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_E DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 2.727 118.421 115.700 -0.011 0.000 2.508 2 S HA 0.919 5.387 4.470 -0.003 0.000 0.284 2 S C -0.747 173.847 174.600 -0.010 0.000 1.192 2 S CA 0.282 58.475 58.200 -0.012 0.000 1.070 2 S CB 0.993 64.185 63.200 -0.013 0.000 1.004 2 S HN 0.894 nan 8.310 nan 0.000 0.493 3 S N 2.627 118.320 115.700 -0.011 0.000 2.556 3 S HA 0.505 4.973 4.470 -0.003 0.000 0.271 3 S C -0.704 173.891 174.600 -0.008 0.000 1.135 3 S CA -0.952 57.243 58.200 -0.008 0.000 0.858 3 S CB 0.769 63.965 63.200 -0.007 0.000 1.114 3 S HN 0.661 nan 8.310 nan 0.000 0.468 4 T N 4.149 118.700 114.554 -0.005 0.000 2.866 4 T HA 0.231 4.579 4.350 -0.003 0.000 0.293 4 T C -2.201 172.498 174.700 -0.002 0.000 1.005 4 T CA -0.210 61.889 62.100 -0.003 0.000 1.162 4 T CB -0.603 68.265 68.868 -0.000 0.000 0.968 4 T HN 0.575 nan 8.240 nan 0.000 0.530 5 P HA 0.107 nan 4.420 nan 0.000 0.266 5 P C 0.685 177.991 177.300 0.009 0.000 1.215 5 P CA -0.183 62.918 63.100 0.002 0.000 0.763 5 P CB 0.772 32.473 31.700 0.003 0.000 0.806 6 S N 2.867 118.572 115.700 0.009 0.000 2.470 6 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 6 S C 1.227 175.838 174.600 0.018 0.000 1.006 6 S CA 0.737 58.943 58.200 0.011 0.000 0.934 6 S CB -0.708 62.496 63.200 0.006 0.000 0.778 6 S HN 0.486 nan 8.310 nan 0.000 0.517 7 N N 1.384 120.100 118.700 0.026 0.000 2.402 7 N HA 0.175 4.913 4.740 -0.003 0.000 0.174 7 N C 0.914 176.462 175.510 0.063 0.000 1.027 7 N CA 0.628 53.701 53.050 0.038 0.000 0.891 7 N CB -0.981 37.532 38.487 0.044 0.000 1.016 7 N HN 0.577 nan 8.380 nan 0.000 0.439 8 Q N 0.911 120.755 119.800 0.072 0.000 2.300 8 Q HA 0.185 4.522 4.340 -0.003 0.000 0.280 8 Q C -0.554 175.491 176.000 0.075 0.000 1.033 8 Q CA -0.090 55.770 55.803 0.096 0.000 0.903 8 Q CB -0.598 28.174 28.738 0.056 0.000 1.195 8 Q HN 0.433 nan 8.270 nan 0.000 0.386 9 N N 0.321 119.083 118.700 0.102 0.000 2.452 9 N HA 0.357 5.095 4.740 -0.003 0.000 0.266 9 N C 0.097 175.634 175.510 0.045 0.000 1.209 9 N CA 0.779 53.872 53.050 0.073 0.000 0.929 9 N CB 0.825 39.372 38.487 0.100 0.000 1.063 9 N HN 0.922 nan 8.380 nan 0.000 0.472 10 I N 2.780 123.368 120.570 0.030 0.000 2.357 10 I HA 0.214 4.382 4.170 -0.003 0.000 0.300 10 I C 0.601 176.729 176.117 0.018 0.000 1.159 10 I CA -0.367 60.945 61.300 0.021 0.000 1.339 10 I CB -1.127 36.882 38.000 0.015 0.000 1.458 10 I HN 0.685 nan 8.210 nan 0.000 0.577 11 I N 7.872 128.453 120.570 0.018 0.000 2.436 11 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 11 I C -1.558 174.562 176.117 0.005 0.000 1.083 11 I CA -1.493 59.815 61.300 0.013 0.000 1.372 11 I CB 0.972 38.981 38.000 0.015 0.000 1.408 11 I HN 0.540 nan 8.210 nan 0.000 0.516 12 P HA -0.033 nan 4.420 nan 0.000 0.269 12 P C 0.886 178.182 177.300 -0.006 0.000 1.200 12 P CA 0.064 63.163 63.100 -0.002 0.000 0.779 12 P CB 0.487 32.185 31.700 -0.004 0.000 0.841 13 I N 0.294 120.861 120.570 -0.005 0.000 2.118 13 I HA -0.299 3.869 4.170 -0.003 0.000 0.241 13 I C 1.877 177.986 176.117 -0.013 0.000 1.070 13 I CA 1.624 62.921 61.300 -0.006 0.000 1.327 13 I CB -0.874 37.124 38.000 -0.003 0.000 1.034 13 I HN 0.240 nan 8.210 nan 0.000 0.405 14 I N 1.065 121.627 120.570 -0.013 0.000 2.118 14 I HA -0.310 3.858 4.170 -0.003 0.000 0.241 14 I C 2.622 178.721 176.117 -0.028 0.000 1.070 14 I CA 1.819 63.108 61.300 -0.018 0.000 1.327 14 I CB -0.725 37.266 38.000 -0.015 0.000 1.034 14 I HN 0.167 nan 8.210 nan 0.000 0.405 15 K N 0.980 121.363 120.400 -0.028 0.000 2.152 15 K HA -0.252 4.066 4.320 -0.003 0.000 0.206 15 K C 2.228 178.792 176.600 -0.060 0.000 1.048 15 K CA 1.534 57.797 56.287 -0.039 0.000 0.933 15 K CB -0.084 32.399 32.500 -0.027 0.000 0.721 15 K HN 0.201 nan 8.250 nan 0.000 0.447 16 K N 0.328 120.697 120.400 -0.051 0.000 2.002 16 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 16 K C 2.372 178.914 176.600 -0.097 0.000 1.048 16 K CA 1.970 58.217 56.287 -0.067 0.000 0.930 16 K CB -0.201 32.280 32.500 -0.033 0.000 0.714 16 K HN 0.304 nan 8.250 nan 0.000 0.438 17 E N 0.786 120.947 120.200 -0.064 0.000 2.070 17 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 17 E C 1.867 178.406 176.600 -0.101 0.000 1.004 17 E CA 2.067 58.430 56.400 -0.062 0.000 0.805 17 E CB -1.086 28.595 29.700 -0.032 0.000 0.744 17 E HN 0.494 nan 8.360 nan 0.000 0.451 18 S N 0.284 115.925 115.700 -0.099 0.000 2.372 18 S HA -0.173 4.295 4.470 -0.003 0.000 0.227 18 S C 2.162 176.651 174.600 -0.185 0.000 1.044 18 S CA 1.631 59.765 58.200 -0.109 0.000 1.050 18 S CB -0.414 62.735 63.200 -0.086 0.000 0.901 18 S HN 0.597 nan 8.310 nan 0.000 0.447 19 I N 0.858 121.266 120.570 -0.269 0.000 2.286 19 I HA -0.090 4.078 4.170 -0.003 0.000 0.245 19 I C 2.134 177.748 176.117 -0.838 0.000 1.104 19 I CA 0.704 61.696 61.300 -0.513 0.000 1.397 19 I CB -0.482 37.217 38.000 -0.501 0.000 1.072 19 I HN 0.133 nan 8.210 nan 0.000 0.417 20 V N 0.191 119.787 119.914 -0.531 0.000 2.358 20 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 20 V C 2.533 178.516 176.094 -0.184 0.000 1.047 20 V CA 2.040 64.135 62.300 -0.342 0.000 1.035 20 V CB -0.642 31.158 31.823 -0.038 0.000 0.658 20 V HN 0.360 nan 8.190 nan 0.000 0.452 21 S N 0.099 115.720 115.700 -0.131 0.000 2.400 21 S HA -0.124 4.344 4.470 -0.003 0.000 0.232 21 S C 1.868 176.422 174.600 -0.077 0.000 1.025 21 S CA 1.445 59.606 58.200 -0.065 0.000 0.993 21 S CB -0.340 62.831 63.200 -0.049 0.000 0.808 21 S HN 0.469 nan 8.310 nan 0.000 0.478 22 L N -0.204 120.942 121.223 -0.128 0.000 2.072 22 L HA -0.010 4.328 4.340 -0.003 0.000 0.205 22 L C 2.106 178.989 176.870 0.022 0.000 1.079 22 L CA 0.851 55.656 54.840 -0.058 0.000 0.752 22 L CB -0.461 41.559 42.059 -0.064 0.000 0.906 22 L HN 0.246 nan 8.230 nan 0.000 0.436 23 F N 0.637 120.410 119.950 -0.295 0.000 2.161 23 F HA -0.228 4.297 4.527 -0.003 0.000 0.300 23 F C 2.597 177.954 175.800 -0.738 0.000 1.089 23 F CA 1.207 58.870 58.000 -0.561 0.000 1.282 23 F CB -0.853 37.663 39.000 -0.806 0.000 1.010 23 F HN 0.244 nan 8.300 nan 0.000 0.485 24 E N 0.331 120.328 120.200 -0.338 0.000 2.209 24 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 24 E C 1.296 177.885 176.600 -0.018 0.000 0.993 24 E CA 0.931 57.277 56.400 -0.090 0.000 0.819 24 E CB 0.122 29.865 29.700 0.072 0.000 0.745 24 E HN 0.164 nan 8.360 nan 0.000 0.477 25 K N -0.773 119.606 120.400 -0.034 0.000 2.410 25 K HA 0.122 4.440 4.320 -0.003 0.000 0.200 25 K C 0.889 177.478 176.600 -0.018 0.000 1.023 25 K CA 0.645 56.927 56.287 -0.009 0.000 1.149 25 K CB 0.844 33.343 32.500 -0.003 0.000 0.859 25 K HN 0.239 nan 8.250 nan 0.000 0.514 26 G N 2.147 110.917 108.800 -0.050 0.000 2.179 26 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.257 26 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.257 26 G C 0.034 174.908 174.900 -0.043 0.000 1.010 26 G CA 0.576 45.640 45.100 -0.061 0.000 0.736 26 G HN 0.438 nan 8.290 nan 0.000 0.513 27 I N -1.100 119.470 120.570 -0.001 0.000 3.002 27 I HA 0.791 4.959 4.170 -0.003 0.000 0.310 27 I C 0.197 176.386 176.117 0.120 0.000 1.087 27 I CA -1.662 59.654 61.300 0.028 0.000 1.017 27 I CB 1.339 39.350 38.000 0.019 0.000 1.226 27 I HN 0.127 nan 8.210 nan 0.000 0.443 28 R N 3.099 123.664 120.500 0.109 0.000 2.943 28 R HA 0.420 4.758 4.340 -0.003 0.000 0.246 28 R C 0.351 176.701 176.300 0.084 0.000 1.201 28 R CA -0.713 55.499 56.100 0.187 0.000 1.056 28 R CB 0.818 31.235 30.300 0.195 0.000 1.243 28 R HN 0.586 nan 8.270 nan 0.000 0.498 29 Q N 0.961 120.802 119.800 0.067 0.000 2.030 29 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 29 Q C 1.238 177.252 176.000 0.024 0.000 0.986 29 Q CA 2.201 58.018 55.803 0.023 0.000 0.843 29 Q CB -0.175 28.569 28.738 0.010 0.000 0.904 29 Q HN 0.631 nan 8.270 nan 0.000 0.420 30 D N -1.290 119.128 120.400 0.030 0.000 2.310 30 D HA -0.054 4.584 4.640 -0.003 0.000 0.212 30 D C 1.243 177.555 176.300 0.019 0.000 0.965 30 D CA 1.256 55.269 54.000 0.022 0.000 0.879 30 D CB -0.118 40.695 40.800 0.022 0.000 0.921 30 D HN 0.424 nan 8.370 nan 0.000 0.510 31 G N 0.265 109.078 108.800 0.022 0.000 2.316 31 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.203 31 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.203 31 G C 0.364 175.271 174.900 0.012 0.000 0.999 31 G CA -0.077 45.032 45.100 0.016 0.000 0.649 31 G HN 0.681 nan 8.290 nan 0.000 0.489 32 R N 1.412 121.918 120.500 0.009 0.000 2.679 32 R HA 0.565 4.903 4.340 -0.003 0.000 0.269 32 R C 0.171 176.460 176.300 -0.018 0.000 1.076 32 R CA -0.222 55.876 56.100 -0.003 0.000 1.160 32 R CB 0.739 31.035 30.300 -0.007 0.000 1.054 32 R HN 0.213 nan 8.270 nan 0.000 0.507 33 K N 1.463 121.846 120.400 -0.029 0.000 2.149 33 K HA 0.029 4.347 4.320 -0.003 0.000 0.245 33 K C 1.400 177.943 176.600 -0.095 0.000 1.024 33 K CA -0.321 55.935 56.287 -0.051 0.000 0.899 33 K CB 0.424 32.901 32.500 -0.037 0.000 1.038 33 K HN 0.536 nan 8.250 nan 0.000 0.496 34 L N 0.772 121.912 121.223 -0.138 0.000 2.261 34 L HA -0.173 4.165 4.340 -0.003 0.000 0.216 34 L C 2.108 178.879 176.870 -0.165 0.000 1.114 34 L CA 1.498 56.205 54.840 -0.222 0.000 0.777 34 L CB -0.620 41.291 42.059 -0.246 0.000 0.910 34 L HN 0.819 nan 8.230 nan 0.000 0.440 35 T N -5.890 108.604 114.554 -0.100 0.000 3.092 35 T HA 0.148 4.496 4.350 -0.003 0.000 0.258 35 T C 0.397 175.072 174.700 -0.041 0.000 1.031 35 T CA -0.561 61.499 62.100 -0.066 0.000 0.925 35 T CB -0.077 68.770 68.868 -0.035 0.000 1.036 35 T HN -0.058 nan 8.240 nan 0.000 0.544 36 D N 1.170 121.537 120.400 -0.054 0.000 2.313 36 D HA 0.331 4.969 4.640 -0.003 0.000 0.247 36 D C -0.877 175.397 176.300 -0.043 0.000 1.094 36 D CA -0.284 53.712 54.000 -0.007 0.000 0.925 36 D CB 0.624 41.420 40.800 -0.007 0.000 1.188 36 D HN 0.274 nan 8.370 nan 0.000 0.430 37 Y N 0.769 121.063 120.300 -0.009 0.000 2.334 37 Y HA 0.245 4.793 4.550 -0.003 0.000 0.328 37 Y C 1.250 177.150 175.900 -0.001 0.000 1.130 37 Y CA -0.490 57.608 58.100 -0.003 0.000 1.163 37 Y CB 1.019 39.479 38.460 0.000 0.000 1.207 37 Y HN 0.079 nan 8.280 nan 0.000 0.471 38 R N 3.595 124.173 120.500 0.130 0.000 2.784 38 R HA 0.107 4.445 4.340 -0.003 0.000 0.266 38 R C -2.372 174.007 176.300 0.132 0.000 1.044 38 R CA -1.391 54.769 56.100 0.100 0.000 1.151 38 R CB -0.177 30.157 30.300 0.058 0.000 1.037 38 R HN 0.397 nan 8.270 nan 0.000 0.478 39 P HA -0.046 nan 4.420 nan 0.000 0.265 39 P C -1.160 176.176 177.300 0.060 0.000 1.193 39 P CA 0.057 63.197 63.100 0.068 0.000 0.765 39 P CB 0.456 32.184 31.700 0.047 0.000 0.823 40 L N 3.152 124.410 121.223 0.057 0.000 2.325 40 L HA 0.517 4.855 4.340 -0.003 0.000 0.281 40 L C -0.712 176.155 176.870 -0.007 0.000 1.004 40 L CA 0.049 54.895 54.840 0.010 0.000 0.823 40 L CB 1.379 43.429 42.059 -0.014 0.000 1.236 40 L HN 0.178 nan 8.230 nan 0.000 0.415 41 S N 6.101 121.753 115.700 -0.080 0.000 2.473 41 S HA 0.755 5.223 4.470 -0.003 0.000 0.307 41 S C -0.581 173.866 174.600 -0.255 0.000 1.094 41 S CA -0.396 57.749 58.200 -0.091 0.000 1.070 41 S CB 1.246 64.437 63.200 -0.015 0.000 1.019 41 S HN 0.523 nan 8.310 nan 0.000 0.480 42 I N 2.265 122.603 120.570 -0.386 0.000 2.478 42 I HA 0.334 4.502 4.170 -0.003 0.000 0.287 42 I C -0.560 175.532 176.117 -0.042 0.000 1.042 42 I CA -0.422 60.706 61.300 -0.286 0.000 1.067 42 I CB 2.268 39.992 38.000 -0.460 0.000 1.233 42 I HN 0.429 nan 8.210 nan 0.000 0.431 43 T N 6.885 121.432 114.554 -0.012 0.000 2.788 43 T HA 0.521 4.869 4.350 -0.003 0.000 0.296 43 T C 0.034 174.792 174.700 0.096 0.000 1.009 43 T CA -0.443 61.701 62.100 0.073 0.000 0.949 43 T CB 0.626 69.562 68.868 0.114 0.000 0.946 43 T HN 0.262 nan 8.240 nan 0.000 0.453 44 L N 2.263 123.544 121.223 0.097 0.000 2.439 44 L HA 0.313 4.651 4.340 -0.003 0.000 0.261 44 L C 0.879 177.813 176.870 0.107 0.000 1.153 44 L CA -0.412 54.483 54.840 0.092 0.000 0.808 44 L CB 0.184 42.289 42.059 0.076 0.000 1.126 44 L HN 0.703 nan 8.230 nan 0.000 0.460 45 D N -0.110 120.345 120.400 0.093 0.000 2.735 45 D HA -0.297 4.341 4.640 -0.003 0.000 0.235 45 D C 0.302 176.655 176.300 0.087 0.000 1.175 45 D CA 0.768 54.813 54.000 0.074 0.000 0.683 45 D CB -0.567 40.258 40.800 0.042 0.000 1.008 45 D HN 0.512 nan 8.370 nan 0.000 0.416 46 Y N 0.624 120.930 120.300 0.010 0.000 2.177 46 Y HA 0.305 4.853 4.550 -0.003 0.000 0.291 46 Y C 1.446 177.347 175.900 0.002 0.000 1.117 46 Y CA 1.143 59.248 58.100 0.007 0.000 1.114 46 Y CB -0.057 38.407 38.460 0.007 0.000 1.017 46 Y HN 0.266 nan 8.280 nan 0.000 0.505 47 A N 1.897 124.786 122.820 0.115 0.000 2.395 47 A HA 0.175 4.493 4.320 -0.003 0.000 0.286 47 A C 1.032 178.604 177.584 -0.019 0.000 1.193 47 A CA -0.507 51.538 52.037 0.015 0.000 0.852 47 A CB 0.135 19.168 19.000 0.055 0.000 1.118 47 A HN 0.387 nan 8.150 nan 0.000 0.524 48 K N 2.351 122.713 120.400 -0.063 0.000 2.097 48 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 48 K C 1.175 177.768 176.600 -0.011 0.000 1.050 48 K CA 1.496 57.759 56.287 -0.040 0.000 0.938 48 K CB -0.063 32.402 32.500 -0.059 0.000 0.718 48 K HN 0.699 nan 8.250 nan 0.000 0.442 49 K N 0.608 120.999 120.400 -0.016 0.000 2.487 49 K HA 0.109 4.427 4.320 -0.003 0.000 0.192 49 K C 0.399 177.005 176.600 0.010 0.000 1.027 49 K CA -0.153 56.130 56.287 -0.006 0.000 1.054 49 K CB 0.292 32.780 32.500 -0.020 0.000 0.824 49 K HN 0.088 nan 8.250 nan 0.000 0.510 50 A N 0.580 123.410 122.820 0.017 0.000 2.287 50 A HA 0.104 4.422 4.320 -0.003 0.000 0.273 50 A C 0.163 177.783 177.584 0.060 0.000 1.091 50 A CA -0.406 51.651 52.037 0.033 0.000 0.817 50 A CB 0.426 19.444 19.000 0.029 0.000 1.069 50 A HN 0.090 nan 8.150 nan 0.000 0.492 51 D N -0.084 120.357 120.400 0.069 0.000 2.137 51 D HA 0.246 4.884 4.640 -0.003 0.000 0.202 51 D C 0.875 177.176 176.300 0.003 0.000 0.970 51 D CA 2.063 56.102 54.000 0.064 0.000 0.837 51 D CB 0.077 40.904 40.800 0.044 0.000 0.981 51 D HN 0.725 nan 8.370 nan 0.000 0.475 52 G N -1.170 107.636 108.800 0.009 0.000 2.706 52 G HA2 0.564 4.522 3.960 -0.003 0.000 0.297 52 G HA3 0.564 4.522 3.960 -0.003 0.000 0.297 52 G C -1.178 173.745 174.900 0.037 0.000 1.403 52 G CA -0.519 44.587 45.100 0.011 0.000 0.954 52 G HN 0.073 nan 8.290 nan 0.000 0.500 53 S N -0.915 114.817 115.700 0.053 0.000 2.579 53 S HA 0.917 5.385 4.470 -0.003 0.000 0.272 53 S C -0.695 173.955 174.600 0.084 0.000 1.141 53 S CA -0.487 57.756 58.200 0.072 0.000 0.843 53 S CB 2.028 65.282 63.200 0.090 0.000 1.122 53 S HN 2.217 nan 8.310 nan 0.000 0.468 54 A N 0.905 123.770 122.820 0.076 0.000 2.465 54 A HA 0.693 5.011 4.320 -0.003 0.000 0.292 54 A C -1.600 175.985 177.584 0.001 0.000 1.041 54 A CA -0.556 51.511 52.037 0.050 0.000 0.718 54 A CB 1.267 20.286 19.000 0.031 0.000 1.266 54 A HN 1.091 nan 8.150 nan 0.000 0.403 55 L N 3.600 124.793 121.223 -0.050 0.000 2.262 55 L HA 0.666 5.004 4.340 -0.003 0.000 0.288 55 L C -0.968 175.815 176.870 -0.145 0.000 1.035 55 L CA -0.171 54.557 54.840 -0.185 0.000 0.820 55 L CB 1.242 43.003 42.059 -0.496 0.000 1.204 55 L HN 0.434 nan 8.230 nan 0.000 0.424 56 V N 5.529 125.371 119.914 -0.119 0.000 2.398 56 V HA 0.450 4.567 4.120 -0.003 0.000 0.286 56 V C -0.134 175.902 176.094 -0.098 0.000 1.026 56 V CA -0.735 61.497 62.300 -0.113 0.000 0.868 56 V CB 1.583 33.352 31.823 -0.089 0.000 0.982 56 V HN 0.630 nan 8.190 nan 0.000 0.443 57 K N 4.680 125.024 120.400 -0.093 0.000 2.449 57 K HA 0.505 4.823 4.320 -0.003 0.000 0.257 57 K C -1.159 175.417 176.600 -0.040 0.000 0.989 57 K CA -0.658 55.593 56.287 -0.060 0.000 0.916 57 K CB 1.611 34.081 32.500 -0.049 0.000 1.136 57 K HN 0.425 nan 8.250 nan 0.000 0.439 58 L N 3.615 124.825 121.223 -0.022 0.000 2.283 58 L HA 0.402 4.740 4.340 -0.003 0.000 0.281 58 L C 0.646 177.527 176.870 0.019 0.000 1.033 58 L CA 0.838 55.688 54.840 0.017 0.000 0.848 58 L CB 0.222 42.307 42.059 0.043 0.000 1.226 58 L HN 0.876 nan 8.230 nan 0.000 0.429 59 G N 3.698 112.514 108.800 0.027 0.000 2.591 59 G HA2 -0.436 3.522 3.960 -0.003 0.000 0.298 59 G HA3 -0.436 3.522 3.960 -0.003 0.000 0.298 59 G C 0.707 175.612 174.900 0.007 0.000 1.195 59 G CA 0.727 45.838 45.100 0.019 0.000 0.989 59 G HN 1.129 nan 8.290 nan 0.000 0.551 60 T N -1.594 112.963 114.554 0.006 0.000 3.107 60 T HA 0.409 4.757 4.350 -0.003 0.000 0.249 60 T C 1.056 175.754 174.700 -0.004 0.000 1.096 60 T CA 1.400 63.504 62.100 0.007 0.000 1.012 60 T CB -0.068 68.813 68.868 0.021 0.000 0.977 60 T HN 0.791 nan 8.240 nan 0.000 0.527 61 T N 3.282 117.820 114.554 -0.026 0.000 2.901 61 T HA 0.484 4.832 4.350 -0.003 0.000 0.301 61 T C -0.275 174.398 174.700 -0.045 0.000 1.012 61 T CA -0.009 62.055 62.100 -0.058 0.000 1.135 61 T CB 0.575 69.380 68.868 -0.106 0.000 0.936 61 T HN 0.296 nan 8.240 nan 0.000 0.539 62 M N 3.262 122.839 119.600 -0.039 0.000 2.259 62 M HA 0.491 4.969 4.480 -0.003 0.000 0.304 62 M C -1.315 174.970 176.300 -0.025 0.000 1.019 62 M CA -0.835 54.441 55.300 -0.039 0.000 0.922 62 M CB 2.201 34.779 32.600 -0.036 0.000 1.600 62 M HN 0.295 nan 8.290 nan 0.000 0.433 63 V N 4.079 123.974 119.914 -0.032 0.000 2.588 63 V HA 0.538 4.656 4.120 -0.003 0.000 0.304 63 V C -1.189 174.898 176.094 -0.011 0.000 1.042 63 V CA -0.806 61.494 62.300 0.001 0.000 0.877 63 V CB 2.309 34.133 31.823 0.002 0.000 0.996 63 V HN 0.694 nan 8.190 nan 0.000 0.425 64 L N 4.488 125.733 121.223 0.036 0.000 2.319 64 L HA 0.914 5.252 4.340 -0.003 0.000 0.281 64 L C 0.089 177.004 176.870 0.075 0.000 1.005 64 L CA -0.134 54.720 54.840 0.023 0.000 0.828 64 L CB 1.114 43.179 42.059 0.011 0.000 1.227 64 L HN 0.805 nan 8.230 nan 0.000 0.415 65 A N 3.413 126.269 122.820 0.059 0.000 2.324 65 A HA 0.927 5.245 4.320 -0.003 0.000 0.330 65 A C -0.103 177.517 177.584 0.060 0.000 1.165 65 A CA 0.039 52.121 52.037 0.076 0.000 0.813 65 A CB 1.195 20.238 19.000 0.072 0.000 1.197 65 A HN 0.904 nan 8.150 nan 0.000 0.484 66 G N 0.503 109.337 108.800 0.057 0.000 2.701 66 G HA2 0.596 4.554 3.960 -0.003 0.000 0.300 66 G HA3 0.596 4.554 3.960 -0.003 0.000 0.300 66 G C -0.436 174.504 174.900 0.067 0.000 1.410 66 G CA 0.059 45.187 45.100 0.046 0.000 1.014 66 G HN 1.120 nan 8.290 nan 0.000 0.509 67 T N -1.232 113.361 114.554 0.065 0.000 2.929 67 T HA 0.787 5.135 4.350 -0.003 0.000 0.284 67 T C -0.494 174.265 174.700 0.099 0.000 1.014 67 T CA -0.826 61.326 62.100 0.087 0.000 1.051 67 T CB 2.309 71.204 68.868 0.045 0.000 1.028 67 T HN 0.414 nan 8.240 nan 0.000 0.485 68 K N 1.341 121.842 120.400 0.167 0.000 2.581 68 K HA 0.584 4.902 4.320 -0.003 0.000 0.249 68 K C -1.749 175.031 176.600 0.299 0.000 0.966 68 K CA -0.636 55.761 56.287 0.184 0.000 0.811 68 K CB 1.157 33.732 32.500 0.125 0.000 1.223 68 K HN 0.453 nan 8.250 nan 0.000 0.438 69 L N 2.536 123.897 121.223 0.231 0.000 2.325 69 L HA 0.561 4.899 4.340 -0.003 0.000 0.279 69 L C -0.192 176.963 176.870 0.475 0.000 1.054 69 L CA 0.045 55.054 54.840 0.280 0.000 0.804 69 L CB 1.323 43.353 42.059 -0.049 0.000 1.200 69 L HN 0.654 nan 8.230 nan 0.000 0.436 70 E N 2.231 122.786 120.200 0.591 0.000 2.383 70 E HA 0.491 4.839 4.350 -0.003 0.000 0.275 70 E C -1.316 175.495 176.600 0.352 0.000 0.918 70 E CA -0.711 55.975 56.400 0.477 0.000 0.764 70 E CB 2.627 32.602 29.700 0.459 0.000 1.252 70 E HN 0.347 nan 8.360 nan 0.000 0.449 71 I N 2.300 122.924 120.570 0.089 0.000 2.315 71 I HA 0.280 4.448 4.170 -0.003 0.000 0.291 71 I C -0.386 175.686 176.117 -0.074 0.000 1.006 71 I CA -0.104 61.097 61.300 -0.165 0.000 1.265 71 I CB 0.725 38.507 38.000 -0.363 0.000 1.387 71 I HN 0.227 nan 8.210 nan 0.000 0.475 72 D N 4.588 124.935 120.400 -0.089 0.000 2.547 72 D HA 0.334 4.972 4.640 -0.003 0.000 0.231 72 D C -0.133 176.097 176.300 -0.116 0.000 1.099 72 D CA -0.573 53.378 54.000 -0.082 0.000 0.901 72 D CB 1.838 42.593 40.800 -0.075 0.000 1.478 72 D HN 0.393 nan 8.370 nan 0.000 0.471 73 K N 1.584 121.914 120.400 -0.117 0.000 2.412 73 K HA 0.338 4.656 4.320 -0.003 0.000 0.281 73 K C -2.277 174.232 176.600 -0.152 0.000 1.027 73 K CA -1.014 55.203 56.287 -0.116 0.000 0.989 73 K CB -0.720 31.720 32.500 -0.100 0.000 0.935 73 K HN 0.253 nan 8.250 nan 0.000 0.475 74 P HA 0.090 nan 4.420 nan 0.000 0.272 74 P C -0.739 176.518 177.300 -0.073 0.000 1.223 74 P CA -0.346 62.711 63.100 -0.072 0.000 0.784 74 P CB 0.155 31.852 31.700 -0.004 0.000 0.923 75 Y N -0.461 119.824 120.300 -0.025 0.000 2.811 75 Y HA 0.023 4.571 4.550 -0.002 0.000 0.334 75 Y C 2.439 178.329 175.900 -0.016 0.000 1.247 75 Y CA 1.185 59.273 58.100 -0.020 0.000 1.526 75 Y CB -0.509 37.937 38.460 -0.023 0.000 1.284 75 Y HN 0.543 nan 8.280 nan 0.000 0.586 76 E N 2.182 122.454 120.200 0.119 0.000 2.171 76 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 76 E C 1.725 178.365 176.600 0.067 0.000 0.997 76 E CA 1.842 58.282 56.400 0.067 0.000 0.810 76 E CB -1.350 28.379 29.700 0.048 0.000 0.738 76 E HN 0.902 nan 8.360 nan 0.000 0.467 77 D N 0.314 120.768 120.400 0.090 0.000 2.097 77 D HA -0.053 4.585 4.640 -0.003 0.000 0.195 77 D C 1.890 178.215 176.300 0.042 0.000 0.989 77 D CA 1.890 55.920 54.000 0.050 0.000 0.827 77 D CB -0.553 40.263 40.800 0.025 0.000 0.966 77 D HN 0.740 nan 8.370 nan 0.000 0.456 78 T N -2.134 112.461 114.554 0.069 0.000 3.332 78 T HA 0.522 4.870 4.350 -0.003 0.000 0.385 78 T C -2.521 172.212 174.700 0.056 0.000 1.695 78 T CA -1.199 60.931 62.100 0.049 0.000 1.397 78 T CB 1.518 70.407 68.868 0.036 0.000 1.100 78 T HN 0.014 nan 8.240 nan 0.000 0.669 79 P HA 0.147 nan 4.420 nan 0.000 0.241 79 P C 0.533 177.842 177.300 0.014 0.000 1.191 79 P CA 0.296 63.410 63.100 0.023 0.000 0.771 79 P CB 0.154 31.862 31.700 0.014 0.000 0.929 80 N N -0.050 118.660 118.700 0.016 0.000 2.467 80 N HA 0.168 4.906 4.740 -0.003 0.000 0.278 80 N C -0.398 175.122 175.510 0.016 0.000 1.306 80 N CA 0.099 53.156 53.050 0.011 0.000 0.905 80 N CB 0.398 38.890 38.487 0.008 0.000 1.236 80 N HN 0.226 nan 8.380 nan 0.000 0.509 81 Q N -0.885 118.930 119.800 0.025 0.000 2.345 81 Q HA 0.485 4.823 4.340 -0.003 0.000 0.275 81 Q C -0.087 175.939 176.000 0.044 0.000 1.063 81 Q CA -0.932 54.890 55.803 0.031 0.000 0.819 81 Q CB 2.367 31.122 28.738 0.029 0.000 1.356 81 Q HN 0.205 nan 8.270 nan 0.000 0.418 82 G N 1.568 110.399 108.800 0.050 0.000 2.599 82 G HA2 0.241 4.199 3.960 -0.003 0.000 0.264 82 G HA3 0.241 4.199 3.960 -0.003 0.000 0.264 82 G C -0.323 174.609 174.900 0.053 0.000 1.200 82 G CA -0.323 44.818 45.100 0.068 0.000 0.896 82 G HN 0.506 nan 8.290 nan 0.000 0.536 83 N N -0.749 117.977 118.700 0.043 0.000 2.417 83 N HA 0.452 5.190 4.740 -0.003 0.000 0.300 83 N C -1.241 174.229 175.510 -0.067 0.000 1.102 83 N CA -0.548 52.515 53.050 0.022 0.000 0.886 83 N CB 2.481 41.017 38.487 0.082 0.000 1.203 83 N HN 0.335 nan 8.380 nan 0.000 0.496 84 L N 1.566 122.738 121.223 -0.086 0.000 2.356 84 L HA 0.601 4.939 4.340 -0.003 0.000 0.277 84 L C -1.327 175.453 176.870 -0.150 0.000 0.996 84 L CA -0.400 54.372 54.840 -0.114 0.000 0.822 84 L CB 0.947 42.967 42.059 -0.064 0.000 1.256 84 L HN 0.491 nan 8.230 nan 0.000 0.413 85 I N 6.248 126.696 120.570 -0.204 0.000 2.537 85 I HA 0.313 4.481 4.170 -0.003 0.000 0.276 85 I C -0.543 175.589 176.117 0.025 0.000 1.063 85 I CA -0.509 60.700 61.300 -0.151 0.000 1.144 85 I CB 1.560 39.325 38.000 -0.393 0.000 1.252 85 I HN 0.240 nan 8.210 nan 0.000 0.480 86 V N 4.667 124.603 119.914 0.037 0.000 2.686 86 V HA 0.231 4.349 4.120 -0.003 0.000 0.295 86 V C 0.109 176.269 176.094 0.111 0.000 1.055 86 V CA -0.150 62.198 62.300 0.079 0.000 1.050 86 V CB 1.472 33.324 31.823 0.048 0.000 0.984 86 V HN 0.771 nan 8.190 nan 0.000 0.482 87 N N 3.527 122.313 118.700 0.144 0.000 2.685 87 N HA 0.274 5.012 4.740 -0.003 0.000 0.252 87 N C -1.157 174.434 175.510 0.135 0.000 1.261 87 N CA -0.278 52.864 53.050 0.154 0.000 0.768 87 N CB 1.390 40.015 38.487 0.230 0.000 1.304 87 N HN 0.342 nan 8.380 nan 0.000 0.536 88 V N 1.899 121.859 119.914 0.077 0.000 2.614 88 V HA 0.285 4.403 4.120 -0.003 0.000 0.291 88 V C 0.348 176.424 176.094 -0.030 0.000 1.049 88 V CA -0.088 62.238 62.300 0.042 0.000 1.038 88 V CB 1.216 33.054 31.823 0.025 0.000 0.980 88 V HN 0.586 nan 8.190 nan 0.000 0.481 89 E N 3.536 123.654 120.200 -0.136 0.000 2.224 89 E HA 0.446 4.794 4.350 -0.003 0.000 0.265 89 E C -0.595 175.877 176.600 -0.214 0.000 0.878 89 E CA -0.555 55.669 56.400 -0.294 0.000 0.759 89 E CB 1.575 30.820 29.700 -0.759 0.000 1.164 89 E HN 0.622 nan 8.360 nan 0.000 0.414 90 L N 6.454 127.606 121.223 -0.118 0.000 3.035 90 L HA 0.262 4.600 4.340 -0.003 0.000 0.232 90 L C -0.229 176.722 176.870 0.136 0.000 1.341 90 L CA -0.474 54.379 54.840 0.022 0.000 1.177 90 L CB -0.522 41.485 42.059 -0.087 0.000 1.555 90 L HN 0.512 nan 8.230 nan 0.000 0.473 91 L N -2.166 119.084 121.223 0.045 0.000 2.667 91 L HA -0.035 4.303 4.340 -0.003 0.000 0.296 91 L C -1.448 175.603 176.870 0.303 0.000 1.252 91 L CA -1.030 53.875 54.840 0.109 0.000 0.891 91 L CB -0.459 41.631 42.059 0.052 0.000 1.141 91 L HN 0.022 nan 8.230 nan 0.000 0.501 92 P HA -0.203 nan 4.420 nan 0.000 0.217 92 P C 1.653 179.020 177.300 0.112 0.000 1.151 92 P CA 1.269 64.568 63.100 0.333 0.000 0.849 92 P CB 0.002 31.812 31.700 0.183 0.000 0.787 93 L N -0.925 120.355 121.223 0.094 0.000 2.283 93 L HA -0.243 4.095 4.340 -0.003 0.000 0.217 93 L C 2.416 179.293 176.870 0.011 0.000 1.104 93 L CA 2.083 56.949 54.840 0.043 0.000 0.772 93 L CB -1.909 40.193 42.059 0.072 0.000 0.899 93 L HN -0.040 nan 8.230 nan 0.000 0.439 94 A N -1.968 120.869 122.820 0.028 0.000 1.858 94 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 94 A C 0.984 178.504 177.584 -0.107 0.000 1.190 94 A CA 1.381 53.432 52.037 0.024 0.000 0.617 94 A CB -0.379 18.761 19.000 0.233 0.000 0.827 94 A HN 0.328 nan 8.150 nan 0.000 0.443 95 Y N -2.798 117.039 120.300 -0.772 0.000 2.545 95 Y HA 0.496 5.044 4.550 -0.003 0.000 0.348 95 Y C 1.024 176.602 175.900 -0.536 0.000 1.002 95 Y CA -0.542 57.087 58.100 -0.783 0.000 1.039 95 Y CB 0.949 38.648 38.460 -1.267 0.000 1.271 95 Y HN 0.216 nan 8.280 nan 0.000 0.467 96 E N 0.906 120.492 120.200 -1.023 0.000 2.455 96 E HA -0.017 4.331 4.350 -0.003 0.000 0.202 96 E C 0.457 176.735 176.600 -0.537 0.000 1.045 96 E CA 1.575 57.537 56.400 -0.729 0.000 0.872 96 E CB -0.427 28.847 29.700 -0.711 0.000 0.792 96 E HN 0.440 nan 8.360 nan 0.000 0.542 97 T N -0.704 113.549 114.554 -0.503 0.000 3.223 97 T HA 0.511 4.859 4.350 -0.003 0.000 0.334 97 T C -1.725 173.173 174.700 0.330 0.000 0.940 97 T CA -0.642 61.406 62.100 -0.087 0.000 1.272 97 T CB -0.687 68.138 68.868 -0.071 0.000 0.982 97 T HN 0.074 nan 8.240 nan 0.000 0.512 98 F N 1.256 121.187 119.950 -0.032 0.000 2.613 98 F HA 0.756 5.281 4.527 -0.003 0.000 0.314 98 F C 0.308 176.107 175.800 -0.002 0.000 1.075 98 F CA -1.076 56.929 58.000 0.007 0.000 0.945 98 F CB 1.712 40.733 39.000 0.036 0.000 1.310 98 F HN 0.558 nan 8.300 nan 0.000 0.467 99 E N 2.547 122.798 120.200 0.086 0.000 2.204 99 E HA 0.747 5.095 4.350 -0.003 0.000 0.276 99 E C -2.790 173.825 176.600 0.025 0.000 0.974 99 E CA -1.728 54.692 56.400 0.034 0.000 0.815 99 E CB 0.950 30.640 29.700 -0.016 0.000 1.119 99 E HN 0.330 nan 8.360 nan 0.000 0.393 100 P HA 0.691 nan 4.420 nan 0.000 0.310 100 P C 0.410 177.713 177.300 0.005 0.000 1.309 100 P CA 0.357 63.474 63.100 0.028 0.000 0.769 100 P CB 0.742 32.468 31.700 0.043 0.000 1.327 101 G N -0.402 108.403 108.800 0.007 0.000 3.138 101 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.685 101 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.685 101 G C -2.529 172.366 174.900 -0.009 0.000 0.995 101 G CA -0.805 44.298 45.100 0.005 0.000 0.849 101 G HN 0.600 nan 8.290 nan 0.000 0.537 102 P HA -0.046 nan 4.420 nan 0.000 0.268 102 P C -1.475 175.810 177.300 -0.025 0.000 1.134 102 P CA 0.107 63.202 63.100 -0.008 0.000 0.749 102 P CB -0.173 31.536 31.700 0.015 0.000 0.731 103 P HA -0.092 nan 4.420 nan 0.000 0.272 103 P C 0.008 177.278 177.300 -0.051 0.000 1.210 103 P CA 0.604 63.670 63.100 -0.057 0.000 0.789 103 P CB 0.369 32.044 31.700 -0.042 0.000 0.849 104 D N -1.056 119.300 120.400 -0.072 0.000 2.658 104 D HA 0.147 4.785 4.640 -0.003 0.000 0.243 104 D C 1.083 177.349 176.300 -0.057 0.000 1.159 104 D CA -0.455 53.505 54.000 -0.067 0.000 1.084 104 D CB -0.218 40.525 40.800 -0.095 0.000 1.227 104 D HN 0.387 nan 8.370 nan 0.000 0.636 105 E N -0.377 119.790 120.200 -0.056 0.000 2.055 105 E HA -0.267 4.081 4.350 -0.003 0.000 0.209 105 E C 1.611 178.186 176.600 -0.042 0.000 1.036 105 E CA 2.201 58.574 56.400 -0.044 0.000 0.849 105 E CB -0.091 29.583 29.700 -0.043 0.000 0.767 105 E HN 0.427 nan 8.360 nan 0.000 0.461 106 N N -0.109 118.558 118.700 -0.055 0.000 2.300 106 N HA -0.079 4.659 4.740 -0.003 0.000 0.179 106 N C 1.902 177.395 175.510 -0.029 0.000 1.016 106 N CA 0.795 53.824 53.050 -0.036 0.000 0.876 106 N CB -0.146 38.322 38.487 -0.032 0.000 0.979 106 N HN 0.130 nan 8.380 nan 0.000 0.432 107 A N 2.338 125.127 122.820 -0.051 0.000 1.883 107 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 107 A C 2.299 179.872 177.584 -0.019 0.000 1.186 107 A CA 1.037 53.051 52.037 -0.040 0.000 0.624 107 A CB -0.752 18.209 19.000 -0.065 0.000 0.822 107 A HN 0.143 nan 8.150 nan 0.000 0.444 108 I N -0.817 119.740 120.570 -0.021 0.000 2.179 108 I HA -0.253 3.915 4.170 -0.003 0.000 0.242 108 I C 2.649 178.761 176.117 -0.009 0.000 1.088 108 I CA 1.720 63.015 61.300 -0.009 0.000 1.357 108 I CB -0.323 37.671 38.000 -0.011 0.000 1.051 108 I HN 0.504 nan 8.210 nan 0.000 0.409 109 E N 1.129 121.320 120.200 -0.014 0.000 2.058 109 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 109 E C 2.377 178.971 176.600 -0.010 0.000 0.997 109 E CA 1.424 57.815 56.400 -0.014 0.000 0.801 109 E CB -0.067 29.623 29.700 -0.016 0.000 0.746 109 E HN 0.440 nan 8.360 nan 0.000 0.450 110 L N 0.345 121.566 121.223 -0.005 0.000 2.012 110 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 110 L C 2.703 179.577 176.870 0.006 0.000 1.073 110 L CA 1.361 56.201 54.840 0.001 0.000 0.748 110 L CB -0.494 41.569 42.059 0.006 0.000 0.891 110 L HN 0.178 nan 8.230 nan 0.000 0.431 111 A N 0.100 122.927 122.820 0.011 0.000 1.883 111 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 111 A C 2.368 179.959 177.584 0.011 0.000 1.186 111 A CA 1.805 53.855 52.037 0.021 0.000 0.624 111 A CB -0.544 18.474 19.000 0.030 0.000 0.822 111 A HN 0.351 nan 8.150 nan 0.000 0.444 112 R N -0.832 119.669 120.500 0.001 0.000 2.092 112 R HA -0.049 4.289 4.340 -0.003 0.000 0.231 112 R C 2.011 178.304 176.300 -0.012 0.000 1.119 112 R CA 1.303 57.398 56.100 -0.008 0.000 0.970 112 R CB -0.548 29.744 30.300 -0.014 0.000 0.864 112 R HN 0.396 nan 8.270 nan 0.000 0.440 113 V N 0.507 120.413 119.914 -0.013 0.000 2.358 113 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 113 V C 2.313 178.401 176.094 -0.009 0.000 1.047 113 V CA 1.501 63.790 62.300 -0.019 0.000 1.035 113 V CB -0.217 31.591 31.823 -0.026 0.000 0.658 113 V HN 0.114 nan 8.190 nan 0.000 0.452 114 V N 0.311 120.227 119.914 0.003 0.000 2.358 114 V HA -0.281 3.837 4.120 -0.003 0.000 0.246 114 V C 2.410 178.512 176.094 0.014 0.000 1.047 114 V CA 2.326 64.635 62.300 0.015 0.000 1.035 114 V CB -0.658 31.180 31.823 0.025 0.000 0.658 114 V HN 0.703 nan 8.190 nan 0.000 0.452 115 D N 0.166 120.572 120.400 0.008 0.000 2.103 115 D HA -0.257 4.381 4.640 -0.003 0.000 0.190 115 D C 2.332 178.630 176.300 -0.004 0.000 0.997 115 D CA 1.776 55.777 54.000 0.000 0.000 0.833 115 D CB -0.024 40.771 40.800 -0.008 0.000 0.961 115 D HN 0.359 nan 8.370 nan 0.000 0.447 116 R N -0.065 120.429 120.500 -0.009 0.000 2.120 116 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 116 R C 2.486 178.785 176.300 -0.002 0.000 1.123 116 R CA 1.402 57.495 56.100 -0.012 0.000 0.975 116 R CB -0.083 30.205 30.300 -0.020 0.000 0.866 116 R HN 0.253 nan 8.270 nan 0.000 0.446 117 S N -0.141 115.562 115.700 0.005 0.000 2.528 117 S HA 0.071 4.539 4.470 -0.003 0.000 0.219 117 S C 1.821 176.448 174.600 0.045 0.000 0.985 117 S CA 0.255 58.467 58.200 0.019 0.000 0.914 117 S CB 0.033 63.241 63.200 0.012 0.000 0.776 117 S HN 0.180 nan 8.310 nan 0.000 0.526 118 L N 0.507 121.751 121.223 0.035 0.000 2.202 118 L HA 0.260 4.598 4.340 -0.003 0.000 0.205 118 L C 2.970 179.854 176.870 0.022 0.000 1.083 118 L CA 0.679 55.542 54.840 0.039 0.000 0.790 118 L CB -0.279 41.795 42.059 0.025 0.000 0.942 118 L HN 0.256 nan 8.230 nan 0.000 0.452 119 R N 0.310 120.815 120.500 0.008 0.000 2.062 119 R HA -0.114 4.224 4.340 -0.003 0.000 0.226 119 R C 1.622 177.926 176.300 0.006 0.000 1.125 119 R CA 1.505 57.603 56.100 -0.004 0.000 0.966 119 R CB 0.054 30.344 30.300 -0.017 0.000 0.861 119 R HN 0.232 nan 8.270 nan 0.000 0.433 120 D N -0.006 120.402 120.400 0.013 0.000 2.269 120 D HA -0.088 4.550 4.640 -0.003 0.000 0.208 120 D C 1.691 178.020 176.300 0.048 0.000 0.963 120 D CA 1.357 55.369 54.000 0.020 0.000 0.864 120 D CB 0.110 40.916 40.800 0.010 0.000 0.936 120 D HN 0.310 nan 8.370 nan 0.000 0.505 121 S N 0.200 115.945 115.700 0.075 0.000 2.562 121 S HA -0.025 4.443 4.470 -0.003 0.000 0.221 121 S C 0.880 175.580 174.600 0.167 0.000 0.975 121 S CA -0.175 58.116 58.200 0.153 0.000 0.918 121 S CB -0.169 63.158 63.200 0.211 0.000 0.772 121 S HN 0.084 nan 8.310 nan 0.000 0.531 122 K N 0.550 120.985 120.400 0.058 0.000 3.003 122 K HA -0.255 4.063 4.320 -0.003 0.000 0.257 122 K C 1.184 177.690 176.600 -0.157 0.000 0.958 122 K CA 0.456 56.728 56.287 -0.024 0.000 0.707 122 K CB -2.092 30.398 32.500 -0.018 0.000 1.279 122 K HN 0.618 nan 8.250 nan 0.000 0.479 123 A N 0.362 123.125 122.820 -0.095 0.000 1.933 123 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 123 A C 1.012 178.458 177.584 -0.231 0.000 1.175 123 A CA 1.041 52.943 52.037 -0.226 0.000 0.628 123 A CB 0.064 19.114 19.000 0.083 0.000 0.814 123 A HN 0.348 nan 8.150 nan 0.000 0.444 124 L N 0.234 121.376 121.223 -0.134 0.000 2.287 124 L HA 0.479 4.817 4.340 -0.003 0.000 0.287 124 L C -1.156 175.646 176.870 -0.113 0.000 1.022 124 L CA -0.682 54.076 54.840 -0.136 0.000 0.814 124 L CB 1.410 43.410 42.059 -0.097 0.000 1.217 124 L HN 0.077 nan 8.230 nan 0.000 0.420 125 D N 4.423 124.750 120.400 -0.121 0.000 2.393 125 D HA 0.160 4.798 4.640 -0.003 0.000 0.232 125 D C 1.019 177.289 176.300 -0.051 0.000 1.192 125 D CA 0.139 54.089 54.000 -0.084 0.000 0.882 125 D CB 0.770 41.518 40.800 -0.087 0.000 1.038 125 D HN 0.646 nan 8.370 nan 0.000 0.499 126 L N 2.443 123.646 121.223 -0.033 0.000 2.291 126 L HA -0.092 4.246 4.340 -0.003 0.000 0.214 126 L C 2.388 179.262 176.870 0.006 0.000 1.120 126 L CA 1.066 55.900 54.840 -0.011 0.000 0.799 126 L CB -0.341 41.712 42.059 -0.009 0.000 0.925 126 L HN 0.447 nan 8.230 nan 0.000 0.446 127 T N -3.662 110.891 114.554 -0.002 0.000 2.995 127 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 127 T C 1.683 176.390 174.700 0.012 0.000 1.091 127 T CA 0.616 62.719 62.100 0.006 0.000 1.128 127 T CB -0.128 68.739 68.868 -0.000 0.000 0.891 127 T HN 0.223 nan 8.240 nan 0.000 0.492 128 K N 0.466 120.870 120.400 0.005 0.000 2.487 128 K HA 0.302 4.620 4.320 -0.003 0.000 0.192 128 K C 1.059 177.690 176.600 0.052 0.000 1.027 128 K CA 0.144 56.438 56.287 0.013 0.000 1.054 128 K CB -0.071 32.420 32.500 -0.014 0.000 0.824 128 K HN 0.386 nan 8.250 nan 0.000 0.510 129 L N 1.081 122.350 121.223 0.077 0.000 2.653 129 L HA 0.110 4.448 4.340 -0.003 0.000 0.231 129 L C -0.218 176.761 176.870 0.182 0.000 1.153 129 L CA -0.285 54.662 54.840 0.179 0.000 0.933 129 L CB 0.731 42.888 42.059 0.162 0.000 1.175 129 L HN -0.167 nan 8.230 nan 0.000 0.473 130 V N 0.721 120.688 119.914 0.089 0.000 2.461 130 V HA 0.149 4.267 4.120 -0.003 0.000 0.275 130 V C 1.113 177.211 176.094 0.006 0.000 1.047 130 V CA -0.000 62.316 62.300 0.028 0.000 0.955 130 V CB 1.518 33.349 31.823 0.013 0.000 0.988 130 V HN 0.184 nan 8.190 nan 0.000 0.471 131 I N 2.288 122.814 120.570 -0.074 0.000 3.284 131 I HA 0.176 4.344 4.170 -0.003 0.000 0.231 131 I C 0.785 176.862 176.117 -0.067 0.000 1.041 131 I CA 0.271 61.513 61.300 -0.096 0.000 1.478 131 I CB -0.004 37.856 38.000 -0.234 0.000 1.340 131 I HN 0.511 nan 8.210 nan 0.000 0.449 132 E N 2.742 122.890 120.200 -0.086 0.000 2.081 132 E HA 0.272 4.620 4.350 -0.003 0.000 0.281 132 E C -2.321 174.250 176.600 -0.048 0.000 0.986 132 E CA -2.027 54.337 56.400 -0.059 0.000 0.796 132 E CB 0.780 30.441 29.700 -0.066 0.000 1.085 132 E HN 0.053 nan 8.360 nan 0.000 0.398 133 P HA -0.075 nan 4.420 nan 0.000 0.262 133 P C 0.956 178.241 177.300 -0.024 0.000 1.182 133 P CA 0.851 63.938 63.100 -0.022 0.000 0.761 133 P CB 0.534 32.226 31.700 -0.013 0.000 0.795 134 G N 1.576 110.362 108.800 -0.022 0.000 2.382 134 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.259 134 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.259 134 G C 1.270 176.149 174.900 -0.034 0.000 1.009 134 G CA 1.122 46.209 45.100 -0.022 0.000 0.625 134 G HN 0.796 nan 8.290 nan 0.000 0.541 135 K N -0.535 119.838 120.400 -0.044 0.000 2.141 135 K HA 0.695 5.013 4.320 -0.003 0.000 0.202 135 K C 1.369 177.923 176.600 -0.076 0.000 1.045 135 K CA 2.088 58.342 56.287 -0.054 0.000 0.971 135 K CB -0.111 32.358 32.500 -0.051 0.000 0.795 135 K HN 2.073 nan 8.250 nan 0.000 0.459 136 S N -0.463 115.181 115.700 -0.094 0.000 2.614 136 S HA 0.599 5.067 4.470 -0.003 0.000 0.275 136 S C -0.540 173.962 174.600 -0.162 0.000 1.161 136 S CA -0.127 57.991 58.200 -0.137 0.000 0.969 136 S CB 0.837 63.937 63.200 -0.168 0.000 1.059 136 S HN 1.077 nan 8.310 nan 0.000 0.482 137 V N -0.689 119.127 119.914 -0.164 0.000 3.141 137 V HA 0.802 4.920 4.120 -0.003 0.000 0.312 137 V C -1.127 174.877 176.094 -0.151 0.000 1.157 137 V CA -1.544 60.675 62.300 -0.135 0.000 1.041 137 V CB 0.852 32.657 31.823 -0.030 0.000 1.071 137 V HN 0.978 nan 8.190 nan 0.000 0.441 138 W N 0.403 121.696 121.300 -0.011 0.000 2.266 138 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 138 W C 0.360 176.860 176.519 -0.032 0.000 1.310 138 W CA 0.043 57.386 57.345 -0.005 0.000 1.207 138 W CB 1.343 30.801 29.460 -0.004 0.000 1.199 138 W HN 0.607 nan 8.180 nan 0.000 0.544 139 T N 3.357 118.068 114.554 0.262 0.000 2.749 139 T HA 0.305 4.653 4.350 -0.003 0.000 0.287 139 T C -0.475 174.235 174.700 0.016 0.000 0.970 139 T CA -0.591 61.525 62.100 0.028 0.000 0.980 139 T CB 0.710 69.517 68.868 -0.101 0.000 0.924 139 T HN 0.053 nan 8.240 nan 0.000 0.456 140 V N 4.789 124.652 119.914 -0.084 0.000 2.320 140 V HA 0.255 4.373 4.120 -0.003 0.000 0.265 140 V C -0.574 175.458 176.094 -0.103 0.000 1.048 140 V CA -0.996 61.283 62.300 -0.034 0.000 0.865 140 V CB 0.027 31.830 31.823 -0.034 0.000 1.043 140 V HN 0.842 nan 8.190 nan 0.000 0.474 141 W N 5.628 126.969 121.300 0.067 0.000 2.388 141 W HA 0.510 5.168 4.660 -0.004 0.000 0.308 141 W C -0.170 176.379 176.519 0.050 0.000 1.263 141 W CA -0.470 56.914 57.345 0.065 0.000 1.286 141 W CB 0.842 30.343 29.460 0.068 0.000 1.294 141 W HN 0.352 nan 8.180 nan 0.000 0.493 142 L N 5.574 126.941 121.223 0.241 0.000 2.272 142 L HA 0.423 4.761 4.340 -0.003 0.000 0.289 142 L C -0.656 176.341 176.870 0.212 0.000 1.032 142 L CA -0.224 54.722 54.840 0.177 0.000 0.810 142 L CB 0.559 42.683 42.059 0.108 0.000 1.205 142 L HN 0.296 nan 8.230 nan 0.000 0.422 143 D N 5.052 125.568 120.400 0.193 0.000 2.481 143 D HA 0.327 4.965 4.640 -0.003 0.000 0.246 143 D C -0.984 175.463 176.300 0.244 0.000 1.109 143 D CA -0.132 54.007 54.000 0.232 0.000 0.845 143 D CB 2.413 43.323 40.800 0.184 0.000 1.160 143 D HN 0.227 nan 8.370 nan 0.000 0.534 144 V N 3.519 123.613 119.914 0.300 0.000 2.384 144 V HA 0.247 4.365 4.120 -0.003 0.000 0.287 144 V C -0.898 175.427 176.094 0.384 0.000 1.020 144 V CA -0.617 61.841 62.300 0.263 0.000 0.850 144 V CB 0.879 32.789 31.823 0.144 0.000 0.987 144 V HN 0.378 nan 8.190 nan 0.000 0.436 145 Y N 3.370 123.700 120.300 0.050 0.000 2.328 145 Y HA 0.520 5.068 4.550 -0.003 0.000 0.336 145 Y C 0.100 176.031 175.900 0.052 0.000 0.960 145 Y CA -1.030 57.105 58.100 0.058 0.000 1.134 145 Y CB 2.094 40.589 38.460 0.058 0.000 1.166 145 Y HN 0.384 nan 8.280 nan 0.000 0.464 146 V N 6.325 126.309 119.914 0.116 0.000 2.385 146 V HA 0.134 4.252 4.120 -0.003 0.000 0.269 146 V C 0.766 176.937 176.094 0.128 0.000 1.043 146 V CA -0.048 62.314 62.300 0.103 0.000 0.906 146 V CB 0.750 32.639 31.823 0.109 0.000 0.995 146 V HN 0.810 nan 8.190 nan 0.000 0.467 147 L N 2.110 123.392 121.223 0.099 0.000 2.408 147 L HA 0.429 4.767 4.340 -0.003 0.000 0.215 147 L C 0.241 177.154 176.870 0.072 0.000 1.081 147 L CA 0.565 55.460 54.840 0.092 0.000 0.840 147 L CB 0.293 42.391 42.059 0.066 0.000 1.002 147 L HN 0.541 nan 8.230 nan 0.000 0.468 148 D N -1.041 119.394 120.400 0.059 0.000 2.855 148 D HA 0.188 4.826 4.640 -0.003 0.000 0.241 148 D C -1.595 174.744 176.300 0.064 0.000 1.277 148 D CA -0.442 53.592 54.000 0.057 0.000 0.918 148 D CB 1.415 42.231 40.800 0.027 0.000 1.462 148 D HN -0.101 nan 8.370 nan 0.000 0.559 149 Y N 2.089 122.378 120.300 -0.019 0.000 2.535 149 Y HA 0.453 5.001 4.550 -0.003 0.000 0.349 149 Y C 1.283 177.152 175.900 -0.052 0.000 0.992 149 Y CA -0.010 58.066 58.100 -0.041 0.000 1.248 149 Y CB 1.081 39.465 38.460 -0.127 0.000 1.124 149 Y HN 0.552 nan 8.280 nan 0.000 0.520 150 G N 2.857 111.632 108.800 -0.041 0.000 3.159 150 G HA2 0.424 4.382 3.960 -0.003 0.000 0.232 150 G HA3 0.424 4.382 3.960 -0.003 0.000 0.232 150 G C 0.392 175.288 174.900 -0.008 0.000 1.116 150 G CA 0.189 45.295 45.100 0.010 0.000 0.767 150 G HN 1.126 nan 8.290 nan 0.000 0.547 151 G N 0.241 108.979 108.800 -0.104 0.000 2.663 151 G HA2 0.173 4.131 3.960 -0.003 0.000 0.686 151 G HA3 0.173 4.131 3.960 -0.003 0.000 0.686 151 G C -0.057 174.752 174.900 -0.152 0.000 1.246 151 G CA 0.055 45.122 45.100 -0.055 0.000 0.795 151 G HN 1.267 nan 8.290 nan 0.000 0.627 152 N N -1.146 117.495 118.700 -0.098 0.000 2.671 152 N HA -0.167 4.571 4.740 -0.003 0.000 0.261 152 N C 1.320 176.757 175.510 -0.122 0.000 1.053 152 N CA 1.633 54.636 53.050 -0.078 0.000 0.732 152 N CB -0.872 37.586 38.487 -0.048 0.000 0.887 152 N HN 1.426 nan 8.380 nan 0.000 0.546 153 V N 0.565 120.353 119.914 -0.209 0.000 2.453 153 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 153 V C 2.329 178.371 176.094 -0.087 0.000 1.048 153 V CA 1.502 63.667 62.300 -0.225 0.000 1.049 153 V CB -0.477 31.139 31.823 -0.346 0.000 0.672 153 V HN 0.579 nan 8.190 nan 0.000 0.457 154 L N 0.911 122.105 121.223 -0.047 0.000 2.013 154 L HA -0.241 4.097 4.340 -0.003 0.000 0.212 154 L C 2.060 178.937 176.870 0.012 0.000 1.073 154 L CA 2.295 57.129 54.840 -0.011 0.000 0.753 154 L CB -0.956 41.101 42.059 -0.005 0.000 0.890 154 L HN 0.323 nan 8.230 nan 0.000 0.432 155 D N -0.184 120.237 120.400 0.035 0.000 2.117 155 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 155 D C 2.193 178.521 176.300 0.047 0.000 0.987 155 D CA 1.556 55.602 54.000 0.077 0.000 0.829 155 D CB -0.354 40.551 40.800 0.174 0.000 0.961 155 D HN 0.520 nan 8.370 nan 0.000 0.460 156 A N 0.042 122.875 122.820 0.022 0.000 2.015 156 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 156 A C 2.400 179.980 177.584 -0.005 0.000 1.163 156 A CA 0.973 53.008 52.037 -0.003 0.000 0.646 156 A CB -0.724 18.259 19.000 -0.028 0.000 0.806 156 A HN 0.335 nan 8.150 nan 0.000 0.448 157 C N -1.494 117.807 119.300 0.001 0.000 2.476 157 C HA -0.043 4.415 4.460 -0.003 0.000 0.278 157 C C 2.981 177.986 174.990 0.026 0.000 1.274 157 C CA 1.358 60.386 59.018 0.016 0.000 1.713 157 C CB -1.357 26.393 27.740 0.017 0.000 2.039 157 C HN 0.627 nan 8.230 nan 0.000 0.484 158 T N 2.085 116.655 114.554 0.026 0.000 2.624 158 T HA -0.214 4.134 4.350 -0.003 0.000 0.268 158 T C 1.687 176.406 174.700 0.031 0.000 1.041 158 T CA 1.673 63.793 62.100 0.035 0.000 1.159 158 T CB -0.466 68.425 68.868 0.039 0.000 0.863 158 T HN 0.453 nan 8.240 nan 0.000 0.434 159 L N 0.655 121.885 121.223 0.012 0.000 1.994 159 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 159 L C 3.133 180.002 176.870 -0.002 0.000 1.071 159 L CA 1.478 56.312 54.840 -0.009 0.000 0.745 159 L CB -0.865 41.168 42.059 -0.043 0.000 0.892 159 L HN 0.264 nan 8.230 nan 0.000 0.431 160 A N -0.596 122.224 122.820 -0.001 0.000 1.940 160 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 160 A C 2.499 180.106 177.584 0.038 0.000 1.176 160 A CA 2.219 54.262 52.037 0.009 0.000 0.631 160 A CB -0.568 18.439 19.000 0.012 0.000 0.814 160 A HN 0.419 nan 8.150 nan 0.000 0.446 161 S N -0.587 115.142 115.700 0.048 0.000 2.338 161 S HA -0.113 4.355 4.470 -0.003 0.000 0.218 161 S C 1.933 176.582 174.600 0.082 0.000 1.032 161 S CA 1.313 59.551 58.200 0.064 0.000 0.999 161 S CB -0.613 62.623 63.200 0.060 0.000 0.905 161 S HN 0.335 nan 8.310 nan 0.000 0.439 162 V N 2.323 122.292 119.914 0.093 0.000 2.324 162 V HA -0.287 3.831 4.120 -0.003 0.000 0.250 162 V C 2.630 178.846 176.094 0.204 0.000 1.060 162 V CA 1.932 64.326 62.300 0.157 0.000 1.042 162 V CB -1.236 30.662 31.823 0.125 0.000 0.650 162 V HN 0.551 nan 8.190 nan 0.000 0.450 163 A N -0.307 122.577 122.820 0.107 0.000 1.902 163 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 163 A C 2.433 180.087 177.584 0.117 0.000 1.181 163 A CA 2.066 54.159 52.037 0.095 0.000 0.623 163 A CB -0.805 18.212 19.000 0.028 0.000 0.818 163 A HN 0.594 nan 8.150 nan 0.000 0.443 164 A N -0.217 122.656 122.820 0.087 0.000 1.902 164 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 164 A C 2.175 179.796 177.584 0.060 0.000 1.181 164 A CA 1.553 53.632 52.037 0.071 0.000 0.623 164 A CB -0.631 18.406 19.000 0.062 0.000 0.818 164 A HN 0.476 nan 8.150 nan 0.000 0.443 165 L N -2.460 118.803 121.223 0.066 0.000 2.046 165 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 165 L C 2.513 179.346 176.870 -0.061 0.000 1.077 165 L CA 1.410 56.244 54.840 -0.010 0.000 0.747 165 L CB -0.620 41.423 42.059 -0.026 0.000 0.896 165 L HN 0.445 nan 8.230 nan 0.000 0.432 166 Y N -0.458 119.829 120.300 -0.022 0.000 2.421 166 Y HA -0.185 4.363 4.550 -0.003 0.000 0.292 166 Y C 2.472 178.354 175.900 -0.030 0.000 1.136 166 Y CA 1.293 59.378 58.100 -0.024 0.000 1.255 166 Y CB -0.283 38.174 38.460 -0.006 0.000 0.991 166 Y HN 0.270 nan 8.280 nan 0.000 0.552 167 N N -0.328 118.433 118.700 0.101 0.000 2.467 167 N HA -0.054 4.683 4.740 -0.003 0.000 0.184 167 N C -0.259 175.237 175.510 -0.022 0.000 1.106 167 N CA 0.263 53.340 53.050 0.046 0.000 0.892 167 N CB 0.180 38.700 38.487 0.056 0.000 0.969 167 N HN 0.110 nan 8.380 nan 0.000 0.454 168 T N 1.617 116.133 114.554 -0.063 0.000 2.870 168 T HA 0.123 4.471 4.350 -0.003 0.000 0.300 168 T C -0.045 174.534 174.700 -0.202 0.000 0.989 168 T CA 0.235 62.260 62.100 -0.125 0.000 1.139 168 T CB 1.128 69.911 68.868 -0.141 0.000 0.920 168 T HN -0.016 nan 8.240 nan 0.000 0.537 169 K N 2.575 122.812 120.400 -0.271 0.000 2.213 169 K HA 0.509 4.827 4.320 -0.003 0.000 0.270 169 K C -0.544 175.643 176.600 -0.689 0.000 1.002 169 K CA -0.476 55.551 56.287 -0.434 0.000 0.868 169 K CB 1.226 33.450 32.500 -0.461 0.000 1.093 169 K HN 0.336 nan 8.250 nan 0.000 0.454 170 V N 4.129 123.677 119.914 -0.610 0.000 2.644 170 V HA 0.334 4.452 4.120 -0.003 0.000 0.295 170 V C -0.304 175.421 176.094 -0.614 0.000 1.053 170 V CA -0.622 61.290 62.300 -0.647 0.000 0.987 170 V CB 0.445 31.993 31.823 -0.458 0.000 1.006 170 V HN 0.576 nan 8.190 nan 0.000 0.472 171 Y N 0.730 120.963 120.300 -0.112 0.000 2.596 171 Y HA 0.628 5.176 4.550 -0.004 0.000 0.326 171 Y C 0.761 176.749 175.900 0.146 0.000 1.167 171 Y CA -0.851 57.276 58.100 0.045 0.000 1.246 171 Y CB 0.872 39.381 38.460 0.081 0.000 1.347 171 Y HN 0.606 nan 8.280 nan 0.000 0.515 172 K N 0.270 120.863 120.400 0.321 0.000 2.382 172 K HA 0.509 4.827 4.320 -0.003 0.000 0.275 172 K C -0.786 175.949 176.600 0.225 0.000 1.009 172 K CA -0.364 56.053 56.287 0.216 0.000 0.970 172 K CB -0.297 32.292 32.500 0.147 0.000 0.934 172 K HN 0.536 nan 8.250 nan 0.000 0.479 173 V N 0.813 120.828 119.914 0.168 0.000 2.250 173 V HA 0.512 4.630 4.120 -0.003 0.000 0.268 173 V C 0.498 176.621 176.094 0.049 0.000 1.043 173 V CA -0.670 61.699 62.300 0.115 0.000 0.814 173 V CB 0.122 32.001 31.823 0.093 0.000 1.072 173 V HN 0.953 nan 8.190 nan 0.000 0.451 174 E N 2.272 122.496 120.200 0.040 0.000 2.159 174 E HA 0.525 4.873 4.350 -0.003 0.000 0.272 174 E C 0.372 176.971 176.600 -0.001 0.000 1.138 174 E CA 0.545 56.958 56.400 0.020 0.000 0.915 174 E CB 0.406 30.118 29.700 0.020 0.000 1.028 174 E HN 1.084 nan 8.360 nan 0.000 0.423 181 S N 0.283 115.967 115.700 -0.027 0.000 2.570 181 S HA 0.852 5.320 4.470 -0.003 0.000 0.286 181 S C -0.460 174.144 174.600 0.006 0.000 1.099 181 S CA -0.178 58.014 58.200 -0.013 0.000 0.913 181 S CB 1.583 64.779 63.200 -0.007 0.000 1.085 181 S HN 1.625 nan 8.310 nan 0.000 0.480 182 V N 2.625 122.556 119.914 0.027 0.000 2.686 182 V HA 0.508 4.626 4.120 -0.003 0.000 0.295 182 V C 0.341 176.463 176.094 0.047 0.000 1.057 182 V CA -1.001 61.352 62.300 0.088 0.000 1.012 182 V CB 1.440 33.354 31.823 0.150 0.000 1.006 182 V HN 0.903 nan 8.190 nan 0.000 0.477 183 N N 2.703 121.442 118.700 0.066 0.000 2.569 183 N HA 0.266 5.004 4.740 -0.003 0.000 0.254 183 N C 0.013 175.463 175.510 -0.100 0.000 1.004 183 N CA -0.566 52.484 53.050 0.000 0.000 0.904 183 N CB 1.079 39.589 38.487 0.037 0.000 1.165 183 N HN 0.642 nan 8.380 nan 0.000 0.513 184 K N 2.097 122.325 120.400 -0.287 0.000 2.627 184 K HA 0.059 4.377 4.320 -0.003 0.000 0.212 184 K C 0.216 176.509 176.600 -0.512 0.000 1.041 184 K CA 0.028 55.849 56.287 -0.777 0.000 1.205 184 K CB -0.017 32.081 32.500 -0.670 0.000 0.936 184 K HN 0.589 nan 8.250 nan 0.000 0.489 185 N N -1.665 116.946 118.700 -0.148 0.000 2.036 185 N HA -0.043 4.695 4.740 -0.003 0.000 0.228 185 N C -0.316 175.255 175.510 0.103 0.000 1.368 185 N CA -0.063 52.997 53.050 0.016 0.000 0.846 185 N CB 0.130 38.610 38.487 -0.012 0.000 1.145 185 N HN 0.037 nan 8.380 nan 0.000 0.502 186 E N 1.123 121.404 120.200 0.135 0.000 2.028 186 E HA 0.512 4.860 4.350 -0.003 0.000 0.266 186 E C -0.568 176.170 176.600 0.230 0.000 0.962 186 E CA -0.760 55.726 56.400 0.144 0.000 0.784 186 E CB 0.610 30.369 29.700 0.099 0.000 1.114 186 E HN 0.203 nan 8.360 nan 0.000 0.414 187 V N 3.746 123.768 119.914 0.181 0.000 2.439 187 V HA 0.000 4.118 4.120 -0.003 0.000 0.271 187 V C 1.592 177.690 176.094 0.007 0.000 1.040 187 V CA -0.022 62.316 62.300 0.063 0.000 1.002 187 V CB 0.997 32.811 31.823 -0.015 0.000 1.000 187 V HN 0.728 nan 8.190 nan 0.000 0.477 188 V N 4.487 124.388 119.914 -0.022 0.000 2.446 188 V HA 0.306 4.424 4.120 -0.003 0.000 0.244 188 V C 1.261 177.326 176.094 -0.049 0.000 1.039 188 V CA 1.996 64.291 62.300 -0.008 0.000 1.045 188 V CB 0.076 31.922 31.823 0.038 0.000 0.681 188 V HN 1.070 nan 8.190 nan 0.000 0.459 189 G N -1.134 107.598 108.800 -0.112 0.000 2.435 189 G HA2 0.313 4.271 3.960 -0.003 0.000 0.228 189 G HA3 0.313 4.271 3.960 -0.003 0.000 0.228 189 G C -1.461 173.337 174.900 -0.169 0.000 1.198 189 G CA -0.634 44.399 45.100 -0.112 0.000 0.948 189 G HN 0.027 nan 8.290 nan 0.000 0.487 190 K N -0.604 119.703 120.400 -0.154 0.000 2.306 190 K HA 0.639 4.957 4.320 -0.003 0.000 0.236 190 K C -0.970 175.500 176.600 -0.217 0.000 1.013 190 K CA -0.941 55.234 56.287 -0.186 0.000 0.857 190 K CB 2.244 34.657 32.500 -0.144 0.000 1.214 190 K HN 0.214 nan 8.250 nan 0.000 0.449 191 L N 3.116 124.187 121.223 -0.253 0.000 2.485 191 L HA 0.077 4.415 4.340 -0.003 0.000 0.275 191 L C -1.864 174.861 176.870 -0.241 0.000 1.207 191 L CA -1.282 53.402 54.840 -0.261 0.000 0.855 191 L CB -0.204 41.690 42.059 -0.275 0.000 1.114 191 L HN 0.398 nan 8.230 nan 0.000 0.485 192 P HA 0.096 nan 4.420 nan 0.000 0.249 192 P C -0.875 176.304 177.300 -0.202 0.000 1.737 192 P CA 0.069 63.074 63.100 -0.159 0.000 1.128 192 P CB -0.241 31.396 31.700 -0.104 0.000 1.942 193 L N 2.977 124.038 121.223 -0.271 0.000 2.272 193 L HA 0.303 4.641 4.340 -0.003 0.000 0.289 193 L C 1.660 178.385 176.870 -0.240 0.000 1.032 193 L CA -0.584 54.061 54.840 -0.325 0.000 0.810 193 L CB 0.908 42.583 42.059 -0.640 0.000 1.205 193 L HN 0.052 nan 8.230 nan 0.000 0.422 194 N N 2.238 120.735 118.700 -0.337 0.000 2.171 194 N HA -0.052 4.686 4.740 -0.003 0.000 0.184 194 N C -0.701 174.637 175.510 -0.287 0.000 1.021 194 N CA 1.157 53.944 53.050 -0.438 0.000 0.854 194 N CB 0.232 38.232 38.487 -0.810 0.000 0.994 194 N HN 0.564 nan 8.380 nan 0.000 0.426 195 Y N -3.009 117.375 120.300 0.140 0.000 2.732 195 Y HA 0.475 5.024 4.550 -0.003 0.000 0.342 195 Y C -3.024 173.019 175.900 0.239 0.000 1.203 195 Y CA -2.523 55.691 58.100 0.189 0.000 1.092 195 Y CB -0.009 38.510 38.460 0.098 0.000 1.345 195 Y HN -0.195 nan 8.280 nan 0.000 0.458 196 P HA 0.448 nan 4.420 nan 0.000 0.274 196 P C -0.971 176.480 177.300 0.253 0.000 1.256 196 P CA -0.276 62.979 63.100 0.259 0.000 0.795 196 P CB 2.156 33.843 31.700 -0.022 0.000 1.038 197 V N 0.615 120.637 119.914 0.180 0.000 2.760 197 V HA 0.369 4.487 4.120 -0.003 0.000 0.309 197 V C -0.002 176.149 176.094 0.095 0.000 1.077 197 V CA -0.737 61.651 62.300 0.146 0.000 0.910 197 V CB 2.361 34.283 31.823 0.165 0.000 1.008 197 V HN 0.495 nan 8.190 nan 0.000 0.424 198 V N 1.377 121.350 119.914 0.098 0.000 2.769 198 V HA 0.818 4.936 4.120 -0.003 0.000 0.312 198 V C -0.275 175.892 176.094 0.123 0.000 1.061 198 V CA -0.392 61.958 62.300 0.083 0.000 0.931 198 V CB 1.969 33.822 31.823 0.049 0.000 1.010 198 V HN 0.776 nan 8.190 nan 0.000 0.433 199 T N 5.008 119.625 114.554 0.103 0.000 2.779 199 T HA 0.737 5.085 4.350 -0.003 0.000 0.280 199 T C -0.644 174.167 174.700 0.185 0.000 0.987 199 T CA 0.023 62.197 62.100 0.122 0.000 0.966 199 T CB 1.076 69.984 68.868 0.066 0.000 0.933 199 T HN 0.583 nan 8.240 nan 0.000 0.442 200 I N 2.652 123.380 120.570 0.265 0.000 2.362 200 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 200 I C 0.184 176.468 176.117 0.279 0.000 0.994 200 I CA -0.046 61.456 61.300 0.336 0.000 1.158 200 I CB 1.869 40.106 38.000 0.395 0.000 1.315 200 I HN 0.491 nan 8.210 nan 0.000 0.451 201 S N 4.996 120.814 115.700 0.197 0.000 2.442 201 S HA 0.640 5.108 4.470 -0.003 0.000 0.297 201 S C -0.414 174.239 174.600 0.088 0.000 1.131 201 S CA -0.606 57.660 58.200 0.110 0.000 1.092 201 S CB 1.317 64.546 63.200 0.047 0.000 0.998 201 S HN 0.279 nan 8.310 nan 0.000 0.478 202 V N 2.879 122.863 119.914 0.117 0.000 2.409 202 V HA 0.691 4.809 4.120 -0.003 0.000 0.291 202 V C 0.132 176.262 176.094 0.060 0.000 1.020 202 V CA -0.820 61.534 62.300 0.091 0.000 0.848 202 V CB 1.264 33.186 31.823 0.164 0.000 0.990 202 V HN 0.948 nan 8.190 nan 0.000 0.430 203 A N 4.258 127.095 122.820 0.028 0.000 2.290 203 A HA 0.711 5.029 4.320 -0.003 0.000 0.310 203 A C -0.089 177.527 177.584 0.053 0.000 1.202 203 A CA -0.671 51.389 52.037 0.039 0.000 0.837 203 A CB 0.733 19.757 19.000 0.041 0.000 1.139 203 A HN 0.880 nan 8.150 nan 0.000 0.509 204 K N 2.598 123.036 120.400 0.064 0.000 2.263 204 K HA 0.469 4.787 4.320 -0.003 0.000 0.282 204 K C -1.335 175.329 176.600 0.107 0.000 1.089 204 K CA -0.019 56.313 56.287 0.075 0.000 0.907 204 K CB 0.550 33.084 32.500 0.056 0.000 1.148 204 K HN 0.305 nan 8.250 nan 0.000 0.470 205 V N 5.187 125.204 119.914 0.172 0.000 2.384 205 V HA 0.220 4.338 4.120 -0.003 0.000 0.287 205 V C 0.485 176.733 176.094 0.258 0.000 1.020 205 V CA -0.392 62.051 62.300 0.238 0.000 0.850 205 V CB 0.647 32.715 31.823 0.409 0.000 0.987 205 V HN 1.142 nan 8.190 nan 0.000 0.436 206 D N 3.588 124.085 120.400 0.161 0.000 4.134 206 D HA -0.313 4.325 4.640 -0.003 0.000 0.141 206 D C 1.502 177.813 176.300 0.019 0.000 0.779 206 D CA 2.415 56.480 54.000 0.109 0.000 1.126 206 D CB -0.313 40.605 40.800 0.197 0.000 0.523 206 D HN 0.785 nan 8.370 nan 0.000 0.513 207 K N -0.597 119.731 120.400 -0.121 0.000 2.358 207 K HA 0.171 4.489 4.320 -0.003 0.000 0.200 207 K C 0.097 176.490 176.600 -0.345 0.000 1.030 207 K CA -0.179 55.939 56.287 -0.282 0.000 1.097 207 K CB 0.238 32.495 32.500 -0.406 0.000 0.862 207 K HN 0.393 nan 8.250 nan 0.000 0.534 208 Y N 1.372 121.711 120.300 0.065 0.000 2.403 208 Y HA 0.437 4.985 4.550 -0.003 0.000 0.323 208 Y C 0.098 175.982 175.900 -0.026 0.000 1.226 208 Y CA -1.182 56.925 58.100 0.012 0.000 1.235 208 Y CB 1.160 39.624 38.460 0.007 0.000 1.248 208 Y HN -0.173 nan 8.280 nan 0.000 0.489 209 L N 2.278 123.554 121.223 0.088 0.000 2.329 209 L HA 0.725 5.063 4.340 -0.003 0.000 0.279 209 L C -1.116 175.708 176.870 -0.076 0.000 1.014 209 L CA -1.022 53.828 54.840 0.017 0.000 0.814 209 L CB 1.735 43.807 42.059 0.022 0.000 1.257 209 L HN 0.328 nan 8.230 nan 0.000 0.424 210 V N 3.298 123.155 119.914 -0.094 0.000 2.623 210 V HA 0.330 4.448 4.120 -0.003 0.000 0.304 210 V C -0.184 175.837 176.094 -0.121 0.000 1.054 210 V CA -0.652 61.539 62.300 -0.181 0.000 0.882 210 V CB 2.501 34.161 31.823 -0.271 0.000 1.002 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 3.930 123.754 119.914 -0.150 0.000 2.498 211 V HA 0.333 4.451 4.120 -0.003 0.000 0.279 211 V C 0.358 176.249 176.094 -0.338 0.000 1.048 211 V CA 0.024 62.215 62.300 -0.183 0.000 0.967 211 V CB 1.082 32.813 31.823 -0.154 0.000 0.988 211 V HN 1.140 nan 8.190 nan 0.000 0.473 212 D N 4.301 124.467 120.400 -0.391 0.000 3.357 212 D HA -0.117 4.521 4.640 -0.003 0.000 0.238 212 D C -2.355 173.811 176.300 -0.222 0.000 1.126 212 D CA -0.085 53.649 54.000 -0.444 0.000 0.984 212 D CB 0.029 40.231 40.800 -0.997 0.000 0.925 212 D HN 0.410 nan 8.370 nan 0.000 0.414 213 P HA 0.161 nan 4.420 nan 0.000 0.276 213 P C -0.007 177.279 177.300 -0.023 0.000 1.230 213 P CA -0.195 62.882 63.100 -0.038 0.000 0.776 213 P CB 0.840 32.542 31.700 0.004 0.000 0.888 214 D N 2.566 122.969 120.400 0.005 0.000 2.478 214 D HA 0.011 4.649 4.640 -0.003 0.000 0.274 214 D C 1.265 177.587 176.300 0.035 0.000 1.234 214 D CA -0.503 53.505 54.000 0.013 0.000 1.069 214 D CB -0.263 40.548 40.800 0.018 0.000 1.113 214 D HN 0.066 nan 8.370 nan 0.000 0.571 215 L N 0.001 121.249 121.223 0.042 0.000 2.017 215 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 215 L C 1.606 178.495 176.870 0.032 0.000 1.073 215 L CA 1.938 56.807 54.840 0.048 0.000 0.745 215 L CB -1.016 41.074 42.059 0.050 0.000 0.894 215 L HN 0.383 nan 8.230 nan 0.000 0.432 216 D N -0.486 119.935 120.400 0.034 0.000 2.092 216 D HA -0.215 4.423 4.640 -0.003 0.000 0.193 216 D C 2.031 178.352 176.300 0.035 0.000 0.994 216 D CA 1.601 55.617 54.000 0.027 0.000 0.828 216 D CB 0.051 40.862 40.800 0.018 0.000 0.963 216 D HN 0.501 nan 8.370 nan 0.000 0.450 217 E N 0.670 120.906 120.200 0.059 0.000 2.118 217 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 217 E C 2.079 178.729 176.600 0.083 0.000 0.992 217 E CA 0.755 57.216 56.400 0.101 0.000 0.804 217 E CB 0.034 29.822 29.700 0.147 0.000 0.741 217 E HN 0.370 nan 8.360 nan 0.000 0.458 218 E N 0.223 120.460 120.200 0.061 0.000 2.077 218 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 218 E C 2.210 178.835 176.600 0.042 0.000 0.989 218 E CA 1.393 57.826 56.400 0.054 0.000 0.800 218 E CB -0.035 29.704 29.700 0.065 0.000 0.746 218 E HN 0.224 nan 8.360 nan 0.000 0.452 219 S N 0.875 116.592 115.700 0.028 0.000 2.481 219 S HA -0.092 4.376 4.470 -0.003 0.000 0.231 219 S C 1.971 176.585 174.600 0.024 0.000 0.996 219 S CA 0.825 59.036 58.200 0.019 0.000 0.942 219 S CB -0.512 62.695 63.200 0.012 0.000 0.768 219 S HN 0.427 nan 8.310 nan 0.000 0.520 220 I N -1.166 119.423 120.570 0.032 0.000 4.139 220 I HA 0.390 4.558 4.170 -0.003 0.000 0.335 220 I C 0.753 176.902 176.117 0.054 0.000 1.327 220 I CA -0.819 60.500 61.300 0.032 0.000 1.112 220 I CB -0.030 37.977 38.000 0.013 0.000 1.058 220 I HN 0.234 nan 8.210 nan 0.000 0.396 221 M N 0.719 120.359 119.600 0.066 0.000 2.240 221 M HA 0.249 4.727 4.480 -0.003 0.000 0.333 221 M C -0.018 176.316 176.300 0.057 0.000 1.110 221 M CA 0.383 55.731 55.300 0.079 0.000 1.173 221 M CB 0.747 33.394 32.600 0.077 0.000 1.458 221 M HN -0.089 nan 8.290 nan 0.000 0.458 222 D N 2.019 122.454 120.400 0.058 0.000 2.103 222 D HA 0.248 4.886 4.640 -0.003 0.000 0.199 222 D C 0.382 176.701 176.300 0.032 0.000 0.978 222 D CA 1.669 55.693 54.000 0.040 0.000 0.829 222 D CB 0.081 40.904 40.800 0.038 0.000 0.981 222 D HN 0.752 nan 8.370 nan 0.000 0.464 223 A N -0.733 122.108 122.820 0.034 0.000 2.601 223 A HA 0.558 4.876 4.320 -0.003 0.000 0.291 223 A C -1.382 176.218 177.584 0.026 0.000 1.075 223 A CA -0.876 51.175 52.037 0.023 0.000 0.671 223 A CB 1.459 20.468 19.000 0.014 0.000 1.277 223 A HN 0.050 nan 8.150 nan 0.000 0.417 224 K N 0.417 120.825 120.400 0.012 0.000 2.395 224 K HA 0.881 5.199 4.320 -0.003 0.000 0.247 224 K C -1.505 175.080 176.600 -0.025 0.000 0.973 224 K CA -0.643 55.650 56.287 0.009 0.000 0.828 224 K CB 2.313 34.821 32.500 0.013 0.000 1.272 224 K HN 0.830 nan 8.250 nan 0.000 0.439 225 I N 1.262 121.812 120.570 -0.033 0.000 2.533 225 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 225 I C -1.527 174.460 176.117 -0.218 0.000 1.056 225 I CA -0.481 60.727 61.300 -0.154 0.000 1.057 225 I CB 2.399 40.310 38.000 -0.149 0.000 1.240 225 I HN 0.821 nan 8.210 nan 0.000 0.423 226 S N 6.664 122.141 115.700 -0.372 0.000 2.482 226 S HA 0.647 5.115 4.470 -0.003 0.000 0.303 226 S C -1.032 173.269 174.600 -0.499 0.000 1.091 226 S CA -0.377 57.669 58.200 -0.257 0.000 1.057 226 S CB 1.197 64.327 63.200 -0.116 0.000 1.031 226 S HN 0.384 nan 8.310 nan 0.000 0.485 227 F N 1.194 121.125 119.950 -0.032 0.000 2.493 227 F HA 0.462 4.987 4.527 -0.003 0.000 0.329 227 F C 0.594 176.237 175.800 -0.261 0.000 1.126 227 F CA -0.595 57.291 58.000 -0.189 0.000 0.937 227 F CB 1.794 40.680 39.000 -0.190 0.000 1.146 227 F HN 0.368 nan 8.300 nan 0.000 0.442 228 S N 2.774 118.357 115.700 -0.194 0.000 2.480 228 S HA 0.579 5.047 4.470 -0.003 0.000 0.286 228 S C -1.259 173.144 174.600 -0.328 0.000 1.180 228 S CA -0.530 57.584 58.200 -0.143 0.000 1.075 228 S CB 0.501 63.661 63.200 -0.066 0.000 0.996 228 S HN 0.435 nan 8.310 nan 0.000 0.487 229 Y N 0.854 121.192 120.300 0.063 0.000 2.425 229 Y HA 0.423 4.971 4.550 -0.003 0.000 0.344 229 Y C 1.004 176.892 175.900 -0.020 0.000 0.969 229 Y CA -0.955 57.156 58.100 0.018 0.000 1.052 229 Y CB 1.657 40.120 38.460 0.004 0.000 1.215 229 Y HN 0.649 nan 8.280 nan 0.000 0.451 230 T N -0.873 113.729 114.554 0.080 0.000 2.874 230 T HA 0.257 4.605 4.350 -0.003 0.000 0.281 230 T C -2.131 172.488 174.700 -0.135 0.000 0.994 230 T CA -2.086 59.933 62.100 -0.135 0.000 1.015 230 T CB 1.515 70.153 68.868 -0.383 0.000 1.028 230 T HN 0.309 nan 8.240 nan 0.000 0.523 231 P HA -0.103 nan 4.420 nan 0.000 0.216 231 P C 1.003 178.229 177.300 -0.123 0.000 1.150 231 P CA 1.133 64.150 63.100 -0.138 0.000 0.843 231 P CB -0.061 31.563 31.700 -0.127 0.000 0.787 232 D N -1.070 119.236 120.400 -0.156 0.000 2.319 232 D HA 0.005 4.643 4.640 -0.003 0.000 0.230 232 D C 0.257 176.518 176.300 -0.065 0.000 1.094 232 D CA -0.171 53.769 54.000 -0.101 0.000 0.856 232 D CB -0.403 40.337 40.800 -0.100 0.000 0.915 232 D HN -0.054 nan 8.370 nan 0.000 0.517 233 L N -0.397 120.801 121.223 -0.043 0.000 3.598 233 L HA -0.204 4.134 4.340 -0.003 0.000 0.422 233 L C 0.001 176.945 176.870 0.122 0.000 1.262 233 L CA 0.429 55.283 54.840 0.023 0.000 0.889 233 L CB -2.227 39.774 42.059 -0.097 0.000 1.857 233 L HN 0.202 nan 8.230 nan 0.000 0.858 234 K N 0.340 120.799 120.400 0.098 0.000 2.201 234 K HA 0.574 4.892 4.320 -0.003 0.000 0.278 234 K C 0.451 177.118 176.600 0.112 0.000 1.027 234 K CA -0.724 55.614 56.287 0.085 0.000 0.909 234 K CB 0.675 33.187 32.500 0.020 0.000 1.062 234 K HN 0.234 nan 8.250 nan 0.000 0.465 235 I N 4.018 124.628 120.570 0.068 0.000 2.618 235 I HA -0.057 4.111 4.170 -0.003 0.000 0.284 235 I C 0.691 176.770 176.117 -0.065 0.000 1.146 235 I CA 0.043 61.285 61.300 -0.098 0.000 1.425 235 I CB 1.030 39.000 38.000 -0.050 0.000 1.383 235 I HN 0.416 nan 8.210 nan 0.000 0.562 236 V N 5.028 124.877 119.914 -0.107 0.000 3.337 236 V HA 0.490 4.608 4.120 -0.003 0.000 0.307 236 V C 0.225 176.291 176.094 -0.046 0.000 1.505 236 V CA 0.407 62.683 62.300 -0.039 0.000 1.072 236 V CB 0.688 32.514 31.823 0.005 0.000 0.929 236 V HN 0.968 nan 8.190 nan 0.000 0.455 237 G N 0.667 109.418 108.800 -0.083 0.000 2.433 237 G HA2 0.485 4.443 3.960 -0.003 0.000 0.306 237 G HA3 0.485 4.443 3.960 -0.003 0.000 0.306 237 G C -1.634 173.186 174.900 -0.133 0.000 1.627 237 G CA -0.485 44.565 45.100 -0.083 0.000 0.893 237 G HN 0.085 nan 8.290 nan 0.000 0.648 238 I N 0.487 120.966 120.570 -0.152 0.000 2.619 238 I HA 0.578 4.746 4.170 -0.003 0.000 0.292 238 I C -0.678 175.298 176.117 -0.236 0.000 1.100 238 I CA -0.888 60.242 61.300 -0.284 0.000 1.043 238 I CB 2.683 40.521 38.000 -0.270 0.000 1.239 238 I HN 0.440 nan 8.210 nan 0.000 0.420 239 Q N 5.511 125.139 119.800 -0.288 0.000 2.350 239 Q HA 0.298 4.636 4.340 -0.003 0.000 0.255 239 Q C -1.097 174.791 176.000 -0.188 0.000 0.951 239 Q CA -0.599 55.092 55.803 -0.186 0.000 0.751 239 Q CB 1.686 30.349 28.738 -0.126 0.000 1.296 239 Q HN 0.479 nan 8.270 nan 0.000 0.453 240 K N 1.830 122.143 120.400 -0.145 0.000 2.237 240 K HA 0.567 4.885 4.320 -0.003 0.000 0.270 240 K C -0.938 175.623 176.600 -0.065 0.000 1.015 240 K CA 0.052 56.277 56.287 -0.102 0.000 0.949 240 K CB 0.909 33.366 32.500 -0.072 0.000 0.976 240 K HN 0.601 nan 8.250 nan 0.000 0.472 241 S N 0.594 116.267 115.700 -0.045 0.000 2.533 241 S HA 0.721 5.189 4.470 -0.003 0.000 0.271 241 S C -1.364 173.230 174.600 -0.010 0.000 1.143 241 S CA 0.211 58.396 58.200 -0.026 0.000 0.891 241 S CB 1.596 64.782 63.200 -0.024 0.000 1.105 241 S HN 1.073 nan 8.310 nan 0.000 0.468 242 G N 2.379 111.177 108.800 -0.003 0.000 2.515 242 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.686 242 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.686 242 G C -0.402 174.500 174.900 0.004 0.000 1.274 242 G CA -0.585 44.518 45.100 0.006 0.000 0.874 242 G HN 0.647 nan 8.290 nan 0.000 0.631 243 K N -0.102 120.302 120.400 0.007 0.000 2.487 243 K HA 0.243 4.561 4.320 -0.003 0.000 0.192 243 K C 1.639 178.243 176.600 0.006 0.000 1.027 243 K CA 0.721 57.011 56.287 0.005 0.000 1.054 243 K CB 0.336 32.840 32.500 0.006 0.000 0.824 243 K HN 0.766 nan 8.250 nan 0.000 0.510 244 G N 0.196 109.001 108.800 0.010 0.000 2.557 244 G HA2 0.319 4.277 3.960 -0.003 0.000 0.302 244 G HA3 0.319 4.277 3.960 -0.003 0.000 0.302 244 G C -0.342 174.563 174.900 0.009 0.000 1.311 244 G CA -0.564 44.542 45.100 0.011 0.000 1.030 244 G HN 0.177 nan 8.290 nan 0.000 0.509 245 S N -1.686 114.019 115.700 0.009 0.000 2.798 245 S HA 0.836 5.304 4.470 -0.003 0.000 0.312 245 S C -0.412 174.195 174.600 0.012 0.000 1.122 245 S CA -0.767 57.438 58.200 0.008 0.000 0.949 245 S CB 1.873 65.077 63.200 0.006 0.000 1.235 245 S HN 0.649 nan 8.310 nan 0.000 0.552 246 M N 1.803 121.410 119.600 0.012 0.000 2.365 246 M HA 0.361 4.839 4.480 -0.003 0.000 0.288 246 M C -0.514 175.796 176.300 0.016 0.000 1.152 246 M CA -0.341 54.969 55.300 0.018 0.000 0.948 246 M CB 2.347 34.962 32.600 0.024 0.000 1.729 246 M HN 1.073 nan 8.290 nan 0.000 0.487 247 S N 2.862 118.571 115.700 0.015 0.000 2.634 247 S HA 0.380 4.848 4.470 -0.003 0.000 0.261 247 S C 0.907 175.519 174.600 0.019 0.000 1.271 247 S CA -0.540 57.667 58.200 0.012 0.000 0.985 247 S CB 0.658 63.861 63.200 0.004 0.000 0.968 247 S HN 0.770 nan 8.310 nan 0.000 0.568 248 L N 0.801 122.034 121.223 0.016 0.000 2.017 248 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 248 L C 2.970 179.855 176.870 0.025 0.000 1.073 248 L CA 1.560 56.413 54.840 0.021 0.000 0.745 248 L CB -0.737 41.331 42.059 0.015 0.000 0.894 248 L HN 0.728 nan 8.230 nan 0.000 0.432 249 Q N -0.417 119.392 119.800 0.015 0.000 2.224 249 Q HA -0.171 4.167 4.340 -0.003 0.000 0.203 249 Q C 1.801 177.812 176.000 0.017 0.000 0.970 249 Q CA 1.070 56.881 55.803 0.012 0.000 0.865 249 Q CB -0.112 28.627 28.738 0.002 0.000 0.922 249 Q HN 0.409 nan 8.270 nan 0.000 0.445 250 D N 0.789 121.201 120.400 0.021 0.000 2.106 250 D HA -0.178 4.460 4.640 -0.003 0.000 0.191 250 D C 1.816 178.151 176.300 0.059 0.000 0.997 250 D CA 1.166 55.184 54.000 0.031 0.000 0.834 250 D CB -0.099 40.719 40.800 0.030 0.000 0.956 250 D HN 0.263 nan 8.370 nan 0.000 0.448 251 I N 0.899 121.514 120.570 0.076 0.000 2.226 251 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 251 I C 2.243 178.427 176.117 0.111 0.000 1.100 251 I CA 0.895 62.275 61.300 0.134 0.000 1.374 251 I CB -0.158 37.919 38.000 0.128 0.000 1.057 251 I HN -0.059 nan 8.210 nan 0.000 0.413 252 D N 0.898 121.332 120.400 0.056 0.000 2.103 252 D HA -0.248 4.390 4.640 -0.003 0.000 0.190 252 D C 2.184 178.476 176.300 -0.015 0.000 0.997 252 D CA 1.822 55.833 54.000 0.017 0.000 0.833 252 D CB -0.100 40.706 40.800 0.010 0.000 0.961 252 D HN 0.366 nan 8.370 nan 0.000 0.447 253 Q N -0.080 119.718 119.800 -0.004 0.000 2.124 253 Q HA -0.084 4.254 4.340 -0.003 0.000 0.202 253 Q C 2.287 178.272 176.000 -0.026 0.000 0.977 253 Q CA 1.473 57.266 55.803 -0.018 0.000 0.850 253 Q CB -0.197 28.539 28.738 -0.005 0.000 0.901 253 Q HN 0.322 nan 8.270 nan 0.000 0.429 254 A N 1.671 124.502 122.820 0.018 0.000 1.873 254 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 254 A C 2.025 179.535 177.584 -0.123 0.000 1.193 254 A CA 2.055 54.131 52.037 0.065 0.000 0.629 254 A CB -0.687 18.456 19.000 0.239 0.000 0.826 254 A HN 0.484 nan 8.150 nan 0.000 0.447 255 E N 0.333 120.308 120.200 -0.374 0.000 2.072 255 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 255 E C 1.642 178.013 176.600 -0.382 0.000 0.985 255 E CA 1.817 57.683 56.400 -0.889 0.000 0.801 255 E CB -0.572 28.645 29.700 -0.805 0.000 0.750 255 E HN 0.484 nan 8.360 nan 0.000 0.452 256 N N -0.065 118.512 118.700 -0.205 0.000 2.036 256 N HA -0.148 4.590 4.740 -0.003 0.000 0.195 256 N C 1.691 177.126 175.510 -0.124 0.000 1.037 256 N CA 2.434 55.404 53.050 -0.133 0.000 0.855 256 N CB -0.866 37.571 38.487 -0.083 0.000 1.033 256 N HN 0.391 nan 8.380 nan 0.000 0.423 257 T N 0.468 114.965 114.554 -0.095 0.000 2.674 257 T HA -0.057 4.291 4.350 -0.003 0.000 0.265 257 T C 1.950 176.618 174.700 -0.053 0.000 1.039 257 T CA 1.507 63.572 62.100 -0.059 0.000 1.150 257 T CB -0.702 68.150 68.868 -0.026 0.000 0.864 257 T HN 0.345 nan 8.240 nan 0.000 0.427 258 A N 1.651 124.444 122.820 -0.045 0.000 1.958 258 A HA -0.237 4.081 4.320 -0.003 0.000 0.221 258 A C 2.320 179.875 177.584 -0.048 0.000 1.178 258 A CA 2.230 54.306 52.037 0.065 0.000 0.642 258 A CB -0.661 18.417 19.000 0.130 0.000 0.816 258 A HN 0.445 nan 8.150 nan 0.000 0.453 259 R N -0.049 120.298 120.500 -0.256 0.000 2.057 259 R HA -0.090 4.248 4.340 -0.003 0.000 0.229 259 R C 2.419 178.489 176.300 -0.384 0.000 1.136 259 R CA 1.695 57.423 56.100 -0.620 0.000 0.952 259 R CB -0.290 29.712 30.300 -0.496 0.000 0.848 259 R HN 0.633 nan 8.270 nan 0.000 0.430 260 S N -1.091 114.480 115.700 -0.215 0.000 2.547 260 S HA -0.041 4.427 4.470 -0.003 0.000 0.235 260 S C 1.402 175.942 174.600 -0.100 0.000 0.980 260 S CA 1.215 59.328 58.200 -0.145 0.000 0.941 260 S CB 0.112 63.252 63.200 -0.100 0.000 0.763 260 S HN 0.302 nan 8.310 nan 0.000 0.532 261 T N 2.061 116.568 114.554 -0.079 0.000 2.939 261 T HA 0.317 4.665 4.350 -0.003 0.000 0.254 261 T C 2.277 176.949 174.700 -0.048 0.000 1.041 261 T CA 0.746 62.843 62.100 -0.004 0.000 1.142 261 T CB -0.623 68.312 68.868 0.111 0.000 0.874 261 T HN 0.556 nan 8.240 nan 0.000 0.452 262 A N 1.748 124.498 122.820 -0.117 0.000 1.927 262 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 262 A C 2.519 180.019 177.584 -0.139 0.000 1.185 262 A CA 1.900 53.852 52.037 -0.141 0.000 0.639 262 A CB -1.296 17.490 19.000 -0.358 0.000 0.820 262 A HN 0.361 nan 8.150 nan 0.000 0.451 263 V N -0.030 119.788 119.914 -0.160 0.000 2.252 263 V HA -0.354 3.764 4.120 -0.003 0.000 0.249 263 V C 2.404 178.444 176.094 -0.091 0.000 1.056 263 V CA 2.584 64.811 62.300 -0.120 0.000 1.022 263 V CB -0.968 30.787 31.823 -0.114 0.000 0.641 263 V HN 0.579 nan 8.190 nan 0.000 0.445 264 K N -0.149 120.203 120.400 -0.080 0.000 2.026 264 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 264 K C 2.122 178.670 176.600 -0.088 0.000 1.048 264 K CA 1.568 57.816 56.287 -0.065 0.000 0.929 264 K CB -0.475 32.002 32.500 -0.039 0.000 0.713 264 K HN 0.273 nan 8.250 nan 0.000 0.439 265 L N 1.218 122.363 121.223 -0.130 0.000 2.046 265 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 265 L C 1.920 178.713 176.870 -0.129 0.000 1.077 265 L CA 1.411 56.132 54.840 -0.198 0.000 0.747 265 L CB -0.249 41.609 42.059 -0.336 0.000 0.896 265 L HN 0.152 nan 8.230 nan 0.000 0.432 266 L N -0.770 120.394 121.223 -0.098 0.000 2.042 266 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 266 L C 2.495 179.325 176.870 -0.067 0.000 1.076 266 L CA 1.589 56.385 54.840 -0.072 0.000 0.749 266 L CB -0.427 41.594 42.059 -0.062 0.000 0.893 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 E N -0.461 119.699 120.200 -0.065 0.000 2.058 267 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 267 E C 2.109 178.678 176.600 -0.053 0.000 0.997 267 E CA 1.380 57.745 56.400 -0.058 0.000 0.801 267 E CB -0.104 29.563 29.700 -0.054 0.000 0.746 267 E HN 0.426 nan 8.360 nan 0.000 0.450 268 E N 0.451 120.623 120.200 -0.047 0.000 2.110 268 E HA -0.193 4.154 4.350 -0.003 0.000 0.193 268 E C 2.124 178.760 176.600 0.060 0.000 0.988 268 E CA 0.509 56.900 56.400 -0.014 0.000 0.804 268 E CB 0.031 29.727 29.700 -0.006 0.000 0.745 268 E HN 0.096 nan 8.360 nan 0.000 0.458 269 L N 1.505 122.737 121.223 0.016 0.000 2.083 269 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 269 L C 1.905 178.769 176.870 -0.009 0.000 1.083 269 L CA 1.829 56.681 54.840 0.019 0.000 0.752 269 L CB -0.175 41.852 42.059 -0.053 0.000 0.899 269 L HN -0.080 nan 8.230 nan 0.000 0.433 270 K N -0.510 119.856 120.400 -0.056 0.000 2.097 270 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 270 K C 2.106 178.665 176.600 -0.069 0.000 1.050 270 K CA 1.439 57.673 56.287 -0.088 0.000 0.938 270 K CB -0.102 32.347 32.500 -0.084 0.000 0.718 270 K HN 0.325 nan 8.250 nan 0.000 0.442 271 K N -0.021 120.335 120.400 -0.073 0.000 2.063 271 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 271 K C 1.951 178.463 176.600 -0.147 0.000 1.048 271 K CA 1.607 57.820 56.287 -0.123 0.000 0.928 271 K CB -0.194 32.200 32.500 -0.177 0.000 0.713 271 K HN 0.278 nan 8.250 nan 0.000 0.442 272 H N 0.108 119.146 119.070 -0.054 0.000 2.423 272 H HA -0.017 4.537 4.556 -0.003 0.000 0.297 272 H C 1.712 177.014 175.328 -0.043 0.000 1.075 272 H CA 1.171 57.194 56.048 -0.042 0.000 1.342 272 H CB 0.117 29.853 29.762 -0.042 0.000 1.395 272 H HN 0.051 nan 8.280 nan 0.000 0.530 273 L N -1.231 120.013 121.223 0.035 0.000 2.446 273 L HA 0.199 4.537 4.340 -0.003 0.000 0.219 273 L C 0.723 177.582 176.870 -0.020 0.000 1.116 273 L CA 0.357 55.185 54.840 -0.019 0.000 0.844 273 L CB 0.208 42.177 42.059 -0.151 0.000 0.970 273 L HN 0.426 nan 8.230 nan 0.000 0.457 274 G N 1.529 110.310 108.800 -0.032 0.000 2.851 274 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.272 274 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.272 274 G C 0.083 174.966 174.900 -0.029 0.000 1.100 274 G CA -0.120 44.964 45.100 -0.026 0.000 1.197 274 G HN 0.179 nan 8.290 nan 0.000 0.561 275 I N 0.000 120.544 120.570 -0.043 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 275 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494