2.104 106 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 106 N C 1.811 177.295 175.510 -0.044 0.000 1.024 106 N CA 1.416 54.433 53.050 -0.055 0.000 0.853 106 N CB -0.410 38.033 38.487 -0.072 0.000 1.008 106 N HN 0.371 nan 8.380 nan 0.000 0.424 107 A N 1.943 124.721 122.820 -0.069 0.000 1.865 107 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 107 A C 2.377 179.944 177.584 -0.029 0.000 1.191 107 A CA 1.091 53.094 52.037 -0.056 0.000 0.623 107 A CB -0.785 18.165 19.000 -0.084 0.000 0.826 107 A HN 0.175 nan 8.150 nan 0.000 0.444 108 I N -0.773 119.780 120.570 -0.030 0.000 2.179 108 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 108 I C 2.652 178.763 176.117 -0.010 0.000 1.088 108 I CA 1.756 63.048 61.300 -0.014 0.000 1.357 108 I CB -0.319 37.671 38.000 -0.017 0.000 1.051 108 I HN 0.508 nan 8.210 nan 0.000 0.409 109 E N 1.116 121.306 120.200 -0.016 0.000 2.058 109 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 109 E C 2.378 178.974 176.600 -0.007 0.000 0.997 109 E CA 1.388 57.780 56.400 -0.013 0.000 0.801 109 E CB -0.061 29.629 29.700 -0.017 0.000 0.746 109 E HN 0.441 nan 8.360 nan 0.000 0.450 110 L N 0.388 121.609 121.223 -0.002 0.000 2.012 110 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 110 L C 2.706 179.584 176.870 0.013 0.000 1.073 110 L CA 1.359 56.203 54.840 0.006 0.000 0.748 110 L CB -0.502 41.564 42.059 0.011 0.000 0.891 110 L HN 0.177 nan 8.230 nan 0.000 0.431 111 A N 0.114 122.943 122.820 0.016 0.000 1.883 111 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 111 A C 2.372 179.969 177.584 0.022 0.000 1.186 111 A CA 1.863 53.917 52.037 0.027 0.000 0.624 111 A CB -0.551 18.469 19.000 0.033 0.000 0.822 111 A HN 0.357 nan 8.150 nan 0.000 0.444 112 R N -0.862 119.645 120.500 0.011 0.000 2.092 112 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 112 R C 2.021 178.323 176.300 0.003 0.000 1.119 112 R CA 1.319 57.423 56.100 0.006 0.000 0.970 112 R CB -0.559 29.741 30.300 -0.001 0.000 0.864 112 R HN 0.396 nan 8.270 nan 0.000 0.440 113 V N 0.545 120.458 119.914 -0.001 0.000 2.358 113 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 113 V C 2.321 178.417 176.094 0.003 0.000 1.047 113 V CA 1.492 63.788 62.300 -0.007 0.000 1.035 113 V CB -0.227 31.587 31.823 -0.015 0.000 0.658 113 V HN 0.116 nan 8.190 nan 0.000 0.452 114 V N 0.284 120.206 119.914 0.014 0.000 2.295 114 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 114 V C 2.421 178.531 176.094 0.028 0.000 1.049 114 V CA 2.337 64.653 62.300 0.026 0.000 1.024 114 V CB -0.663 31.181 31.823 0.035 0.000 0.648 114 V HN 0.696 nan 8.190 nan 0.000 0.447 115 D N 0.139 120.553 120.400 0.024 0.000 2.127 115 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 115 D C 2.336 178.647 176.300 0.018 0.000 1.000 115 D CA 1.838 55.850 54.000 0.021 0.000 0.839 115 D CB -0.032 40.779 40.800 0.018 0.000 0.955 115 D HN 0.357 nan 8.370 nan 0.000 0.446 116 R N -0.105 120.402 120.500 0.012 0.000 2.120 116 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 116 R C 2.481 178.790 176.300 0.016 0.000 1.123 116 R CA 1.402 57.508 56.100 0.009 0.000 0.975 116 R CB -0.077 30.223 30.300 -0.001 0.000 0.866 116 R HN 0.250 nan 8.270 nan 0.000 0.446 117 S N -0.188 115.524 115.700 0.019 0.000 2.528 117 S HA 0.072 4.542 4.470 -0.000 0.000 0.219 117 S C 1.811 176.444 174.600 0.056 0.000 0.985 117 S CA 0.238 58.457 58.200 0.031 0.000 0.914 117 S CB 0.039 63.253 63.200 0.023 0.000 0.776 117 S HN 0.180 nan 8.310 nan 0.000 0.526 118 L N 0.504 121.755 121.223 0.047 0.000 2.202 118 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 118 L C 2.976 179.865 176.870 0.033 0.000 1.083 118 L CA 0.699 55.568 54.840 0.049 0.000 0.790 118 L CB -0.274 41.805 42.059 0.035 0.000 0.942 118 L HN 0.262 nan 8.230 nan 0.000 0.452 119 R N 0.282 120.796 120.500 0.023 0.000 2.066 119 R HA -0.109 4.231 4.340 -0.000 0.000 0.224 119 R C 1.617 177.930 176.300 0.022 0.000 1.122 119 R CA 1.458 57.566 56.100 0.013 0.000 0.974 119 R CB 0.061 30.367 30.300 0.011 0.000 0.871 119 R HN 0.228 nan 8.270 nan 0.000 0.435 120 D N 0.040 120.458 120.400 0.030 0.000 2.269 120 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 120 D C 1.699 178.034 176.300 0.058 0.000 0.963 120 D CA 1.353 55.373 54.000 0.034 0.000 0.864 120 D CB 0.118 40.933 40.800 0.025 0.000 0.936 120 D HN 0.311 nan 8.370 nan 0.000 0.505 121 S N -0.024 115.726 115.700 0.083 0.000 2.527 121 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 121 S C 1.013 175.713 174.600 0.166 0.000 0.985 121 S CA -0.061 58.233 58.200 0.157 0.000 0.921 121 S CB -0.012 63.316 63.200 0.214 0.000 0.772 121 S HN 0.044 nan 8.310 nan 0.000 0.529 122 K N 0.240 120.676 120.400 0.060 0.000 2.975 122 K HA -0.251 4.069 4.320 -0.000 0.000 0.257 122 K C 1.118 177.629 176.600 -0.149 0.000 1.005 122 K CA 0.360 56.633 56.287 -0.023 0.000 0.738 122 K CB -1.755 30.735 32.500 -0.017 0.000 1.236 122 K HN 0.608 nan 8.250 nan 0.000 0.483 123 A N -0.002 122.770 122.820 -0.081 0.000 1.940 123 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 123 A C 0.854 178.306 177.584 -0.219 0.000 1.176 123 A CA 1.223 53.143 52.037 -0.195 0.000 0.631 123 A CB 0.048 19.104 19.000 0.093 0.000 0.814 123 A HN 0.315 nan 8.150 nan 0.000 0.446 124 L N 0.223 121.368 121.223 -0.130 0.000 2.287 124 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 124 L C -1.141 175.657 176.870 -0.119 0.000 1.022 124 L CA -0.691 54.066 54.840 -0.138 0.000 0.814 124 L CB 1.379 43.377 42.059 -0.102 0.000 1.217 124 L HN 0.074 nan 8.230 nan 0.000 0.420 125 D N 4.450 124.771 120.400 -0.131 0.000 2.374 125 D HA 0.146 4.786 4.640 -0.000 0.000 0.240 125 D C 1.088 177.346 176.300 -0.071 0.000 1.229 125 D CA 0.177 54.119 54.000 -0.096 0.000 0.895 125 D CB 0.695 41.437 40.800 -0.098 0.000 1.046 125 D HN 0.643 nan 8.370 nan 0.000 0.498 126 L N 2.366 123.555 121.223 -0.057 0.000 2.291 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 126 L C 2.395 179.243 176.870 -0.038 0.000 1.120 126 L CA 1.122 55.932 54.840 -0.049 0.000 0.799 126 L CB -0.413 41.616 42.059 -0.050 0.000 0.925 126 L HN 0.440 nan 8.230 nan 0.000 0.446 127 T N -3.591 110.943 114.554 -0.034 0.000 2.995 127 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 127 T C 1.718 176.407 174.700 -0.017 0.000 1.091 127 T CA 0.704 62.789 62.100 -0.025 0.000 1.128 127 T CB -0.111 68.744 68.868 -0.022 0.000 0.891 127 T HN 0.156 nan 8.240 nan 0.000 0.492 128 K N 0.237 120.625 120.400 -0.020 0.000 2.444 128 K HA 0.367 4.687 4.320 -0.000 0.000 0.193 128 K C 1.010 177.626 176.600 0.026 0.000 1.024 128 K CA 0.016 56.297 56.287 -0.009 0.000 1.077 128 K CB -0.070 32.412 32.500 -0.030 0.000 0.833 128 K HN 0.365 nan 8.250 nan 0.000 0.517 129 L N 0.868 122.116 121.223 0.041 0.000 2.741 129 L HA 0.149 4.489 4.340 -0.000 0.000 0.237 129 L C -0.446 176.503 176.870 0.132 0.000 1.178 129 L CA -0.360 54.563 54.840 0.137 0.000 0.973 129 L CB 0.821 42.946 42.059 0.110 0.000 1.255 129 L HN -0.158 nan 8.230 nan 0.000 0.498 130 V N 0.632 120.574 119.914 0.046 0.000 2.498 130 V HA 0.168 4.288 4.120 -0.000 0.000 0.279 130 V C 1.074 177.154 176.094 -0.024 0.000 1.048 130 V CA -0.040 62.253 62.300 -0.013 0.000 0.967 130 V CB 1.603 33.411 31.823 -0.025 0.000 0.988 130 V HN 0.178 nan 8.190 nan 0.000 0.473 131 I N 2.954 123.464 120.570 -0.100 0.000 3.716 131 I HA 0.249 4.419 4.170 -0.000 0.000 0.229 131 I C 1.356 177.425 176.117 -0.080 0.000 1.022 131 I CA 0.675 61.906 61.300 -0.115 0.000 1.503 131 I CB -0.200 37.652 38.000 -0.248 0.000 1.378 131 I HN 0.661 nan 8.210 nan 0.000 0.449 132 E N 2.981 123.124 120.200 -0.095 0.000 2.081 132 E HA 0.381 4.731 4.350 -0.000 0.000 0.281 132 E C -2.547 174.016 176.600 -0.061 0.000 0.986 132 E CA -2.307 54.054 56.400 -0.065 0.000 0.796 132 E CB -0.444 29.219 29.700 -0.063 0.000 1.085 132 E HN 0.118 nan 8.360 nan 0.000 0.398 133 P HA 0.109 nan 4.420 nan 0.000 0.261 133 P C 1.314 178.591 177.300 -0.038 0.000 1.173 133 P CA 1.818 64.894 63.100 -0.039 0.000 0.760 133 P CB 1.041 32.724 31.700 -0.027 0.000 0.783 134 G N 1.463 110.239 108.800 -0.040 0.000 2.382 134 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.259 134 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.259 134 G C 1.276 176.154 174.900 -0.037 0.000 1.009 134 G CA 1.169 46.249 45.100 -0.033 0.000 0.625 134 G HN 0.807 nan 8.290 nan 0.000 0.541 135 K N -0.556 119.816 120.400 -0.047 0.000 2.141 135 K HA 0.692 5.012 4.320 -0.000 0.000 0.202 135 K C 1.365 177.923 176.600 -0.072 0.000 1.045 135 K CA 2.096 58.353 56.287 -0.051 0.000 0.971 135 K CB -0.100 32.372 32.500 -0.048 0.000 0.795 135 K HN 2.084 nan 8.250 nan 0.000 0.459 136 S N -0.583 115.058 115.700 -0.099 0.000 2.566 136 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 136 S C -0.567 173.923 174.600 -0.184 0.000 1.157 136 S CA -0.121 57.992 58.200 -0.144 0.000 0.938 136 S CB 0.867 63.966 63.200 -0.169 0.000 1.087 136 S HN 1.104 nan 8.310 nan 0.000 0.474 137 V N -0.815 118.978 119.914 -0.202 0.000 3.141 137 V HA 0.804 4.923 4.120 -0.000 0.000 0.312 137 V C -1.194 174.774 176.094 -0.208 0.000 1.157 137 V CA -1.534 60.651 62.300 -0.193 0.000 1.041 137 V CB 0.866 32.611 31.823 -0.129 0.000 1.071 137 V HN 0.984 nan 8.190 nan 0.000 0.441 138 W N 0.412 121.668 121.300 -0.073 0.000 2.287 138 W HA 0.601 5.261 4.660 0.000 0.000 0.313 138 W C 0.353 176.805 176.519 -0.112 0.000 1.267 138 W CA 0.042 57.351 57.345 -0.060 0.000 1.201 138 W CB 1.373 30.805 29.460 -0.048 0.000 1.196 138 W HN 0.613 nan 8.180 nan 0.000 0.536 139 T N 3.295 117.966 114.554 0.195 0.000 2.749 139 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 139 T C -0.485 174.201 174.700 -0.023 0.000 0.970 139 T CA -0.603 61.469 62.100 -0.048 0.000 0.980 139 T CB 0.794 69.561 68.868 -0.168 0.000 0.924 139 T HN 0.052 nan 8.240 nan 0.000 0.456 140 V N 4.664 124.503 119.914 -0.125 0.000 2.334 140 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 140 V C -0.626 175.405 176.094 -0.105 0.000 1.040 140 V CA -0.988 61.278 62.300 -0.057 0.000 0.866 140 V CB 0.076 31.863 31.823 -0.060 0.000 1.019 140 V HN 0.843 nan 8.190 nan 0.000 0.468 141 W N 5.659 126.990 121.300 0.052 0.000 2.358 141 W HA 0.529 5.189 4.660 -0.000 0.000 0.307 141 W C -0.192 176.353 176.519 0.043 0.000 1.203 141 W CA -0.474 56.904 57.345 0.056 0.000 1.279 141 W CB 0.915 30.413 29.460 0.063 0.000 1.264 141 W HN 0.354 nan 8.180 nan 0.000 0.474 142 L N 5.518 126.886 121.223 0.242 0.000 2.272 142 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 142 L C -0.674 176.323 176.870 0.211 0.000 1.032 142 L CA -0.239 54.707 54.840 0.177 0.000 0.810 142 L CB 0.614 42.739 42.059 0.109 0.000 1.205 142 L HN 0.293 nan 8.230 nan 0.000 0.422 143 D N 5.045 125.559 120.400 0.190 0.000 2.481 143 D HA 0.334 4.974 4.640 -0.000 0.000 0.246 143 D C -0.996 175.450 176.300 0.244 0.000 1.109 143 D CA -0.126 54.011 54.000 0.228 0.000 0.845 143 D CB 2.427 43.333 40.800 0.177 0.000 1.160 143 D HN 0.232 nan 8.370 nan 0.000 0.534 144 V N 3.555 123.649 119.914 0.299 0.000 2.357 144 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 144 V C -0.917 175.396 176.094 0.364 0.000 1.018 144 V CA -0.638 61.819 62.300 0.261 0.000 0.841 144 V CB 0.803 32.713 31.823 0.145 0.000 0.991 144 V HN 0.379 nan 8.190 nan 0.000 0.437 145 Y N 3.463 123.793 120.300 0.051 0.000 2.334 145 Y HA 0.506 5.056 4.550 -0.000 0.000 0.336 145 Y C 0.138 176.071 175.900 0.055 0.000 0.960 145 Y CA -1.017 57.117 58.100 0.057 0.000 1.164 145 Y CB 2.034 40.529 38.460 0.058 0.000 1.155 145 Y HN 0.392 nan 8.280 nan 0.000 0.478 146 V N 6.354 126.335 119.914 0.112 0.000 2.408 146 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 146 V C 0.807 176.985 176.094 0.140 0.000 1.047 146 V CA 0.002 62.368 62.300 0.110 0.000 0.937 146 V CB 0.704 32.598 31.823 0.118 0.000 0.999 146 V HN 0.806 nan 8.190 nan 0.000 0.472 147 L N 2.114 123.406 121.223 0.115 0.000 2.408 147 L HA 0.429 4.769 4.340 -0.000 0.000 0.215 147 L C 0.268 177.195 176.870 0.095 0.000 1.081 147 L CA 0.546 55.452 54.840 0.110 0.000 0.840 147 L CB 0.284 42.390 42.059 0.079 0.000 1.002 147 L HN 0.542 nan 8.230 nan 0.000 0.468 148 D N -0.983 119.466 120.400 0.082 0.000 2.855 148 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 148 D C -1.598 174.759 176.300 0.095 0.000 1.277 148 D CA -0.448 53.593 54.000 0.069 0.000 0.918 148 D CB 1.403 42.219 40.800 0.027 0.000 1.462 148 D HN -0.096 nan 8.370 nan 0.000 0.559 149 Y N 2.136 122.447 120.300 0.019 0.000 2.535 149 Y HA 0.457 5.007 4.550 -0.000 0.000 0.349 149 Y C 1.262 177.191 175.900 0.048 0.000 0.992 149 Y CA -0.017 58.119 58.100 0.061 0.000 1.248 149 Y CB 1.091 39.587 38.460 0.062 0.000 1.124 149 Y HN 0.549 nan 8.280 nan 0.000 0.520 150 G N 2.857 111.679 108.800 0.036 0.000 3.159 150 G HA2 0.428 4.387 3.960 -0.000 0.000 0.232 150 G HA3 0.428 4.387 3.960 -0.000 0.000 0.232 150 G C 0.384 175.331 174.900 0.078 0.000 1.116 150 G CA 0.172 45.316 45.100 0.072 0.000 0.767 150 G HN 1.126 nan 8.290 nan 0.000 0.547 151 G N 0.290 109.098 108.800 0.014 0.000 2.690 151 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 151 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 151 G C -0.029 174.822 174.900 -0.080 0.000 1.277 151 G CA 0.086 45.219 45.100 0.056 0.000 0.799 151 G HN 1.295 nan 8.290 nan 0.000 0.613 152 N N -1.217 117.465 118.700 -0.030 0.000 2.696 152 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 152 N C 1.348 176.811 175.510 -0.078 0.000 1.031 152 N CA 1.680 54.712 53.050 -0.029 0.000 0.730 152 N CB -0.889 37.593 38.487 -0.008 0.000 0.894 152 N HN 1.445 nan 8.380 nan 0.000 0.544 153 V N 0.359 120.175 119.914 -0.163 0.000 2.427 153 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 153 V C 2.335 178.396 176.094 -0.057 0.000 1.051 153 V CA 1.569 63.760 62.300 -0.181 0.000 1.048 153 V CB -0.486 31.168 31.823 -0.281 0.000 0.666 153 V HN 0.578 nan 8.190 nan 0.000 0.456 154 L N 0.857 122.069 121.223 -0.018 0.000 2.013 154 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 154 L C 2.043 178.931 176.870 0.031 0.000 1.073 154 L CA 2.249 57.096 54.840 0.011 0.000 0.753 154 L CB -0.943 41.125 42.059 0.016 0.000 0.890 154 L HN 0.323 nan 8.230 nan 0.000 0.432 155 D N -0.246 120.186 120.400 0.054 0.000 2.144 155 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 155 D C 2.194 178.531 176.300 0.062 0.000 0.978 155 D CA 1.484 55.540 54.000 0.093 0.000 0.833 155 D CB -0.308 40.607 40.800 0.191 0.000 0.961 155 D HN 0.508 nan 8.370 nan 0.000 0.470 156 A N 0.058 122.902 122.820 0.039 0.000 2.015 156 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 156 A C 2.394 179.982 177.584 0.007 0.000 1.163 156 A CA 0.918 52.962 52.037 0.012 0.000 0.646 156 A CB -0.721 18.273 19.000 -0.010 0.000 0.806 156 A HN 0.325 nan 8.150 nan 0.000 0.448 157 C N -1.431 117.877 119.300 0.014 0.000 2.489 157 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 157 C C 2.982 177.993 174.990 0.035 0.000 1.266 157 C CA 1.390 60.424 59.018 0.027 0.000 1.707 157 C CB -1.359 26.398 27.740 0.029 0.000 2.059 157 C HN 0.630 nan 8.230 nan 0.000 0.481 158 T N 2.080 116.656 114.554 0.036 0.000 2.620 158 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 158 T C 1.669 176.392 174.700 0.038 0.000 1.044 158 T CA 1.696 63.822 62.100 0.043 0.000 1.161 158 T CB -0.467 68.430 68.868 0.049 0.000 0.862 158 T HN 0.457 nan 8.240 nan 0.000 0.438 159 L N 0.593 121.827 121.223 0.019 0.000 1.994 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 159 L C 3.139 180.010 176.870 0.001 0.000 1.071 159 L CA 1.385 56.222 54.840 -0.004 0.000 0.745 159 L CB -0.837 41.199 42.059 -0.039 0.000 0.892 159 L HN 0.261 nan 8.230 nan 0.000 0.431 160 A N -0.505 122.317 122.820 0.003 0.000 1.940 160 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 160 A C 2.504 180.113 177.584 0.041 0.000 1.176 160 A CA 2.190 54.234 52.037 0.013 0.000 0.631 160 A CB -0.566 18.444 19.000 0.016 0.000 0.814 160 A HN 0.411 nan 8.150 nan 0.000 0.446 161 S N -0.529 115.202 115.700 0.052 0.000 2.338 161 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 161 S C 1.929 176.579 174.600 0.084 0.000 1.032 161 S CA 1.333 59.573 58.200 0.067 0.000 0.999 161 S CB -0.626 62.613 63.200 0.065 0.000 0.905 161 S HN 0.336 nan 8.310 nan 0.000 0.439 162 V N 2.320 122.291 119.914 0.095 0.000 2.282 162 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 162 V C 2.647 178.860 176.094 0.198 0.000 1.057 162 V CA 1.935 64.328 62.300 0.156 0.000 1.032 162 V CB -1.253 30.644 31.823 0.123 0.000 0.645 162 V HN 0.554 nan 8.190 nan 0.000 0.447 163 A N -0.290 122.592 122.820 0.103 0.000 1.877 163 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 163 A C 2.436 180.088 177.584 0.114 0.000 1.186 163 A CA 2.150 54.241 52.037 0.090 0.000 0.620 163 A CB -0.839 18.177 19.000 0.028 0.000 0.822 163 A HN 0.601 nan 8.150 nan 0.000 0.443 164 A N -0.242 122.630 122.820 0.086 0.000 1.902 164 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 164 A C 2.183 179.803 177.584 0.059 0.000 1.181 164 A CA 1.560 53.639 52.037 0.070 0.000 0.623 164 A CB -0.642 18.394 19.000 0.061 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.443 165 L N -2.442 118.820 121.223 0.065 0.000 2.046 165 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 165 L C 2.532 179.368 176.870 -0.057 0.000 1.077 165 L CA 1.473 56.308 54.840 -0.009 0.000 0.747 165 L CB -0.641 41.405 42.059 -0.021 0.000 0.896 165 L HN 0.448 nan 8.230 nan 0.000 0.432 166 Y N -0.439 119.847 120.300 -0.024 0.000 2.352 166 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 166 Y C 2.484 178.364 175.900 -0.032 0.000 1.136 166 Y CA 1.310 59.394 58.100 -0.026 0.000 1.227 166 Y CB -0.302 38.154 38.460 -0.007 0.000 0.991 166 Y HN 0.273 nan 8.280 nan 0.000 0.545 167 N N -0.297 118.465 118.700 0.103 0.000 2.463 167 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 167 N C -0.237 175.259 175.510 -0.023 0.000 1.078 167 N CA 0.292 53.369 53.050 0.045 0.000 0.902 167 N CB 0.157 38.677 38.487 0.054 0.000 0.970 167 N HN 0.117 nan 8.380 nan 0.000 0.451 168 T N 1.605 116.120 114.554 -0.065 0.000 2.870 168 T HA 0.121 4.471 4.350 -0.000 0.000 0.300 168 T C -0.037 174.540 174.700 -0.204 0.000 0.989 168 T CA 0.234 62.258 62.100 -0.127 0.000 1.139 168 T CB 1.141 69.921 68.868 -0.147 0.000 0.920 168 T HN -0.014 nan 8.240 nan 0.000 0.537 169 K N 2.544 122.782 120.400 -0.271 0.000 2.213 169 K HA 0.512 4.832 4.320 -0.000 0.000 0.270 169 K C -0.578 175.610 176.600 -0.687 0.000 1.002 169 K CA -0.473 55.556 56.287 -0.430 0.000 0.868 169 K CB 1.230 33.462 32.500 -0.448 0.000 1.093 169 K HN 0.332 nan 8.250 nan 0.000 0.454 170 V N 4.199 123.746 119.914 -0.612 0.000 2.644 170 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 170 V C -0.326 175.404 176.094 -0.606 0.000 1.053 170 V CA -0.652 61.260 62.300 -0.647 0.000 0.987 170 V CB 0.472 32.018 31.823 -0.462 0.000 1.006 170 V HN 0.580 nan 8.190 nan 0.000 0.472 171 Y N 0.867 121.104 120.300 -0.105 0.000 2.596 171 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 171 Y C 0.780 176.769 175.900 0.148 0.000 1.167 171 Y CA -0.818 57.312 58.100 0.049 0.000 1.246 171 Y CB 0.854 39.365 38.460 0.086 0.000 1.347 171 Y HN 0.610 nan 8.280 nan 0.000 0.515 172 K N 0.250 120.843 120.400 0.322 0.000 2.382 172 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 172 K C -0.784 175.949 176.600 0.221 0.000 1.009 172 K CA -0.377 56.039 56.287 0.214 0.000 0.970 172 K CB -0.258 32.329 32.500 0.145 0.000 0.934 172 K HN 0.537 nan 8.250 nan 0.000 0.479 173 V N 0.774 120.785 119.914 0.162 0.000 2.250 173 V HA 0.511 4.631 4.120 -0.000 0.000 0.268 173 V C 0.500 176.619 176.094 0.042 0.000 1.043 173 V CA -0.666 61.697 62.300 0.104 0.000 0.814 173 V CB 0.094 31.962 31.823 0.076 0.000 1.072 173 V HN 0.953 nan 8.190 nan 0.000 0.451 174 E N 2.245 122.466 120.200 0.035 0.000 2.220 174 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 174 E C 0.366 176.964 176.600 -0.003 0.000 1.099 174 E CA 0.551 56.961 56.400 0.017 0.000 0.907 174 E CB 0.409 30.119 29.700 0.017 0.000 1.022 174 E HN 1.085 nan 8.360 nan 0.000 0.428 181 S N 0.253 115.937 115.700 -0.026 0.000 2.570 181 S HA 0.852 5.322 4.470 -0.000 0.000 0.286 181 S C -0.462 174.140 174.600 0.004 0.000 1.099 181 S CA -0.166 58.027 58.200 -0.013 0.000 0.913 181 S CB 1.578 64.775 63.200 -0.006 0.000 1.085 181 S HN 1.622 nan 8.310 nan 0.000 0.480 182 V N 2.622 122.551 119.914 0.025 0.000 2.686 182 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 182 V C 0.355 176.475 176.094 0.043 0.000 1.057 182 V CA -1.002 61.348 62.300 0.082 0.000 1.012 182 V CB 1.438 33.348 31.823 0.144 0.000 1.006 182 V HN 0.900 nan 8.190 nan 0.000 0.477 183 N N 2.669 121.406 118.700 0.062 0.000 2.524 183 N HA 0.264 5.004 4.740 -0.000 0.000 0.261 183 N C 0.021 175.467 175.510 -0.106 0.000 0.998 183 N CA -0.567 52.481 53.050 -0.004 0.000 0.915 183 N CB 1.108 39.615 38.487 0.033 0.000 1.187 183 N HN 0.644 nan 8.380 nan 0.000 0.507 184 K N 2.072 122.296 120.400 -0.293 0.000 2.627 184 K HA 0.057 4.377 4.320 -0.000 0.000 0.212 184 K C 0.225 176.515 176.600 -0.517 0.000 1.041 184 K CA 0.037 55.850 56.287 -0.790 0.000 1.205 184 K CB -0.011 32.080 32.500 -0.681 0.000 0.936 184 K HN 0.586 nan 8.250 nan 0.000 0.489 185 N N -1.615 116.996 118.700 -0.149 0.000 2.036 185 N HA -0.041 4.699 4.740 -0.000 0.000 0.228 185 N C -0.325 175.246 175.510 0.102 0.000 1.368 185 N CA -0.062 52.998 53.050 0.016 0.000 0.846 185 N CB 0.138 38.618 38.487 -0.012 0.000 1.145 185 N HN 0.036 nan 8.380 nan 0.000 0.502 186 E N 1.085 121.366 120.200 0.135 0.000 2.028 186 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 186 E C -0.598 176.140 176.600 0.229 0.000 0.962 186 E CA -0.765 55.721 56.400 0.143 0.000 0.784 186 E CB 0.659 30.418 29.700 0.099 0.000 1.114 186 E HN 0.198 nan 8.360 nan 0.000 0.414 187 V N 3.809 123.830 119.914 0.177 0.000 2.439 187 V HA 0.004 4.124 4.120 -0.000 0.000 0.271 187 V C 1.575 177.672 176.094 0.005 0.000 1.040 187 V CA -0.024 62.312 62.300 0.060 0.000 1.002 187 V CB 0.973 32.787 31.823 -0.015 0.000 1.000 187 V HN 0.733 nan 8.190 nan 0.000 0.477 188 V N 4.528 124.429 119.914 -0.022 0.000 2.446 188 V HA 0.306 4.426 4.120 -0.000 0.000 0.244 188 V C 1.260 177.324 176.094 -0.051 0.000 1.039 188 V CA 1.992 64.287 62.300 -0.009 0.000 1.045 188 V CB 0.089 31.934 31.823 0.037 0.000 0.681 188 V HN 1.059 nan 8.190 nan 0.000 0.459 189 G N -1.163 107.569 108.800 -0.114 0.000 2.474 189 G HA2 0.322 4.282 3.960 -0.000 0.000 0.234 189 G HA3 0.322 4.282 3.960 -0.000 0.000 0.234 189 G C -1.460 173.336 174.900 -0.174 0.000 1.204 189 G CA -0.633 44.398 45.100 -0.115 0.000 0.939 189 G HN 0.027 nan 8.290 nan 0.000 0.491 190 K N -0.641 119.664 120.400 -0.159 0.000 2.313 190 K HA 0.642 4.962 4.320 -0.000 0.000 0.235 190 K C -0.979 175.487 176.600 -0.223 0.000 1.035 190 K CA -0.935 55.238 56.287 -0.190 0.000 0.868 190 K CB 2.198 34.610 32.500 -0.146 0.000 1.232 190 K HN 0.207 nan 8.250 nan 0.000 0.459 191 L N 3.048 124.116 121.223 -0.259 0.000 2.456 191 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 191 L C -1.883 174.837 176.870 -0.249 0.000 1.189 191 L CA -1.337 53.342 54.840 -0.269 0.000 0.846 191 L CB -0.180 41.710 42.059 -0.283 0.000 1.111 191 L HN 0.397 nan 8.230 nan 0.000 0.475 192 P HA 0.103 nan 4.420 nan 0.000 0.249 192 P C -0.895 176.279 177.300 -0.210 0.000 1.737 192 P CA 0.073 63.071 63.100 -0.169 0.000 1.128 192 P CB -0.228 31.402 31.700 -0.117 0.000 1.942 193 L N 3.007 124.065 121.223 -0.275 0.000 2.282 193 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 193 L C 1.640 178.368 176.870 -0.237 0.000 1.033 193 L CA -0.587 54.057 54.840 -0.326 0.000 0.807 193 L CB 0.985 42.657 42.059 -0.645 0.000 1.209 193 L HN 0.053 nan 8.230 nan 0.000 0.423 194 N N 2.150 120.657 118.700 -0.323 0.000 2.207 194 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 194 N C -0.701 174.651 175.510 -0.263 0.000 1.020 194 N CA 1.144 53.950 53.050 -0.407 0.000 0.858 194 N CB 0.259 38.291 38.487 -0.759 0.000 0.991 194 N HN 0.558 nan 8.380 nan 0.000 0.427 195 Y N -2.780 117.600 120.300 0.134 0.000 2.732 195 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 195 Y C -3.023 173.020 175.900 0.239 0.000 1.203 195 Y CA -2.575 55.636 58.100 0.186 0.000 1.092 195 Y CB 0.041 38.560 38.460 0.097 0.000 1.345 195 Y HN -0.192 nan 8.280 nan 0.000 0.458 196 P HA 0.462 nan 4.420 nan 0.000 0.274 196 P C -1.002 176.448 177.300 0.250 0.000 1.256 196 P CA -0.293 62.964 63.100 0.262 0.000 0.795 196 P CB 2.262 33.954 31.700 -0.014 0.000 1.038 197 V N 0.479 120.501 119.914 0.179 0.000 2.841 197 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 197 V C -0.034 176.120 176.094 0.100 0.000 1.090 197 V CA -0.727 61.661 62.300 0.147 0.000 0.930 197 V CB 2.376 34.300 31.823 0.169 0.000 1.014 197 V HN 0.503 nan 8.190 nan 0.000 0.425 198 V N 1.309 121.285 119.914 0.104 0.000 2.769 198 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 198 V C -0.305 175.871 176.094 0.136 0.000 1.061 198 V CA -0.403 61.952 62.300 0.091 0.000 0.931 198 V CB 1.996 33.851 31.823 0.055 0.000 1.010 198 V HN 0.775 nan 8.190 nan 0.000 0.433 199 T N 5.024 119.648 114.554 0.117 0.000 2.779 199 T HA 0.744 5.094 4.350 -0.000 0.000 0.280 199 T C -0.659 174.161 174.700 0.200 0.000 0.987 199 T CA 0.011 62.194 62.100 0.138 0.000 0.966 199 T CB 1.102 70.019 68.868 0.081 0.000 0.933 199 T HN 0.582 nan 8.240 nan 0.000 0.442 200 I N 2.654 123.392 120.570 0.280 0.000 2.389 200 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 200 I C 0.158 176.448 176.117 0.289 0.000 0.999 200 I CA -0.078 61.430 61.300 0.346 0.000 1.129 200 I CB 1.889 40.131 38.000 0.403 0.000 1.288 200 I HN 0.496 nan 8.210 nan 0.000 0.444 201 S N 5.045 120.868 115.700 0.205 0.000 2.442 201 S HA 0.639 5.109 4.470 -0.000 0.000 0.297 201 S C -0.396 174.263 174.600 0.098 0.000 1.131 201 S CA -0.619 57.654 58.200 0.123 0.000 1.092 201 S CB 1.305 64.544 63.200 0.064 0.000 0.998 201 S HN 0.280 nan 8.310 nan 0.000 0.478 202 V N 2.830 122.822 119.914 0.129 0.000 2.409 202 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 202 V C 0.133 176.270 176.094 0.073 0.000 1.020 202 V CA -0.813 61.548 62.300 0.100 0.000 0.848 202 V CB 1.272 33.196 31.823 0.169 0.000 0.990 202 V HN 0.950 nan 8.190 nan 0.000 0.430 203 A N 4.250 127.094 122.820 0.042 0.000 2.292 203 A HA 0.713 5.033 4.320 -0.000 0.000 0.319 203 A C -0.099 177.524 177.584 0.064 0.000 1.206 203 A CA -0.681 51.388 52.037 0.054 0.000 0.835 203 A CB 0.749 19.784 19.000 0.059 0.000 1.164 203 A HN 0.878 nan 8.150 nan 0.000 0.505 204 K N 2.605 123.049 120.400 0.074 0.000 2.263 204 K HA 0.470 4.790 4.320 -0.000 0.000 0.282 204 K C -1.331 175.338 176.600 0.116 0.000 1.089 204 K CA -0.010 56.328 56.287 0.084 0.000 0.907 204 K CB 0.529 33.067 32.500 0.063 0.000 1.148 204 K HN 0.308 nan 8.250 nan 0.000 0.470 205 V N 5.152 125.175 119.914 0.182 0.000 2.384 205 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 205 V C 0.500 176.754 176.094 0.266 0.000 1.020 205 V CA -0.404 62.043 62.300 0.246 0.000 0.850 205 V CB 0.720 32.791 31.823 0.412 0.000 0.987 205 V HN 1.139 nan 8.190 nan 0.000 0.436 206 D N 3.558 124.059 120.400 0.169 0.000 4.134 206 D HA -0.316 4.324 4.640 -0.000 0.000 0.141 206 D C 1.497 177.813 176.300 0.026 0.000 0.779 206 D CA 2.454 56.524 54.000 0.117 0.000 1.126 206 D CB -0.312 40.609 40.800 0.203 0.000 0.523 206 D HN 0.794 nan 8.370 nan 0.000 0.513 207 K N -0.630 119.705 120.400 -0.109 0.000 2.374 207 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 207 K C 0.062 176.456 176.600 -0.344 0.000 1.040 207 K CA -0.222 55.902 56.287 -0.272 0.000 1.085 207 K CB 0.256 32.519 32.500 -0.396 0.000 0.873 207 K HN 0.393 nan 8.250 nan 0.000 0.539 208 Y N 1.364 121.708 120.300 0.074 0.000 2.403 208 Y HA 0.438 4.988 4.550 -0.000 0.000 0.323 208 Y C 0.105 175.993 175.900 -0.020 0.000 1.226 208 Y CA -1.166 56.946 58.100 0.020 0.000 1.235 208 Y CB 1.155 39.628 38.460 0.022 0.000 1.248 208 Y HN -0.170 nan 8.280 nan 0.000 0.489 209 L N 2.255 123.533 121.223 0.092 0.000 2.329 209 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 209 L C -1.128 175.696 176.870 -0.078 0.000 1.014 209 L CA -1.021 53.831 54.840 0.019 0.000 0.814 209 L CB 1.748 43.821 42.059 0.024 0.000 1.257 209 L HN 0.329 nan 8.230 nan 0.000 0.424 210 V N 3.353 123.211 119.914 -0.094 0.000 2.577 210 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 210 V C -0.153 175.872 176.094 -0.116 0.000 1.042 210 V CA -0.657 61.534 62.300 -0.181 0.000 0.872 210 V CB 2.484 34.144 31.823 -0.271 0.000 0.998 210 V HN 0.400 nan 8.190 nan 0.000 0.423 211 V N 3.994 123.821 119.914 -0.145 0.000 2.530 211 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 211 V C 0.375 176.274 176.094 -0.326 0.000 1.048 211 V CA 0.055 62.249 62.300 -0.177 0.000 0.997 211 V CB 1.047 32.777 31.823 -0.156 0.000 0.987 211 V HN 1.141 nan 8.190 nan 0.000 0.477 212 D N 4.333 124.510 120.400 -0.373 0.000 3.278 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.233 212 D C -2.360 173.822 176.300 -0.197 0.000 1.149 212 D CA -0.072 53.678 54.000 -0.416 0.000 0.957 212 D CB 0.057 40.286 40.800 -0.953 0.000 0.913 212 D HN 0.410 nan 8.370 nan 0.000 0.409 213 P HA 0.162 nan 4.420 nan 0.000 0.276 213 P C -0.027 177.283 177.300 0.016 0.000 1.230 213 P CA -0.225 62.871 63.100 -0.007 0.000 0.776 213 P CB 0.863 32.585 31.700 0.037 0.000 0.888 214 D N 2.723 123.148 120.400 0.041 0.000 2.440 214 D HA -0.004 4.636 4.640 -0.000 0.000 0.269 214 D C 1.280 177.640 176.300 0.100 0.000 1.249 214 D CA -0.493 53.541 54.000 0.057 0.000 1.055 214 D CB -0.216 40.613 40.800 0.049 0.000 1.104 214 D HN 0.064 nan 8.370 nan 0.000 0.561 215 L N 0.005 121.299 121.223 0.119 0.000 1.989 215 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 215 L C 1.621 178.571 176.870 0.132 0.000 1.071 215 L CA 1.945 56.888 54.840 0.171 0.000 0.749 215 L CB -1.023 41.142 42.059 0.177 0.000 0.890 215 L HN 0.390 nan 8.230 nan 0.000 0.431 216 D N -0.483 119.971 120.400 0.091 0.000 2.092 216 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 216 D C 2.030 178.374 176.300 0.074 0.000 0.994 216 D CA 1.631 55.670 54.000 0.066 0.000 0.828 216 D CB 0.038 40.860 40.800 0.037 0.000 0.963 216 D HN 0.502 nan 8.370 nan 0.000 0.450 217 E N 0.673 120.931 120.200 0.097 0.000 2.118 217 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 217 E C 2.083 178.756 176.600 0.121 0.000 0.992 217 E CA 0.752 57.233 56.400 0.135 0.000 0.804 217 E CB 0.026 29.833 29.700 0.179 0.000 0.741 217 E HN 0.374 nan 8.360 nan 0.000 0.458 218 E N 0.241 120.510 120.200 0.114 0.000 2.077 218 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 218 E C 2.205 178.860 176.600 0.092 0.000 0.989 218 E CA 1.403 57.870 56.400 0.111 0.000 0.800 218 E CB -0.034 29.754 29.700 0.146 0.000 0.746 218 E HN 0.226 nan 8.360 nan 0.000 0.452 219 S N 0.836 116.587 115.700 0.085 0.000 2.515 219 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 219 S C 1.966 176.595 174.600 0.048 0.000 0.987 219 S CA 0.818 59.054 58.200 0.060 0.000 0.936 219 S CB -0.501 62.735 63.200 0.059 0.000 0.766 219 S HN 0.429 nan 8.310 nan 0.000 0.528 220 I N -1.249 119.354 120.570 0.056 0.000 4.139 220 I HA 0.392 4.562 4.170 -0.000 0.000 0.335 220 I C 0.752 176.909 176.117 0.068 0.000 1.327 220 I CA -0.822 60.506 61.300 0.048 0.000 1.112 220 I CB -0.016 38.000 38.000 0.027 0.000 1.058 220 I HN 0.230 nan 8.210 nan 0.000 0.396 221 M N 0.828 120.479 119.600 0.085 0.000 2.245 221 M HA 0.231 4.711 4.480 -0.000 0.000 0.330 221 M C -0.007 176.334 176.300 0.068 0.000 1.098 221 M CA 0.426 55.783 55.300 0.095 0.000 1.172 221 M CB 0.733 33.391 32.600 0.096 0.000 1.467 221 M HN -0.080 nan 8.290 nan 0.000 0.454 222 D N 2.071 122.511 120.400 0.067 0.000 2.091 222 D HA 0.244 4.884 4.640 -0.000 0.000 0.199 222 D C 0.391 176.714 176.300 0.039 0.000 0.980 222 D CA 1.703 55.732 54.000 0.047 0.000 0.831 222 D CB 0.065 40.892 40.800 0.045 0.000 0.987 222 D HN 0.751 nan 8.370 nan 0.000 0.460 223 A N -0.761 122.084 122.820 0.043 0.000 2.601 223 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 223 A C -1.363 176.244 177.584 0.038 0.000 1.075 223 A CA -0.853 51.204 52.037 0.032 0.000 0.671 223 A CB 1.524 20.537 19.000 0.021 0.000 1.277 223 A HN 0.056 nan 8.150 nan 0.000 0.417 224 K N 0.306 120.722 120.400 0.025 0.000 2.395 224 K HA 0.878 5.198 4.320 -0.000 0.000 0.247 224 K C -1.530 175.064 176.600 -0.010 0.000 0.973 224 K CA -0.634 55.667 56.287 0.024 0.000 0.828 224 K CB 2.306 34.825 32.500 0.031 0.000 1.272 224 K HN 0.815 nan 8.250 nan 0.000 0.439 225 I N 1.263 121.822 120.570 -0.018 0.000 2.533 225 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 225 I C -1.524 174.470 176.117 -0.205 0.000 1.056 225 I CA -0.475 60.742 61.300 -0.138 0.000 1.057 225 I CB 2.398 40.320 38.000 -0.129 0.000 1.240 225 I HN 0.823 nan 8.210 nan 0.000 0.423 226 S N 6.648 122.127 115.700 -0.368 0.000 2.482 226 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 226 S C -1.036 173.266 174.600 -0.497 0.000 1.091 226 S CA -0.379 57.670 58.200 -0.252 0.000 1.057 226 S CB 1.209 64.343 63.200 -0.110 0.000 1.031 226 S HN 0.383 nan 8.310 nan 0.000 0.485 227 F N 1.169 121.106 119.950 -0.020 0.000 2.493 227 F HA 0.462 4.989 4.527 -0.000 0.000 0.329 227 F C 0.582 176.237 175.800 -0.243 0.000 1.126 227 F CA -0.597 57.297 58.000 -0.177 0.000 0.937 227 F CB 1.802 40.692 39.000 -0.183 0.000 1.146 227 F HN 0.371 nan 8.300 nan 0.000 0.442 228 S N 2.720 118.312 115.700 -0.180 0.000 2.508 228 S HA 0.605 5.075 4.470 -0.000 0.000 0.284 228 S C -1.275 173.145 174.600 -0.300 0.000 1.192 228 S CA -0.532 57.594 58.200 -0.123 0.000 1.070 228 S CB 0.571 63.739 63.200 -0.053 0.000 1.004 228 S HN 0.446 nan 8.310 nan 0.000 0.493 229 Y N 0.624 120.965 120.300 0.068 0.000 2.477 229 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 229 Y C 0.915 176.804 175.900 -0.019 0.000 0.981 229 Y CA -0.976 57.139 58.100 0.023 0.000 1.033 229 Y CB 1.719 40.185 38.460 0.011 0.000 1.245 229 Y HN 0.660 nan 8.280 nan 0.000 0.455 230 T N -1.066 113.537 114.554 0.082 0.000 2.874 230 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 230 T C -2.149 172.466 174.700 -0.141 0.000 0.994 230 T CA -2.082 59.931 62.100 -0.145 0.000 1.015 230 T CB 1.540 70.166 68.868 -0.403 0.000 1.028 230 T HN 0.310 nan 8.240 nan 0.000 0.523 231 P HA -0.100 nan 4.420 nan 0.000 0.216 231 P C 0.996 178.224 177.300 -0.119 0.000 1.150 231 P CA 1.202 64.219 63.100 -0.138 0.000 0.843 231 P CB -0.028 31.599 31.700 -0.122 0.000 0.787 232 D N -0.965 119.350 120.400 -0.142 0.000 2.358 232 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 232 D C 0.158 176.422 176.300 -0.060 0.000 1.123 232 D CA -0.342 53.606 54.000 -0.087 0.000 0.833 232 D CB -0.415 40.343 40.800 -0.070 0.000 0.946 232 D HN -0.092 nan 8.370 nan 0.000 0.505 233 L N -0.480 120.720 121.223 -0.039 0.000 3.624 233 L HA -0.172 4.167 4.340 -0.000 0.000 0.425 233 L C -0.134 176.812 176.870 0.127 0.000 1.247 233 L CA 0.272 55.127 54.840 0.025 0.000 0.861 233 L CB -2.246 39.760 42.059 -0.087 0.000 1.965 233 L HN 0.212 nan 8.230 nan 0.000 0.751 234 K N 0.488 120.950 120.400 0.104 0.000 2.227 234 K HA 0.591 4.911 4.320 -0.000 0.000 0.280 234 K C 0.454 177.121 176.600 0.112 0.000 1.041 234 K CA -0.707 55.634 56.287 0.090 0.000 0.905 234 K CB 0.686 33.201 32.500 0.025 0.000 1.068 234 K HN 0.244 nan 8.250 nan 0.000 0.470 235 I N 4.060 124.670 120.570 0.067 0.000 2.618 235 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 235 I C 0.725 176.806 176.117 -0.059 0.000 1.146 235 I CA 0.066 61.308 61.300 -0.097 0.000 1.425 235 I CB 1.046 39.014 38.000 -0.052 0.000 1.383 235 I HN 0.425 nan 8.210 nan 0.000 0.562 236 V N 5.086 124.941 119.914 -0.099 0.000 3.337 236 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 236 V C 0.242 176.314 176.094 -0.036 0.000 1.505 236 V CA 0.429 62.711 62.300 -0.030 0.000 1.072 236 V CB 0.665 32.497 31.823 0.015 0.000 0.929 236 V HN 0.965 nan 8.190 nan 0.000 0.455 237 G N 0.637 109.393 108.800 -0.074 0.000 2.443 237 G HA2 0.485 4.445 3.960 -0.000 0.000 0.303 237 G HA3 0.485 4.445 3.960 -0.000 0.000 0.303 237 G C -1.646 173.177 174.900 -0.128 0.000 1.613 237 G CA -0.488 44.568 45.100 -0.075 0.000 0.879 237 G HN 0.087 nan 8.290 nan 0.000 0.632 238 I N 0.416 120.897 120.570 -0.149 0.000 2.619 238 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 238 I C -0.700 175.278 176.117 -0.231 0.000 1.100 238 I CA -0.878 60.252 61.300 -0.284 0.000 1.043 238 I CB 2.709 40.543 38.000 -0.276 0.000 1.239 238 I HN 0.449 nan 8.210 nan 0.000 0.420 239 Q N 5.406 125.037 119.800 -0.281 0.000 2.295 239 Q HA 0.305 4.644 4.340 -0.000 0.000 0.259 239 Q C -1.127 174.764 176.000 -0.181 0.000 0.966 239 Q CA -0.613 55.082 55.803 -0.179 0.000 0.763 239 Q CB 1.753 30.420 28.738 -0.118 0.000 1.283 239 Q HN 0.480 nan 8.270 nan 0.000 0.445 240 K N 1.860 122.177 120.400 -0.138 0.000 2.270 240 K HA 0.568 4.888 4.320 -0.000 0.000 0.276 240 K C -0.955 175.610 176.600 -0.058 0.000 1.023 240 K CA 0.046 56.276 56.287 -0.095 0.000 0.955 240 K CB 0.942 33.403 32.500 -0.065 0.000 0.975 240 K HN 0.604 nan 8.250 nan 0.000 0.471 241 S N 0.631 116.309 115.700 -0.037 0.000 2.533 241 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 241 S C -1.356 173.243 174.600 -0.002 0.000 1.143 241 S CA 0.223 58.412 58.200 -0.018 0.000 0.891 241 S CB 1.577 64.769 63.200 -0.014 0.000 1.105 241 S HN 1.073 nan 8.310 nan 0.000 0.468 242 G N 2.418 111.219 108.800 0.002 0.000 2.515 242 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 242 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 242 G C -0.571 174.332 174.900 0.005 0.000 1.274 242 G CA -0.617 44.489 45.100 0.010 0.000 0.874 242 G HN 0.642 nan 8.290 nan 0.000 0.631 243 K N -0.082 120.323 120.400 0.007 0.000 2.444 243 K HA 0.346 4.666 4.320 -0.000 0.000 0.193 243 K C 1.494 178.097 176.600 0.006 0.000 1.024 243 K CA 0.793 57.082 56.287 0.004 0.000 1.077 243 K CB 0.528 33.029 32.500 0.002 0.000 0.833 243 K HN 0.831 nan 8.250 nan 0.000 0.517 244 G N -0.288 108.519 108.800 0.011 0.000 2.820 244 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 244 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 244 G C -0.505 174.402 174.900 0.011 0.000 1.323 244 G CA -0.619 44.489 45.100 0.013 0.000 1.055 244 G HN 0.162 nan 8.290 nan 0.000 0.520 245 S N -1.630 114.077 115.700 0.012 0.000 2.786 245 S HA 0.845 5.315 4.470 -0.000 0.000 0.307 245 S C -0.398 174.212 174.600 0.016 0.000 1.121 245 S CA -0.748 57.458 58.200 0.011 0.000 0.975 245 S CB 1.858 65.063 63.200 0.008 0.000 1.220 245 S HN 0.660 nan 8.310 nan 0.000 0.550 246 M N 1.784 121.394 119.600 0.016 0.000 2.365 246 M HA 0.351 4.831 4.480 -0.000 0.000 0.288 246 M C -0.527 175.785 176.300 0.020 0.000 1.152 246 M CA -0.330 54.983 55.300 0.022 0.000 0.948 246 M CB 2.342 34.960 32.600 0.030 0.000 1.729 246 M HN 1.066 nan 8.290 nan 0.000 0.487 247 S N 2.880 118.591 115.700 0.018 0.000 2.624 247 S HA 0.362 4.832 4.470 -0.000 0.000 0.263 247 S C 0.927 175.540 174.600 0.022 0.000 1.287 247 S CA -0.518 57.691 58.200 0.015 0.000 0.990 247 S CB 0.651 63.856 63.200 0.007 0.000 0.950 247 S HN 0.766 nan 8.310 nan 0.000 0.561 248 L N 0.920 122.155 121.223 0.019 0.000 1.994 248 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 248 L C 2.976 179.862 176.870 0.027 0.000 1.071 248 L CA 1.623 56.477 54.840 0.024 0.000 0.745 248 L CB -0.754 41.316 42.059 0.018 0.000 0.892 248 L HN 0.729 nan 8.230 nan 0.000 0.431 249 Q N -0.414 119.396 119.800 0.018 0.000 2.224 249 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 249 Q C 1.814 177.826 176.000 0.020 0.000 0.970 249 Q CA 1.105 56.916 55.803 0.014 0.000 0.865 249 Q CB -0.126 28.615 28.738 0.005 0.000 0.922 249 Q HN 0.417 nan 8.270 nan 0.000 0.445 250 D N 0.766 121.180 120.400 0.024 0.000 2.106 250 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 250 D C 1.819 178.156 176.300 0.061 0.000 0.997 250 D CA 1.161 55.181 54.000 0.034 0.000 0.834 250 D CB -0.104 40.716 40.800 0.033 0.000 0.956 250 D HN 0.262 nan 8.370 nan 0.000 0.448 251 I N 0.937 121.554 120.570 0.078 0.000 2.226 251 I HA -0.242 3.927 4.170 -0.000 0.000 0.245 251 I C 2.238 178.422 176.117 0.112 0.000 1.100 251 I CA 0.897 62.279 61.300 0.136 0.000 1.374 251 I CB -0.145 37.934 38.000 0.131 0.000 1.057 251 I HN -0.055 nan 8.210 nan 0.000 0.413 252 D N 0.858 121.293 120.400 0.058 0.000 2.103 252 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 252 D C 2.183 178.476 176.300 -0.012 0.000 0.997 252 D CA 1.787 55.799 54.000 0.020 0.000 0.833 252 D CB -0.095 40.713 40.800 0.013 0.000 0.961 252 D HN 0.367 nan 8.370 nan 0.000 0.447 253 Q N -0.048 119.750 119.800 -0.002 0.000 2.084 253 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 253 Q C 2.287 178.272 176.000 -0.025 0.000 0.978 253 Q CA 1.494 57.288 55.803 -0.015 0.000 0.844 253 Q CB -0.197 28.539 28.738 -0.002 0.000 0.898 253 Q HN 0.318 nan 8.270 nan 0.000 0.426 254 A N 1.644 124.475 122.820 0.018 0.000 1.892 254 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 254 A C 2.018 179.524 177.584 -0.129 0.000 1.188 254 A CA 2.046 54.119 52.037 0.061 0.000 0.631 254 A CB -0.671 18.469 19.000 0.233 0.000 0.822 254 A HN 0.481 nan 8.150 nan 0.000 0.447 255 E N 0.320 120.299 120.200 -0.369 0.000 2.072 255 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 255 E C 1.649 178.030 176.600 -0.365 0.000 0.985 255 E CA 1.796 57.684 56.400 -0.854 0.000 0.801 255 E CB -0.552 28.682 29.700 -0.777 0.000 0.750 255 E HN 0.481 nan 8.360 nan 0.000 0.452 256 N N -0.068 118.514 118.700 -0.196 0.000 2.036 256 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 256 N C 1.674 177.112 175.510 -0.119 0.000 1.037 256 N CA 2.378 55.352 53.050 -0.126 0.000 0.855 256 N CB -0.842 37.597 38.487 -0.079 0.000 1.033 256 N HN 0.378 nan 8.380 nan 0.000 0.423 257 T N 0.598 115.096 114.554 -0.093 0.000 2.674 257 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 257 T C 1.949 176.618 174.700 -0.052 0.000 1.039 257 T CA 1.558 63.624 62.100 -0.057 0.000 1.150 257 T CB -0.737 68.115 68.868 -0.026 0.000 0.864 257 T HN 0.342 nan 8.240 nan 0.000 0.427 258 A N 1.710 124.505 122.820 -0.042 0.000 1.940 258 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 258 A C 2.314 179.864 177.584 -0.055 0.000 1.190 258 A CA 2.393 54.467 52.037 0.061 0.000 0.647 258 A CB -0.706 18.363 19.000 0.116 0.000 0.821 258 A HN 0.455 nan 8.150 nan 0.000 0.457 259 R N -0.115 120.238 120.500 -0.245 0.000 2.057 259 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 259 R C 2.413 178.491 176.300 -0.370 0.000 1.136 259 R CA 1.738 57.482 56.100 -0.593 0.000 0.952 259 R CB -0.293 29.732 30.300 -0.459 0.000 0.848 259 R HN 0.645 nan 8.270 nan 0.000 0.430 260 S N -1.158 114.419 115.700 -0.205 0.000 2.555 260 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 260 S C 1.391 175.934 174.600 -0.094 0.000 0.978 260 S CA 1.142 59.259 58.200 -0.138 0.000 0.934 260 S CB 0.167 63.311 63.200 -0.094 0.000 0.766 260 S HN 0.296 nan 8.310 nan 0.000 0.533 261 T N 2.132 116.641 114.554 -0.074 0.000 2.939 261 T HA 0.309 4.659 4.350 -0.000 0.000 0.254 261 T C 2.285 176.961 174.700 -0.040 0.000 1.041 261 T CA 0.757 62.859 62.100 0.004 0.000 1.142 261 T CB -0.658 68.280 68.868 0.117 0.000 0.874 261 T HN 0.551 nan 8.240 nan 0.000 0.452 262 A N 1.722 124.475 122.820 -0.110 0.000 1.927 262 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 262 A C 2.512 180.014 177.584 -0.136 0.000 1.185 262 A CA 1.958 53.911 52.037 -0.140 0.000 0.639 262 A CB -1.316 17.465 19.000 -0.365 0.000 0.820 262 A HN 0.364 nan 8.150 nan 0.000 0.451 263 V N -0.089 119.732 119.914 -0.154 0.000 2.233 263 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 263 V C 2.404 178.445 176.094 -0.087 0.000 1.050 263 V CA 2.558 64.788 62.300 -0.117 0.000 1.010 263 V CB -0.960 30.797 31.823 -0.109 0.000 0.637 263 V HN 0.581 nan 8.190 nan 0.000 0.444 264 K N -0.089 120.266 120.400 -0.075 0.000 2.032 264 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 264 K C 2.128 178.678 176.600 -0.084 0.000 1.048 264 K CA 1.656 57.907 56.287 -0.061 0.000 0.927 264 K CB -0.503 31.976 32.500 -0.034 0.000 0.712 264 K HN 0.273 nan 8.250 nan 0.000 0.441 265 L N 1.200 122.348 121.223 -0.126 0.000 2.046 265 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 265 L C 1.922 178.715 176.870 -0.128 0.000 1.077 265 L CA 1.397 56.119 54.840 -0.197 0.000 0.747 265 L CB -0.218 41.637 42.059 -0.339 0.000 0.896 265 L HN 0.154 nan 8.230 nan 0.000 0.432 266 L N -0.779 120.386 121.223 -0.096 0.000 2.046 266 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 266 L C 2.449 179.280 176.870 -0.065 0.000 1.077 266 L CA 1.556 56.353 54.840 -0.071 0.000 0.747 266 L CB -0.392 41.630 42.059 -0.061 0.000 0.896 266 L HN 0.350 nan 8.230 nan 0.000 0.432 267 E N -0.707 119.455 120.200 -0.064 0.000 2.150 267 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 267 E C 1.998 178.568 176.600 -0.050 0.000 0.985 267 E CA 0.832 57.199 56.400 -0.056 0.000 0.814 267 E CB 0.011 29.680 29.700 -0.052 0.000 0.752 267 E HN 0.441 nan 8.360 nan 0.000 0.466 268 E N 0.521 120.694 120.200 -0.043 0.000 2.112 268 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 268 E C 2.048 178.690 176.600 0.069 0.000 0.979 268 E CA 0.253 56.648 56.400 -0.009 0.000 0.814 268 E CB 0.121 29.821 29.700 -0.001 0.000 0.762 268 E HN 0.112 nan 8.360 nan 0.000 0.460 269 L N 1.671 122.907 121.223 0.021 0.000 2.046 269 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 269 L C 1.896 178.766 176.870 -0.001 0.000 1.077 269 L CA 1.853 56.707 54.840 0.024 0.000 0.747 269 L CB -0.200 41.828 42.059 -0.051 0.000 0.896 269 L HN -0.084 nan 8.230 nan 0.000 0.432 270 K N -0.491 119.878 120.400 -0.052 0.000 2.097 270 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 270 K C 2.108 178.668 176.600 -0.067 0.000 1.050 270 K CA 1.480 57.716 56.287 -0.085 0.000 0.938 270 K CB -0.108 32.342 32.500 -0.082 0.000 0.718 270 K HN 0.339 nan 8.250 nan 0.000 0.442 271 K N -0.069 120.289 120.400 -0.071 0.000 2.057 271 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 271 K C 1.928 178.438 176.600 -0.150 0.000 1.049 271 K CA 1.538 57.751 56.287 -0.124 0.000 0.931 271 K CB -0.173 32.220 32.500 -0.178 0.000 0.714 271 K HN 0.275 nan 8.250 nan 0.000 0.440 272 H N 0.091 119.128 119.070 -0.054 0.000 2.423 272 H HA -0.005 4.550 4.556 -0.000 0.000 0.297 272 H C 1.663 176.964 175.328 -0.044 0.000 1.075 272 H CA 1.119 57.141 56.048 -0.043 0.000 1.342 272 H CB 0.129 29.865 29.762 -0.043 0.000 1.395 272 H HN 0.048 nan 8.280 nan 0.000 0.530 273 L N -1.249 119.995 121.223 0.034 0.000 2.446 273 L HA 0.207 4.547 4.340 -0.000 0.000 0.219 273 L C 0.821 177.679 176.870 -0.021 0.000 1.116 273 L CA 0.362 55.190 54.840 -0.020 0.000 0.844 273 L CB 0.205 42.176 42.059 -0.147 0.000 0.970 273 L HN 0.420 nan 8.230 nan 0.000 0.457 274 G N 1.630 110.411 108.800 -0.032 0.000 2.643 274 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 274 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 274 G C 0.211 175.093 174.900 -0.031 0.000 1.120 274 G CA -0.103 44.980 45.100 -0.027 0.000 1.165 274 G HN 0.234 nan 8.290 nan 0.000 0.540 275 I N 0.000 120.541 120.570 -0.048 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 275 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494