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 2c37_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 S N 2.880 118.579 115.700 -0.002 0.000 2.456 2 S HA 0.955 5.423 4.470 -0.003 0.000 0.316 2 S C -0.985 173.613 174.600 -0.003 0.000 1.089 2 S CA -0.048 58.150 58.200 -0.003 0.000 1.101 2 S CB 0.686 63.884 63.200 -0.003 0.000 0.995 2 S HN 0.812 nan 8.310 nan 0.000 0.468 3 S N 3.140 118.838 115.700 -0.004 0.000 2.568 3 S HA 0.559 5.027 4.470 -0.003 0.000 0.293 3 S C -0.457 174.139 174.600 -0.006 0.000 1.089 3 S CA -0.934 57.263 58.200 -0.005 0.000 0.945 3 S CB 1.036 64.234 63.200 -0.005 0.000 1.077 3 S HN 0.635 nan 8.310 nan 0.000 0.485 4 T N 4.148 118.698 114.554 -0.006 0.000 2.831 4 T HA 0.200 4.548 4.350 -0.003 0.000 0.291 4 T C -2.178 172.516 174.700 -0.010 0.000 0.981 4 T CA -0.379 61.717 62.100 -0.008 0.000 1.174 4 T CB -0.726 68.138 68.868 -0.007 0.000 0.929 4 T HN 0.514 nan 8.240 nan 0.000 0.532 5 P HA 0.103 nan 4.420 nan 0.000 0.266 5 P C 0.709 177.998 177.300 -0.019 0.000 1.215 5 P CA -0.164 62.925 63.100 -0.018 0.000 0.763 5 P CB 0.728 32.413 31.700 -0.024 0.000 0.806 6 S N 2.541 118.231 115.700 -0.017 0.000 2.496 6 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 6 S C 1.282 175.870 174.600 -0.020 0.000 0.996 6 S CA 0.552 58.743 58.200 -0.016 0.000 0.927 6 S CB -0.858 62.334 63.200 -0.013 0.000 0.774 6 S HN 0.504 nan 8.310 nan 0.000 0.524 7 N N 1.407 120.092 118.700 -0.025 0.000 2.457 7 N HA 0.074 4.812 4.740 -0.003 0.000 0.180 7 N C 0.834 176.322 175.510 -0.037 0.000 1.050 7 N CA 0.744 53.775 53.050 -0.031 0.000 0.906 7 N CB -1.325 37.140 38.487 -0.037 0.000 0.968 7 N HN 0.625 nan 8.380 nan 0.000 0.445 8 Q N 0.903 120.681 119.800 -0.036 0.000 2.859 8 Q HA -0.075 4.263 4.340 -0.003 0.000 0.364 8 Q C -0.084 175.896 176.000 -0.033 0.000 1.067 8 Q CA 0.611 56.391 55.803 -0.038 0.000 1.162 8 Q CB -0.668 28.053 28.738 -0.028 0.000 1.023 8 Q HN 0.432 nan 8.270 nan 0.000 0.415 9 N N 1.070 119.747 118.700 -0.039 0.000 3.111 9 N HA 0.278 5.016 4.740 -0.003 0.000 0.302 9 N C 0.519 176.015 175.510 -0.023 0.000 1.317 9 N CA 0.575 53.606 53.050 -0.031 0.000 1.151 9 N CB -0.878 37.587 38.487 -0.036 0.000 1.456 9 N HN 1.037 nan 8.380 nan 0.000 0.547 10 I N 0.578 121.136 120.570 -0.019 0.000 3.398 10 I HA -0.164 4.004 4.170 -0.003 0.000 0.341 10 I C 0.732 176.841 176.117 -0.014 0.000 1.242 10 I CA 0.617 61.908 61.300 -0.015 0.000 1.442 10 I CB -1.093 36.899 38.000 -0.013 0.000 1.342 10 I HN 0.397 nan 8.210 nan 0.000 0.488 11 I N 8.299 128.861 120.570 -0.014 0.000 2.312 11 I HA 0.609 4.777 4.170 -0.003 0.000 0.290 11 I C -1.830 174.277 176.117 -0.017 0.000 1.008 11 I CA -2.137 59.154 61.300 -0.015 0.000 1.226 11 I CB 1.418 39.409 38.000 -0.015 0.000 1.371 11 I HN 0.664 nan 8.210 nan 0.000 0.468 12 P HA 0.085 nan 4.420 nan 0.000 0.266 12 P C 0.853 178.141 177.300 -0.020 0.000 1.193 12 P CA 0.005 63.095 63.100 -0.017 0.000 0.770 12 P CB 0.572 32.262 31.700 -0.016 0.000 0.836 13 I N 1.363 121.923 120.570 -0.018 0.000 2.194 13 I HA -0.302 3.866 4.170 -0.003 0.000 0.246 13 I C 1.767 177.869 176.117 -0.025 0.000 1.093 13 I CA 1.498 62.786 61.300 -0.019 0.000 1.355 13 I CB -0.754 37.238 38.000 -0.014 0.000 1.046 13 I HN 0.302 nan 8.210 nan 0.000 0.413 14 I N 0.926 121.482 120.570 -0.023 0.000 2.208 14 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 14 I C 2.546 178.641 176.117 -0.036 0.000 1.097 14 I CA 1.741 63.026 61.300 -0.026 0.000 1.363 14 I CB -0.705 37.282 38.000 -0.021 0.000 1.051 14 I HN 0.153 nan 8.210 nan 0.000 0.413 15 K N 1.024 121.401 120.400 -0.037 0.000 2.155 15 K HA -0.176 4.142 4.320 -0.003 0.000 0.203 15 K C 2.258 178.816 176.600 -0.070 0.000 1.052 15 K CA 1.090 57.348 56.287 -0.047 0.000 0.948 15 K CB -0.010 32.467 32.500 -0.038 0.000 0.728 15 K HN 0.182 nan 8.250 nan 0.000 0.448 16 K N 1.001 121.363 120.400 -0.064 0.000 2.026 16 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 16 K C 1.647 178.181 176.600 -0.110 0.000 1.048 16 K CA 1.822 58.058 56.287 -0.084 0.000 0.929 16 K CB 0.026 32.495 32.500 -0.052 0.000 0.713 16 K HN 0.214 nan 8.250 nan 0.000 0.439 17 E N 0.106 120.260 120.200 -0.076 0.000 2.118 17 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 17 E C 2.118 178.659 176.600 -0.098 0.000 0.992 17 E CA 1.181 57.538 56.400 -0.071 0.000 0.804 17 E CB -0.025 29.651 29.700 -0.040 0.000 0.741 17 E HN 0.198 nan 8.360 nan 0.000 0.458 18 S N 0.596 116.239 115.700 -0.095 0.000 2.359 18 S HA -0.198 4.270 4.470 -0.003 0.000 0.223 18 S C 1.973 176.474 174.600 -0.165 0.000 1.039 18 S CA 1.180 59.319 58.200 -0.102 0.000 1.042 18 S CB -0.202 62.950 63.200 -0.080 0.000 0.915 18 S HN 0.200 nan 8.310 nan 0.000 0.439 19 I N 0.657 121.085 120.570 -0.237 0.000 2.252 19 I HA -0.119 4.049 4.170 -0.003 0.000 0.245 19 I C 2.142 177.835 176.117 -0.706 0.000 1.102 19 I CA 0.707 61.752 61.300 -0.425 0.000 1.385 19 I CB -0.419 37.324 38.000 -0.429 0.000 1.064 19 I HN 0.142 nan 8.210 nan 0.000 0.414 20 V N 0.251 119.853 119.914 -0.520 0.000 2.295 20 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 20 V C 2.542 178.489 176.094 -0.245 0.000 1.049 20 V CA 2.203 64.257 62.300 -0.409 0.000 1.024 20 V CB -0.731 31.030 31.823 -0.104 0.000 0.648 20 V HN 0.385 nan 8.190 nan 0.000 0.447 21 S N 0.047 115.656 115.700 -0.152 0.000 2.407 21 S HA -0.199 4.269 4.470 -0.003 0.000 0.235 21 S C 1.846 176.397 174.600 -0.081 0.000 1.036 21 S CA 1.674 59.826 58.200 -0.079 0.000 1.013 21 S CB -0.399 62.766 63.200 -0.059 0.000 0.820 21 S HN 0.483 nan 8.310 nan 0.000 0.476 22 L N -0.374 120.778 121.223 -0.119 0.000 2.131 22 L HA 0.005 4.343 4.340 -0.003 0.000 0.206 22 L C 2.100 179.002 176.870 0.053 0.000 1.087 22 L CA 0.802 55.624 54.840 -0.030 0.000 0.767 22 L CB -0.437 41.614 42.059 -0.014 0.000 0.917 22 L HN 0.244 nan 8.230 nan 0.000 0.441 23 F N 0.562 120.324 119.950 -0.314 0.000 2.171 23 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 23 F C 2.601 177.987 175.800 -0.690 0.000 1.090 23 F CA 1.073 58.729 58.000 -0.573 0.000 1.293 23 F CB -0.839 37.606 39.000 -0.926 0.000 1.013 23 F HN 0.229 nan 8.300 nan 0.000 0.486 24 E N 0.377 120.391 120.200 -0.310 0.000 2.209 24 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 24 E C 1.441 178.045 176.600 0.007 0.000 0.993 24 E CA 0.951 57.320 56.400 -0.051 0.000 0.819 24 E CB 0.127 29.873 29.700 0.077 0.000 0.745 24 E HN 0.183 nan 8.360 nan 0.000 0.477 25 K N -0.735 119.655 120.400 -0.017 0.000 2.404 25 K HA 0.094 4.413 4.320 -0.003 0.000 0.194 25 K C 0.782 177.376 176.600 -0.009 0.000 1.023 25 K CA 0.685 56.973 56.287 0.001 0.000 1.094 25 K CB 0.830 33.332 32.500 0.003 0.000 0.841 25 K HN 0.227 nan 8.250 nan 0.000 0.523 26 G N 2.335 111.112 108.800 -0.039 0.000 2.256 26 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.272 26 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.272 26 G C -0.154 174.716 174.900 -0.050 0.000 1.076 26 G CA 0.443 45.507 45.100 -0.060 0.000 0.882 26 G HN 0.398 nan 8.290 nan 0.000 0.497 27 I N -1.632 118.929 120.570 -0.015 0.000 3.004 27 I HA 0.727 4.895 4.170 -0.003 0.000 0.305 27 I C -0.219 175.958 176.117 0.100 0.000 1.312 27 I CA -1.506 59.800 61.300 0.011 0.000 0.992 27 I CB 1.403 39.411 38.000 0.013 0.000 1.282 27 I HN 0.193 nan 8.210 nan 0.000 0.449 28 R N 3.490 124.043 120.500 0.088 0.000 2.923 28 R HA 0.448 4.786 4.340 -0.003 0.000 0.252 28 R C 0.280 176.636 176.300 0.094 0.000 1.130 28 R CA -0.758 55.448 56.100 0.177 0.000 1.043 28 R CB 0.933 31.321 30.300 0.147 0.000 1.205 28 R HN 0.597 nan 8.270 nan 0.000 0.495 29 Q N 0.959 120.810 119.800 0.086 0.000 2.077 29 Q HA -0.231 4.107 4.340 -0.003 0.000 0.206 29 Q C 1.121 177.140 176.000 0.031 0.000 0.989 29 Q CA 2.260 58.086 55.803 0.038 0.000 0.853 29 Q CB -0.163 28.591 28.738 0.027 0.000 0.907 29 Q HN 0.627 nan 8.270 nan 0.000 0.418 30 D N -1.370 119.051 120.400 0.036 0.000 2.371 30 D HA -0.005 4.633 4.640 -0.003 0.000 0.221 30 D C 1.118 177.431 176.300 0.021 0.000 0.986 30 D CA 0.994 55.009 54.000 0.026 0.000 0.899 30 D CB -0.062 40.753 40.800 0.025 0.000 0.902 30 D HN 0.397 nan 8.370 nan 0.000 0.530 31 G N 0.660 109.474 108.800 0.023 0.000 2.176 31 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.232 31 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.232 31 G C 0.326 175.231 174.900 0.008 0.000 0.986 31 G CA 0.043 45.152 45.100 0.015 0.000 0.643 31 G HN 0.730 nan 8.290 nan 0.000 0.522 32 R N 0.337 120.839 120.500 0.004 0.000 2.546 32 R HA 0.716 5.054 4.340 -0.003 0.000 0.266 32 R C 0.251 176.532 176.300 -0.032 0.000 1.086 32 R CA -0.573 55.521 56.100 -0.010 0.000 1.160 32 R CB 1.031 31.325 30.300 -0.010 0.000 1.138 32 R HN 0.168 nan 8.270 nan 0.000 0.567 33 K N 0.531 120.905 120.400 -0.043 0.000 2.120 33 K HA 0.121 4.439 4.320 -0.003 0.000 0.245 33 K C 1.336 177.863 176.600 -0.122 0.000 1.024 33 K CA -0.461 55.785 56.287 -0.070 0.000 0.906 33 K CB 0.575 33.045 32.500 -0.049 0.000 1.051 33 K HN 0.487 nan 8.250 nan 0.000 0.491 34 L N 0.764 121.886 121.223 -0.167 0.000 2.261 34 L HA -0.171 4.167 4.340 -0.003 0.000 0.216 34 L C 1.992 178.760 176.870 -0.169 0.000 1.114 34 L CA 1.510 56.204 54.840 -0.245 0.000 0.777 34 L CB -0.784 41.121 42.059 -0.257 0.000 0.910 34 L HN 0.831 nan 8.230 nan 0.000 0.440 35 T N -5.928 108.562 114.554 -0.107 0.000 3.054 35 T HA 0.131 4.479 4.350 -0.003 0.000 0.255 35 T C 0.452 175.123 174.700 -0.049 0.000 1.035 35 T CA -0.542 61.515 62.100 -0.073 0.000 0.941 35 T CB 0.007 68.850 68.868 -0.042 0.000 1.026 35 T HN -0.038 nan 8.240 nan 0.000 0.533 36 D N 1.224 121.589 120.400 -0.058 0.000 2.304 36 D HA 0.325 4.963 4.640 -0.003 0.000 0.247 36 D C -0.665 175.610 176.300 -0.041 0.000 1.089 36 D CA -0.275 53.719 54.000 -0.010 0.000 0.910 36 D CB 0.631 41.426 40.800 -0.008 0.000 1.199 36 D HN 0.265 nan 8.370 nan 0.000 0.426 37 Y N 0.706 121.001 120.300 -0.009 0.000 2.316 37 Y HA 0.225 4.774 4.550 -0.003 0.000 0.324 37 Y C 1.421 177.322 175.900 0.001 0.000 1.267 37 Y CA -0.264 57.836 58.100 -0.001 0.000 1.311 37 Y CB 0.916 39.378 38.460 0.003 0.000 1.267 37 Y HN 0.077 nan 8.280 nan 0.000 0.516 38 R N 2.291 122.894 120.500 0.172 0.000 2.707 38 R HA 0.194 4.532 4.340 -0.003 0.000 0.270 38 R C -2.399 173.979 176.300 0.130 0.000 1.083 38 R CA -1.537 54.632 56.100 0.114 0.000 1.182 38 R CB -0.268 30.080 30.300 0.080 0.000 1.084 38 R HN 0.384 nan 8.270 nan 0.000 0.528 39 P HA -0.041 nan 4.420 nan 0.000 0.265 39 P C -1.193 176.139 177.300 0.054 0.000 1.193 39 P CA 0.066 63.204 63.100 0.064 0.000 0.765 39 P CB 0.445 32.172 31.700 0.045 0.000 0.823 40 L N 3.126 124.379 121.223 0.050 0.000 2.325 40 L HA 0.494 4.833 4.340 -0.003 0.000 0.281 40 L C -0.504 176.359 176.870 -0.012 0.000 1.004 40 L CA 0.082 54.923 54.840 0.001 0.000 0.823 40 L CB 1.421 43.464 42.059 -0.026 0.000 1.236 40 L HN 0.159 nan 8.230 nan 0.000 0.415 41 S N 5.818 121.465 115.700 -0.089 0.000 2.472 41 S HA 0.737 5.205 4.470 -0.003 0.000 0.303 41 S C -0.559 173.867 174.600 -0.290 0.000 1.099 41 S CA -0.414 57.722 58.200 -0.107 0.000 1.077 41 S CB 0.999 64.174 63.200 -0.041 0.000 1.031 41 S HN 0.513 nan 8.310 nan 0.000 0.487 42 I N 2.638 122.963 120.570 -0.407 0.000 2.478 42 I HA 0.301 4.470 4.170 -0.003 0.000 0.287 42 I C -0.588 175.496 176.117 -0.055 0.000 1.042 42 I CA -0.458 60.662 61.300 -0.300 0.000 1.067 42 I CB 2.237 39.955 38.000 -0.471 0.000 1.233 42 I HN 0.415 nan 8.210 nan 0.000 0.431 43 T N 6.966 121.500 114.554 -0.034 0.000 2.772 43 T HA 0.531 4.879 4.350 -0.003 0.000 0.288 43 T C -0.006 174.737 174.700 0.071 0.000 0.994 43 T CA -0.445 61.681 62.100 0.043 0.000 0.951 43 T CB 0.816 69.719 68.868 0.058 0.000 0.933 43 T HN 0.266 nan 8.240 nan 0.000 0.447 44 L N 2.501 123.774 121.223 0.083 0.000 2.399 44 L HA 0.355 4.693 4.340 -0.003 0.000 0.266 44 L C 0.889 177.820 176.870 0.101 0.000 1.114 44 L CA -0.387 54.503 54.840 0.083 0.000 0.804 44 L CB 0.317 42.418 42.059 0.069 0.000 1.146 44 L HN 0.721 nan 8.230 nan 0.000 0.451 45 D N 0.043 120.499 120.400 0.094 0.000 2.723 45 D HA -0.303 4.335 4.640 -0.003 0.000 0.236 45 D C 0.518 176.872 176.300 0.090 0.000 1.138 45 D CA 0.743 54.789 54.000 0.076 0.000 0.676 45 D CB -0.794 40.033 40.800 0.046 0.000 1.069 45 D HN 0.566 nan 8.370 nan 0.000 0.430 46 Y N 0.144 120.449 120.300 0.009 0.000 2.263 46 Y HA 0.258 4.806 4.550 -0.003 0.000 0.292 46 Y C 1.285 177.184 175.900 -0.001 0.000 1.130 46 Y CA 1.395 59.498 58.100 0.004 0.000 1.179 46 Y CB 0.188 38.650 38.460 0.003 0.000 0.998 46 Y HN 0.241 nan 8.280 nan 0.000 0.532 47 A N 1.463 124.317 122.820 0.057 0.000 2.366 47 A HA 0.282 4.600 4.320 -0.003 0.000 0.322 47 A C 0.946 178.514 177.584 -0.027 0.000 1.397 47 A CA -0.671 51.355 52.037 -0.018 0.000 0.984 47 A CB 0.197 19.227 19.000 0.050 0.000 1.149 47 A HN 0.262 nan 8.150 nan 0.000 0.540 48 K N 1.950 122.308 120.400 -0.070 0.000 2.097 48 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 48 K C 1.079 177.674 176.600 -0.009 0.000 1.049 48 K CA 1.483 57.747 56.287 -0.039 0.000 0.933 48 K CB -0.053 32.412 32.500 -0.059 0.000 0.717 48 K HN 0.662 nan 8.250 nan 0.000 0.442 49 K N 0.647 121.037 120.400 -0.017 0.000 2.525 49 K HA 0.100 4.418 4.320 -0.003 0.000 0.192 49 K C 0.323 176.933 176.600 0.017 0.000 1.029 49 K CA -0.143 56.141 56.287 -0.005 0.000 1.029 49 K CB 0.274 32.761 32.500 -0.023 0.000 0.814 49 K HN 0.092 nan 8.250 nan 0.000 0.503 50 A N 0.725 123.561 122.820 0.026 0.000 2.302 50 A HA 0.117 4.435 4.320 -0.003 0.000 0.285 50 A C 0.160 177.788 177.584 0.073 0.000 1.105 50 A CA -0.555 51.511 52.037 0.049 0.000 0.816 50 A CB 0.491 19.520 19.000 0.047 0.000 1.067 50 A HN 0.079 nan 8.150 nan 0.000 0.489 51 D N 0.625 121.079 120.400 0.090 0.000 2.144 51 D HA 0.164 4.802 4.640 -0.003 0.000 0.200 51 D C 0.901 177.212 176.300 0.018 0.000 0.978 51 D CA 2.113 56.167 54.000 0.091 0.000 0.833 51 D CB 0.072 40.920 40.800 0.081 0.000 0.961 51 D HN 0.745 nan 8.370 nan 0.000 0.470 52 G N -1.211 107.605 108.800 0.026 0.000 2.742 52 G HA2 0.533 4.492 3.960 -0.003 0.000 0.296 52 G HA3 0.533 4.492 3.960 -0.003 0.000 0.296 52 G C -1.212 173.718 174.900 0.049 0.000 1.436 52 G CA -0.274 44.840 45.100 0.023 0.000 0.928 52 G HN 0.131 nan 8.290 nan 0.000 0.520 53 S N -0.933 114.803 115.700 0.061 0.000 2.588 53 S HA 0.945 5.413 4.470 -0.003 0.000 0.269 53 S C -0.823 173.828 174.600 0.085 0.000 1.157 53 S CA -0.185 58.063 58.200 0.080 0.000 0.824 53 S CB 1.756 65.013 63.200 0.095 0.000 1.126 53 S HN 2.467 nan 8.310 nan 0.000 0.464 54 A N 0.605 123.473 122.820 0.081 0.000 2.540 54 A HA 0.720 5.038 4.320 -0.003 0.000 0.297 54 A C -1.798 175.790 177.584 0.007 0.000 1.056 54 A CA -0.558 51.509 52.037 0.050 0.000 0.700 54 A CB 1.468 20.485 19.000 0.029 0.000 1.280 54 A HN 1.303 nan 8.150 nan 0.000 0.398 55 L N 2.963 124.154 121.223 -0.053 0.000 2.280 55 L HA 0.693 5.031 4.340 -0.003 0.000 0.287 55 L C -0.966 175.815 176.870 -0.148 0.000 1.023 55 L CA -0.281 54.452 54.840 -0.178 0.000 0.819 55 L CB 1.488 43.273 42.059 -0.457 0.000 1.212 55 L HN 0.454 nan 8.230 nan 0.000 0.420 56 V N 5.601 125.440 119.914 -0.125 0.000 2.370 56 V HA 0.442 4.560 4.120 -0.003 0.000 0.283 56 V C -0.204 175.826 176.094 -0.106 0.000 1.023 56 V CA -0.752 61.475 62.300 -0.121 0.000 0.857 56 V CB 1.457 33.222 31.823 -0.096 0.000 0.985 56 V HN 0.644 nan 8.190 nan 0.000 0.443 57 K N 5.097 125.435 120.400 -0.103 0.000 2.316 57 K HA 0.589 4.907 4.320 -0.003 0.000 0.267 57 K C -1.111 175.461 176.600 -0.046 0.000 1.025 57 K CA -0.636 55.611 56.287 -0.068 0.000 0.896 57 K CB 1.816 34.282 32.500 -0.057 0.000 1.124 57 K HN 0.419 nan 8.250 nan 0.000 0.451 58 L N 3.370 124.579 121.223 -0.023 0.000 2.353 58 L HA 0.398 4.736 4.340 -0.003 0.000 0.270 58 L C 0.511 177.397 176.870 0.027 0.000 1.003 58 L CA 0.655 55.505 54.840 0.017 0.000 0.862 58 L CB 0.690 42.773 42.059 0.041 0.000 1.221 58 L HN 0.897 nan 8.230 nan 0.000 0.430 59 G N 3.363 112.183 108.800 0.033 0.000 2.591 59 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.298 59 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.298 59 G C 0.704 175.613 174.900 0.016 0.000 1.195 59 G CA 0.709 45.826 45.100 0.028 0.000 0.989 59 G HN 1.127 nan 8.290 nan 0.000 0.551 60 T N -1.755 112.810 114.554 0.018 0.000 3.107 60 T HA 0.420 4.768 4.350 -0.003 0.000 0.249 60 T C 0.981 175.686 174.700 0.008 0.000 1.096 60 T CA 1.416 63.526 62.100 0.017 0.000 1.012 60 T CB -0.028 68.858 68.868 0.029 0.000 0.977 60 T HN 0.744 nan 8.240 nan 0.000 0.527 61 T N 3.260 117.809 114.554 -0.008 0.000 2.832 61 T HA 0.510 4.858 4.350 -0.003 0.000 0.296 61 T C -0.327 174.346 174.700 -0.045 0.000 0.968 61 T CA -0.175 61.901 62.100 -0.041 0.000 1.107 61 T CB 0.731 69.553 68.868 -0.078 0.000 0.916 61 T HN 0.287 nan 8.240 nan 0.000 0.517 62 M N 3.540 123.112 119.600 -0.047 0.000 2.253 62 M HA 0.507 4.985 4.480 -0.003 0.000 0.314 62 M C -1.317 174.955 176.300 -0.047 0.000 1.019 62 M CA -0.836 54.433 55.300 -0.052 0.000 0.932 62 M CB 2.085 34.657 32.600 -0.047 0.000 1.606 62 M HN 0.293 nan 8.290 nan 0.000 0.430 63 V N 4.444 124.327 119.914 -0.052 0.000 2.577 63 V HA 0.465 4.583 4.120 -0.003 0.000 0.303 63 V C -1.121 174.961 176.094 -0.019 0.000 1.042 63 V CA -0.813 61.474 62.300 -0.021 0.000 0.872 63 V CB 2.222 34.030 31.823 -0.025 0.000 0.998 63 V HN 0.691 nan 8.190 nan 0.000 0.423 64 L N 4.899 126.142 121.223 0.032 0.000 2.276 64 L HA 0.903 5.241 4.340 -0.003 0.000 0.286 64 L C 0.197 177.133 176.870 0.110 0.000 1.024 64 L CA -0.080 54.786 54.840 0.042 0.000 0.826 64 L CB 0.963 43.045 42.059 0.039 0.000 1.211 64 L HN 0.789 nan 8.230 nan 0.000 0.422 65 A N 3.505 126.377 122.820 0.087 0.000 2.324 65 A HA 0.916 5.234 4.320 -0.003 0.000 0.330 65 A C -0.029 177.618 177.584 0.104 0.000 1.165 65 A CA 0.062 52.165 52.037 0.110 0.000 0.813 65 A CB 1.096 20.145 19.000 0.083 0.000 1.197 65 A HN 0.911 nan 8.150 nan 0.000 0.484 66 G N 0.363 109.234 108.800 0.119 0.000 2.682 66 G HA2 0.609 4.567 3.960 -0.003 0.000 0.300 66 G HA3 0.609 4.567 3.960 -0.003 0.000 0.300 66 G C -0.469 174.499 174.900 0.113 0.000 1.391 66 G CA 0.074 45.234 45.100 0.099 0.000 0.990 66 G HN 1.144 nan 8.290 nan 0.000 0.501 67 T N -1.304 113.307 114.554 0.096 0.000 2.925 67 T HA 0.799 5.148 4.350 -0.003 0.000 0.285 67 T C -0.540 174.234 174.700 0.123 0.000 1.021 67 T CA -0.850 61.317 62.100 0.111 0.000 1.042 67 T CB 2.400 71.305 68.868 0.063 0.000 1.037 67 T HN 0.420 nan 8.240 nan 0.000 0.481 68 K N 1.116 121.627 120.400 0.186 0.000 2.535 68 K HA 0.644 4.962 4.320 -0.003 0.000 0.250 68 K C -1.844 174.932 176.600 0.294 0.000 0.948 68 K CA -0.607 55.801 56.287 0.203 0.000 0.796 68 K CB 1.444 34.041 32.500 0.163 0.000 1.216 68 K HN 0.488 nan 8.250 nan 0.000 0.432 69 L N 2.672 124.037 121.223 0.237 0.000 2.307 69 L HA 0.551 4.889 4.340 -0.003 0.000 0.284 69 L C -0.539 176.613 176.870 0.470 0.000 1.023 69 L CA -0.019 54.988 54.840 0.278 0.000 0.810 69 L CB 1.656 43.684 42.059 -0.053 0.000 1.231 69 L HN 0.635 nan 8.230 nan 0.000 0.423 70 E N 2.701 123.247 120.200 0.576 0.000 2.356 70 E HA 0.497 4.845 4.350 -0.003 0.000 0.275 70 E C -1.199 175.598 176.600 0.328 0.000 0.904 70 E CA -0.736 55.943 56.400 0.465 0.000 0.757 70 E CB 2.635 32.581 29.700 0.410 0.000 1.232 70 E HN 0.369 nan 8.360 nan 0.000 0.442 71 I N 2.380 122.992 120.570 0.070 0.000 2.371 71 I HA 0.202 4.370 4.170 -0.003 0.000 0.290 71 I C -0.295 175.773 176.117 -0.082 0.000 1.028 71 I CA 0.179 61.372 61.300 -0.179 0.000 1.345 71 I CB 0.528 38.322 38.000 -0.343 0.000 1.407 71 I HN 0.273 nan 8.210 nan 0.000 0.501 72 D N 4.791 125.126 120.400 -0.109 0.000 2.601 72 D HA 0.317 4.955 4.640 -0.003 0.000 0.230 72 D C -0.116 176.100 176.300 -0.140 0.000 1.106 72 D CA -0.524 53.414 54.000 -0.103 0.000 0.873 72 D CB 1.847 42.581 40.800 -0.111 0.000 1.515 72 D HN 0.405 nan 8.370 nan 0.000 0.468 73 K N 1.702 122.022 120.400 -0.134 0.000 2.412 73 K HA 0.324 4.643 4.320 -0.003 0.000 0.281 73 K C -2.259 174.232 176.600 -0.182 0.000 1.027 73 K CA -0.967 55.241 56.287 -0.132 0.000 0.989 73 K CB -0.740 31.697 32.500 -0.104 0.000 0.935 73 K HN 0.265 nan 8.250 nan 0.000 0.475 74 P HA 0.104 nan 4.420 nan 0.000 0.272 74 P C -0.757 176.472 177.300 -0.119 0.000 1.230 74 P CA -0.329 62.694 63.100 -0.127 0.000 0.788 74 P CB 0.174 31.850 31.700 -0.040 0.000 0.949 75 Y N -0.657 119.628 120.300 -0.025 0.000 2.480 75 Y HA 0.134 4.683 4.550 -0.002 0.000 0.338 75 Y C 2.415 178.306 175.900 -0.016 0.000 1.220 75 Y CA 1.010 59.098 58.100 -0.020 0.000 1.430 75 Y CB -0.452 37.993 38.460 -0.024 0.000 1.311 75 Y HN 0.530 nan 8.280 nan 0.000 0.575 76 E N 1.505 121.799 120.200 0.156 0.000 2.085 76 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 76 E C 1.487 178.129 176.600 0.069 0.000 0.994 76 E CA 1.588 58.037 56.400 0.081 0.000 0.801 76 E CB -1.272 28.464 29.700 0.060 0.000 0.743 76 E HN 0.855 nan 8.360 nan 0.000 0.453 77 D N 0.158 120.602 120.400 0.073 0.000 2.344 77 D HA 0.296 4.934 4.640 -0.003 0.000 0.242 77 D C 0.939 177.257 176.300 0.029 0.000 1.159 77 D CA 1.005 55.023 54.000 0.030 0.000 0.859 77 D CB -0.665 40.132 40.800 -0.004 0.000 0.925 77 D HN 0.655 nan 8.370 nan 0.000 0.510 78 T N -3.553 111.042 114.554 0.068 0.000 3.588 78 T HA 0.384 4.732 4.350 -0.003 0.000 0.253 78 T C -2.767 171.973 174.700 0.066 0.000 0.887 78 T CA -0.592 61.544 62.100 0.060 0.000 1.582 78 T CB 1.299 70.208 68.868 0.067 0.000 0.810 78 T HN -0.048 nan 8.240 nan 0.000 0.598 79 P HA 0.132 nan 4.420 nan 0.000 0.225 79 P C 0.482 177.791 177.300 0.015 0.000 1.156 79 P CA 0.592 63.707 63.100 0.025 0.000 0.787 79 P CB 0.148 31.857 31.700 0.015 0.000 0.802 80 N N -0.009 118.702 118.700 0.018 0.000 2.541 80 N HA 0.171 4.909 4.740 -0.003 0.000 0.297 80 N C -0.321 175.200 175.510 0.018 0.000 1.503 80 N CA 0.073 53.130 53.050 0.012 0.000 0.919 80 N CB 0.714 39.206 38.487 0.008 0.000 1.305 80 N HN 0.284 nan 8.380 nan 0.000 0.501 81 Q N -0.611 119.206 119.800 0.028 0.000 2.345 81 Q HA 0.498 4.836 4.340 -0.003 0.000 0.275 81 Q C 0.116 176.143 176.000 0.045 0.000 1.063 81 Q CA -0.837 54.988 55.803 0.036 0.000 0.819 81 Q CB 2.532 31.294 28.738 0.041 0.000 1.356 81 Q HN 0.264 nan 8.270 nan 0.000 0.418 82 G N 1.443 110.272 108.800 0.049 0.000 2.611 82 G HA2 0.245 4.203 3.960 -0.003 0.000 0.273 82 G HA3 0.245 4.203 3.960 -0.003 0.000 0.273 82 G C -0.342 174.592 174.900 0.058 0.000 1.305 82 G CA -0.297 44.840 45.100 0.062 0.000 1.010 82 G HN 0.538 nan 8.290 nan 0.000 0.509 83 N N -0.939 117.784 118.700 0.038 0.000 2.269 83 N HA 0.458 5.196 4.740 -0.003 0.000 0.304 83 N C -1.448 174.030 175.510 -0.054 0.000 1.072 83 N CA -0.530 52.534 53.050 0.024 0.000 0.802 83 N CB 2.443 40.941 38.487 0.018 0.000 1.348 83 N HN 0.335 nan 8.380 nan 0.000 0.484 84 L N 1.986 123.171 121.223 -0.063 0.000 2.356 84 L HA 0.640 4.978 4.340 -0.003 0.000 0.277 84 L C -1.339 175.454 176.870 -0.129 0.000 0.996 84 L CA -0.400 54.384 54.840 -0.093 0.000 0.822 84 L CB 0.899 42.928 42.059 -0.049 0.000 1.256 84 L HN 0.493 nan 8.230 nan 0.000 0.413 85 I N 6.002 126.458 120.570 -0.190 0.000 2.439 85 I HA 0.430 4.598 4.170 -0.003 0.000 0.283 85 I C -0.794 175.325 176.117 0.004 0.000 1.023 85 I CA -0.732 60.475 61.300 -0.154 0.000 1.100 85 I CB 1.889 39.649 38.000 -0.400 0.000 1.238 85 I HN 0.255 nan 8.210 nan 0.000 0.445 86 V N 5.276 125.207 119.914 0.029 0.000 2.472 86 V HA 0.468 4.586 4.120 -0.003 0.000 0.290 86 V C -0.360 175.785 176.094 0.084 0.000 1.037 86 V CA -0.595 61.744 62.300 0.064 0.000 0.908 86 V CB 1.808 33.652 31.823 0.034 0.000 0.985 86 V HN 0.769 nan 8.190 nan 0.000 0.454 87 N N 2.597 121.358 118.700 0.102 0.000 2.336 87 N HA 0.629 5.367 4.740 -0.003 0.000 0.290 87 N C -1.617 173.905 175.510 0.019 0.000 1.058 87 N CA -0.327 52.770 53.050 0.079 0.000 0.865 87 N CB 2.136 40.705 38.487 0.136 0.000 1.581 87 N HN 0.391 nan 8.380 nan 0.000 0.480 88 V N 2.336 122.229 119.914 -0.035 0.000 2.555 88 V HA 0.513 4.631 4.120 -0.003 0.000 0.302 88 V C -0.584 175.398 176.094 -0.188 0.000 1.038 88 V CA -0.614 61.629 62.300 -0.096 0.000 0.887 88 V CB 1.745 33.540 31.823 -0.048 0.000 0.991 88 V HN 0.639 nan 8.190 nan 0.000 0.434 89 E N 4.495 124.482 120.200 -0.354 0.000 2.224 89 E HA 0.547 4.895 4.350 -0.003 0.000 0.265 89 E C -1.472 174.995 176.600 -0.222 0.000 0.878 89 E CA -0.662 55.508 56.400 -0.384 0.000 0.759 89 E CB 2.685 31.925 29.700 -0.766 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 4.027 125.201 121.223 -0.083 0.000 2.307 90 L HA 0.379 4.717 4.340 -0.003 0.000 0.282 90 L C 0.907 177.795 176.870 0.031 0.000 1.051 90 L CA -0.278 54.575 54.840 0.021 0.000 0.804 90 L CB 0.849 42.962 42.059 0.090 0.000 1.197 90 L HN 0.524 nan 8.230 nan 0.000 0.431 91 L N 0.663 121.930 121.223 0.073 0.000 2.547 91 L HA 0.267 4.605 4.340 -0.003 0.000 0.218 91 L C -0.951 175.962 176.870 0.072 0.000 1.048 91 L CA -0.429 54.458 54.840 0.079 0.000 0.859 91 L CB -1.199 40.929 42.059 0.115 0.000 1.128 91 L HN 0.539 nan 8.230 nan 0.000 0.483 105 E N -1.535 118.668 120.200 0.005 0.000 1.603 105 E HA -0.029 4.319 4.350 -0.003 0.000 0.238 105 E C 0.457 177.063 176.600 0.009 0.000 1.062 105 E CA 0.251 56.654 56.400 0.005 0.000 1.490 105 E CB -0.869 28.833 29.700 0.004 0.000 4.197 105 E HN 0.191 nan 8.360 nan 0.000 0.849 106 N N 1.520 120.229 118.700 0.016 0.000 2.142 106 N HA -0.095 4.643 4.740 -0.003 0.000 0.186 106 N C 1.777 177.302 175.510 0.026 0.000 1.023 106 N CA 1.509 54.576 53.050 0.029 0.000 0.852 106 N CB -0.153 38.366 38.487 0.054 0.000 0.998 106 N HN 0.292 nan 8.380 nan 0.000 0.424 107 A N 1.675 124.506 122.820 0.018 0.000 1.908 107 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 107 A C 2.338 179.920 177.584 -0.003 0.000 1.181 107 A CA 0.952 52.989 52.037 0.000 0.000 0.627 107 A CB -0.651 18.339 19.000 -0.016 0.000 0.818 107 A HN 0.163 nan 8.150 nan 0.000 0.445 108 I N -0.761 119.809 120.570 0.001 0.000 2.142 108 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 108 I C 2.607 178.724 176.117 0.000 0.000 1.078 108 I CA 1.745 63.046 61.300 0.002 0.000 1.343 108 I CB -0.334 37.669 38.000 0.003 0.000 1.046 108 I HN 0.524 nan 8.210 nan 0.000 0.405 109 E N 1.306 121.506 120.200 0.001 0.000 2.049 109 E HA -0.263 4.086 4.350 -0.003 0.000 0.198 109 E C 2.368 178.965 176.600 -0.004 0.000 1.007 109 E CA 1.606 58.004 56.400 -0.002 0.000 0.809 109 E CB -0.124 29.576 29.700 -0.000 0.000 0.749 109 E HN 0.429 nan 8.360 nan 0.000 0.450 110 L N 0.422 121.646 121.223 0.000 0.000 1.989 110 L HA -0.241 4.098 4.340 -0.003 0.000 0.211 110 L C 2.769 179.637 176.870 -0.003 0.000 1.071 110 L CA 1.401 56.239 54.840 -0.003 0.000 0.749 110 L CB -0.581 41.475 42.059 -0.004 0.000 0.890 110 L HN 0.228 nan 8.230 nan 0.000 0.431 111 A N 0.047 122.867 122.820 -0.001 0.000 1.883 111 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 111 A C 2.380 179.966 177.584 0.003 0.000 1.186 111 A CA 1.839 53.879 52.037 0.005 0.000 0.624 111 A CB -0.535 18.471 19.000 0.010 0.000 0.822 111 A HN 0.368 nan 8.150 nan 0.000 0.444 112 R N -0.910 119.589 120.500 -0.003 0.000 2.090 112 R HA -0.021 4.317 4.340 -0.003 0.000 0.228 112 R C 2.034 178.327 176.300 -0.012 0.000 1.110 112 R CA 1.247 57.342 56.100 -0.009 0.000 0.973 112 R CB -0.502 29.791 30.300 -0.012 0.000 0.869 112 R HN 0.406 nan 8.270 nan 0.000 0.440 113 V N 0.635 120.541 119.914 -0.013 0.000 2.307 113 V HA -0.201 3.917 4.120 -0.003 0.000 0.245 113 V C 2.383 178.471 176.094 -0.009 0.000 1.045 113 V CA 1.509 63.799 62.300 -0.018 0.000 1.024 113 V CB -0.277 31.532 31.823 -0.023 0.000 0.651 113 V HN 0.089 nan 8.190 nan 0.000 0.449 114 V N 0.455 120.368 119.914 -0.001 0.000 2.287 114 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 114 V C 2.447 178.547 176.094 0.011 0.000 1.053 114 V CA 2.437 64.742 62.300 0.010 0.000 1.027 114 V CB -0.718 31.114 31.823 0.015 0.000 0.646 114 V HN 0.689 nan 8.190 nan 0.000 0.447 115 D N 0.036 120.439 120.400 0.005 0.000 2.103 115 D HA -0.255 4.383 4.640 -0.003 0.000 0.190 115 D C 2.379 178.677 176.300 -0.002 0.000 0.997 115 D CA 1.907 55.907 54.000 -0.000 0.000 0.833 115 D CB -0.115 40.680 40.800 -0.008 0.000 0.961 115 D HN 0.304 nan 8.370 nan 0.000 0.447 116 R N -0.037 120.459 120.500 -0.008 0.000 2.103 116 R HA -0.159 4.179 4.340 -0.003 0.000 0.242 116 R C 2.658 178.959 176.300 0.000 0.000 1.142 116 R CA 1.960 58.054 56.100 -0.010 0.000 0.960 116 R CB -0.266 30.023 30.300 -0.018 0.000 0.858 116 R HN 0.302 nan 8.270 nan 0.000 0.439 117 S N 0.162 115.865 115.700 0.005 0.000 2.406 117 S HA -0.065 4.403 4.470 -0.003 0.000 0.228 117 S C 2.031 176.657 174.600 0.043 0.000 1.020 117 S CA 0.723 58.934 58.200 0.018 0.000 0.965 117 S CB -0.297 62.912 63.200 0.015 0.000 0.798 117 S HN 0.254 nan 8.310 nan 0.000 0.488 118 L N 0.600 121.845 121.223 0.037 0.000 2.109 118 L HA 0.090 4.428 4.340 -0.003 0.000 0.207 118 L C 3.159 180.045 176.870 0.028 0.000 1.086 118 L CA 1.351 56.216 54.840 0.041 0.000 0.760 118 L CB -0.368 41.707 42.059 0.026 0.000 0.910 118 L HN 0.330 nan 8.230 nan 0.000 0.437 119 R N 0.018 120.526 120.500 0.014 0.000 2.066 119 R HA -0.109 4.229 4.340 -0.003 0.000 0.224 119 R C 1.802 178.110 176.300 0.013 0.000 1.122 119 R CA 1.340 57.441 56.100 0.003 0.000 0.974 119 R CB 0.042 30.336 30.300 -0.010 0.000 0.871 119 R HN 0.252 nan 8.270 nan 0.000 0.435 120 D N 0.142 120.553 120.400 0.018 0.000 2.219 120 D HA -0.108 4.530 4.640 -0.003 0.000 0.205 120 D C 1.832 178.163 176.300 0.052 0.000 0.970 120 D CA 1.563 55.578 54.000 0.024 0.000 0.851 120 D CB -0.042 40.766 40.800 0.014 0.000 0.943 120 D HN 0.309 nan 8.370 nan 0.000 0.488 121 S N 0.146 115.894 115.700 0.081 0.000 2.481 121 S HA -0.074 4.394 4.470 -0.003 0.000 0.231 121 S C 1.030 175.738 174.600 0.179 0.000 0.996 121 S CA 0.257 58.553 58.200 0.160 0.000 0.942 121 S CB -0.104 63.230 63.200 0.223 0.000 0.768 121 S HN 0.099 nan 8.310 nan 0.000 0.520 122 K N 0.296 120.738 120.400 0.071 0.000 3.077 122 K HA -0.227 4.091 4.320 -0.003 0.000 0.264 122 K C 1.038 177.554 176.600 -0.140 0.000 1.008 122 K CA 0.325 56.604 56.287 -0.013 0.000 0.740 122 K CB -1.732 30.762 32.500 -0.009 0.000 1.273 122 K HN 0.581 nan 8.250 nan 0.000 0.477 123 A N 0.006 122.788 122.820 -0.064 0.000 1.877 123 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 123 A C 0.820 178.272 177.584 -0.220 0.000 1.186 123 A CA 1.101 53.026 52.037 -0.187 0.000 0.620 123 A CB 0.068 19.125 19.000 0.095 0.000 0.822 123 A HN 0.308 nan 8.150 nan 0.000 0.443 124 L N 0.571 121.719 121.223 -0.125 0.000 2.275 124 L HA 0.463 4.801 4.340 -0.003 0.000 0.288 124 L C -0.995 175.811 176.870 -0.107 0.000 1.046 124 L CA -0.648 54.114 54.840 -0.131 0.000 0.805 124 L CB 1.197 43.199 42.059 -0.095 0.000 1.193 124 L HN 0.168 nan 8.230 nan 0.000 0.426 125 D N 4.329 124.661 120.400 -0.114 0.000 2.411 125 D HA 0.163 4.802 4.640 -0.003 0.000 0.225 125 D C 1.013 177.287 176.300 -0.044 0.000 1.156 125 D CA 0.025 53.979 54.000 -0.078 0.000 0.874 125 D CB 0.669 41.419 40.800 -0.083 0.000 1.034 125 D HN 0.633 nan 8.370 nan 0.000 0.502 126 L N 2.492 123.700 121.223 -0.026 0.000 2.201 126 L HA -0.108 4.231 4.340 -0.003 0.000 0.212 126 L C 2.338 179.216 176.870 0.013 0.000 1.105 126 L CA 1.302 56.141 54.840 -0.002 0.000 0.775 126 L CB -0.495 41.565 42.059 0.003 0.000 0.913 126 L HN 0.491 nan 8.230 nan 0.000 0.440 127 T N -3.615 110.942 114.554 0.004 0.000 3.035 127 T HA -0.133 4.216 4.350 -0.003 0.000 0.268 127 T C 1.556 176.266 174.700 0.016 0.000 1.109 127 T CA 0.667 62.773 62.100 0.010 0.000 1.119 127 T CB -0.126 68.744 68.868 0.003 0.000 0.900 127 T HN 0.252 nan 8.240 nan 0.000 0.503 128 K N 0.325 120.733 120.400 0.013 0.000 2.417 128 K HA 0.367 4.685 4.320 -0.003 0.000 0.196 128 K C 1.011 177.650 176.600 0.064 0.000 1.023 128 K CA -0.055 56.245 56.287 0.022 0.000 1.122 128 K CB 0.123 32.620 32.500 -0.005 0.000 0.850 128 K HN 0.381 nan 8.250 nan 0.000 0.521 129 L N 0.964 122.240 121.223 0.088 0.000 2.667 129 L HA 0.131 4.470 4.340 -0.003 0.000 0.232 129 L C 0.071 177.045 176.870 0.174 0.000 1.138 129 L CA -0.212 54.745 54.840 0.196 0.000 0.921 129 L CB 0.691 42.857 42.059 0.178 0.000 1.180 129 L HN -0.142 nan 8.230 nan 0.000 0.487 130 V N 0.785 120.747 119.914 0.081 0.000 2.614 130 V HA 0.056 4.175 4.120 -0.003 0.000 0.291 130 V C 1.069 177.165 176.094 0.003 0.000 1.049 130 V CA 0.395 62.706 62.300 0.019 0.000 1.038 130 V CB 1.730 33.558 31.823 0.009 0.000 0.980 130 V HN 0.163 nan 8.190 nan 0.000 0.481 131 I N 1.838 122.363 120.570 -0.075 0.000 3.649 131 I HA 0.213 4.382 4.170 -0.003 0.000 0.234 131 I C 0.840 176.916 176.117 -0.068 0.000 1.053 131 I CA 0.202 61.445 61.300 -0.095 0.000 1.538 131 I CB 0.094 37.952 38.000 -0.237 0.000 1.445 131 I HN 0.496 nan 8.210 nan 0.000 0.464 132 E N 2.768 122.914 120.200 -0.089 0.000 2.081 132 E HA 0.270 4.618 4.350 -0.003 0.000 0.281 132 E C -2.324 174.245 176.600 -0.053 0.000 0.986 132 E CA -1.992 54.371 56.400 -0.063 0.000 0.796 132 E CB 1.040 30.698 29.700 -0.070 0.000 1.085 132 E HN 0.003 nan 8.360 nan 0.000 0.398 133 P HA -0.050 nan 4.420 nan 0.000 0.263 133 P C 0.887 178.170 177.300 -0.027 0.000 1.195 133 P CA 0.805 63.890 63.100 -0.025 0.000 0.762 133 P CB 0.574 32.265 31.700 -0.015 0.000 0.799 134 G N 1.618 110.403 108.800 -0.026 0.000 2.412 134 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.252 134 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.252 134 G C 1.264 176.141 174.900 -0.039 0.000 1.038 134 G CA 1.025 46.110 45.100 -0.025 0.000 0.628 134 G HN 0.789 nan 8.290 nan 0.000 0.531 135 K N -0.402 119.969 120.400 -0.048 0.000 2.108 135 K HA 0.701 5.019 4.320 -0.003 0.000 0.204 135 K C 1.405 177.955 176.600 -0.084 0.000 1.036 135 K CA 2.145 58.396 56.287 -0.059 0.000 0.965 135 K CB -0.267 32.200 32.500 -0.055 0.000 0.804 135 K HN 2.071 nan 8.250 nan 0.000 0.454 136 S N -0.612 115.026 115.700 -0.103 0.000 2.546 136 S HA 0.617 5.085 4.470 -0.003 0.000 0.272 136 S C -0.555 173.937 174.600 -0.180 0.000 1.140 136 S CA -0.137 57.973 58.200 -0.150 0.000 0.920 136 S CB 0.988 64.081 63.200 -0.179 0.000 1.083 136 S HN 1.126 nan 8.310 nan 0.000 0.476 137 V N -1.263 118.533 119.914 -0.196 0.000 3.130 137 V HA 0.788 4.906 4.120 -0.003 0.000 0.310 137 V C -1.293 174.682 176.094 -0.198 0.000 1.158 137 V CA -1.509 60.691 62.300 -0.167 0.000 1.029 137 V CB 0.873 32.661 31.823 -0.059 0.000 1.057 137 V HN 0.996 nan 8.190 nan 0.000 0.436 138 W N 0.456 121.743 121.300 -0.022 0.000 2.287 138 W HA 0.607 5.267 4.660 -0.000 0.000 0.313 138 W C 0.359 176.851 176.519 -0.045 0.000 1.267 138 W CA 0.050 57.387 57.345 -0.014 0.000 1.201 138 W CB 1.398 30.854 29.460 -0.007 0.000 1.196 138 W HN 0.617 nan 8.180 nan 0.000 0.536 139 T N 3.267 117.970 114.554 0.247 0.000 2.771 139 T HA 0.333 4.681 4.350 -0.003 0.000 0.281 139 T C -0.512 174.209 174.700 0.034 0.000 0.982 139 T CA -0.617 61.495 62.100 0.020 0.000 0.978 139 T CB 0.823 69.614 68.868 -0.127 0.000 0.930 139 T HN 0.054 nan 8.240 nan 0.000 0.447 140 V N 4.496 124.369 119.914 -0.068 0.000 2.318 140 V HA 0.279 4.397 4.120 -0.003 0.000 0.271 140 V C -0.664 175.383 176.094 -0.079 0.000 1.030 140 V CA -1.020 61.270 62.300 -0.016 0.000 0.844 140 V CB 0.158 31.968 31.823 -0.022 0.000 1.015 140 V HN 0.843 nan 8.190 nan 0.000 0.460 141 W N 5.668 127.012 121.300 0.073 0.000 2.358 141 W HA 0.544 5.202 4.660 -0.004 0.000 0.307 141 W C -0.209 176.347 176.519 0.062 0.000 1.203 141 W CA -0.494 56.894 57.345 0.072 0.000 1.279 141 W CB 1.004 30.510 29.460 0.078 0.000 1.264 141 W HN 0.372 nan 8.180 nan 0.000 0.474 142 L N 5.630 127.001 121.223 0.247 0.000 2.276 142 L HA 0.430 4.768 4.340 -0.003 0.000 0.286 142 L C -0.665 176.327 176.870 0.203 0.000 1.024 142 L CA -0.262 54.687 54.840 0.181 0.000 0.826 142 L CB 0.386 42.508 42.059 0.104 0.000 1.211 142 L HN 0.300 nan 8.230 nan 0.000 0.422 143 D N 5.031 125.561 120.400 0.216 0.000 2.344 143 D HA 0.378 5.016 4.640 -0.003 0.000 0.239 143 D C -0.957 175.503 176.300 0.267 0.000 1.064 143 D CA -0.179 53.972 54.000 0.252 0.000 0.829 143 D CB 2.576 43.568 40.800 0.319 0.000 1.129 143 D HN 0.253 nan 8.370 nan 0.000 0.506 144 V N 3.380 123.410 119.914 0.194 0.000 2.378 144 V HA 0.236 4.354 4.120 -0.003 0.000 0.288 144 V C -0.978 175.175 176.094 0.098 0.000 1.016 144 V CA -0.725 61.670 62.300 0.158 0.000 0.840 144 V CB 0.938 32.802 31.823 0.068 0.000 0.994 144 V HN 0.407 nan 8.190 nan 0.000 0.431 145 Y N 3.205 123.520 120.300 0.026 0.000 2.334 145 Y HA 0.478 5.026 4.550 -0.003 0.000 0.336 145 Y C 0.202 176.106 175.900 0.006 0.000 0.960 145 Y CA -0.762 57.352 58.100 0.024 0.000 1.164 145 Y CB 1.980 40.459 38.460 0.032 0.000 1.155 145 Y HN 0.405 nan 8.280 nan 0.000 0.478 146 V N 6.487 126.432 119.914 0.052 0.000 2.405 146 V HA 0.042 4.160 4.120 -0.003 0.000 0.264 146 V C 0.921 177.059 176.094 0.074 0.000 1.048 146 V CA 0.252 62.567 62.300 0.025 0.000 0.966 146 V CB 0.360 32.164 31.823 -0.031 0.000 1.015 146 V HN 0.853 nan 8.190 nan 0.000 0.477 147 L N 2.334 123.596 121.223 0.067 0.000 2.298 147 L HA 0.324 4.662 4.340 -0.003 0.000 0.209 147 L C 0.458 177.367 176.870 0.065 0.000 1.084 147 L CA 0.743 55.629 54.840 0.076 0.000 0.816 147 L CB 0.229 42.319 42.059 0.052 0.000 0.967 147 L HN 0.556 nan 8.230 nan 0.000 0.460 148 D N -1.166 119.260 120.400 0.043 0.000 2.686 148 D HA 0.169 4.807 4.640 -0.003 0.000 0.249 148 D C -1.490 174.848 176.300 0.063 0.000 1.260 148 D CA -0.475 53.560 54.000 0.059 0.000 0.910 148 D CB 1.222 42.041 40.800 0.031 0.000 1.323 148 D HN -0.092 nan 8.370 nan 0.000 0.561 149 Y N 2.215 122.524 120.300 0.014 0.000 2.556 149 Y HA 0.449 4.997 4.550 -0.003 0.000 0.352 149 Y C 1.220 177.127 175.900 0.012 0.000 1.006 149 Y CA -0.099 58.008 58.100 0.013 0.000 1.277 149 Y CB 1.024 39.491 38.460 0.010 0.000 1.136 149 Y HN 0.550 nan 8.280 nan 0.000 0.523 150 G N 3.104 111.959 108.800 0.091 0.000 3.774 150 G HA2 0.435 4.394 3.960 -0.003 0.000 0.287 150 G HA3 0.435 4.394 3.960 -0.003 0.000 0.287 150 G C 0.302 175.260 174.900 0.096 0.000 1.030 150 G CA 0.058 45.222 45.100 0.105 0.000 0.824 150 G HN 1.088 nan 8.290 nan 0.000 0.518 151 G N 0.528 109.407 108.800 0.132 0.000 2.716 151 G HA2 0.117 4.075 3.960 -0.003 0.000 0.686 151 G HA3 0.117 4.075 3.960 -0.003 0.000 0.686 151 G C 0.056 174.943 174.900 -0.021 0.000 1.337 151 G CA 0.032 45.200 45.100 0.112 0.000 0.829 151 G HN 1.357 nan 8.290 nan 0.000 0.599 152 N N -1.094 117.606 118.700 -0.000 0.000 2.688 152 N HA -0.168 4.570 4.740 -0.003 0.000 0.258 152 N C 1.316 176.784 175.510 -0.071 0.000 1.016 152 N CA 1.600 54.639 53.050 -0.018 0.000 0.747 152 N CB -0.863 37.622 38.487 -0.003 0.000 0.895 152 N HN 1.377 nan 8.380 nan 0.000 0.543 153 V N 0.396 120.212 119.914 -0.164 0.000 2.453 153 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 153 V C 2.272 178.304 176.094 -0.104 0.000 1.048 153 V CA 1.502 63.660 62.300 -0.237 0.000 1.049 153 V CB -0.416 31.120 31.823 -0.479 0.000 0.672 153 V HN 0.578 nan 8.190 nan 0.000 0.457 154 L N 0.818 122.009 121.223 -0.053 0.000 2.013 154 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 154 L C 2.024 178.901 176.870 0.012 0.000 1.073 154 L CA 2.261 57.092 54.840 -0.015 0.000 0.753 154 L CB -0.968 41.090 42.059 -0.001 0.000 0.890 154 L HN 0.322 nan 8.230 nan 0.000 0.432 155 D N -0.147 120.279 120.400 0.043 0.000 2.144 155 D HA -0.125 4.514 4.640 -0.003 0.000 0.199 155 D C 2.194 178.522 176.300 0.048 0.000 0.984 155 D CA 1.473 55.526 54.000 0.088 0.000 0.834 155 D CB -0.289 40.634 40.800 0.205 0.000 0.955 155 D HN 0.529 nan 8.370 nan 0.000 0.465 156 A N 0.065 122.897 122.820 0.019 0.000 1.929 156 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 156 A C 2.422 179.995 177.584 -0.018 0.000 1.176 156 A CA 0.922 52.952 52.037 -0.011 0.000 0.628 156 A CB -0.808 18.170 19.000 -0.037 0.000 0.816 156 A HN 0.333 nan 8.150 nan 0.000 0.444 157 C N -0.972 118.318 119.300 -0.017 0.000 2.429 157 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 157 C C 3.045 178.041 174.990 0.011 0.000 1.262 157 C CA 1.570 60.584 59.018 -0.007 0.000 1.733 157 C CB -1.429 26.303 27.740 -0.012 0.000 2.010 157 C HN 0.646 nan 8.230 nan 0.000 0.483 158 T N 1.742 116.306 114.554 0.016 0.000 2.684 158 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 158 T C 1.699 176.415 174.700 0.027 0.000 1.036 158 T CA 1.405 63.523 62.100 0.029 0.000 1.148 158 T CB -0.383 68.507 68.868 0.037 0.000 0.863 158 T HN 0.454 nan 8.240 nan 0.000 0.436 159 L N 0.735 121.962 121.223 0.006 0.000 2.046 159 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 159 L C 3.025 179.890 176.870 -0.008 0.000 1.077 159 L CA 1.315 56.146 54.840 -0.015 0.000 0.747 159 L CB -0.653 41.373 42.059 -0.055 0.000 0.896 159 L HN 0.251 nan 8.230 nan 0.000 0.432 160 A N -0.871 121.946 122.820 -0.005 0.000 1.898 160 A HA -0.158 4.161 4.320 -0.003 0.000 0.216 160 A C 2.504 180.110 177.584 0.036 0.000 1.181 160 A CA 1.889 53.930 52.037 0.005 0.000 0.620 160 A CB -0.535 18.468 19.000 0.005 0.000 0.819 160 A HN 0.361 nan 8.150 nan 0.000 0.442 161 S N -0.307 115.419 115.700 0.044 0.000 2.356 161 S HA -0.131 4.337 4.470 -0.003 0.000 0.223 161 S C 1.925 176.571 174.600 0.077 0.000 1.032 161 S CA 1.459 59.694 58.200 0.059 0.000 1.005 161 S CB -0.530 62.702 63.200 0.052 0.000 0.867 161 S HN 0.334 nan 8.310 nan 0.000 0.449 162 V N 2.148 122.116 119.914 0.090 0.000 2.287 162 V HA -0.225 3.894 4.120 -0.003 0.000 0.248 162 V C 2.680 178.898 176.094 0.207 0.000 1.053 162 V CA 1.813 64.207 62.300 0.157 0.000 1.027 162 V CB -1.246 30.662 31.823 0.142 0.000 0.646 162 V HN 0.549 nan 8.190 nan 0.000 0.447 163 A N -0.160 122.729 122.820 0.115 0.000 1.933 163 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 163 A C 2.403 180.060 177.584 0.122 0.000 1.175 163 A CA 2.092 54.191 52.037 0.104 0.000 0.628 163 A CB -0.748 18.270 19.000 0.030 0.000 0.814 163 A HN 0.586 nan 8.150 nan 0.000 0.444 164 A N -0.313 122.562 122.820 0.092 0.000 1.930 164 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 164 A C 2.151 179.772 177.584 0.061 0.000 1.175 164 A CA 1.423 53.505 52.037 0.075 0.000 0.627 164 A CB -0.550 18.492 19.000 0.070 0.000 0.815 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 L N -2.417 118.843 121.223 0.060 0.000 2.056 165 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 165 L C 2.471 179.302 176.870 -0.065 0.000 1.078 165 L CA 1.333 56.161 54.840 -0.019 0.000 0.749 165 L CB -0.554 41.477 42.059 -0.046 0.000 0.901 165 L HN 0.456 nan 8.230 nan 0.000 0.433 166 Y N -0.600 119.689 120.300 -0.018 0.000 2.439 166 Y HA -0.155 4.393 4.550 -0.003 0.000 0.292 166 Y C 2.456 178.340 175.900 -0.027 0.000 1.130 166 Y CA 1.199 59.286 58.100 -0.022 0.000 1.254 166 Y CB -0.180 38.277 38.460 -0.005 0.000 1.000 166 Y HN 0.262 nan 8.280 nan 0.000 0.554 167 N N -0.348 118.419 118.700 0.112 0.000 2.422 167 N HA -0.053 4.685 4.740 -0.003 0.000 0.181 167 N C -0.283 175.223 175.510 -0.007 0.000 1.080 167 N CA 0.246 53.330 53.050 0.056 0.000 0.893 167 N CB 0.195 38.719 38.487 0.062 0.000 0.973 167 N HN 0.085 nan 8.380 nan 0.000 0.456 168 T N 1.879 116.406 114.554 -0.044 0.000 2.799 168 T HA 0.105 4.453 4.350 -0.003 0.000 0.296 168 T C -0.009 174.585 174.700 -0.177 0.000 0.947 168 T CA 0.194 62.232 62.100 -0.103 0.000 1.141 168 T CB 1.001 69.796 68.868 -0.121 0.000 0.891 168 T HN 0.002 nan 8.240 nan 0.000 0.533 169 K N 2.476 122.736 120.400 -0.234 0.000 2.172 169 K HA 0.516 4.834 4.320 -0.003 0.000 0.276 169 K C -0.523 175.716 176.600 -0.602 0.000 1.013 169 K CA -0.433 55.623 56.287 -0.385 0.000 0.913 169 K CB 1.131 33.378 32.500 -0.421 0.000 1.055 169 K HN 0.326 nan 8.250 nan 0.000 0.461 170 V N 4.149 123.719 119.914 -0.573 0.000 2.547 170 V HA 0.383 4.501 4.120 -0.003 0.000 0.299 170 V C -0.635 175.126 176.094 -0.554 0.000 1.040 170 V CA -0.852 61.083 62.300 -0.610 0.000 0.913 170 V CB 0.696 32.230 31.823 -0.481 0.000 0.992 170 V HN 0.570 nan 8.190 nan 0.000 0.449 171 Y N 1.312 121.545 120.300 -0.111 0.000 2.488 171 Y HA 0.622 5.170 4.550 -0.003 0.000 0.325 171 Y C 0.828 176.813 175.900 0.142 0.000 1.204 171 Y CA -0.736 57.386 58.100 0.036 0.000 1.229 171 Y CB 0.776 39.278 38.460 0.070 0.000 1.274 171 Y HN 0.633 nan 8.280 nan 0.000 0.493 172 K N 0.390 120.969 120.400 0.298 0.000 2.382 172 K HA 0.484 4.802 4.320 -0.003 0.000 0.275 172 K C -0.844 175.891 176.600 0.225 0.000 1.009 172 K CA -0.385 56.029 56.287 0.211 0.000 0.970 172 K CB -0.135 32.451 32.500 0.143 0.000 0.934 172 K HN 0.519 nan 8.250 nan 0.000 0.479 173 V N 1.966 121.984 119.914 0.174 0.000 2.293 173 V HA 0.463 4.581 4.120 -0.003 0.000 0.275 173 V C 0.609 176.735 176.094 0.053 0.000 1.021 173 V CA -0.591 61.779 62.300 0.115 0.000 0.815 173 V CB 0.537 32.410 31.823 0.082 0.000 1.025 173 V HN 0.986 nan 8.190 nan 0.000 0.448 174 E N 3.147 123.371 120.200 0.040 0.000 2.081 174 E HA 0.525 4.873 4.350 -0.003 0.000 0.270 174 E C 0.240 176.839 176.600 -0.002 0.000 1.180 174 E CA 0.510 56.922 56.400 0.019 0.000 0.926 174 E CB 0.474 30.185 29.700 0.018 0.000 1.035 174 E HN 0.995 nan 8.360 nan 0.000 0.418 181 S N 0.082 115.761 115.700 -0.035 0.000 2.549 181 S HA 0.858 5.326 4.470 -0.003 0.000 0.280 181 S C -0.675 173.930 174.600 0.009 0.000 1.109 181 S CA -0.267 57.924 58.200 -0.015 0.000 0.905 181 S CB 1.766 64.962 63.200 -0.007 0.000 1.081 181 S HN 1.493 nan 8.310 nan 0.000 0.477 182 V N 3.022 122.955 119.914 0.032 0.000 2.532 182 V HA 0.534 4.652 4.120 -0.003 0.000 0.295 182 V C 0.092 176.217 176.094 0.052 0.000 1.041 182 V CA -1.043 61.313 62.300 0.093 0.000 0.926 182 V CB 1.605 33.520 31.823 0.155 0.000 0.992 182 V HN 0.896 nan 8.190 nan 0.000 0.457 183 N N 3.335 122.081 118.700 0.077 0.000 2.558 183 N HA 0.258 4.996 4.740 -0.003 0.000 0.242 183 N C 0.268 175.762 175.510 -0.027 0.000 0.979 183 N CA -0.444 52.623 53.050 0.028 0.000 0.931 183 N CB 1.028 39.550 38.487 0.057 0.000 1.122 183 N HN 0.621 nan 8.380 nan 0.000 0.508 184 K N 1.797 122.079 120.400 -0.197 0.000 2.546 184 K HA 0.032 4.350 4.320 -0.003 0.000 0.198 184 K C 0.072 176.478 176.600 -0.323 0.000 1.028 184 K CA 0.179 56.115 56.287 -0.586 0.000 1.150 184 K CB 0.059 32.192 32.500 -0.611 0.000 0.876 184 K HN 0.546 nan 8.250 nan 0.000 0.508 185 N N -0.822 117.846 118.700 -0.052 0.000 2.194 185 N HA 0.006 4.744 4.740 -0.003 0.000 0.231 185 N C -0.495 175.081 175.510 0.110 0.000 1.247 185 N CA -0.087 52.990 53.050 0.046 0.000 0.884 185 N CB 0.372 38.865 38.487 0.010 0.000 1.146 185 N HN 0.041 nan 8.380 nan 0.000 0.516 186 E N 0.394 120.696 120.200 0.169 0.000 2.186 186 E HA 0.523 4.871 4.350 -0.003 0.000 0.255 186 E C -1.080 175.652 176.600 0.220 0.000 0.881 186 E CA -0.871 55.622 56.400 0.156 0.000 0.752 186 E CB 1.099 30.864 29.700 0.108 0.000 1.176 186 E HN 0.150 nan 8.360 nan 0.000 0.421 187 V N 4.034 124.026 119.914 0.129 0.000 2.372 187 V HA 0.046 4.164 4.120 -0.003 0.000 0.261 187 V C 1.518 177.591 176.094 -0.035 0.000 1.055 187 V CA -0.088 62.199 62.300 -0.021 0.000 0.930 187 V CB 0.791 32.560 31.823 -0.089 0.000 1.031 187 V HN 0.778 nan 8.190 nan 0.000 0.479 188 V N 4.680 124.569 119.914 -0.042 0.000 2.453 188 V HA 0.218 4.336 4.120 -0.003 0.000 0.247 188 V C 1.327 177.389 176.094 -0.053 0.000 1.048 188 V CA 2.127 64.417 62.300 -0.016 0.000 1.049 188 V CB 0.005 31.848 31.823 0.033 0.000 0.672 188 V HN 1.029 nan 8.190 nan 0.000 0.457 189 G N -1.279 107.453 108.800 -0.113 0.000 2.435 189 G HA2 0.330 4.288 3.960 -0.003 0.000 0.228 189 G HA3 0.330 4.288 3.960 -0.003 0.000 0.228 189 G C -1.396 173.402 174.900 -0.169 0.000 1.198 189 G CA -0.598 44.434 45.100 -0.113 0.000 0.948 189 G HN 0.088 nan 8.290 nan 0.000 0.487 190 K N -0.798 119.510 120.400 -0.154 0.000 2.349 190 K HA 0.652 4.970 4.320 -0.003 0.000 0.243 190 K C -1.202 175.274 176.600 -0.206 0.000 1.058 190 K CA -0.968 55.210 56.287 -0.181 0.000 0.871 190 K CB 2.015 34.435 32.500 -0.133 0.000 1.337 190 K HN 0.207 nan 8.250 nan 0.000 0.469 191 L N 2.997 124.080 121.223 -0.234 0.000 2.456 191 L HA 0.125 4.463 4.340 -0.003 0.000 0.272 191 L C -1.910 174.829 176.870 -0.219 0.000 1.189 191 L CA -1.508 53.188 54.840 -0.241 0.000 0.846 191 L CB -0.277 41.628 42.059 -0.257 0.000 1.111 191 L HN 0.404 nan 8.230 nan 0.000 0.475 192 P HA 0.107 nan 4.420 nan 0.000 0.249 192 P C -0.857 176.325 177.300 -0.196 0.000 1.737 192 P CA 0.072 63.083 63.100 -0.150 0.000 1.128 192 P CB -0.209 31.432 31.700 -0.098 0.000 1.942 193 L N 2.943 124.010 121.223 -0.262 0.000 2.295 193 L HA 0.325 4.663 4.340 -0.003 0.000 0.285 193 L C 1.593 178.313 176.870 -0.251 0.000 1.035 193 L CA -0.618 54.023 54.840 -0.331 0.000 0.806 193 L CB 1.067 42.736 42.059 -0.650 0.000 1.214 193 L HN 0.059 nan 8.230 nan 0.000 0.426 194 N N 1.702 120.193 118.700 -0.348 0.000 2.305 194 N HA 0.019 4.757 4.740 -0.003 0.000 0.179 194 N C -0.768 174.568 175.510 -0.290 0.000 1.019 194 N CA 0.984 53.765 53.050 -0.448 0.000 0.869 194 N CB 0.380 38.355 38.487 -0.853 0.000 1.000 194 N HN 0.542 nan 8.380 nan 0.000 0.431 195 Y N -2.228 118.151 120.300 0.132 0.000 2.662 195 Y HA 0.523 5.071 4.550 -0.003 0.000 0.334 195 Y C -2.956 173.098 175.900 0.255 0.000 1.185 195 Y CA -2.629 55.585 58.100 0.189 0.000 1.074 195 Y CB 0.023 38.544 38.460 0.101 0.000 1.330 195 Y HN -0.191 nan 8.280 nan 0.000 0.458 196 P HA 0.401 nan 4.420 nan 0.000 0.274 196 P C -0.913 176.546 177.300 0.266 0.000 1.256 196 P CA -0.226 63.056 63.100 0.303 0.000 0.795 196 P CB 2.099 33.821 31.700 0.038 0.000 1.038 197 V N 0.326 120.355 119.914 0.192 0.000 2.925 197 V HA 0.424 4.542 4.120 -0.003 0.000 0.311 197 V C -0.024 176.130 176.094 0.100 0.000 1.104 197 V CA -0.735 61.654 62.300 0.149 0.000 0.954 197 V CB 2.464 34.385 31.823 0.164 0.000 1.022 197 V HN 0.508 nan 8.190 nan 0.000 0.427 198 V N 0.783 120.758 119.914 0.102 0.000 2.823 198 V HA 0.823 4.941 4.120 -0.003 0.000 0.312 198 V C -0.381 175.792 176.094 0.131 0.000 1.072 198 V CA -0.466 61.886 62.300 0.087 0.000 0.937 198 V CB 2.013 33.865 31.823 0.049 0.000 1.013 198 V HN 0.786 nan 8.190 nan 0.000 0.430 199 T N 4.596 119.218 114.554 0.114 0.000 2.797 199 T HA 0.753 5.102 4.350 -0.003 0.000 0.279 199 T C -0.645 174.183 174.700 0.214 0.000 0.991 199 T CA -0.007 62.177 62.100 0.140 0.000 0.979 199 T CB 1.207 70.124 68.868 0.080 0.000 0.943 199 T HN 0.570 nan 8.240 nan 0.000 0.444 200 I N 2.546 123.296 120.570 0.299 0.000 2.362 200 I HA 0.324 4.492 4.170 -0.003 0.000 0.289 200 I C 0.246 176.545 176.117 0.303 0.000 0.994 200 I CA -0.061 61.463 61.300 0.373 0.000 1.158 200 I CB 1.814 40.068 38.000 0.423 0.000 1.315 200 I HN 0.508 nan 8.210 nan 0.000 0.451 201 S N 4.948 120.773 115.700 0.208 0.000 2.480 201 S HA 0.643 5.111 4.470 -0.003 0.000 0.286 201 S C -0.379 174.275 174.600 0.090 0.000 1.180 201 S CA -0.593 57.677 58.200 0.117 0.000 1.075 201 S CB 1.249 64.483 63.200 0.056 0.000 0.996 201 S HN 0.293 nan 8.310 nan 0.000 0.487 202 V N 2.810 122.799 119.914 0.124 0.000 2.444 202 V HA 0.679 4.797 4.120 -0.003 0.000 0.294 202 V C 0.091 176.228 176.094 0.072 0.000 1.022 202 V CA -0.821 61.538 62.300 0.100 0.000 0.850 202 V CB 1.311 33.240 31.823 0.176 0.000 0.992 202 V HN 0.955 nan 8.190 nan 0.000 0.426 203 A N 4.121 126.967 122.820 0.042 0.000 2.301 203 A HA 0.765 5.083 4.320 -0.003 0.000 0.312 203 A C -0.208 177.419 177.584 0.073 0.000 1.182 203 A CA -0.632 51.438 52.037 0.055 0.000 0.826 203 A CB 0.927 19.961 19.000 0.056 0.000 1.134 203 A HN 0.775 nan 8.150 nan 0.000 0.501 204 K N 2.190 122.638 120.400 0.080 0.000 2.267 204 K HA 0.506 4.824 4.320 -0.003 0.000 0.282 204 K C -1.411 175.264 176.600 0.124 0.000 1.078 204 K CA 0.038 56.380 56.287 0.092 0.000 0.903 204 K CB 0.657 33.197 32.500 0.066 0.000 1.111 204 K HN 0.336 nan 8.250 nan 0.000 0.475 205 V N 5.292 125.324 119.914 0.197 0.000 2.443 205 V HA 0.242 4.360 4.120 -0.003 0.000 0.293 205 V C 0.288 176.556 176.094 0.290 0.000 1.021 205 V CA -0.626 61.826 62.300 0.254 0.000 0.848 205 V CB 0.932 32.999 31.823 0.407 0.000 0.998 205 V HN 1.099 nan 8.190 nan 0.000 0.424 206 D N 3.439 123.944 120.400 0.174 0.000 3.927 206 D HA -0.292 4.347 4.640 -0.003 0.000 0.142 206 D C 1.373 177.692 176.300 0.030 0.000 0.830 206 D CA 2.372 56.446 54.000 0.123 0.000 1.091 206 D CB -0.198 40.733 40.800 0.219 0.000 0.495 206 D HN 0.810 nan 8.370 nan 0.000 0.489 207 K N -0.138 120.185 120.400 -0.129 0.000 2.440 207 K HA 0.208 4.526 4.320 -0.003 0.000 0.206 207 K C -0.327 176.023 176.600 -0.416 0.000 1.025 207 K CA -0.180 55.925 56.287 -0.304 0.000 1.135 207 K CB 0.223 32.487 32.500 -0.394 0.000 0.856 207 K HN 0.376 nan 8.250 nan 0.000 0.502 208 Y N 0.937 121.291 120.300 0.091 0.000 2.487 208 Y HA 0.453 5.001 4.550 -0.003 0.000 0.337 208 Y C -0.173 175.736 175.900 0.015 0.000 1.076 208 Y CA -1.288 56.846 58.100 0.057 0.000 1.115 208 Y CB 1.649 40.178 38.460 0.115 0.000 1.235 208 Y HN -0.151 nan 8.280 nan 0.000 0.468 209 L N 2.982 124.275 121.223 0.117 0.000 2.322 209 L HA 0.699 5.037 4.340 -0.003 0.000 0.281 209 L C -1.034 175.803 176.870 -0.055 0.000 1.014 209 L CA -0.936 53.928 54.840 0.039 0.000 0.815 209 L CB 1.546 43.625 42.059 0.032 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.421 210 V N 3.824 123.694 119.914 -0.074 0.000 2.577 210 V HA 0.364 4.482 4.120 -0.003 0.000 0.303 210 V C -0.084 175.942 176.094 -0.113 0.000 1.042 210 V CA -0.636 61.562 62.300 -0.169 0.000 0.872 210 V CB 2.697 34.366 31.823 -0.257 0.000 0.998 210 V HN 0.400 nan 8.190 nan 0.000 0.423 211 V N 4.087 123.910 119.914 -0.152 0.000 2.583 211 V HA 0.296 4.414 4.120 -0.003 0.000 0.287 211 V C 0.443 176.345 176.094 -0.321 0.000 1.051 211 V CA 0.086 62.267 62.300 -0.198 0.000 1.010 211 V CB 1.153 32.854 31.823 -0.203 0.000 0.988 211 V HN 1.140 nan 8.190 nan 0.000 0.478 212 D N 3.625 123.792 120.400 -0.389 0.000 2.927 212 D HA -0.118 4.520 4.640 -0.003 0.000 0.236 212 D C -2.325 173.859 176.300 -0.193 0.000 1.163 212 D CA -0.029 53.716 54.000 -0.426 0.000 0.801 212 D CB -0.076 40.162 40.800 -0.937 0.000 0.975 212 D HN 0.401 nan 8.370 nan 0.000 0.413 213 P HA 0.151 nan 4.420 nan 0.000 0.276 213 P C 0.051 177.356 177.300 0.009 0.000 1.230 213 P CA -0.195 62.895 63.100 -0.015 0.000 0.776 213 P CB 0.799 32.514 31.700 0.025 0.000 0.888 214 D N 2.533 122.951 120.400 0.031 0.000 2.440 214 D HA -0.002 4.636 4.640 -0.003 0.000 0.269 214 D C 1.330 177.673 176.300 0.072 0.000 1.249 214 D CA -0.499 53.529 54.000 0.046 0.000 1.055 214 D CB -0.232 40.594 40.800 0.043 0.000 1.104 214 D HN 0.053 nan 8.370 nan 0.000 0.561 215 L N -0.002 121.270 121.223 0.082 0.000 1.989 215 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 215 L C 1.588 178.497 176.870 0.064 0.000 1.071 215 L CA 2.043 56.941 54.840 0.096 0.000 0.749 215 L CB -1.042 41.072 42.059 0.093 0.000 0.890 215 L HN 0.378 nan 8.230 nan 0.000 0.431 216 D N -0.646 119.783 120.400 0.048 0.000 2.117 216 D HA -0.184 4.454 4.640 -0.003 0.000 0.197 216 D C 2.165 178.489 176.300 0.040 0.000 0.987 216 D CA 1.295 55.313 54.000 0.031 0.000 0.829 216 D CB -0.004 40.807 40.800 0.017 0.000 0.961 216 D HN 0.451 nan 8.370 nan 0.000 0.460 217 E N 0.470 120.712 120.200 0.069 0.000 2.077 217 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 217 E C 1.974 178.627 176.600 0.087 0.000 0.989 217 E CA 0.817 57.280 56.400 0.104 0.000 0.800 217 E CB 0.007 29.796 29.700 0.149 0.000 0.746 217 E HN 0.381 nan 8.360 nan 0.000 0.452 218 E N 0.079 120.324 120.200 0.076 0.000 2.150 218 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 218 E C 2.062 178.693 176.600 0.052 0.000 0.985 218 E CA 1.234 57.677 56.400 0.071 0.000 0.814 218 E CB 0.056 29.811 29.700 0.092 0.000 0.752 218 E HN 0.218 nan 8.360 nan 0.000 0.466 219 S N 0.606 116.329 115.700 0.039 0.000 2.522 219 S HA -0.042 4.426 4.470 -0.003 0.000 0.227 219 S C 1.932 176.541 174.600 0.016 0.000 0.986 219 S CA 0.433 58.644 58.200 0.018 0.000 0.929 219 S CB -0.404 62.799 63.200 0.005 0.000 0.769 219 S HN 0.405 nan 8.310 nan 0.000 0.529 220 I N -1.037 119.548 120.570 0.025 0.000 4.139 220 I HA 0.378 4.546 4.170 -0.003 0.000 0.335 220 I C 0.787 176.930 176.117 0.043 0.000 1.327 220 I CA -0.798 60.514 61.300 0.020 0.000 1.112 220 I CB -0.143 37.855 38.000 -0.003 0.000 1.058 220 I HN 0.203 nan 8.210 nan 0.000 0.396 221 M N 0.638 120.275 119.600 0.061 0.000 2.245 221 M HA 0.232 4.710 4.480 -0.003 0.000 0.330 221 M C 0.056 176.388 176.300 0.054 0.000 1.098 221 M CA 0.410 55.755 55.300 0.076 0.000 1.172 221 M CB 0.591 33.238 32.600 0.079 0.000 1.467 221 M HN -0.095 nan 8.290 nan 0.000 0.454 222 D N 1.616 122.050 120.400 0.056 0.000 2.091 222 D HA 0.255 4.894 4.640 -0.003 0.000 0.199 222 D C 0.392 176.711 176.300 0.032 0.000 0.980 222 D CA 1.639 55.662 54.000 0.039 0.000 0.831 222 D CB 0.141 40.964 40.800 0.038 0.000 0.987 222 D HN 0.745 nan 8.370 nan 0.000 0.460 223 A N -0.633 122.209 122.820 0.037 0.000 2.601 223 A HA 0.561 4.879 4.320 -0.003 0.000 0.291 223 A C -1.347 176.255 177.584 0.031 0.000 1.075 223 A CA -0.819 51.233 52.037 0.026 0.000 0.671 223 A CB 1.532 20.541 19.000 0.016 0.000 1.277 223 A HN 0.051 nan 8.150 nan 0.000 0.417 224 K N 0.159 120.570 120.400 0.018 0.000 2.395 224 K HA 0.884 5.202 4.320 -0.003 0.000 0.247 224 K C -1.481 175.106 176.600 -0.021 0.000 0.973 224 K CA -0.652 55.645 56.287 0.016 0.000 0.828 224 K CB 2.293 34.807 32.500 0.023 0.000 1.272 224 K HN 0.855 nan 8.250 nan 0.000 0.439 225 I N 1.112 121.663 120.570 -0.032 0.000 2.533 225 I HA 0.308 4.476 4.170 -0.003 0.000 0.290 225 I C -1.575 174.410 176.117 -0.220 0.000 1.056 225 I CA -0.430 60.772 61.300 -0.164 0.000 1.057 225 I CB 2.374 40.270 38.000 -0.174 0.000 1.240 225 I HN 0.801 nan 8.210 nan 0.000 0.423 226 S N 6.854 122.345 115.700 -0.348 0.000 2.478 226 S HA 0.633 5.101 4.470 -0.003 0.000 0.312 226 S C -0.955 173.394 174.600 -0.419 0.000 1.094 226 S CA -0.377 57.694 58.200 -0.216 0.000 1.081 226 S CB 0.964 64.109 63.200 -0.093 0.000 1.007 226 S HN 0.376 nan 8.310 nan 0.000 0.475 227 F N 1.166 121.104 119.950 -0.020 0.000 2.469 227 F HA 0.530 5.055 4.527 -0.003 0.000 0.332 227 F C 0.721 176.391 175.800 -0.216 0.000 1.103 227 F CA -0.626 57.274 58.000 -0.167 0.000 0.979 227 F CB 1.769 40.659 39.000 -0.183 0.000 1.137 227 F HN 0.353 nan 8.300 nan 0.000 0.463 228 S N 2.214 117.806 115.700 -0.180 0.000 2.454 228 S HA 0.633 5.101 4.470 -0.003 0.000 0.306 228 S C -1.379 173.035 174.600 -0.311 0.000 1.100 228 S CA -0.603 57.519 58.200 -0.130 0.000 1.087 228 S CB 0.614 63.781 63.200 -0.054 0.000 1.019 228 S HN 0.423 nan 8.310 nan 0.000 0.480 229 Y N 0.752 121.088 120.300 0.061 0.000 2.499 229 Y HA 0.493 5.041 4.550 -0.003 0.000 0.347 229 Y C 0.979 176.862 175.900 -0.029 0.000 0.987 229 Y CA -0.969 57.139 58.100 0.014 0.000 1.044 229 Y CB 1.609 40.069 38.460 0.001 0.000 1.245 229 Y HN 0.627 nan 8.280 nan 0.000 0.461 230 T N -1.523 113.071 114.554 0.068 0.000 2.902 230 T HA 0.293 4.641 4.350 -0.003 0.000 0.280 230 T C -2.230 172.389 174.700 -0.134 0.000 0.992 230 T CA -2.240 59.767 62.100 -0.156 0.000 1.015 230 T CB 1.659 70.261 68.868 -0.443 0.000 1.044 230 T HN 0.291 nan 8.240 nan 0.000 0.520 231 P HA -0.113 nan 4.420 nan 0.000 0.216 231 P C 1.037 178.270 177.300 -0.111 0.000 1.150 231 P CA 1.108 64.135 63.100 -0.120 0.000 0.843 231 P CB -0.077 31.566 31.700 -0.095 0.000 0.787 232 D N -0.787 119.525 120.400 -0.147 0.000 2.338 232 D HA -0.030 4.608 4.640 -0.003 0.000 0.239 232 D C 0.250 176.514 176.300 -0.060 0.000 1.095 232 D CA 0.023 53.968 54.000 -0.093 0.000 0.888 232 D CB -0.372 40.373 40.800 -0.091 0.000 0.899 232 D HN -0.045 nan 8.370 nan 0.000 0.525 233 L N -0.292 120.906 121.223 -0.043 0.000 3.717 233 L HA -0.218 4.121 4.340 -0.003 0.000 0.411 233 L C 0.139 177.087 176.870 0.129 0.000 1.233 233 L CA 0.488 55.342 54.840 0.024 0.000 0.917 233 L CB -2.303 39.707 42.059 -0.081 0.000 1.902 233 L HN 0.228 nan 8.230 nan 0.000 0.894 234 K N 0.150 120.606 120.400 0.093 0.000 2.205 234 K HA 0.528 4.846 4.320 -0.003 0.000 0.279 234 K C 0.460 177.121 176.600 0.102 0.000 1.027 234 K CA -0.721 55.614 56.287 0.080 0.000 0.932 234 K CB 0.654 33.161 32.500 0.012 0.000 1.032 234 K HN 0.220 nan 8.250 nan 0.000 0.466 235 I N 4.173 124.773 120.570 0.050 0.000 2.556 235 I HA -0.047 4.121 4.170 -0.003 0.000 0.284 235 I C 0.712 176.786 176.117 -0.072 0.000 1.114 235 I CA -0.072 61.162 61.300 -0.110 0.000 1.418 235 I CB 1.125 39.089 38.000 -0.060 0.000 1.394 235 I HN 0.456 nan 8.210 nan 0.000 0.552 236 V N 4.931 124.779 119.914 -0.111 0.000 3.451 236 V HA 0.430 4.548 4.120 -0.003 0.000 0.288 236 V C 0.476 176.543 176.094 -0.046 0.000 1.502 236 V CA 0.367 62.641 62.300 -0.044 0.000 1.026 236 V CB 0.786 32.605 31.823 -0.006 0.000 0.840 236 V HN 0.955 nan 8.190 nan 0.000 0.437 237 G N 0.244 108.996 108.800 -0.081 0.000 2.633 237 G HA2 0.570 4.528 3.960 -0.003 0.000 0.299 237 G HA3 0.570 4.528 3.960 -0.003 0.000 0.299 237 G C -1.705 173.121 174.900 -0.124 0.000 1.501 237 G CA -0.449 44.604 45.100 -0.078 0.000 0.887 237 G HN 0.009 nan 8.290 nan 0.000 0.561 238 I N 0.405 120.891 120.570 -0.141 0.000 2.533 238 I HA 0.545 4.713 4.170 -0.003 0.000 0.290 238 I C -0.675 175.311 176.117 -0.218 0.000 1.056 238 I CA -0.833 60.310 61.300 -0.261 0.000 1.057 238 I CB 2.661 40.505 38.000 -0.261 0.000 1.240 238 I HN 0.453 nan 8.210 nan 0.000 0.423 239 Q N 5.861 125.502 119.800 -0.264 0.000 2.294 239 Q HA 0.316 4.654 4.340 -0.003 0.000 0.264 239 Q C -1.107 174.784 176.000 -0.182 0.000 0.992 239 Q CA -0.656 55.042 55.803 -0.174 0.000 0.747 239 Q CB 1.715 30.385 28.738 -0.114 0.000 1.262 239 Q HN 0.502 nan 8.270 nan 0.000 0.452 240 K N 1.973 122.287 120.400 -0.143 0.000 2.237 240 K HA 0.572 4.891 4.320 -0.003 0.000 0.270 240 K C -0.921 175.641 176.600 -0.064 0.000 1.015 240 K CA -0.050 56.174 56.287 -0.105 0.000 0.949 240 K CB 1.008 33.462 32.500 -0.076 0.000 0.976 240 K HN 0.595 nan 8.250 nan 0.000 0.472 241 S N 0.629 116.303 115.700 -0.043 0.000 2.564 241 S HA 0.779 5.247 4.470 -0.003 0.000 0.274 241 S C -1.339 173.258 174.600 -0.005 0.000 1.124 241 S CA 0.236 58.423 58.200 -0.020 0.000 0.869 241 S CB 1.632 64.824 63.200 -0.014 0.000 1.105 241 S HN 1.082 nan 8.310 nan 0.000 0.472 242 G N 2.335 111.136 108.800 0.002 0.000 2.515 242 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.686 242 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.686 242 G C -0.165 174.738 174.900 0.005 0.000 1.274 242 G CA -0.424 44.682 45.100 0.009 0.000 0.874 242 G HN 0.648 nan 8.290 nan 0.000 0.631 243 K N 0.032 120.437 120.400 0.007 0.000 2.288 243 K HA 0.131 4.449 4.320 -0.003 0.000 0.201 243 K C 1.685 178.288 176.600 0.005 0.000 1.048 243 K CA 0.940 57.229 56.287 0.004 0.000 0.956 243 K CB 0.170 32.672 32.500 0.003 0.000 0.746 243 K HN 0.761 nan 8.250 nan 0.000 0.461 244 G N 0.752 109.557 108.800 0.008 0.000 2.557 244 G HA2 0.300 4.258 3.960 -0.003 0.000 0.302 244 G HA3 0.300 4.258 3.960 -0.003 0.000 0.302 244 G C -0.351 174.553 174.900 0.008 0.000 1.311 244 G CA -0.532 44.574 45.100 0.010 0.000 1.030 244 G HN 0.183 nan 8.290 nan 0.000 0.509 245 S N -1.685 114.021 115.700 0.009 0.000 2.786 245 S HA 0.834 5.303 4.470 -0.003 0.000 0.307 245 S C -0.358 174.250 174.600 0.013 0.000 1.121 245 S CA -0.702 57.503 58.200 0.008 0.000 0.975 245 S CB 1.818 65.022 63.200 0.006 0.000 1.220 245 S HN 0.635 nan 8.310 nan 0.000 0.550 246 M N 1.751 121.359 119.600 0.014 0.000 2.413 246 M HA 0.361 4.840 4.480 -0.003 0.000 0.287 246 M C -0.651 175.660 176.300 0.018 0.000 1.186 246 M CA -0.382 54.930 55.300 0.020 0.000 0.927 246 M CB 2.403 35.019 32.600 0.027 0.000 1.715 246 M HN 1.078 nan 8.290 nan 0.000 0.478 247 S N 2.629 118.340 115.700 0.018 0.000 2.645 247 S HA 0.420 4.889 4.470 -0.003 0.000 0.266 247 S C 0.988 175.602 174.600 0.023 0.000 1.258 247 S CA -0.713 57.495 58.200 0.015 0.000 0.990 247 S CB 0.729 63.934 63.200 0.007 0.000 0.967 247 S HN 0.788 nan 8.310 nan 0.000 0.556 248 L N 0.772 122.007 121.223 0.020 0.000 1.990 248 L HA -0.201 4.137 4.340 -0.003 0.000 0.213 248 L C 3.050 179.938 176.870 0.029 0.000 1.072 248 L CA 1.808 56.663 54.840 0.025 0.000 0.755 248 L CB -0.758 41.311 42.059 0.018 0.000 0.889 248 L HN 0.768 nan 8.230 nan 0.000 0.432 249 Q N -0.500 119.312 119.800 0.019 0.000 2.224 249 Q HA -0.184 4.154 4.340 -0.003 0.000 0.203 249 Q C 1.822 177.836 176.000 0.022 0.000 0.970 249 Q CA 1.128 56.941 55.803 0.016 0.000 0.865 249 Q CB -0.052 28.689 28.738 0.005 0.000 0.922 249 Q HN 0.474 nan 8.270 nan 0.000 0.445 250 D N 0.746 121.162 120.400 0.026 0.000 2.104 250 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 250 D C 1.787 178.128 176.300 0.069 0.000 0.994 250 D CA 1.107 55.130 54.000 0.038 0.000 0.830 250 D CB -0.131 40.691 40.800 0.036 0.000 0.959 250 D HN 0.261 nan 8.370 nan 0.000 0.452 251 I N 0.911 121.532 120.570 0.086 0.000 2.226 251 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 251 I C 2.224 178.419 176.117 0.130 0.000 1.100 251 I CA 0.942 62.332 61.300 0.150 0.000 1.374 251 I CB -0.134 37.946 38.000 0.134 0.000 1.057 251 I HN -0.077 nan 8.210 nan 0.000 0.413 252 D N 0.820 121.260 120.400 0.068 0.000 2.106 252 D HA -0.248 4.390 4.640 -0.003 0.000 0.191 252 D C 2.173 178.470 176.300 -0.004 0.000 0.997 252 D CA 1.784 55.801 54.000 0.028 0.000 0.834 252 D CB -0.062 40.749 40.800 0.018 0.000 0.956 252 D HN 0.378 nan 8.370 nan 0.000 0.448 253 Q N -0.288 119.515 119.800 0.005 0.000 2.119 253 Q HA -0.046 4.292 4.340 -0.003 0.000 0.201 253 Q C 2.260 178.246 176.000 -0.022 0.000 0.972 253 Q CA 1.274 57.070 55.803 -0.011 0.000 0.847 253 Q CB -0.129 28.610 28.738 0.000 0.000 0.903 253 Q HN 0.314 nan 8.270 nan 0.000 0.433 254 A N 1.496 124.329 122.820 0.022 0.000 1.908 254 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 254 A C 1.965 179.452 177.584 -0.161 0.000 1.181 254 A CA 1.967 54.038 52.037 0.057 0.000 0.627 254 A CB -0.547 18.602 19.000 0.249 0.000 0.818 254 A HN 0.447 nan 8.150 nan 0.000 0.445 255 E N 0.406 120.372 120.200 -0.390 0.000 2.072 255 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 255 E C 1.730 178.106 176.600 -0.373 0.000 0.982 255 E CA 1.573 57.451 56.400 -0.870 0.000 0.803 255 E CB -0.536 28.698 29.700 -0.777 0.000 0.755 255 E HN 0.512 nan 8.360 nan 0.000 0.453 256 N N 0.022 118.601 118.700 -0.203 0.000 2.036 256 N HA -0.150 4.588 4.740 -0.003 0.000 0.195 256 N C 1.700 177.133 175.510 -0.129 0.000 1.037 256 N CA 2.463 55.434 53.050 -0.133 0.000 0.855 256 N CB -0.629 37.808 38.487 -0.083 0.000 1.033 256 N HN 0.360 nan 8.380 nan 0.000 0.423 257 T N 1.315 115.807 114.554 -0.103 0.000 2.708 257 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 257 T C 2.012 176.671 174.700 -0.068 0.000 1.037 257 T CA 1.539 63.598 62.100 -0.068 0.000 1.146 257 T CB -0.492 68.356 68.868 -0.034 0.000 0.865 257 T HN 0.369 nan 8.240 nan 0.000 0.435 258 A N 1.650 124.423 122.820 -0.078 0.000 1.908 258 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 258 A C 2.315 179.829 177.584 -0.117 0.000 1.181 258 A CA 2.117 54.165 52.037 0.018 0.000 0.627 258 A CB -0.664 18.379 19.000 0.072 0.000 0.818 258 A HN 0.443 nan 8.150 nan 0.000 0.445 259 R N 0.239 120.551 120.500 -0.312 0.000 2.073 259 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 259 R C 2.430 178.497 176.300 -0.388 0.000 1.134 259 R CA 2.063 57.777 56.100 -0.643 0.000 0.952 259 R CB -0.317 29.706 30.300 -0.463 0.000 0.850 259 R HN 0.647 nan 8.270 nan 0.000 0.433 260 S N -1.273 114.297 115.700 -0.215 0.000 2.481 260 S HA -0.047 4.421 4.470 -0.003 0.000 0.231 260 S C 1.645 176.185 174.600 -0.100 0.000 0.996 260 S CA 1.248 59.362 58.200 -0.143 0.000 0.942 260 S CB 0.009 63.151 63.200 -0.097 0.000 0.768 260 S HN 0.321 nan 8.310 nan 0.000 0.520 261 T N 2.497 117.007 114.554 -0.073 0.000 2.851 261 T HA 0.223 4.571 4.350 -0.003 0.000 0.262 261 T C 2.275 176.961 174.700 -0.024 0.000 1.043 261 T CA 1.007 63.116 62.100 0.014 0.000 1.140 261 T CB -0.730 68.217 68.868 0.130 0.000 0.872 261 T HN 0.589 nan 8.240 nan 0.000 0.446 262 A N 1.520 124.278 122.820 -0.104 0.000 1.927 262 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 262 A C 2.555 180.063 177.584 -0.126 0.000 1.185 262 A CA 1.816 53.775 52.037 -0.130 0.000 0.639 262 A CB -1.258 17.531 19.000 -0.352 0.000 0.820 262 A HN 0.363 nan 8.150 nan 0.000 0.451 263 V N 0.027 119.853 119.914 -0.146 0.000 2.255 263 V HA -0.339 3.779 4.120 -0.003 0.000 0.247 263 V C 2.436 178.482 176.094 -0.080 0.000 1.051 263 V CA 2.551 64.785 62.300 -0.110 0.000 1.018 263 V CB -0.867 30.893 31.823 -0.106 0.000 0.641 263 V HN 0.592 nan 8.190 nan 0.000 0.445 264 K N -0.189 120.170 120.400 -0.068 0.000 2.026 264 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 264 K C 2.119 178.673 176.600 -0.076 0.000 1.048 264 K CA 1.533 57.787 56.287 -0.055 0.000 0.929 264 K CB -0.463 32.020 32.500 -0.029 0.000 0.713 264 K HN 0.259 nan 8.250 nan 0.000 0.439 265 L N 1.306 122.462 121.223 -0.112 0.000 2.056 265 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 265 L C 1.896 178.697 176.870 -0.116 0.000 1.078 265 L CA 1.425 56.158 54.840 -0.178 0.000 0.749 265 L CB -0.255 41.620 42.059 -0.307 0.000 0.901 265 L HN 0.138 nan 8.230 nan 0.000 0.433 266 L N -0.809 120.363 121.223 -0.086 0.000 2.046 266 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 266 L C 2.507 179.342 176.870 -0.059 0.000 1.077 266 L CA 1.436 56.239 54.840 -0.062 0.000 0.747 266 L CB -0.521 41.506 42.059 -0.052 0.000 0.896 266 L HN 0.344 nan 8.230 nan 0.000 0.432 267 E N -0.375 119.790 120.200 -0.059 0.000 2.077 267 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 267 E C 2.067 178.636 176.600 -0.052 0.000 0.989 267 E CA 1.234 57.601 56.400 -0.054 0.000 0.800 267 E CB -0.034 29.635 29.700 -0.052 0.000 0.746 267 E HN 0.475 nan 8.360 nan 0.000 0.452 268 E N 0.549 120.723 120.200 -0.043 0.000 2.106 268 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 268 E C 2.154 178.794 176.600 0.067 0.000 0.984 268 E CA 0.340 56.733 56.400 -0.012 0.000 0.806 268 E CB 0.071 29.773 29.700 0.004 0.000 0.750 268 E HN 0.062 nan 8.360 nan 0.000 0.458 269 L N 1.604 122.843 121.223 0.027 0.000 2.042 269 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 269 L C 1.910 178.776 176.870 -0.007 0.000 1.076 269 L CA 1.896 56.753 54.840 0.028 0.000 0.749 269 L CB -0.238 41.793 42.059 -0.046 0.000 0.893 269 L HN -0.057 nan 8.230 nan 0.000 0.432 270 K N -0.571 119.794 120.400 -0.058 0.000 2.057 270 K HA -0.189 4.129 4.320 -0.003 0.000 0.207 270 K C 2.161 178.714 176.600 -0.078 0.000 1.049 270 K CA 1.636 57.867 56.287 -0.094 0.000 0.931 270 K CB -0.167 32.282 32.500 -0.085 0.000 0.714 270 K HN 0.277 nan 8.250 nan 0.000 0.440 271 K N -0.063 120.287 120.400 -0.084 0.000 2.074 271 K HA -0.203 4.115 4.320 -0.003 0.000 0.209 271 K C 1.996 178.503 176.600 -0.155 0.000 1.048 271 K CA 1.758 57.964 56.287 -0.135 0.000 0.926 271 K CB -0.187 32.196 32.500 -0.195 0.000 0.713 271 K HN 0.297 nan 8.250 nan 0.000 0.444 272 H N -0.011 119.023 119.070 -0.061 0.000 2.357 272 H HA -0.013 4.541 4.556 -0.003 0.000 0.301 272 H C 1.702 176.998 175.328 -0.053 0.000 1.082 272 H CA 1.227 57.245 56.048 -0.050 0.000 1.342 272 H CB 0.115 29.847 29.762 -0.051 0.000 1.389 272 H HN 0.049 nan 8.280 nan 0.000 0.511 273 L N -0.761 120.480 121.223 0.029 0.000 2.492 273 L HA 0.127 4.465 4.340 -0.003 0.000 0.223 273 L C 1.053 177.901 176.870 -0.038 0.000 1.132 273 L CA 0.438 55.255 54.840 -0.039 0.000 0.850 273 L CB -0.066 41.876 42.059 -0.195 0.000 0.966 273 L HN 0.492 nan 8.230 nan 0.000 0.454 274 G N 1.358 110.135 108.800 -0.039 0.000 2.289 274 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.280 274 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.280 274 G C 0.365 175.238 174.900 -0.044 0.000 1.089 274 G CA 0.154 45.233 45.100 -0.034 0.000 0.939 274 G HN 0.277 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.527 120.570 -0.071 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 275 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494