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_U 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 KHLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 2.647 118.339 115.700 -0.014 0.000 2.508 2 S HA 0.919 5.389 4.470 -0.000 0.000 0.284 2 S C -0.785 173.806 174.600 -0.015 0.000 1.192 2 S CA 0.264 58.455 58.200 -0.016 0.000 1.070 2 S CB 1.010 64.201 63.200 -0.015 0.000 1.004 2 S HN 0.888 nan 8.310 nan 0.000 0.493 3 S N 2.648 118.338 115.700 -0.017 0.000 2.556 3 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 3 S C -0.687 173.903 174.600 -0.017 0.000 1.135 3 S CA -0.949 57.242 58.200 -0.015 0.000 0.858 3 S CB 0.769 63.960 63.200 -0.015 0.000 1.114 3 S HN 0.666 nan 8.310 nan 0.000 0.468 4 T N 4.127 118.674 114.554 -0.013 0.000 2.866 4 T HA 0.227 4.577 4.350 -0.000 0.000 0.293 4 T C -2.163 172.528 174.700 -0.015 0.000 1.005 4 T CA -0.213 61.880 62.100 -0.011 0.000 1.162 4 T CB -0.652 68.212 68.868 -0.007 0.000 0.968 4 T HN 0.587 nan 8.240 nan 0.000 0.530 5 P HA 0.120 nan 4.420 nan 0.000 0.266 5 P C 0.666 177.957 177.300 -0.015 0.000 1.215 5 P CA -0.210 62.876 63.100 -0.022 0.000 0.763 5 P CB 0.882 32.567 31.700 -0.025 0.000 0.806 6 S N 3.058 118.748 115.700 -0.017 0.000 2.421 6 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 6 S C 1.221 175.816 174.600 -0.010 0.000 1.035 6 S CA 0.560 58.753 58.200 -0.012 0.000 0.953 6 S CB -1.110 62.082 63.200 -0.013 0.000 0.810 6 S HN 0.535 nan 8.310 nan 0.000 0.497 7 N N 2.874 121.566 118.700 -0.014 0.000 2.617 7 N HA -0.060 4.680 4.740 -0.000 0.000 0.198 7 N C 0.411 175.922 175.510 0.003 0.000 1.317 7 N CA -0.087 52.956 53.050 -0.012 0.000 0.892 7 N CB -0.747 37.729 38.487 -0.019 0.000 1.041 7 N HN 0.792 nan 8.380 nan 0.000 0.450 8 Q N -0.276 119.528 119.800 0.007 0.000 2.432 8 Q HA 0.065 4.405 4.340 -0.000 0.000 0.264 8 Q C -0.663 175.359 176.000 0.037 0.000 1.035 8 Q CA -0.414 55.403 55.803 0.023 0.000 0.908 8 Q CB 0.430 29.177 28.738 0.015 0.000 1.280 8 Q HN 0.123 nan 8.270 nan 0.000 0.455 9 N N 1.018 119.754 118.700 0.060 0.000 2.434 9 N HA 0.126 4.866 4.740 -0.000 0.000 0.273 9 N C -0.412 175.122 175.510 0.040 0.000 1.210 9 N CA 0.375 53.464 53.050 0.064 0.000 0.992 9 N CB 0.226 38.767 38.487 0.089 0.000 1.355 9 N HN 0.677 nan 8.380 nan 0.000 0.495 10 I N 2.610 123.197 120.570 0.028 0.000 2.227 10 I HA 0.241 4.411 4.170 -0.000 0.000 0.297 10 I C 0.723 176.852 176.117 0.019 0.000 1.173 10 I CA -0.662 60.650 61.300 0.020 0.000 1.356 10 I CB -0.926 37.082 38.000 0.013 0.000 1.485 10 I HN 0.546 nan 8.210 nan 0.000 0.604 11 I N 7.128 127.711 120.570 0.021 0.000 2.436 11 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 11 I C -1.571 174.550 176.117 0.008 0.000 1.083 11 I CA -1.443 59.867 61.300 0.017 0.000 1.372 11 I CB 0.989 39.001 38.000 0.019 0.000 1.408 11 I HN 0.496 nan 8.210 nan 0.000 0.516 12 P HA -0.028 nan 4.420 nan 0.000 0.269 12 P C 0.886 178.184 177.300 -0.004 0.000 1.205 12 P CA 0.051 63.151 63.100 0.000 0.000 0.780 12 P CB 0.486 32.185 31.700 -0.001 0.000 0.858 13 I N 0.299 120.867 120.570 -0.003 0.000 2.151 13 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 13 I C 1.867 177.977 176.117 -0.012 0.000 1.080 13 I CA 1.636 62.934 61.300 -0.005 0.000 1.339 13 I CB -0.894 37.105 38.000 -0.002 0.000 1.039 13 I HN 0.240 nan 8.210 nan 0.000 0.409 14 I N 1.071 121.634 120.570 -0.012 0.000 2.118 14 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 14 I C 2.626 178.727 176.117 -0.028 0.000 1.070 14 I CA 1.836 63.126 61.300 -0.017 0.000 1.327 14 I CB -0.732 37.259 38.000 -0.014 0.000 1.034 14 I HN 0.166 nan 8.210 nan 0.000 0.405 15 K N 0.999 121.383 120.400 -0.027 0.000 2.152 15 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 15 K C 2.226 178.790 176.600 -0.060 0.000 1.048 15 K CA 1.567 57.831 56.287 -0.038 0.000 0.933 15 K CB -0.099 32.385 32.500 -0.026 0.000 0.721 15 K HN 0.203 nan 8.250 nan 0.000 0.447 16 K N 0.672 121.042 120.400 -0.050 0.000 2.026 16 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 16 K C 1.705 178.245 176.600 -0.099 0.000 1.048 16 K CA 2.033 58.280 56.287 -0.067 0.000 0.929 16 K CB 0.022 32.503 32.500 -0.032 0.000 0.713 16 K HN 0.233 nan 8.250 nan 0.000 0.439 17 E N 0.045 120.204 120.200 -0.069 0.000 2.110 17 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 17 E C 2.014 178.549 176.600 -0.109 0.000 0.988 17 E CA 1.365 57.723 56.400 -0.070 0.000 0.804 17 E CB 0.018 29.697 29.700 -0.036 0.000 0.745 17 E HN 0.203 nan 8.360 nan 0.000 0.458 18 S N 0.889 116.528 115.700 -0.102 0.000 2.372 18 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 18 S C 2.025 176.513 174.600 -0.185 0.000 1.044 18 S CA 1.341 59.475 58.200 -0.110 0.000 1.050 18 S CB -0.323 62.825 63.200 -0.088 0.000 0.901 18 S HN 0.232 nan 8.310 nan 0.000 0.447 19 I N 0.869 121.278 120.570 -0.270 0.000 2.286 19 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 19 I C 2.154 177.758 176.117 -0.855 0.000 1.104 19 I CA 0.725 61.716 61.300 -0.516 0.000 1.397 19 I CB -0.526 37.169 38.000 -0.509 0.000 1.072 19 I HN 0.134 nan 8.210 nan 0.000 0.417 20 V N 0.235 119.818 119.914 -0.552 0.000 2.358 20 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 20 V C 2.548 178.524 176.094 -0.197 0.000 1.047 20 V CA 2.089 64.175 62.300 -0.357 0.000 1.035 20 V CB -0.692 31.104 31.823 -0.045 0.000 0.658 20 V HN 0.362 nan 8.190 nan 0.000 0.452 21 S N 0.103 115.721 115.700 -0.137 0.000 2.400 21 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 21 S C 1.873 176.424 174.600 -0.082 0.000 1.025 21 S CA 1.492 59.651 58.200 -0.069 0.000 0.993 21 S CB -0.359 62.810 63.200 -0.052 0.000 0.808 21 S HN 0.468 nan 8.310 nan 0.000 0.478 22 L N -0.160 120.983 121.223 -0.133 0.000 2.072 22 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 22 L C 2.132 179.014 176.870 0.020 0.000 1.079 22 L CA 0.881 55.684 54.840 -0.062 0.000 0.752 22 L CB -0.496 41.522 42.059 -0.068 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 F N 0.662 120.436 119.950 -0.293 0.000 2.161 23 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 23 F C 2.605 177.972 175.800 -0.723 0.000 1.089 23 F CA 1.277 58.946 58.000 -0.552 0.000 1.282 23 F CB -0.881 37.637 39.000 -0.803 0.000 1.010 23 F HN 0.257 nan 8.300 nan 0.000 0.485 24 E N 0.327 120.328 120.200 -0.333 0.000 2.204 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 24 E C 1.342 177.932 176.600 -0.017 0.000 0.990 24 E CA 0.924 57.269 56.400 -0.091 0.000 0.821 24 E CB 0.124 29.866 29.700 0.070 0.000 0.750 24 E HN 0.162 nan 8.360 nan 0.000 0.477 25 K N -0.733 119.648 120.400 -0.032 0.000 2.387 25 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 25 K C 0.907 177.498 176.600 -0.016 0.000 1.022 25 K CA 0.661 56.943 56.287 -0.008 0.000 1.128 25 K CB 0.788 33.286 32.500 -0.003 0.000 0.853 25 K HN 0.245 nan 8.250 nan 0.000 0.523 26 G N 2.114 110.886 108.800 -0.048 0.000 2.160 26 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 26 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 26 G C 0.026 174.901 174.900 -0.043 0.000 1.008 26 G CA 0.546 45.611 45.100 -0.059 0.000 0.724 26 G HN 0.434 nan 8.290 nan 0.000 0.514 27 I N -1.079 119.490 120.570 -0.001 0.000 3.002 27 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 27 I C 0.178 176.368 176.117 0.121 0.000 1.087 27 I CA -1.665 59.651 61.300 0.027 0.000 1.017 27 I CB 1.349 39.360 38.000 0.018 0.000 1.226 27 I HN 0.129 nan 8.210 nan 0.000 0.443 28 R N 3.116 123.681 120.500 0.108 0.000 2.943 28 R HA 0.419 4.759 4.340 -0.000 0.000 0.246 28 R C 0.353 176.703 176.300 0.083 0.000 1.201 28 R CA -0.716 55.497 56.100 0.188 0.000 1.056 28 R CB 0.814 31.230 30.300 0.193 0.000 1.243 28 R HN 0.584 nan 8.270 nan 0.000 0.498 29 Q N 0.967 120.806 119.800 0.064 0.000 2.030 29 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 29 Q C 1.241 177.252 176.000 0.019 0.000 0.986 29 Q CA 2.244 58.058 55.803 0.020 0.000 0.843 29 Q CB -0.188 28.553 28.738 0.005 0.000 0.904 29 Q HN 0.635 nan 8.270 nan 0.000 0.420 30 D N -1.312 119.103 120.400 0.025 0.000 2.264 30 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 30 D C 1.259 177.567 176.300 0.014 0.000 0.966 30 D CA 1.273 55.283 54.000 0.016 0.000 0.864 30 D CB -0.146 40.663 40.800 0.014 0.000 0.933 30 D HN 0.422 nan 8.370 nan 0.000 0.499 31 G N 0.222 109.033 108.800 0.018 0.000 2.316 31 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 31 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 31 G C 0.367 175.272 174.900 0.008 0.000 0.999 31 G CA -0.079 45.028 45.100 0.013 0.000 0.649 31 G HN 0.677 nan 8.290 nan 0.000 0.489 32 R N 1.434 121.938 120.500 0.006 0.000 2.679 32 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 32 R C 0.171 176.458 176.300 -0.022 0.000 1.076 32 R CA -0.200 55.896 56.100 -0.007 0.000 1.160 32 R CB 0.720 31.013 30.300 -0.011 0.000 1.054 32 R HN 0.216 nan 8.270 nan 0.000 0.507 33 K N 1.399 121.780 120.400 -0.032 0.000 2.149 33 K HA 0.028 4.348 4.320 -0.000 0.000 0.245 33 K C 1.412 177.952 176.600 -0.100 0.000 1.024 33 K CA -0.320 55.935 56.287 -0.054 0.000 0.899 33 K CB 0.415 32.891 32.500 -0.040 0.000 1.038 33 K HN 0.535 nan 8.250 nan 0.000 0.496 34 L N 0.767 121.905 121.223 -0.141 0.000 2.191 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 34 L C 2.124 178.891 176.870 -0.171 0.000 1.103 34 L CA 1.511 56.214 54.840 -0.228 0.000 0.769 34 L CB -0.605 41.306 42.059 -0.247 0.000 0.908 34 L HN 0.820 nan 8.230 nan 0.000 0.438 35 T N -5.798 108.693 114.554 -0.106 0.000 3.092 35 T HA 0.144 4.494 4.350 -0.000 0.000 0.258 35 T C 0.409 175.079 174.700 -0.050 0.000 1.031 35 T CA -0.559 61.497 62.100 -0.074 0.000 0.925 35 T CB -0.091 68.752 68.868 -0.041 0.000 1.036 35 T HN -0.051 nan 8.240 nan 0.000 0.544 36 D N 1.138 121.501 120.400 -0.061 0.000 2.313 36 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 36 D C -0.875 175.393 176.300 -0.053 0.000 1.094 36 D CA -0.271 53.720 54.000 -0.014 0.000 0.925 36 D CB 0.612 41.406 40.800 -0.011 0.000 1.188 36 D HN 0.278 nan 8.370 nan 0.000 0.430 37 Y N 0.672 120.964 120.300 -0.014 0.000 2.334 37 Y HA 0.251 4.801 4.550 -0.000 0.000 0.328 37 Y C 1.247 177.143 175.900 -0.007 0.000 1.130 37 Y CA -0.531 57.564 58.100 -0.008 0.000 1.163 37 Y CB 1.056 39.513 38.460 -0.004 0.000 1.207 37 Y HN 0.075 nan 8.280 nan 0.000 0.471 38 R N 3.498 124.078 120.500 0.132 0.000 2.784 38 R HA 0.115 4.455 4.340 -0.000 0.000 0.266 38 R C -2.384 173.991 176.300 0.124 0.000 1.044 38 R CA -1.389 54.768 56.100 0.095 0.000 1.151 38 R CB -0.171 30.160 30.300 0.052 0.000 1.037 38 R HN 0.392 nan 8.270 nan 0.000 0.478 39 P HA -0.027 nan 4.420 nan 0.000 0.268 39 P C -1.178 176.152 177.300 0.050 0.000 1.204 39 P CA 0.013 63.149 63.100 0.060 0.000 0.768 39 P CB 0.478 32.202 31.700 0.040 0.000 0.842 40 L N 3.124 124.376 121.223 0.048 0.000 2.325 40 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 40 L C -0.702 176.157 176.870 -0.017 0.000 1.004 40 L CA 0.048 54.887 54.840 -0.002 0.000 0.823 40 L CB 1.399 43.441 42.059 -0.029 0.000 1.236 40 L HN 0.177 nan 8.230 nan 0.000 0.415 41 S N 6.063 121.709 115.700 -0.090 0.000 2.502 41 S HA 0.756 5.225 4.470 -0.000 0.000 0.304 41 S C -0.597 173.845 174.600 -0.262 0.000 1.097 41 S CA -0.393 57.749 58.200 -0.098 0.000 1.045 41 S CB 1.252 64.440 63.200 -0.021 0.000 1.019 41 S HN 0.527 nan 8.310 nan 0.000 0.481 42 I N 2.273 122.610 120.570 -0.388 0.000 2.478 42 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 42 I C -0.560 175.535 176.117 -0.036 0.000 1.042 42 I CA -0.420 60.712 61.300 -0.280 0.000 1.067 42 I CB 2.236 39.968 38.000 -0.447 0.000 1.233 42 I HN 0.427 nan 8.210 nan 0.000 0.431 43 T N 6.925 121.473 114.554 -0.011 0.000 2.788 43 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 43 T C 0.063 174.821 174.700 0.097 0.000 1.009 43 T CA -0.430 61.714 62.100 0.073 0.000 0.949 43 T CB 0.582 69.517 68.868 0.111 0.000 0.946 43 T HN 0.262 nan 8.240 nan 0.000 0.453 44 L N 2.217 123.499 121.223 0.098 0.000 2.456 44 L HA 0.320 4.660 4.340 -0.000 0.000 0.257 44 L C 0.888 177.822 176.870 0.107 0.000 1.162 44 L CA -0.470 54.426 54.840 0.092 0.000 0.808 44 L CB 0.186 42.290 42.059 0.075 0.000 1.136 44 L HN 0.689 nan 8.230 nan 0.000 0.466 45 D N -0.194 120.262 120.400 0.092 0.000 2.740 45 D HA -0.298 4.342 4.640 -0.000 0.000 0.231 45 D C 0.307 176.659 176.300 0.088 0.000 1.194 45 D CA 0.781 54.826 54.000 0.074 0.000 0.673 45 D CB -0.544 40.281 40.800 0.041 0.000 0.995 45 D HN 0.508 nan 8.370 nan 0.000 0.411 46 Y N 0.628 120.934 120.300 0.009 0.000 2.201 46 Y HA 0.313 4.863 4.550 -0.000 0.000 0.292 46 Y C 1.417 177.318 175.900 0.001 0.000 1.119 46 Y CA 1.077 59.181 58.100 0.006 0.000 1.127 46 Y CB 0.011 38.475 38.460 0.006 0.000 1.019 46 Y HN 0.269 nan 8.280 nan 0.000 0.514 47 A N 1.811 124.702 122.820 0.118 0.000 2.350 47 A HA 0.193 4.513 4.320 -0.000 0.000 0.293 47 A C 0.987 178.561 177.584 -0.017 0.000 1.231 47 A CA -0.521 51.527 52.037 0.019 0.000 0.883 47 A CB 0.162 19.198 19.000 0.059 0.000 1.133 47 A HN 0.367 nan 8.150 nan 0.000 0.533 48 K N 2.272 122.635 120.400 -0.062 0.000 2.148 48 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 48 K C 1.152 177.745 176.600 -0.012 0.000 1.050 48 K CA 1.418 57.681 56.287 -0.041 0.000 0.942 48 K CB -0.035 32.429 32.500 -0.060 0.000 0.724 48 K HN 0.696 nan 8.250 nan 0.000 0.446 49 K N 0.626 121.016 120.400 -0.016 0.000 2.487 49 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 49 K C 0.411 177.017 176.600 0.010 0.000 1.027 49 K CA -0.167 56.116 56.287 -0.006 0.000 1.054 49 K CB 0.313 32.801 32.500 -0.020 0.000 0.824 49 K HN 0.080 nan 8.250 nan 0.000 0.510 50 A N 0.590 123.420 122.820 0.017 0.000 2.287 50 A HA 0.099 4.419 4.320 -0.000 0.000 0.273 50 A C 0.173 177.792 177.584 0.059 0.000 1.091 50 A CA -0.373 51.684 52.037 0.033 0.000 0.817 50 A CB 0.403 19.421 19.000 0.030 0.000 1.069 50 A HN 0.091 nan 8.150 nan 0.000 0.492 51 D N -0.204 120.236 120.400 0.067 0.000 2.137 51 D HA 0.252 4.892 4.640 -0.000 0.000 0.202 51 D C 0.864 177.164 176.300 0.001 0.000 0.970 51 D CA 2.013 56.050 54.000 0.062 0.000 0.837 51 D CB 0.077 40.900 40.800 0.039 0.000 0.981 51 D HN 0.716 nan 8.370 nan 0.000 0.475 52 G N -1.091 107.713 108.800 0.008 0.000 2.719 52 G HA2 0.564 4.524 3.960 -0.000 0.000 0.298 52 G HA3 0.564 4.524 3.960 -0.000 0.000 0.298 52 G C -1.143 173.779 174.900 0.037 0.000 1.411 52 G CA -0.530 44.576 45.100 0.010 0.000 0.991 52 G HN 0.069 nan 8.290 nan 0.000 0.509 53 S N -0.872 114.859 115.700 0.053 0.000 2.579 53 S HA 0.920 5.390 4.470 -0.000 0.000 0.272 53 S C -0.671 173.980 174.600 0.084 0.000 1.141 53 S CA -0.508 57.735 58.200 0.073 0.000 0.843 53 S CB 2.075 65.330 63.200 0.092 0.000 1.122 53 S HN 2.192 nan 8.310 nan 0.000 0.468 54 A N 0.896 123.762 122.820 0.076 0.000 2.465 54 A HA 0.691 5.011 4.320 -0.000 0.000 0.292 54 A C -1.622 175.962 177.584 0.001 0.000 1.041 54 A CA -0.562 51.505 52.037 0.050 0.000 0.718 54 A CB 1.278 20.296 19.000 0.031 0.000 1.266 54 A HN 1.079 nan 8.150 nan 0.000 0.403 55 L N 3.520 124.712 121.223 -0.052 0.000 2.262 55 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 55 L C -0.996 175.786 176.870 -0.148 0.000 1.035 55 L CA -0.183 54.544 54.840 -0.188 0.000 0.820 55 L CB 1.267 43.024 42.059 -0.504 0.000 1.204 55 L HN 0.435 nan 8.230 nan 0.000 0.424 56 V N 5.541 125.381 119.914 -0.123 0.000 2.417 56 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 56 V C -0.154 175.877 176.094 -0.105 0.000 1.024 56 V CA -0.737 61.492 62.300 -0.118 0.000 0.861 56 V CB 1.581 33.348 31.823 -0.094 0.000 0.985 56 V HN 0.631 nan 8.190 nan 0.000 0.436 57 K N 4.697 125.036 120.400 -0.102 0.000 2.449 57 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 57 K C -1.163 175.406 176.600 -0.051 0.000 0.989 57 K CA -0.658 55.586 56.287 -0.071 0.000 0.916 57 K CB 1.610 34.074 32.500 -0.059 0.000 1.136 57 K HN 0.420 nan 8.250 nan 0.000 0.439 58 L N 3.627 124.830 121.223 -0.034 0.000 2.297 58 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 58 L C 0.612 177.485 176.870 0.005 0.000 1.040 58 L CA 0.810 55.653 54.840 0.006 0.000 0.867 58 L CB 0.226 42.305 42.059 0.032 0.000 1.244 58 L HN 0.876 nan 8.230 nan 0.000 0.433 59 G N 3.588 112.396 108.800 0.013 0.000 2.591 59 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.298 59 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.298 59 G C 0.701 175.594 174.900 -0.012 0.000 1.195 59 G CA 0.691 45.793 45.100 0.003 0.000 0.989 59 G HN 1.096 nan 8.290 nan 0.000 0.551 60 T N -1.596 112.945 114.554 -0.021 0.000 3.107 60 T HA 0.399 4.749 4.350 -0.000 0.000 0.249 60 T C 1.093 175.768 174.700 -0.040 0.000 1.096 60 T CA 1.412 63.497 62.100 -0.025 0.000 1.012 60 T CB -0.102 68.755 68.868 -0.019 0.000 0.977 60 T HN 0.827 nan 8.240 nan 0.000 0.527 61 T N 3.351 117.869 114.554 -0.060 0.000 2.916 61 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 61 T C -0.253 174.406 174.700 -0.068 0.000 1.025 61 T CA 0.072 62.118 62.100 -0.090 0.000 1.142 61 T CB 0.475 69.265 68.868 -0.131 0.000 0.947 61 T HN 0.303 nan 8.240 nan 0.000 0.544 62 M N 3.231 122.794 119.600 -0.062 0.000 2.259 62 M HA 0.490 4.970 4.480 -0.000 0.000 0.304 62 M C -1.304 174.973 176.300 -0.038 0.000 1.019 62 M CA -0.843 54.424 55.300 -0.056 0.000 0.922 62 M CB 2.252 34.821 32.600 -0.052 0.000 1.600 62 M HN 0.294 nan 8.290 nan 0.000 0.433 63 V N 4.050 123.939 119.914 -0.041 0.000 2.638 63 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 63 V C -1.194 174.891 176.094 -0.014 0.000 1.052 63 V CA -0.803 61.495 62.300 -0.004 0.000 0.885 63 V CB 2.339 34.161 31.823 -0.002 0.000 0.999 63 V HN 0.700 nan 8.190 nan 0.000 0.424 64 L N 4.553 125.796 121.223 0.034 0.000 2.319 64 L HA 0.916 5.256 4.340 -0.000 0.000 0.281 64 L C 0.089 177.006 176.870 0.078 0.000 1.005 64 L CA -0.113 54.740 54.840 0.022 0.000 0.828 64 L CB 1.114 43.178 42.059 0.008 0.000 1.227 64 L HN 0.796 nan 8.230 nan 0.000 0.415 65 A N 3.444 126.301 122.820 0.062 0.000 2.324 65 A HA 0.917 5.237 4.320 -0.000 0.000 0.330 65 A C -0.077 177.547 177.584 0.066 0.000 1.165 65 A CA 0.038 52.124 52.037 0.082 0.000 0.813 65 A CB 1.151 20.197 19.000 0.076 0.000 1.197 65 A HN 0.907 nan 8.150 nan 0.000 0.484 66 G N 0.593 109.431 108.800 0.064 0.000 2.662 66 G HA2 0.593 4.553 3.960 -0.000 0.000 0.302 66 G HA3 0.593 4.553 3.960 -0.000 0.000 0.302 66 G C -0.404 174.539 174.900 0.072 0.000 1.389 66 G CA 0.030 45.160 45.100 0.051 0.000 0.998 66 G HN 1.094 nan 8.290 nan 0.000 0.502 67 T N -1.182 113.412 114.554 0.067 0.000 2.929 67 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 67 T C -0.482 174.277 174.700 0.099 0.000 1.014 67 T CA -0.828 61.324 62.100 0.087 0.000 1.051 67 T CB 2.310 71.204 68.868 0.042 0.000 1.028 67 T HN 0.412 nan 8.240 nan 0.000 0.485 68 K N 1.219 121.719 120.400 0.166 0.000 2.581 68 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 68 K C -1.770 175.003 176.600 0.288 0.000 0.966 68 K CA -0.628 55.767 56.287 0.179 0.000 0.811 68 K CB 1.172 33.744 32.500 0.121 0.000 1.223 68 K HN 0.451 nan 8.250 nan 0.000 0.438 69 L N 2.542 123.898 121.223 0.222 0.000 2.325 69 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 69 L C -0.202 176.946 176.870 0.464 0.000 1.054 69 L CA 0.053 55.055 54.840 0.271 0.000 0.804 69 L CB 1.339 43.363 42.059 -0.059 0.000 1.200 69 L HN 0.654 nan 8.230 nan 0.000 0.436 70 E N 2.275 122.824 120.200 0.581 0.000 2.383 70 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 70 E C -1.305 175.497 176.600 0.336 0.000 0.918 70 E CA -0.716 55.964 56.400 0.467 0.000 0.764 70 E CB 2.627 32.599 29.700 0.452 0.000 1.252 70 E HN 0.349 nan 8.360 nan 0.000 0.449 71 I N 2.295 122.907 120.570 0.069 0.000 2.315 71 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 71 I C -0.420 175.645 176.117 -0.087 0.000 1.006 71 I CA -0.123 61.065 61.300 -0.188 0.000 1.265 71 I CB 0.729 38.503 38.000 -0.376 0.000 1.387 71 I HN 0.227 nan 8.210 nan 0.000 0.475 72 D N 4.661 124.994 120.400 -0.112 0.000 2.547 72 D HA 0.330 4.970 4.640 -0.000 0.000 0.231 72 D C -0.113 176.101 176.300 -0.143 0.000 1.099 72 D CA -0.566 53.376 54.000 -0.097 0.000 0.901 72 D CB 1.851 42.591 40.800 -0.100 0.000 1.478 72 D HN 0.398 nan 8.370 nan 0.000 0.471 73 K N 1.584 121.915 120.400 -0.116 0.000 2.412 73 K HA 0.332 4.652 4.320 -0.000 0.000 0.281 73 K C -2.288 174.197 176.600 -0.191 0.000 1.027 73 K CA -0.985 55.232 56.287 -0.117 0.000 0.989 73 K CB -0.738 31.724 32.500 -0.063 0.000 0.935 73 K HN 0.255 nan 8.250 nan 0.000 0.475 74 P HA 0.102 nan 4.420 nan 0.000 0.272 74 P C -0.829 176.365 177.300 -0.178 0.000 1.230 74 P CA -0.366 62.580 63.100 -0.257 0.000 0.788 74 P CB 0.162 31.778 31.700 -0.141 0.000 0.949 75 Y N -0.515 119.772 120.300 -0.022 0.000 2.632 75 Y HA 0.122 4.672 4.550 -0.000 0.000 0.329 75 Y C 2.362 178.254 175.900 -0.014 0.000 1.174 75 Y CA 0.731 58.821 58.100 -0.017 0.000 1.469 75 Y CB -1.178 37.270 38.460 -0.021 0.000 1.242 75 Y HN 0.550 nan 8.280 nan 0.000 0.540 76 E N 2.084 122.374 120.200 0.151 0.000 2.253 76 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 76 E C 1.739 178.376 176.600 0.062 0.000 1.014 76 E CA 1.944 58.389 56.400 0.075 0.000 0.823 76 E CB -1.294 28.440 29.700 0.057 0.000 0.736 76 E HN 0.879 nan 8.360 nan 0.000 0.478 77 D N 0.207 120.655 120.400 0.079 0.000 2.097 77 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 77 D C 1.902 178.233 176.300 0.053 0.000 0.984 77 D CA 1.903 55.935 54.000 0.054 0.000 0.826 77 D CB -0.560 40.265 40.800 0.042 0.000 0.973 77 D HN 0.769 nan 8.370 nan 0.000 0.460 78 T N -2.060 112.540 114.554 0.077 0.000 3.332 78 T HA 0.521 4.871 4.350 -0.000 0.000 0.385 78 T C -2.501 172.215 174.700 0.027 0.000 1.695 78 T CA -1.199 60.932 62.100 0.052 0.000 1.397 78 T CB 1.500 70.408 68.868 0.066 0.000 1.100 78 T HN 0.017 nan 8.240 nan 0.000 0.669 79 P HA 0.140 nan 4.420 nan 0.000 0.241 79 P C 0.547 177.837 177.300 -0.017 0.000 1.191 79 P CA 0.308 63.405 63.100 -0.005 0.000 0.771 79 P CB 0.155 31.854 31.700 -0.001 0.000 0.929 80 N N -0.021 118.672 118.700 -0.011 0.000 2.467 80 N HA 0.168 4.908 4.740 -0.000 0.000 0.278 80 N C -0.389 175.112 175.510 -0.015 0.000 1.306 80 N CA 0.105 53.146 53.050 -0.014 0.000 0.905 80 N CB 0.372 38.854 38.487 -0.008 0.000 1.236 80 N HN 0.232 nan 8.380 nan 0.000 0.509 81 Q N -0.905 118.881 119.800 -0.024 0.000 2.345 81 Q HA 0.482 4.822 4.340 -0.000 0.000 0.275 81 Q C -0.083 175.890 176.000 -0.046 0.000 1.063 81 Q CA -0.928 54.862 55.803 -0.022 0.000 0.819 81 Q CB 2.354 31.087 28.738 -0.009 0.000 1.356 81 Q HN 0.209 nan 8.270 nan 0.000 0.418 82 G N 1.549 110.333 108.800 -0.026 0.000 2.634 82 G HA2 0.240 4.200 3.960 -0.000 0.000 0.255 82 G HA3 0.240 4.200 3.960 -0.000 0.000 0.255 82 G C -0.338 174.524 174.900 -0.063 0.000 1.205 82 G CA -0.320 44.763 45.100 -0.030 0.000 0.884 82 G HN 0.505 nan 8.290 nan 0.000 0.549 83 N N -0.683 117.953 118.700 -0.106 0.000 2.361 83 N HA 0.426 5.166 4.740 -0.000 0.000 0.302 83 N C -1.278 174.154 175.510 -0.131 0.000 1.074 83 N CA -0.553 52.422 53.050 -0.125 0.000 0.850 83 N CB 2.472 40.809 38.487 -0.250 0.000 1.228 83 N HN 0.322 nan 8.380 nan 0.000 0.491 84 L N 2.035 123.200 121.223 -0.097 0.000 2.325 84 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 84 L C -1.238 175.552 176.870 -0.133 0.000 1.004 84 L CA -0.368 54.404 54.840 -0.112 0.000 0.823 84 L CB 0.745 42.772 42.059 -0.054 0.000 1.236 84 L HN 0.487 nan 8.230 nan 0.000 0.415 85 I N 6.342 126.778 120.570 -0.223 0.000 2.437 85 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 85 I C -0.703 175.414 176.117 -0.001 0.000 1.028 85 I CA -0.742 60.451 61.300 -0.179 0.000 1.142 85 I CB 1.593 39.312 38.000 -0.468 0.000 1.266 85 I HN 0.224 nan 8.210 nan 0.000 0.461 86 V N 5.072 125.007 119.914 0.036 0.000 2.432 86 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 86 V C 0.023 176.186 176.094 0.114 0.000 1.046 86 V CA -0.355 61.995 62.300 0.082 0.000 0.945 86 V CB 1.096 32.952 31.823 0.054 0.000 0.992 86 V HN 0.709 nan 8.190 nan 0.000 0.471 87 N N 4.204 123.002 118.700 0.163 0.000 2.269 87 N HA 0.690 5.430 4.740 -0.000 0.000 0.304 87 N C -1.462 174.135 175.510 0.145 0.000 1.072 87 N CA -0.418 52.730 53.050 0.164 0.000 0.802 87 N CB 2.243 40.868 38.487 0.230 0.000 1.348 87 N HN 0.349 nan 8.380 nan 0.000 0.484 88 V N 1.919 121.883 119.914 0.082 0.000 2.841 88 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 88 V C -0.990 175.065 176.094 -0.065 0.000 1.090 88 V CA -0.615 61.707 62.300 0.037 0.000 0.930 88 V CB 2.008 33.854 31.823 0.038 0.000 1.014 88 V HN 0.736 nan 8.190 nan 0.000 0.425 89 E N 3.583 123.670 120.200 -0.188 0.000 2.274 89 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 89 E C -1.473 175.028 176.600 -0.166 0.000 0.891 89 E CA -0.623 55.608 56.400 -0.282 0.000 0.784 89 E CB 2.067 31.381 29.700 -0.643 0.000 1.225 89 E HN 0.544 nan 8.360 nan 0.000 0.412 90 L N 4.718 125.932 121.223 -0.015 0.000 2.375 90 L HA 0.285 4.625 4.340 -0.000 0.000 0.276 90 L C -0.030 176.975 176.870 0.224 0.000 1.162 90 L CA -0.250 54.702 54.840 0.187 0.000 0.991 90 L CB -0.413 41.786 42.059 0.233 0.000 1.315 90 L HN 0.369 nan 8.230 nan 0.000 0.431 91 L N 4.493 125.801 121.223 0.141 0.000 2.514 91 L HA 0.013 4.353 4.340 -0.000 0.000 0.280 91 L C -0.944 176.060 176.870 0.223 0.000 1.223 91 L CA -1.213 53.700 54.840 0.122 0.000 0.864 91 L CB 0.369 42.490 42.059 0.104 0.000 1.118 91 L HN 0.332 nan 8.230 nan 0.000 0.494 92 P HA -0.144 nan 4.420 nan 0.000 0.229 92 P C 1.227 178.583 177.300 0.094 0.000 1.150 92 P CA 0.864 64.069 63.100 0.175 0.000 0.765 92 P CB 0.166 31.930 31.700 0.108 0.000 0.783 93 L N -1.368 119.904 121.223 0.082 0.000 2.313 93 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 93 L C 2.429 179.301 176.870 0.003 0.000 1.119 93 L CA 1.232 56.099 54.840 0.045 0.000 0.809 93 L CB -1.358 40.741 42.059 0.067 0.000 0.933 93 L HN -0.077 nan 8.230 nan 0.000 0.449 94 A N -1.572 121.238 122.820 -0.017 0.000 1.898 94 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 94 A C 0.631 178.078 177.584 -0.228 0.000 1.181 94 A CA 1.335 53.323 52.037 -0.082 0.000 0.620 94 A CB -0.174 18.849 19.000 0.039 0.000 0.819 94 A HN 0.307 nan 8.150 nan 0.000 0.442 95 Y N -1.742 118.093 120.300 -0.776 0.000 2.624 95 Y HA 0.329 4.879 4.550 0.000 0.000 0.334 95 Y C 0.465 176.115 175.900 -0.416 0.000 1.155 95 Y CA -1.367 56.301 58.100 -0.720 0.000 1.046 95 Y CB 0.658 38.462 38.460 -1.093 0.000 1.316 95 Y HN 0.270 nan 8.280 nan 0.000 0.457 96 E N 1.560 121.276 120.200 -0.806 0.000 2.267 96 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 96 E C 0.464 176.852 176.600 -0.353 0.000 0.998 96 E CA 1.523 57.611 56.400 -0.519 0.000 0.830 96 E CB 0.026 29.419 29.700 -0.511 0.000 0.751 96 E HN 0.787 nan 8.360 nan 0.000 0.491 97 T N 0.528 114.863 114.554 -0.364 0.000 3.256 97 T HA 0.370 4.720 4.350 -0.000 0.000 0.249 97 T C -0.369 174.547 174.700 0.360 0.000 0.975 97 T CA -0.333 61.753 62.100 -0.024 0.000 1.011 97 T CB -0.252 68.573 68.868 -0.072 0.000 1.127 97 T HN -0.198 nan 8.240 nan 0.000 0.543 98 F N 0.479 120.371 119.950 -0.096 0.000 2.594 98 F HA 0.672 5.199 4.527 -0.000 0.000 0.335 98 F C 0.308 176.091 175.800 -0.029 0.000 1.058 98 F CA -1.927 56.051 58.000 -0.036 0.000 0.981 98 F CB 1.833 40.839 39.000 0.010 0.000 1.289 98 F HN 0.116 nan 8.300 nan 0.000 0.490 99 E N 1.243 121.502 120.200 0.099 0.000 2.266 99 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 99 E C -2.413 174.208 176.600 0.036 0.000 0.879 99 E CA -1.915 54.505 56.400 0.034 0.000 0.762 99 E CB 2.303 31.987 29.700 -0.027 0.000 1.199 99 E HN 0.216 nan 8.360 nan 0.000 0.422 100 P HA 0.173 nan 4.420 nan 0.000 0.282 100 P C -0.450 176.855 177.300 0.009 0.000 1.286 100 P CA -0.015 63.100 63.100 0.024 0.000 0.777 100 P CB 0.288 32.003 31.700 0.025 0.000 1.184 101 G N -0.669 108.138 108.800 0.011 0.000 2.977 101 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 101 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 101 G C -2.565 172.335 174.900 0.001 0.000 1.088 101 G CA -0.984 44.120 45.100 0.007 0.000 0.845 101 G HN 0.470 nan 8.290 nan 0.000 0.565 102 P HA 0.140 nan 4.420 nan 0.000 0.271 102 P C -1.640 175.654 177.300 -0.011 0.000 1.197 102 P CA -0.325 62.778 63.100 0.004 0.000 0.777 102 P CB -0.205 31.506 31.700 0.019 0.000 0.827 103 P HA -0.085 nan 4.420 nan 0.000 0.267 103 P C -0.406 176.877 177.300 -0.030 0.000 1.175 103 P CA 0.580 63.661 63.100 -0.033 0.000 0.763 103 P CB 0.246 31.934 31.700 -0.020 0.000 0.795 104 D N -1.002 119.371 120.400 -0.046 0.000 2.588 104 D HA 0.148 4.788 4.640 -0.000 0.000 0.268 104 D C 1.213 177.487 176.300 -0.043 0.000 1.176 104 D CA -0.775 53.195 54.000 -0.050 0.000 1.080 104 D CB 0.445 41.197 40.800 -0.079 0.000 1.186 104 D HN 0.413 nan 8.370 nan 0.000 0.619 105 E N -0.547 119.627 120.200 -0.044 0.000 2.086 105 E HA -0.359 3.991 4.350 -0.000 0.000 0.200 105 E C 1.330 177.910 176.600 -0.032 0.000 1.012 105 E CA 1.554 57.933 56.400 -0.035 0.000 0.812 105 E CB -0.084 29.594 29.700 -0.037 0.000 0.743 105 E HN 0.399 nan 8.360 nan 0.000 0.453 106 N N -0.125 118.548 118.700 -0.046 0.000 2.142 106 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 106 N C 1.509 177.012 175.510 -0.012 0.000 1.023 106 N CA 1.372 54.404 53.050 -0.031 0.000 0.852 106 N CB -0.397 38.057 38.487 -0.055 0.000 0.998 106 N HN 0.292 nan 8.380 nan 0.000 0.424 107 A N 0.856 123.662 122.820 -0.023 0.000 1.877 107 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 107 A C 2.337 179.921 177.584 0.001 0.000 1.186 107 A CA 0.956 52.988 52.037 -0.009 0.000 0.620 107 A CB -0.771 18.213 19.000 -0.028 0.000 0.822 107 A HN 0.260 nan 8.150 nan 0.000 0.443 108 I N -0.485 120.083 120.570 -0.004 0.000 2.151 108 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 108 I C 2.643 178.763 176.117 0.004 0.000 1.080 108 I CA 1.899 63.201 61.300 0.003 0.000 1.339 108 I CB -0.288 37.711 38.000 -0.002 0.000 1.039 108 I HN 0.518 nan 8.210 nan 0.000 0.409 109 E N 1.052 121.251 120.200 -0.001 0.000 2.085 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 109 E C 2.380 178.982 176.600 0.003 0.000 0.994 109 E CA 1.308 57.707 56.400 -0.002 0.000 0.801 109 E CB -0.047 29.651 29.700 -0.005 0.000 0.743 109 E HN 0.451 nan 8.360 nan 0.000 0.453 110 L N 0.439 121.668 121.223 0.010 0.000 2.012 110 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 110 L C 2.714 179.595 176.870 0.019 0.000 1.073 110 L CA 1.410 56.259 54.840 0.016 0.000 0.748 110 L CB -0.517 41.557 42.059 0.024 0.000 0.891 110 L HN 0.177 nan 8.230 nan 0.000 0.431 111 A N 0.125 122.959 122.820 0.024 0.000 1.865 111 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 111 A C 2.362 179.960 177.584 0.023 0.000 1.191 111 A CA 1.900 53.957 52.037 0.032 0.000 0.623 111 A CB -0.576 18.448 19.000 0.040 0.000 0.826 111 A HN 0.362 nan 8.150 nan 0.000 0.444 112 R N -0.862 119.647 120.500 0.014 0.000 2.115 112 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 112 R C 1.997 178.298 176.300 0.002 0.000 1.111 112 R CA 1.284 57.387 56.100 0.006 0.000 0.976 112 R CB -0.532 29.767 30.300 -0.001 0.000 0.870 112 R HN 0.401 nan 8.270 nan 0.000 0.445 113 V N 0.449 120.362 119.914 -0.000 0.000 2.307 113 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 113 V C 2.309 178.404 176.094 0.002 0.000 1.045 113 V CA 1.468 63.764 62.300 -0.008 0.000 1.024 113 V CB -0.194 31.620 31.823 -0.015 0.000 0.651 113 V HN 0.108 nan 8.190 nan 0.000 0.449 114 V N 0.366 120.288 119.914 0.014 0.000 2.295 114 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 114 V C 2.423 178.532 176.094 0.026 0.000 1.049 114 V CA 2.361 64.676 62.300 0.025 0.000 1.024 114 V CB -0.675 31.169 31.823 0.035 0.000 0.648 114 V HN 0.704 nan 8.190 nan 0.000 0.447 115 D N 0.168 120.581 120.400 0.022 0.000 2.127 115 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 115 D C 2.322 178.630 176.300 0.014 0.000 1.000 115 D CA 1.814 55.824 54.000 0.017 0.000 0.839 115 D CB -0.040 40.768 40.800 0.013 0.000 0.955 115 D HN 0.361 nan 8.370 nan 0.000 0.446 116 R N -0.110 120.395 120.500 0.008 0.000 2.148 116 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 116 R C 2.458 178.766 176.300 0.013 0.000 1.103 116 R CA 1.288 57.391 56.100 0.006 0.000 0.983 116 R CB -0.027 30.270 30.300 -0.004 0.000 0.874 116 R HN 0.250 nan 8.270 nan 0.000 0.451 117 S N -0.197 115.513 115.700 0.017 0.000 2.528 117 S HA 0.073 4.543 4.470 -0.000 0.000 0.219 117 S C 1.816 176.449 174.600 0.055 0.000 0.985 117 S CA 0.215 58.433 58.200 0.030 0.000 0.914 117 S CB 0.039 63.252 63.200 0.022 0.000 0.776 117 S HN 0.174 nan 8.310 nan 0.000 0.526 118 L N 0.563 121.814 121.223 0.046 0.000 2.168 118 L HA 0.253 4.593 4.340 -0.000 0.000 0.203 118 L C 2.979 179.868 176.870 0.032 0.000 1.078 118 L CA 0.732 55.601 54.840 0.048 0.000 0.780 118 L CB -0.301 41.778 42.059 0.033 0.000 0.939 118 L HN 0.252 nan 8.230 nan 0.000 0.451 119 R N 0.336 120.849 120.500 0.022 0.000 2.062 119 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 119 R C 1.653 177.966 176.300 0.021 0.000 1.125 119 R CA 1.572 57.680 56.100 0.013 0.000 0.966 119 R CB 0.036 30.341 30.300 0.008 0.000 0.861 119 R HN 0.243 nan 8.270 nan 0.000 0.433 120 D N -0.046 120.371 120.400 0.028 0.000 2.269 120 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 120 D C 1.722 178.057 176.300 0.058 0.000 0.963 120 D CA 1.368 55.388 54.000 0.033 0.000 0.864 120 D CB 0.089 40.903 40.800 0.023 0.000 0.936 120 D HN 0.312 nan 8.370 nan 0.000 0.505 121 S N 0.037 115.788 115.700 0.084 0.000 2.527 121 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 121 S C 0.967 175.668 174.600 0.170 0.000 0.985 121 S CA -0.082 58.214 58.200 0.160 0.000 0.921 121 S CB 0.069 63.401 63.200 0.220 0.000 0.772 121 S HN -0.125 nan 8.310 nan 0.000 0.529 122 K N 0.756 121.195 120.400 0.066 0.000 3.078 122 K HA -0.205 4.115 4.320 -0.000 0.000 0.261 122 K C 1.056 177.571 176.600 -0.141 0.000 0.947 122 K CA 0.705 56.983 56.287 -0.015 0.000 0.702 122 K CB -2.188 30.306 32.500 -0.010 0.000 1.318 122 K HN 0.650 nan 8.250 nan 0.000 0.473 123 A N -0.251 122.515 122.820 -0.091 0.000 1.933 123 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 123 A C 1.054 178.498 177.584 -0.232 0.000 1.175 123 A CA 1.058 52.957 52.037 -0.229 0.000 0.628 123 A CB 0.067 19.114 19.000 0.079 0.000 0.814 123 A HN 0.316 nan 8.150 nan 0.000 0.444 124 L N 0.298 121.440 121.223 -0.134 0.000 2.287 124 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 124 L C -1.157 175.644 176.870 -0.114 0.000 1.022 124 L CA -0.686 54.072 54.840 -0.137 0.000 0.814 124 L CB 1.371 43.371 42.059 -0.099 0.000 1.217 124 L HN 0.077 nan 8.230 nan 0.000 0.420 125 D N 4.402 124.728 120.400 -0.125 0.000 2.393 125 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 125 D C 1.026 177.290 176.300 -0.059 0.000 1.192 125 D CA 0.134 54.081 54.000 -0.088 0.000 0.882 125 D CB 0.778 41.523 40.800 -0.092 0.000 1.038 125 D HN 0.645 nan 8.370 nan 0.000 0.499 126 L N 2.462 123.660 121.223 -0.041 0.000 2.291 126 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 126 L C 2.407 179.269 176.870 -0.013 0.000 1.120 126 L CA 1.083 55.908 54.840 -0.025 0.000 0.799 126 L CB -0.390 41.657 42.059 -0.020 0.000 0.925 126 L HN 0.452 nan 8.230 nan 0.000 0.446 127 T N -3.509 111.035 114.554 -0.015 0.000 2.995 127 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 127 T C 1.668 176.366 174.700 -0.004 0.000 1.091 127 T CA 0.680 62.774 62.100 -0.009 0.000 1.128 127 T CB -0.152 68.710 68.868 -0.010 0.000 0.891 127 T HN 0.241 nan 8.240 nan 0.000 0.492 128 K N 0.445 120.840 120.400 -0.009 0.000 2.487 128 K HA 0.301 4.621 4.320 -0.000 0.000 0.192 128 K C 1.031 177.652 176.600 0.034 0.000 1.027 128 K CA 0.176 56.462 56.287 -0.001 0.000 1.054 128 K CB -0.048 32.435 32.500 -0.027 0.000 0.824 128 K HN 0.388 nan 8.250 nan 0.000 0.510 129 L N 1.034 122.289 121.223 0.054 0.000 2.700 129 L HA 0.128 4.468 4.340 -0.000 0.000 0.234 129 L C -0.277 176.684 176.870 0.150 0.000 1.156 129 L CA -0.313 54.618 54.840 0.151 0.000 0.946 129 L CB 0.849 42.986 42.059 0.129 0.000 1.216 129 L HN -0.170 nan 8.230 nan 0.000 0.493 130 V N 0.752 120.703 119.914 0.061 0.000 2.461 130 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 130 V C 1.100 177.186 176.094 -0.013 0.000 1.047 130 V CA -0.001 62.299 62.300 0.000 0.000 0.955 130 V CB 1.507 33.322 31.823 -0.013 0.000 0.988 130 V HN 0.186 nan 8.190 nan 0.000 0.471 131 I N 3.015 123.530 120.570 -0.093 0.000 3.284 131 I HA 0.222 4.392 4.170 -0.000 0.000 0.231 131 I C 1.416 177.485 176.117 -0.080 0.000 1.041 131 I CA 0.701 61.934 61.300 -0.111 0.000 1.478 131 I CB -0.239 37.613 38.000 -0.247 0.000 1.340 131 I HN 0.663 nan 8.210 nan 0.000 0.449 132 E N 3.150 123.291 120.200 -0.099 0.000 2.089 132 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 132 E C -2.544 174.019 176.600 -0.063 0.000 1.023 132 E CA -2.278 54.079 56.400 -0.071 0.000 0.819 132 E CB -0.579 29.077 29.700 -0.072 0.000 1.076 132 E HN 0.126 nan 8.360 nan 0.000 0.396 133 P HA 0.164 nan 4.420 nan 0.000 0.262 133 P C 1.277 178.553 177.300 -0.038 0.000 1.182 133 P CA 1.715 64.792 63.100 -0.037 0.000 0.761 133 P CB 1.138 32.824 31.700 -0.025 0.000 0.795 134 G N 1.638 110.414 108.800 -0.041 0.000 2.353 134 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.258 134 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.258 134 G C 1.253 176.126 174.900 -0.046 0.000 1.013 134 G CA 1.070 46.148 45.100 -0.037 0.000 0.622 134 G HN 0.792 nan 8.290 nan 0.000 0.535 135 K N -0.550 119.817 120.400 -0.055 0.000 2.190 135 K HA 0.703 5.023 4.320 -0.000 0.000 0.202 135 K C 1.342 177.890 176.600 -0.086 0.000 1.045 135 K CA 2.094 58.344 56.287 -0.061 0.000 0.976 135 K CB -0.079 32.388 32.500 -0.055 0.000 0.849 135 K HN 2.080 nan 8.250 nan 0.000 0.468 136 S N -0.541 115.093 115.700 -0.110 0.000 2.566 136 S HA 0.607 5.077 4.470 -0.000 0.000 0.273 136 S C -0.546 173.939 174.600 -0.192 0.000 1.157 136 S CA -0.122 57.983 58.200 -0.158 0.000 0.938 136 S CB 0.862 63.955 63.200 -0.180 0.000 1.087 136 S HN 1.100 nan 8.310 nan 0.000 0.474 137 V N -0.896 118.891 119.914 -0.212 0.000 3.141 137 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 137 V C -1.234 174.734 176.094 -0.211 0.000 1.157 137 V CA -1.549 60.637 62.300 -0.191 0.000 1.041 137 V CB 0.851 32.606 31.823 -0.112 0.000 1.071 137 V HN 0.981 nan 8.190 nan 0.000 0.441 138 W N 0.300 121.562 121.300 -0.064 0.000 2.287 138 W HA 0.612 5.272 4.660 -0.000 0.000 0.313 138 W C 0.322 176.783 176.519 -0.096 0.000 1.267 138 W CA 0.022 57.336 57.345 -0.052 0.000 1.201 138 W CB 1.421 30.859 29.460 -0.038 0.000 1.196 138 W HN 0.608 nan 8.180 nan 0.000 0.536 139 T N 3.286 117.963 114.554 0.205 0.000 2.758 139 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 139 T C -0.498 174.194 174.700 -0.012 0.000 0.981 139 T CA -0.592 61.489 62.100 -0.032 0.000 0.965 139 T CB 0.767 69.540 68.868 -0.158 0.000 0.927 139 T HN 0.052 nan 8.240 nan 0.000 0.448 140 V N 4.733 124.578 119.914 -0.115 0.000 2.334 140 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 140 V C -0.626 175.400 176.094 -0.113 0.000 1.040 140 V CA -0.981 61.287 62.300 -0.053 0.000 0.866 140 V CB 0.069 31.861 31.823 -0.051 0.000 1.019 140 V HN 0.840 nan 8.190 nan 0.000 0.468 141 W N 5.691 127.026 121.300 0.059 0.000 2.358 141 W HA 0.530 5.190 4.660 -0.000 0.000 0.307 141 W C -0.205 176.345 176.519 0.050 0.000 1.203 141 W CA -0.483 56.899 57.345 0.063 0.000 1.279 141 W CB 0.897 30.398 29.460 0.068 0.000 1.264 141 W HN 0.351 nan 8.180 nan 0.000 0.474 142 L N 5.523 126.890 121.223 0.240 0.000 2.287 142 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 142 L C -0.696 176.304 176.870 0.217 0.000 1.022 142 L CA -0.265 54.682 54.840 0.179 0.000 0.814 142 L CB 0.586 42.710 42.059 0.110 0.000 1.217 142 L HN 0.289 nan 8.230 nan 0.000 0.420 143 D N 5.061 125.584 120.400 0.204 0.000 2.440 143 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 143 D C -0.959 175.500 176.300 0.265 0.000 1.084 143 D CA -0.121 54.029 54.000 0.249 0.000 0.843 143 D CB 2.407 43.332 40.800 0.209 0.000 1.097 143 D HN 0.227 nan 8.370 nan 0.000 0.531 144 V N 3.589 123.688 119.914 0.309 0.000 2.357 144 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 144 V C -0.891 175.420 176.094 0.362 0.000 1.018 144 V CA -0.618 61.841 62.300 0.265 0.000 0.841 144 V CB 0.839 32.750 31.823 0.147 0.000 0.991 144 V HN 0.377 nan 8.190 nan 0.000 0.437 145 Y N 3.381 123.712 120.300 0.053 0.000 2.328 145 Y HA 0.515 5.065 4.550 -0.000 0.000 0.333 145 Y C 0.102 176.031 175.900 0.050 0.000 0.958 145 Y CA -0.983 57.152 58.100 0.059 0.000 1.167 145 Y CB 2.094 40.589 38.460 0.058 0.000 1.151 145 Y HN 0.389 nan 8.280 nan 0.000 0.470 146 V N 6.366 126.345 119.914 0.108 0.000 2.408 146 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 146 V C 0.744 176.902 176.094 0.107 0.000 1.047 146 V CA -0.010 62.346 62.300 0.093 0.000 0.937 146 V CB 0.728 32.613 31.823 0.103 0.000 0.999 146 V HN 0.811 nan 8.190 nan 0.000 0.472 147 L N 2.123 123.392 121.223 0.077 0.000 2.470 147 L HA 0.443 4.783 4.340 -0.000 0.000 0.219 147 L C 0.229 177.124 176.870 0.041 0.000 1.071 147 L CA 0.515 55.397 54.840 0.069 0.000 0.850 147 L CB 0.326 42.415 42.059 0.050 0.000 1.040 147 L HN 0.540 nan 8.230 nan 0.000 0.475 148 D N -0.965 119.448 120.400 0.021 0.000 2.736 148 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 148 D C -1.593 174.708 176.300 0.000 0.000 1.304 148 D CA -0.440 53.565 54.000 0.008 0.000 0.934 148 D CB 1.398 42.192 40.800 -0.009 0.000 1.382 148 D HN -0.102 nan 8.370 nan 0.000 0.571 149 Y N 2.126 122.350 120.300 -0.127 0.000 2.535 149 Y HA 0.455 5.005 4.550 0.000 0.000 0.349 149 Y C 1.282 177.069 175.900 -0.188 0.000 0.992 149 Y CA 0.017 58.025 58.100 -0.153 0.000 1.248 149 Y CB 1.099 39.401 38.460 -0.262 0.000 1.124 149 Y HN 0.551 nan 8.280 nan 0.000 0.520 150 G N 2.820 111.543 108.800 -0.127 0.000 3.159 150 G HA2 0.426 4.386 3.960 -0.000 0.000 0.232 150 G HA3 0.426 4.386 3.960 -0.000 0.000 0.232 150 G C 0.386 175.242 174.900 -0.073 0.000 1.116 150 G CA 0.187 45.242 45.100 -0.075 0.000 0.767 150 G HN 1.126 nan 8.290 nan 0.000 0.547 151 G N 0.255 108.958 108.800 -0.161 0.000 2.663 151 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 151 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 151 G C -0.055 174.744 174.900 -0.168 0.000 1.246 151 G CA 0.075 45.124 45.100 -0.085 0.000 0.795 151 G HN 1.287 nan 8.290 nan 0.000 0.627 152 N N -1.163 117.476 118.700 -0.102 0.000 2.667 152 N HA -0.167 4.573 4.740 -0.000 0.000 0.263 152 N C 1.333 176.770 175.510 -0.121 0.000 1.038 152 N CA 1.652 54.656 53.050 -0.077 0.000 0.749 152 N CB -0.854 37.605 38.487 -0.047 0.000 0.892 152 N HN 1.441 nan 8.380 nan 0.000 0.546 153 V N 0.557 120.348 119.914 -0.206 0.000 2.453 153 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 153 V C 2.323 178.369 176.094 -0.079 0.000 1.048 153 V CA 1.558 63.728 62.300 -0.217 0.000 1.049 153 V CB -0.483 31.145 31.823 -0.324 0.000 0.672 153 V HN 0.589 nan 8.190 nan 0.000 0.457 154 L N 0.811 122.012 121.223 -0.037 0.000 2.043 154 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 154 L C 2.009 178.890 176.870 0.019 0.000 1.075 154 L CA 2.224 57.063 54.840 -0.001 0.000 0.752 154 L CB -0.900 41.163 42.059 0.006 0.000 0.891 154 L HN 0.318 nan 8.230 nan 0.000 0.432 155 D N -0.262 120.161 120.400 0.039 0.000 2.144 155 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 155 D C 2.205 178.534 176.300 0.048 0.000 0.978 155 D CA 1.455 55.503 54.000 0.080 0.000 0.833 155 D CB -0.293 40.613 40.800 0.176 0.000 0.961 155 D HN 0.499 nan 8.370 nan 0.000 0.470 156 A N 0.038 122.871 122.820 0.022 0.000 2.015 156 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 156 A C 2.381 179.961 177.584 -0.006 0.000 1.163 156 A CA 0.933 52.967 52.037 -0.005 0.000 0.646 156 A CB -0.727 18.253 19.000 -0.033 0.000 0.806 156 A HN 0.327 nan 8.150 nan 0.000 0.448 157 C N -1.480 117.822 119.300 0.004 0.000 2.476 157 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 157 C C 2.989 177.996 174.990 0.029 0.000 1.274 157 C CA 1.373 60.403 59.018 0.020 0.000 1.713 157 C CB -1.333 26.421 27.740 0.024 0.000 2.039 157 C HN 0.629 nan 8.230 nan 0.000 0.484 158 T N 2.090 116.662 114.554 0.031 0.000 2.624 158 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 158 T C 1.678 176.398 174.700 0.034 0.000 1.041 158 T CA 1.650 63.774 62.100 0.039 0.000 1.159 158 T CB -0.451 68.444 68.868 0.044 0.000 0.863 158 T HN 0.455 nan 8.240 nan 0.000 0.434 159 L N 0.665 121.896 121.223 0.013 0.000 1.994 159 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 159 L C 3.144 180.013 176.870 -0.002 0.000 1.071 159 L CA 1.433 56.267 54.840 -0.010 0.000 0.745 159 L CB -0.873 41.158 42.059 -0.046 0.000 0.892 159 L HN 0.257 nan 8.230 nan 0.000 0.431 160 A N -0.468 122.351 122.820 -0.002 0.000 1.948 160 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 160 A C 2.503 180.111 177.584 0.039 0.000 1.177 160 A CA 2.259 54.301 52.037 0.009 0.000 0.636 160 A CB -0.615 18.392 19.000 0.011 0.000 0.815 160 A HN 0.422 nan 8.150 nan 0.000 0.449 161 S N -0.560 115.170 115.700 0.050 0.000 2.338 161 S HA -0.125 4.345 4.470 -0.000 0.000 0.218 161 S C 1.932 176.581 174.600 0.083 0.000 1.032 161 S CA 1.365 59.605 58.200 0.066 0.000 0.999 161 S CB -0.656 62.582 63.200 0.064 0.000 0.905 161 S HN 0.338 nan 8.310 nan 0.000 0.439 162 V N 2.312 122.282 119.914 0.094 0.000 2.282 162 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 162 V C 2.644 178.860 176.094 0.202 0.000 1.057 162 V CA 1.919 64.314 62.300 0.157 0.000 1.032 162 V CB -1.264 30.634 31.823 0.125 0.000 0.645 162 V HN 0.553 nan 8.190 nan 0.000 0.447 163 A N -0.244 122.640 122.820 0.105 0.000 1.877 163 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 163 A C 2.441 180.094 177.584 0.116 0.000 1.186 163 A CA 2.185 54.277 52.037 0.093 0.000 0.620 163 A CB -0.859 18.157 19.000 0.027 0.000 0.822 163 A HN 0.604 nan 8.150 nan 0.000 0.443 164 A N -0.275 122.597 122.820 0.087 0.000 1.908 164 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 164 A C 2.184 179.804 177.584 0.059 0.000 1.181 164 A CA 1.577 53.657 52.037 0.070 0.000 0.627 164 A CB -0.637 18.401 19.000 0.063 0.000 0.818 164 A HN 0.482 nan 8.150 nan 0.000 0.445 165 L N -2.479 118.782 121.223 0.064 0.000 2.046 165 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 165 L C 2.528 179.361 176.870 -0.063 0.000 1.077 165 L CA 1.436 56.269 54.840 -0.012 0.000 0.747 165 L CB -0.631 41.412 42.059 -0.026 0.000 0.896 165 L HN 0.445 nan 8.230 nan 0.000 0.432 166 Y N -0.419 119.867 120.300 -0.023 0.000 2.352 166 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 166 Y C 2.478 178.359 175.900 -0.032 0.000 1.136 166 Y CA 1.348 59.433 58.100 -0.026 0.000 1.227 166 Y CB -0.283 38.173 38.460 -0.007 0.000 0.991 166 Y HN 0.270 nan 8.280 nan 0.000 0.545 167 N N -0.297 118.464 118.700 0.102 0.000 2.467 167 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 167 N C -0.282 175.215 175.510 -0.022 0.000 1.106 167 N CA 0.259 53.336 53.050 0.046 0.000 0.892 167 N CB 0.169 38.689 38.487 0.056 0.000 0.969 167 N HN 0.113 nan 8.380 nan 0.000 0.454 168 T N 1.597 116.112 114.554 -0.064 0.000 2.870 168 T HA 0.126 4.476 4.350 -0.000 0.000 0.300 168 T C -0.045 174.533 174.700 -0.203 0.000 0.989 168 T CA 0.219 62.243 62.100 -0.126 0.000 1.139 168 T CB 1.135 69.916 68.868 -0.146 0.000 0.920 168 T HN -0.017 nan 8.240 nan 0.000 0.537 169 K N 2.612 122.851 120.400 -0.269 0.000 2.213 169 K HA 0.504 4.824 4.320 -0.000 0.000 0.270 169 K C -0.529 175.659 176.600 -0.686 0.000 1.002 169 K CA -0.470 55.560 56.287 -0.428 0.000 0.868 169 K CB 1.193 33.426 32.500 -0.446 0.000 1.093 169 K HN 0.335 nan 8.250 nan 0.000 0.454 170 V N 4.121 123.671 119.914 -0.607 0.000 2.686 170 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 170 V C -0.315 175.415 176.094 -0.608 0.000 1.057 170 V CA -0.613 61.301 62.300 -0.643 0.000 1.012 170 V CB 0.431 31.979 31.823 -0.458 0.000 1.006 170 V HN 0.575 nan 8.190 nan 0.000 0.477 171 Y N 0.666 120.905 120.300 -0.103 0.000 2.602 171 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 171 Y C 0.727 176.716 175.900 0.150 0.000 1.114 171 Y CA -0.890 57.240 58.100 0.049 0.000 1.182 171 Y CB 0.937 39.448 38.460 0.084 0.000 1.305 171 Y HN 0.610 nan 8.280 nan 0.000 0.502 172 K N 0.257 120.846 120.400 0.315 0.000 2.355 172 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 172 K C -0.760 175.970 176.600 0.217 0.000 1.003 172 K CA -0.382 56.031 56.287 0.209 0.000 0.957 172 K CB -0.216 32.369 32.500 0.142 0.000 0.939 172 K HN 0.544 nan 8.250 nan 0.000 0.482 173 V N 0.712 120.721 119.914 0.159 0.000 2.250 173 V HA 0.514 4.634 4.120 -0.000 0.000 0.268 173 V C 0.487 176.606 176.094 0.042 0.000 1.043 173 V CA -0.666 61.696 62.300 0.103 0.000 0.814 173 V CB 0.086 31.956 31.823 0.078 0.000 1.072 173 V HN 0.955 nan 8.190 nan 0.000 0.451 174 E N 2.196 122.417 120.200 0.034 0.000 2.220 174 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 174 E C 0.360 176.957 176.600 -0.004 0.000 1.099 174 E CA 0.558 56.968 56.400 0.016 0.000 0.907 174 E CB 0.418 30.128 29.700 0.016 0.000 1.022 174 E HN 1.091 nan 8.360 nan 0.000 0.428 181 S N 0.191 115.873 115.700 -0.030 0.000 2.570 181 S HA 0.858 5.328 4.470 -0.000 0.000 0.286 181 S C -0.492 174.109 174.600 0.002 0.000 1.099 181 S CA -0.165 58.026 58.200 -0.016 0.000 0.913 181 S CB 1.591 64.786 63.200 -0.008 0.000 1.085 181 S HN 1.625 nan 8.310 nan 0.000 0.480 182 V N 2.568 122.496 119.914 0.023 0.000 2.644 182 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 182 V C 0.301 176.421 176.094 0.044 0.000 1.053 182 V CA -1.012 61.337 62.300 0.082 0.000 0.987 182 V CB 1.471 33.379 31.823 0.142 0.000 1.006 182 V HN 0.899 nan 8.190 nan 0.000 0.472 183 N N 2.703 121.442 118.700 0.064 0.000 2.524 183 N HA 0.268 5.008 4.740 -0.000 0.000 0.261 183 N C 0.008 175.459 175.510 -0.099 0.000 0.998 183 N CA -0.562 52.488 53.050 -0.001 0.000 0.915 183 N CB 1.107 39.614 38.487 0.033 0.000 1.187 183 N HN 0.644 nan 8.380 nan 0.000 0.507 184 K N 2.091 122.320 120.400 -0.286 0.000 2.627 184 K HA 0.059 4.379 4.320 -0.000 0.000 0.212 184 K C 0.211 176.504 176.600 -0.511 0.000 1.041 184 K CA 0.027 55.846 56.287 -0.779 0.000 1.205 184 K CB -0.015 32.075 32.500 -0.684 0.000 0.936 184 K HN 0.585 nan 8.250 nan 0.000 0.489 185 N N -1.599 117.012 118.700 -0.147 0.000 2.036 185 N HA -0.040 4.700 4.740 -0.000 0.000 0.228 185 N C -0.334 175.235 175.510 0.098 0.000 1.368 185 N CA -0.066 52.991 53.050 0.012 0.000 0.846 185 N CB 0.142 38.621 38.487 -0.014 0.000 1.145 185 N HN 0.038 nan 8.380 nan 0.000 0.502 186 E N 1.065 121.343 120.200 0.131 0.000 2.028 186 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 186 E C -0.604 176.130 176.600 0.222 0.000 0.962 186 E CA -0.773 55.710 56.400 0.139 0.000 0.784 186 E CB 0.681 30.439 29.700 0.096 0.000 1.114 186 E HN 0.198 nan 8.360 nan 0.000 0.414 187 V N 3.795 123.814 119.914 0.175 0.000 2.439 187 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 187 V C 1.579 177.677 176.094 0.007 0.000 1.040 187 V CA -0.024 62.314 62.300 0.063 0.000 1.002 187 V CB 0.967 32.783 31.823 -0.012 0.000 1.000 187 V HN 0.734 nan 8.190 nan 0.000 0.477 188 V N 4.510 124.412 119.914 -0.021 0.000 2.446 188 V HA 0.302 4.422 4.120 -0.000 0.000 0.244 188 V C 1.272 177.336 176.094 -0.050 0.000 1.039 188 V CA 2.000 64.294 62.300 -0.009 0.000 1.045 188 V CB 0.078 31.922 31.823 0.035 0.000 0.681 188 V HN 1.063 nan 8.190 nan 0.000 0.459 189 G N -1.149 107.584 108.800 -0.112 0.000 2.474 189 G HA2 0.317 4.277 3.960 -0.000 0.000 0.234 189 G HA3 0.317 4.277 3.960 -0.000 0.000 0.234 189 G C -1.424 173.373 174.900 -0.171 0.000 1.204 189 G CA -0.620 44.412 45.100 -0.115 0.000 0.939 189 G HN 0.037 nan 8.290 nan 0.000 0.491 190 K N -0.659 119.646 120.400 -0.157 0.000 2.313 190 K HA 0.648 4.968 4.320 -0.000 0.000 0.235 190 K C -1.016 175.451 176.600 -0.222 0.000 1.035 190 K CA -0.938 55.236 56.287 -0.189 0.000 0.868 190 K CB 2.156 34.569 32.500 -0.145 0.000 1.232 190 K HN 0.205 nan 8.250 nan 0.000 0.459 191 L N 3.029 124.097 121.223 -0.258 0.000 2.456 191 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 191 L C -1.895 174.827 176.870 -0.247 0.000 1.189 191 L CA -1.405 53.275 54.840 -0.268 0.000 0.846 191 L CB -0.170 41.721 42.059 -0.281 0.000 1.111 191 L HN 0.396 nan 8.230 nan 0.000 0.475 192 P HA 0.101 nan 4.420 nan 0.000 0.249 192 P C -0.883 176.293 177.300 -0.206 0.000 1.737 192 P CA 0.082 63.083 63.100 -0.166 0.000 1.128 192 P CB -0.235 31.398 31.700 -0.113 0.000 1.942 193 L N 3.039 124.098 121.223 -0.272 0.000 2.272 193 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 193 L C 1.638 178.364 176.870 -0.240 0.000 1.032 193 L CA -0.579 54.065 54.840 -0.327 0.000 0.810 193 L CB 0.975 42.648 42.059 -0.644 0.000 1.205 193 L HN 0.053 nan 8.230 nan 0.000 0.422 194 N N 2.254 120.756 118.700 -0.331 0.000 2.171 194 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 194 N C -0.706 174.642 175.510 -0.270 0.000 1.021 194 N CA 1.155 53.954 53.050 -0.419 0.000 0.854 194 N CB 0.249 38.273 38.487 -0.771 0.000 0.994 194 N HN 0.558 nan 8.380 nan 0.000 0.426 195 Y N -2.901 117.481 120.300 0.137 0.000 2.732 195 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 195 Y C -3.020 173.022 175.900 0.237 0.000 1.203 195 Y CA -2.546 55.666 58.100 0.185 0.000 1.092 195 Y CB 0.006 38.525 38.460 0.098 0.000 1.345 195 Y HN -0.193 nan 8.280 nan 0.000 0.458 196 P HA 0.438 nan 4.420 nan 0.000 0.274 196 P C -0.970 176.484 177.300 0.257 0.000 1.246 196 P CA -0.267 62.994 63.100 0.268 0.000 0.795 196 P CB 2.190 33.882 31.700 -0.014 0.000 1.006 197 V N 0.749 120.774 119.914 0.186 0.000 2.760 197 V HA 0.370 4.489 4.120 -0.000 0.000 0.309 197 V C 0.028 176.182 176.094 0.101 0.000 1.077 197 V CA -0.740 61.651 62.300 0.152 0.000 0.910 197 V CB 2.358 34.285 31.823 0.173 0.000 1.008 197 V HN 0.495 nan 8.190 nan 0.000 0.424 198 V N 1.382 121.359 119.914 0.104 0.000 2.715 198 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 198 V C -0.270 175.903 176.094 0.132 0.000 1.054 198 V CA -0.392 61.962 62.300 0.090 0.000 0.928 198 V CB 1.957 33.814 31.823 0.057 0.000 1.007 198 V HN 0.779 nan 8.190 nan 0.000 0.437 199 T N 5.013 119.634 114.554 0.112 0.000 2.779 199 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 199 T C -0.636 174.181 174.700 0.195 0.000 0.987 199 T CA 0.022 62.201 62.100 0.132 0.000 0.966 199 T CB 1.094 70.007 68.868 0.075 0.000 0.933 199 T HN 0.580 nan 8.240 nan 0.000 0.442 200 I N 2.640 123.374 120.570 0.274 0.000 2.389 200 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 200 I C 0.192 176.478 176.117 0.282 0.000 0.999 200 I CA -0.067 61.438 61.300 0.341 0.000 1.129 200 I CB 1.849 40.089 38.000 0.399 0.000 1.288 200 I HN 0.493 nan 8.210 nan 0.000 0.444 201 S N 5.050 120.866 115.700 0.194 0.000 2.442 201 S HA 0.617 5.087 4.470 -0.000 0.000 0.297 201 S C -0.360 174.291 174.600 0.085 0.000 1.131 201 S CA -0.602 57.664 58.200 0.111 0.000 1.092 201 S CB 1.231 64.462 63.200 0.051 0.000 0.998 201 S HN 0.282 nan 8.310 nan 0.000 0.478 202 V N 2.977 122.962 119.914 0.119 0.000 2.384 202 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 202 V C 0.149 176.281 176.094 0.063 0.000 1.020 202 V CA -0.799 61.556 62.300 0.092 0.000 0.850 202 V CB 1.225 33.146 31.823 0.164 0.000 0.987 202 V HN 0.944 nan 8.190 nan 0.000 0.436 203 A N 4.352 127.190 122.820 0.031 0.000 2.292 203 A HA 0.724 5.044 4.320 -0.000 0.000 0.319 203 A C -0.108 177.510 177.584 0.056 0.000 1.206 203 A CA -0.690 51.373 52.037 0.043 0.000 0.835 203 A CB 0.776 19.803 19.000 0.044 0.000 1.164 203 A HN 0.879 nan 8.150 nan 0.000 0.505 204 K N 2.579 123.020 120.400 0.068 0.000 2.263 204 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 204 K C -1.353 175.313 176.600 0.111 0.000 1.089 204 K CA -0.055 56.279 56.287 0.079 0.000 0.907 204 K CB 0.620 33.155 32.500 0.059 0.000 1.148 204 K HN 0.308 nan 8.250 nan 0.000 0.470 205 V N 5.037 125.056 119.914 0.176 0.000 2.417 205 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 205 V C 0.508 176.756 176.094 0.257 0.000 1.024 205 V CA -0.387 62.056 62.300 0.238 0.000 0.861 205 V CB 0.715 32.779 31.823 0.400 0.000 0.985 205 V HN 1.141 nan 8.190 nan 0.000 0.436 206 D N 3.488 123.985 120.400 0.163 0.000 4.134 206 D HA -0.313 4.327 4.640 -0.000 0.000 0.141 206 D C 1.491 177.804 176.300 0.021 0.000 0.779 206 D CA 2.434 56.501 54.000 0.112 0.000 1.126 206 D CB -0.313 40.607 40.800 0.199 0.000 0.523 206 D HN 0.796 nan 8.370 nan 0.000 0.513 207 K N -0.650 119.680 120.400 -0.117 0.000 2.358 207 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 207 K C 0.082 176.485 176.600 -0.328 0.000 1.030 207 K CA -0.199 55.925 56.287 -0.272 0.000 1.097 207 K CB 0.258 32.518 32.500 -0.400 0.000 0.862 207 K HN 0.394 nan 8.250 nan 0.000 0.534 208 Y N 1.447 121.787 120.300 0.068 0.000 2.376 208 Y HA 0.428 4.978 4.550 -0.000 0.000 0.325 208 Y C 0.106 175.992 175.900 -0.023 0.000 1.199 208 Y CA -1.165 56.945 58.100 0.016 0.000 1.206 208 Y CB 1.158 39.630 38.460 0.020 0.000 1.229 208 Y HN -0.168 nan 8.280 nan 0.000 0.480 209 L N 2.455 123.731 121.223 0.088 0.000 2.329 209 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 209 L C -1.099 175.723 176.870 -0.079 0.000 1.014 209 L CA -1.020 53.830 54.840 0.016 0.000 0.814 209 L CB 1.708 43.780 42.059 0.021 0.000 1.257 209 L HN 0.332 nan 8.230 nan 0.000 0.424 210 V N 3.380 123.235 119.914 -0.099 0.000 2.569 210 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 210 V C -0.162 175.855 176.094 -0.128 0.000 1.044 210 V CA -0.649 61.537 62.300 -0.190 0.000 0.874 210 V CB 2.464 34.118 31.823 -0.282 0.000 1.002 210 V HN 0.404 nan 8.190 nan 0.000 0.424 211 V N 3.970 123.789 119.914 -0.157 0.000 2.530 211 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 211 V C 0.392 176.280 176.094 -0.343 0.000 1.048 211 V CA 0.047 62.231 62.300 -0.193 0.000 0.997 211 V CB 1.069 32.789 31.823 -0.171 0.000 0.987 211 V HN 1.143 nan 8.190 nan 0.000 0.477 212 D N 4.256 124.420 120.400 -0.393 0.000 3.357 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 212 D C -2.342 173.826 176.300 -0.219 0.000 1.126 212 D CA -0.084 53.655 54.000 -0.435 0.000 0.984 212 D CB 0.012 40.245 40.800 -0.946 0.000 0.925 212 D HN 0.413 nan 8.370 nan 0.000 0.414 213 P HA 0.156 nan 4.420 nan 0.000 0.276 213 P C 0.005 177.290 177.300 -0.025 0.000 1.230 213 P CA -0.183 62.894 63.100 -0.038 0.000 0.776 213 P CB 0.831 32.535 31.700 0.007 0.000 0.888 214 D N 2.605 123.004 120.400 -0.001 0.000 2.478 214 D HA 0.008 4.648 4.640 -0.000 0.000 0.274 214 D C 1.269 177.582 176.300 0.020 0.000 1.234 214 D CA -0.500 53.499 54.000 -0.001 0.000 1.069 214 D CB -0.252 40.548 40.800 0.000 0.000 1.113 214 D HN 0.068 nan 8.370 nan 0.000 0.571 215 L N 0.000 121.230 121.223 0.010 0.000 1.994 215 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 215 L C 1.618 178.496 176.870 0.013 0.000 1.071 215 L CA 1.941 56.788 54.840 0.012 0.000 0.745 215 L CB -0.999 41.030 42.059 -0.051 0.000 0.892 215 L HN 0.382 nan 8.230 nan 0.000 0.431 216 D N -0.459 119.947 120.400 0.010 0.000 2.092 216 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 216 D C 2.024 178.344 176.300 0.033 0.000 0.994 216 D CA 1.633 55.642 54.000 0.014 0.000 0.828 216 D CB 0.025 40.827 40.800 0.004 0.000 0.963 216 D HN 0.497 nan 8.370 nan 0.000 0.450 217 E N 0.663 120.898 120.200 0.058 0.000 2.118 217 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 217 E C 2.070 178.725 176.600 0.091 0.000 0.992 217 E CA 0.776 57.239 56.400 0.105 0.000 0.804 217 E CB 0.027 29.818 29.700 0.152 0.000 0.741 217 E HN 0.381 nan 8.360 nan 0.000 0.458 218 E N 0.206 120.450 120.200 0.073 0.000 2.072 218 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 218 E C 2.199 178.840 176.600 0.068 0.000 0.985 218 E CA 1.335 57.781 56.400 0.076 0.000 0.801 218 E CB -0.018 29.741 29.700 0.098 0.000 0.750 218 E HN 0.222 nan 8.360 nan 0.000 0.452 219 S N 0.887 116.621 115.700 0.056 0.000 2.507 219 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 219 S C 1.946 176.571 174.600 0.040 0.000 0.988 219 S CA 0.842 59.069 58.200 0.046 0.000 0.944 219 S CB -0.529 62.694 63.200 0.038 0.000 0.762 219 S HN 0.427 nan 8.310 nan 0.000 0.526 220 I N -1.333 119.263 120.570 0.045 0.000 4.139 220 I HA 0.395 4.565 4.170 -0.000 0.000 0.335 220 I C 0.732 176.886 176.117 0.062 0.000 1.327 220 I CA -0.832 60.493 61.300 0.041 0.000 1.112 220 I CB -0.009 38.002 38.000 0.019 0.000 1.058 220 I HN 0.231 nan 8.210 nan 0.000 0.396 221 M N 0.791 120.437 119.600 0.077 0.000 2.245 221 M HA 0.243 4.723 4.480 -0.000 0.000 0.330 221 M C -0.020 176.319 176.300 0.065 0.000 1.098 221 M CA 0.411 55.763 55.300 0.087 0.000 1.172 221 M CB 0.759 33.411 32.600 0.087 0.000 1.467 221 M HN -0.084 nan 8.290 nan 0.000 0.454 222 D N 2.128 122.566 120.400 0.064 0.000 2.091 222 D HA 0.238 4.878 4.640 -0.000 0.000 0.199 222 D C 0.388 176.711 176.300 0.038 0.000 0.980 222 D CA 1.687 55.715 54.000 0.046 0.000 0.831 222 D CB 0.078 40.904 40.800 0.043 0.000 0.987 222 D HN 0.751 nan 8.370 nan 0.000 0.460 223 A N -0.733 122.111 122.820 0.041 0.000 2.601 223 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 223 A C -1.326 176.278 177.584 0.034 0.000 1.075 223 A CA -0.852 51.203 52.037 0.031 0.000 0.671 223 A CB 1.549 20.561 19.000 0.021 0.000 1.277 223 A HN 0.053 nan 8.150 nan 0.000 0.417 224 K N 0.340 120.753 120.400 0.022 0.000 2.395 224 K HA 0.882 5.202 4.320 -0.000 0.000 0.247 224 K C -1.492 175.100 176.600 -0.013 0.000 0.973 224 K CA -0.637 55.661 56.287 0.019 0.000 0.828 224 K CB 2.293 34.806 32.500 0.023 0.000 1.272 224 K HN 0.814 nan 8.250 nan 0.000 0.439 225 I N 1.204 121.762 120.570 -0.021 0.000 2.582 225 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 225 I C -1.545 174.453 176.117 -0.199 0.000 1.066 225 I CA -0.484 60.734 61.300 -0.137 0.000 1.053 225 I CB 2.422 40.343 38.000 -0.132 0.000 1.241 225 I HN 0.820 nan 8.210 nan 0.000 0.421 226 S N 6.677 122.165 115.700 -0.353 0.000 2.473 226 S HA 0.643 5.113 4.470 -0.000 0.000 0.307 226 S C -1.022 173.292 174.600 -0.477 0.000 1.094 226 S CA -0.372 57.684 58.200 -0.240 0.000 1.070 226 S CB 1.148 64.283 63.200 -0.110 0.000 1.019 226 S HN 0.378 nan 8.310 nan 0.000 0.480 227 F N 1.241 121.175 119.950 -0.026 0.000 2.467 227 F HA 0.472 4.999 4.527 -0.000 0.000 0.336 227 F C 0.634 176.286 175.800 -0.246 0.000 1.123 227 F CA -0.593 57.298 58.000 -0.181 0.000 0.964 227 F CB 1.760 40.645 39.000 -0.193 0.000 1.136 227 F HN 0.366 nan 8.300 nan 0.000 0.447 228 S N 2.715 118.304 115.700 -0.185 0.000 2.489 228 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 228 S C -1.299 173.115 174.600 -0.310 0.000 1.151 228 S CA -0.557 57.564 58.200 -0.132 0.000 1.082 228 S CB 0.574 63.739 63.200 -0.058 0.000 1.019 228 S HN 0.442 nan 8.310 nan 0.000 0.492 229 Y N 0.736 121.076 120.300 0.067 0.000 2.442 229 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 229 Y C 0.945 176.835 175.900 -0.018 0.000 0.976 229 Y CA -0.961 57.152 58.100 0.022 0.000 1.040 229 Y CB 1.697 40.162 38.460 0.008 0.000 1.228 229 Y HN 0.664 nan 8.280 nan 0.000 0.451 230 T N -0.859 113.743 114.554 0.080 0.000 2.874 230 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 230 T C -2.120 172.496 174.700 -0.139 0.000 0.994 230 T CA -2.025 59.990 62.100 -0.142 0.000 1.015 230 T CB 1.493 70.122 68.868 -0.399 0.000 1.028 230 T HN 0.309 nan 8.240 nan 0.000 0.523 231 P HA -0.096 nan 4.420 nan 0.000 0.216 231 P C 0.772 177.998 177.300 -0.123 0.000 1.150 231 P CA 1.222 64.237 63.100 -0.141 0.000 0.843 231 P CB -0.114 31.510 31.700 -0.127 0.000 0.787 232 D N -0.994 119.315 120.400 -0.151 0.000 2.434 232 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 232 D C 0.152 176.416 176.300 -0.060 0.000 1.166 232 D CA -0.580 53.364 54.000 -0.093 0.000 0.830 232 D CB -0.766 39.989 40.800 -0.076 0.000 0.960 232 D HN -0.115 nan 8.370 nan 0.000 0.497 233 L N -0.830 120.370 121.223 -0.038 0.000 3.598 233 L HA -0.223 4.117 4.340 -0.000 0.000 0.422 233 L C 0.061 177.008 176.870 0.128 0.000 1.262 233 L CA 0.481 55.340 54.840 0.032 0.000 0.889 233 L CB -2.153 39.852 42.059 -0.089 0.000 1.857 233 L HN 0.292 nan 8.230 nan 0.000 0.858 234 K N 0.372 120.833 120.400 0.101 0.000 2.201 234 K HA 0.558 4.878 4.320 -0.000 0.000 0.278 234 K C 0.468 177.135 176.600 0.113 0.000 1.027 234 K CA -0.712 55.627 56.287 0.087 0.000 0.909 234 K CB 0.648 33.162 32.500 0.023 0.000 1.062 234 K HN 0.240 nan 8.250 nan 0.000 0.465 235 I N 4.056 124.667 120.570 0.068 0.000 2.618 235 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 235 I C 0.714 176.795 176.117 -0.060 0.000 1.146 235 I CA 0.049 61.292 61.300 -0.096 0.000 1.425 235 I CB 1.012 38.983 38.000 -0.048 0.000 1.383 235 I HN 0.420 nan 8.210 nan 0.000 0.562 236 V N 5.076 124.930 119.914 -0.100 0.000 3.337 236 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 236 V C 0.247 176.317 176.094 -0.039 0.000 1.505 236 V CA 0.419 62.700 62.300 -0.033 0.000 1.072 236 V CB 0.658 32.489 31.823 0.013 0.000 0.929 236 V HN 0.972 nan 8.190 nan 0.000 0.455 237 G N 0.709 109.462 108.800 -0.078 0.000 2.433 237 G HA2 0.466 4.426 3.960 -0.000 0.000 0.306 237 G HA3 0.466 4.426 3.960 -0.000 0.000 0.306 237 G C -1.609 173.209 174.900 -0.135 0.000 1.627 237 G CA -0.496 44.556 45.100 -0.079 0.000 0.893 237 G HN 0.089 nan 8.290 nan 0.000 0.648 238 I N 0.552 121.029 120.570 -0.156 0.000 2.619 238 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 238 I C -0.673 175.305 176.117 -0.232 0.000 1.100 238 I CA -0.885 60.240 61.300 -0.290 0.000 1.043 238 I CB 2.696 40.527 38.000 -0.282 0.000 1.239 238 I HN 0.441 nan 8.210 nan 0.000 0.420 239 Q N 5.477 125.108 119.800 -0.281 0.000 2.350 239 Q HA 0.290 4.630 4.340 -0.000 0.000 0.255 239 Q C -1.108 174.785 176.000 -0.178 0.000 0.951 239 Q CA -0.594 55.102 55.803 -0.178 0.000 0.751 239 Q CB 1.669 30.336 28.738 -0.118 0.000 1.296 239 Q HN 0.479 nan 8.270 nan 0.000 0.453 240 K N 1.819 122.136 120.400 -0.137 0.000 2.270 240 K HA 0.556 4.876 4.320 -0.000 0.000 0.276 240 K C -0.933 175.633 176.600 -0.057 0.000 1.023 240 K CA 0.082 56.313 56.287 -0.093 0.000 0.955 240 K CB 0.892 33.353 32.500 -0.065 0.000 0.975 240 K HN 0.596 nan 8.250 nan 0.000 0.471 241 S N 0.686 116.364 115.700 -0.036 0.000 2.536 241 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 241 S C -1.354 173.246 174.600 0.000 0.000 1.134 241 S CA 0.212 58.403 58.200 -0.016 0.000 0.897 241 S CB 1.601 64.794 63.200 -0.013 0.000 1.094 241 S HN 1.069 nan 8.310 nan 0.000 0.473 242 G N 2.818 111.622 108.800 0.006 0.000 2.515 242 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 242 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 242 G C 0.077 174.984 174.900 0.010 0.000 1.274 242 G CA -0.017 45.092 45.100 0.015 0.000 0.874 242 G HN 0.765 nan 8.290 nan 0.000 0.631 243 K N 0.114 120.522 120.400 0.013 0.000 2.439 243 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 243 K C 1.034 177.640 176.600 0.010 0.000 1.041 243 K CA 1.349 57.642 56.287 0.010 0.000 0.970 243 K CB 0.112 32.619 32.500 0.011 0.000 0.773 243 K HN 1.157 nan 8.250 nan 0.000 0.479 244 G N 0.697 109.505 108.800 0.014 0.000 2.705 244 G HA2 0.392 4.352 3.960 -0.000 0.000 0.299 244 G HA3 0.392 4.352 3.960 -0.000 0.000 0.299 244 G C -0.800 174.107 174.900 0.012 0.000 1.315 244 G CA -0.534 44.575 45.100 0.015 0.000 1.045 244 G HN 0.335 nan 8.290 nan 0.000 0.517 245 S N -1.637 114.070 115.700 0.013 0.000 2.786 245 S HA 0.834 5.304 4.470 -0.000 0.000 0.307 245 S C -0.399 174.210 174.600 0.015 0.000 1.121 245 S CA -0.756 57.451 58.200 0.011 0.000 0.975 245 S CB 1.862 65.067 63.200 0.008 0.000 1.220 245 S HN 0.637 nan 8.310 nan 0.000 0.550 246 M N 1.876 121.485 119.600 0.015 0.000 2.365 246 M HA 0.360 4.840 4.480 -0.000 0.000 0.287 246 M C -0.455 175.856 176.300 0.019 0.000 1.154 246 M CA -0.350 54.962 55.300 0.020 0.000 0.941 246 M CB 2.359 34.976 32.600 0.027 0.000 1.704 246 M HN 1.067 nan 8.290 nan 0.000 0.479 247 S N 2.960 118.670 115.700 0.017 0.000 2.608 247 S HA 0.347 4.817 4.470 -0.000 0.000 0.261 247 S C 0.925 175.538 174.600 0.021 0.000 1.314 247 S CA -0.518 57.691 58.200 0.014 0.000 0.992 247 S CB 0.638 63.841 63.200 0.006 0.000 0.935 247 S HN 0.773 nan 8.310 nan 0.000 0.564 248 L N 0.874 122.108 121.223 0.018 0.000 2.017 248 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 248 L C 2.981 179.867 176.870 0.026 0.000 1.073 248 L CA 1.600 56.453 54.840 0.023 0.000 0.745 248 L CB -0.746 41.323 42.059 0.017 0.000 0.894 248 L HN 0.731 nan 8.230 nan 0.000 0.432 249 Q N -0.417 119.393 119.800 0.017 0.000 2.224 249 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 249 Q C 1.819 177.830 176.000 0.019 0.000 0.970 249 Q CA 1.118 56.929 55.803 0.013 0.000 0.865 249 Q CB -0.128 28.612 28.738 0.004 0.000 0.922 249 Q HN 0.410 nan 8.270 nan 0.000 0.445 250 D N 0.765 121.178 120.400 0.022 0.000 2.106 250 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 250 D C 1.814 178.150 176.300 0.060 0.000 0.997 250 D CA 1.157 55.177 54.000 0.032 0.000 0.834 250 D CB -0.087 40.732 40.800 0.031 0.000 0.956 250 D HN 0.268 nan 8.370 nan 0.000 0.448 251 I N 0.867 121.483 120.570 0.076 0.000 2.226 251 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 251 I C 2.249 178.434 176.117 0.113 0.000 1.100 251 I CA 0.888 62.268 61.300 0.134 0.000 1.374 251 I CB -0.146 37.931 38.000 0.128 0.000 1.057 251 I HN -0.066 nan 8.210 nan 0.000 0.413 252 D N 0.873 121.308 120.400 0.059 0.000 2.103 252 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 252 D C 2.183 178.477 176.300 -0.011 0.000 0.997 252 D CA 1.803 55.816 54.000 0.021 0.000 0.833 252 D CB -0.095 40.713 40.800 0.013 0.000 0.961 252 D HN 0.362 nan 8.370 nan 0.000 0.447 253 Q N -0.128 119.671 119.800 -0.002 0.000 2.124 253 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 253 Q C 2.262 178.245 176.000 -0.027 0.000 0.977 253 Q CA 1.417 57.210 55.803 -0.017 0.000 0.850 253 Q CB -0.168 28.567 28.738 -0.004 0.000 0.901 253 Q HN 0.316 nan 8.270 nan 0.000 0.429 254 A N 1.653 124.482 122.820 0.015 0.000 1.873 254 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 254 A C 2.017 179.520 177.584 -0.136 0.000 1.193 254 A CA 2.005 54.077 52.037 0.057 0.000 0.629 254 A CB -0.664 18.473 19.000 0.227 0.000 0.826 254 A HN 0.477 nan 8.150 nan 0.000 0.447 255 E N 0.384 120.356 120.200 -0.379 0.000 2.077 255 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 255 E C 1.640 178.010 176.600 -0.384 0.000 0.989 255 E CA 1.844 57.705 56.400 -0.899 0.000 0.800 255 E CB -0.568 28.663 29.700 -0.783 0.000 0.746 255 E HN 0.479 nan 8.360 nan 0.000 0.452 256 N N -0.105 118.472 118.700 -0.204 0.000 2.036 256 N HA -0.144 4.596 4.740 -0.000 0.000 0.195 256 N C 1.686 177.121 175.510 -0.124 0.000 1.037 256 N CA 2.387 55.358 53.050 -0.131 0.000 0.855 256 N CB -0.833 37.605 38.487 -0.082 0.000 1.033 256 N HN 0.396 nan 8.380 nan 0.000 0.423 257 T N 0.438 114.933 114.554 -0.099 0.000 2.701 257 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 257 T C 1.956 176.620 174.700 -0.060 0.000 1.040 257 T CA 1.460 63.522 62.100 -0.064 0.000 1.147 257 T CB -0.687 68.162 68.868 -0.032 0.000 0.865 257 T HN 0.336 nan 8.240 nan 0.000 0.426 258 A N 1.716 124.503 122.820 -0.055 0.000 1.927 258 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 258 A C 2.322 179.872 177.584 -0.056 0.000 1.185 258 A CA 2.259 54.327 52.037 0.052 0.000 0.639 258 A CB -0.675 18.382 19.000 0.096 0.000 0.820 258 A HN 0.442 nan 8.150 nan 0.000 0.451 259 R N -0.023 120.323 120.500 -0.256 0.000 2.057 259 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 259 R C 2.407 178.475 176.300 -0.386 0.000 1.136 259 R CA 1.758 57.487 56.100 -0.618 0.000 0.952 259 R CB -0.292 29.723 30.300 -0.474 0.000 0.848 259 R HN 0.639 nan 8.270 nan 0.000 0.430 260 S N -1.205 114.366 115.700 -0.215 0.000 2.555 260 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 260 S C 1.376 175.916 174.600 -0.100 0.000 0.978 260 S CA 1.132 59.245 58.200 -0.145 0.000 0.934 260 S CB 0.183 63.322 63.200 -0.100 0.000 0.766 260 S HN 0.297 nan 8.310 nan 0.000 0.533 261 T N 2.053 116.559 114.554 -0.080 0.000 2.939 261 T HA 0.321 4.671 4.350 -0.000 0.000 0.254 261 T C 2.280 176.954 174.700 -0.043 0.000 1.041 261 T CA 0.731 62.830 62.100 -0.002 0.000 1.142 261 T CB -0.632 68.302 68.868 0.111 0.000 0.874 261 T HN 0.550 nan 8.240 nan 0.000 0.452 262 A N 1.777 124.528 122.820 -0.115 0.000 1.927 262 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 262 A C 2.515 180.017 177.584 -0.138 0.000 1.185 262 A CA 1.970 53.924 52.037 -0.139 0.000 0.639 262 A CB -1.326 17.457 19.000 -0.361 0.000 0.820 262 A HN 0.362 nan 8.150 nan 0.000 0.451 263 V N -0.054 119.764 119.914 -0.160 0.000 2.252 263 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 263 V C 2.403 178.443 176.094 -0.091 0.000 1.056 263 V CA 2.589 64.816 62.300 -0.121 0.000 1.022 263 V CB -0.970 30.785 31.823 -0.114 0.000 0.641 263 V HN 0.584 nan 8.190 nan 0.000 0.445 264 K N -0.142 120.210 120.400 -0.079 0.000 2.026 264 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 264 K C 2.121 178.668 176.600 -0.088 0.000 1.048 264 K CA 1.554 57.802 56.287 -0.065 0.000 0.929 264 K CB -0.464 32.014 32.500 -0.038 0.000 0.713 264 K HN 0.276 nan 8.250 nan 0.000 0.439 265 L N 1.210 122.355 121.223 -0.130 0.000 2.056 265 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 265 L C 1.931 178.722 176.870 -0.131 0.000 1.078 265 L CA 1.398 56.116 54.840 -0.203 0.000 0.749 265 L CB -0.248 41.605 42.059 -0.343 0.000 0.901 265 L HN 0.146 nan 8.230 nan 0.000 0.433 266 L N -0.753 120.410 121.223 -0.099 0.000 2.042 266 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 266 L C 2.545 179.375 176.870 -0.067 0.000 1.076 266 L CA 1.550 56.346 54.840 -0.072 0.000 0.749 266 L CB -0.462 41.560 42.059 -0.062 0.000 0.893 266 L HN 0.357 nan 8.230 nan 0.000 0.432 267 E N -0.623 119.537 120.200 -0.066 0.000 2.110 267 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 267 E C 2.042 178.610 176.600 -0.053 0.000 0.988 267 E CA 1.092 57.458 56.400 -0.058 0.000 0.804 267 E CB 0.031 29.698 29.700 -0.055 0.000 0.745 267 E HN 0.469 nan 8.360 nan 0.000 0.458 268 E N 0.454 120.626 120.200 -0.047 0.000 2.112 268 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 268 E C 2.159 178.795 176.600 0.060 0.000 0.979 268 E CA 0.182 56.574 56.400 -0.013 0.000 0.814 268 E CB 0.118 29.813 29.700 -0.008 0.000 0.762 268 E HN 0.082 nan 8.360 nan 0.000 0.460 269 L N 1.680 122.912 121.223 0.014 0.000 2.046 269 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 269 L C 1.902 178.766 176.870 -0.010 0.000 1.077 269 L CA 1.860 56.709 54.840 0.015 0.000 0.747 269 L CB -0.202 41.823 42.059 -0.057 0.000 0.896 269 L HN -0.082 nan 8.230 nan 0.000 0.432 270 K N -0.510 119.855 120.400 -0.057 0.000 2.148 270 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 270 K C 2.110 178.669 176.600 -0.069 0.000 1.050 270 K CA 1.481 57.714 56.287 -0.090 0.000 0.942 270 K CB -0.110 32.340 32.500 -0.084 0.000 0.724 270 K HN 0.337 nan 8.250 nan 0.000 0.446 271 K N -0.082 120.276 120.400 -0.070 0.000 2.057 271 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 271 K C 1.937 178.450 176.600 -0.144 0.000 1.049 271 K CA 1.531 57.746 56.287 -0.120 0.000 0.931 271 K CB -0.168 32.230 32.500 -0.171 0.000 0.714 271 K HN 0.270 nan 8.250 nan 0.000 0.440 272 H N 0.112 119.148 119.070 -0.057 0.000 2.423 272 H HA -0.007 4.549 4.556 -0.000 0.000 0.297 272 H C 1.684 176.985 175.328 -0.045 0.000 1.075 272 H CA 1.136 57.158 56.048 -0.044 0.000 1.342 272 H CB 0.129 29.864 29.762 -0.045 0.000 1.395 272 H HN 0.046 nan 8.280 nan 0.000 0.530 273 L N -0.863 120.380 121.223 0.033 0.000 2.446 273 L HA 0.204 4.544 4.340 -0.000 0.000 0.219 273 L C 1.081 177.937 176.870 -0.023 0.000 1.116 273 L CA 0.221 55.047 54.840 -0.022 0.000 0.844 273 L CB -0.159 41.808 42.059 -0.154 0.000 0.970 273 L HN 0.458 nan 8.230 nan 0.000 0.457 274 G N 0.000 108.780 108.800 -0.034 0.000 5.446 274 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 274 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925