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 3exs_1_C DATA FIRST_RESID 5 DATA SEQUENCE LPNLQVALDH SNLKGAITAA VSVGNEVDVI EAGTVCLLQV GSELVEVLRS DATA SEQUENCE LFPDKIIVAD TKCADAGGTV AKNNAVRGAD WMTCICSATI PTMKAARKAI DATA SEQUENCE EDINPDKGEI QVELYGDWTY DQAQQWLDAG ISQAIYHQSR XXXXXXXXXG DATA SEQUENCE EKDLNKVKKL IEMGFRVSVT GGLSVDTLKL FEGVDVFTFI AGRGITEAKN DATA SEQUENCE PAGAARAFKD EIKRIWG 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.775 176.870 -0.159 0.000 1.165 5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5 L CB 0.000 42.069 42.059 0.017 0.000 0.961 6 P HA 0.099 nan 4.420 nan 0.000 0.263 6 P C -0.821 176.310 177.300 -0.280 0.000 1.195 6 P CA 0.087 62.946 63.100 -0.402 0.000 0.762 6 P CB 0.207 31.566 31.700 -0.570 0.000 0.799 7 N N 1.539 120.007 118.700 -0.386 0.000 2.454 7 N HA 0.109 4.849 4.740 0.000 0.000 0.254 7 N C -0.347 175.055 175.510 -0.181 0.000 1.228 7 N CA -0.423 52.447 53.050 -0.301 0.000 0.900 7 N CB 0.176 38.411 38.487 -0.421 0.000 1.089 7 N HN 0.325 nan 8.380 nan 0.000 0.449 8 L N 2.082 123.228 121.223 -0.128 0.000 2.265 8 L HA 0.250 4.590 4.340 0.000 0.000 0.288 8 L C -0.430 176.349 176.870 -0.152 0.000 1.058 8 L CA -0.003 54.770 54.840 -0.112 0.000 0.809 8 L CB 0.884 42.893 42.059 -0.082 0.000 1.179 8 L HN 0.532 nan 8.230 nan 0.000 0.429 9 Q N 3.588 123.293 119.800 -0.158 0.000 2.337 9 Q HA 0.595 4.935 4.340 0.000 0.000 0.266 9 Q C -1.823 174.076 176.000 -0.168 0.000 1.023 9 Q CA -0.699 55.013 55.803 -0.152 0.000 0.829 9 Q CB 2.291 30.966 28.738 -0.105 0.000 1.306 9 Q HN 0.597 nan 8.270 nan 0.000 0.449 10 V N 3.051 122.873 119.914 -0.154 0.000 2.435 10 V HA 0.830 4.950 4.120 0.000 0.000 0.290 10 V C -0.967 175.076 176.094 -0.084 0.000 1.030 10 V CA -0.317 61.905 62.300 -0.130 0.000 0.881 10 V CB 1.299 33.050 31.823 -0.121 0.000 0.983 10 V HN 0.894 nan 8.190 nan 0.000 0.445 11 A N 7.481 130.266 122.820 -0.060 0.000 2.260 11 A HA 0.745 5.065 4.320 0.000 0.000 0.314 11 A C -0.601 176.990 177.584 0.012 0.000 1.257 11 A CA -0.562 51.463 52.037 -0.021 0.000 0.871 11 A CB 0.401 19.391 19.000 -0.016 0.000 1.166 11 A HN 0.897 nan 8.150 nan 0.000 0.522 12 L N 2.946 124.201 121.223 0.053 0.000 2.288 12 L HA 0.323 4.663 4.340 0.000 0.000 0.283 12 L C -0.472 176.478 176.870 0.133 0.000 1.072 12 L CA -0.359 54.583 54.840 0.170 0.000 0.862 12 L CB 0.712 42.885 42.059 0.189 0.000 1.245 12 L HN 0.557 nan 8.230 nan 0.000 0.432 13 D N 0.396 120.798 120.400 0.003 0.000 2.587 13 D HA 0.114 4.754 4.640 0.000 0.000 0.233 13 D C 0.284 176.539 176.300 -0.074 0.000 1.213 13 D CA -0.180 53.799 54.000 -0.035 0.000 0.827 13 D CB 0.046 40.809 40.800 -0.063 0.000 1.006 13 D HN 0.451 nan 8.370 nan 0.000 0.490 14 H N -0.428 118.645 119.070 0.005 0.000 2.690 14 H HA 0.148 4.704 4.556 0.000 0.000 0.365 14 H C 1.302 176.633 175.328 0.004 0.000 1.142 14 H CA 0.208 56.259 56.048 0.006 0.000 1.417 14 H CB 0.857 30.622 29.762 0.006 0.000 1.446 14 H HN -0.226 nan 8.280 nan 0.000 0.599 15 S N 1.077 116.843 115.700 0.110 0.000 2.593 15 S HA 0.002 4.472 4.470 0.000 0.000 0.217 15 S C 0.051 174.687 174.600 0.060 0.000 0.966 15 S CA 0.059 58.297 58.200 0.062 0.000 0.914 15 S CB -0.679 62.542 63.200 0.036 0.000 0.776 15 S HN 0.764 nan 8.310 nan 0.000 0.523 16 N N -0.752 117.997 118.700 0.082 0.000 2.647 16 N HA 0.369 5.109 4.740 0.000 0.000 0.266 16 N C 0.073 175.599 175.510 0.026 0.000 1.373 16 N CA -0.891 52.186 53.050 0.045 0.000 0.807 16 N CB 0.205 38.712 38.487 0.033 0.000 1.513 16 N HN -0.141 nan 8.380 nan 0.000 0.505 17 L N 0.605 121.831 121.223 0.005 0.000 2.017 17 L HA -0.056 4.284 4.340 0.000 0.000 0.208 17 L C 2.224 179.066 176.870 -0.045 0.000 1.073 17 L CA 1.936 56.767 54.840 -0.015 0.000 0.745 17 L CB -0.685 41.368 42.059 -0.009 0.000 0.894 17 L HN 0.855 nan 8.230 nan 0.000 0.432 18 K N -1.411 118.965 120.400 -0.040 0.000 2.097 18 K HA -0.081 4.239 4.320 0.000 0.000 0.206 18 K C 1.972 178.501 176.600 -0.118 0.000 1.049 18 K CA 1.473 57.726 56.287 -0.056 0.000 0.933 18 K CB -1.128 31.354 32.500 -0.031 0.000 0.717 18 K HN 0.351 nan 8.250 nan 0.000 0.442 19 G N 1.364 110.075 108.800 -0.149 0.000 2.421 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 19 G C 1.771 176.149 174.900 -0.870 0.000 1.171 19 G CA 1.152 46.037 45.100 -0.359 0.000 0.775 19 G HN 0.478 nan 8.290 nan 0.000 0.543 20 A N 0.638 123.106 122.820 -0.587 0.000 1.877 20 A HA 0.043 4.363 4.320 0.000 0.000 0.216 20 A C 2.414 179.864 177.584 -0.224 0.000 1.186 20 A CA 1.421 53.215 52.037 -0.405 0.000 0.620 20 A CB -0.376 18.576 19.000 -0.080 0.000 0.822 20 A HN 0.368 nan 8.150 nan 0.000 0.443 21 I N -0.470 120.015 120.570 -0.141 0.000 2.315 21 I HA -0.190 3.980 4.170 0.000 0.000 0.248 21 I C 2.521 178.611 176.117 -0.046 0.000 1.117 21 I CA 1.647 62.915 61.300 -0.054 0.000 1.404 21 I CB -0.389 37.591 38.000 -0.034 0.000 1.071 21 I HN 0.242 nan 8.210 nan 0.000 0.419 22 T N 0.535 115.033 114.554 -0.094 0.000 2.777 22 T HA -0.107 4.243 4.350 0.000 0.000 0.266 22 T C 2.076 176.753 174.700 -0.039 0.000 1.040 22 T CA 1.394 63.460 62.100 -0.057 0.000 1.141 22 T CB -0.301 68.529 68.868 -0.063 0.000 0.868 22 T HN 0.446 nan 8.240 nan 0.000 0.444 23 A N 1.542 124.307 122.820 -0.092 0.000 1.873 23 A HA 0.224 4.544 4.320 0.000 0.000 0.215 23 A C 2.670 180.254 177.584 -0.000 0.000 1.186 23 A CA 1.731 53.758 52.037 -0.017 0.000 0.616 23 A CB -1.184 17.842 19.000 0.043 0.000 0.823 23 A HN 0.485 nan 8.150 nan 0.000 0.442 24 A N -0.570 122.243 122.820 -0.012 0.000 1.908 24 A HA -0.066 4.254 4.320 0.000 0.000 0.218 24 A C 2.212 179.864 177.584 0.113 0.000 1.181 24 A CA 1.982 54.019 52.037 -0.000 0.000 0.627 24 A CB -0.926 18.096 19.000 0.038 0.000 0.818 24 A HN 0.423 nan 8.150 nan 0.000 0.445 25 V N 0.594 120.609 119.914 0.169 0.000 2.548 25 V HA -0.166 3.954 4.120 0.000 0.000 0.249 25 V C 2.860 179.046 176.094 0.153 0.000 1.055 25 V CA 2.157 64.596 62.300 0.232 0.000 1.065 25 V CB -0.476 31.410 31.823 0.106 0.000 0.681 25 V HN 0.824 nan 8.190 nan 0.000 0.462 26 S N 0.316 116.065 115.700 0.081 0.000 2.496 26 S HA -0.047 4.423 4.470 0.000 0.000 0.224 26 S C 1.615 176.243 174.600 0.047 0.000 0.996 26 S CA 1.132 59.367 58.200 0.057 0.000 0.927 26 S CB 0.352 63.575 63.200 0.039 0.000 0.774 26 S HN 0.610 nan 8.310 nan 0.000 0.524 27 V N -2.187 117.743 119.914 0.027 0.000 3.556 27 V HA 0.552 4.672 4.120 0.000 0.000 0.287 27 V C 2.077 178.132 176.094 -0.066 0.000 1.422 27 V CA 0.445 62.738 62.300 -0.012 0.000 1.038 27 V CB -0.771 31.034 31.823 -0.030 0.000 0.850 27 V HN 0.325 nan 8.190 nan 0.000 0.437 28 G N 2.150 110.900 108.800 -0.084 0.000 2.574 28 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 28 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 28 G C 1.253 176.064 174.900 -0.149 0.000 1.173 28 G CA 1.644 46.533 45.100 -0.352 0.000 0.772 28 G HN 0.574 nan 8.290 nan 0.000 0.585 29 N N 0.732 119.470 118.700 0.064 0.000 2.459 29 N HA -0.022 4.718 4.740 0.000 0.000 0.181 29 N C 1.696 177.209 175.510 0.006 0.000 1.046 29 N CA 0.679 53.765 53.050 0.060 0.000 0.904 29 N CB -0.009 38.535 38.487 0.095 0.000 0.964 29 N HN 0.315 nan 8.380 nan 0.000 0.444 30 E N 0.481 120.674 120.200 -0.012 0.000 2.478 30 E HA 0.028 4.378 4.350 0.000 0.000 0.194 30 E C 0.808 177.382 176.600 -0.042 0.000 1.045 30 E CA 0.032 56.424 56.400 -0.013 0.000 0.868 30 E CB 0.212 29.915 29.700 0.004 0.000 0.885 30 E HN 0.265 nan 8.360 nan 0.000 0.505 31 V N -2.382 117.478 119.914 -0.091 0.000 3.046 31 V HA 0.407 4.527 4.120 0.000 0.000 0.316 31 V C 0.450 176.458 176.094 -0.143 0.000 1.104 31 V CA -0.810 61.416 62.300 -0.124 0.000 1.006 31 V CB 2.301 34.024 31.823 -0.166 0.000 1.058 31 V HN -0.282 nan 8.190 nan 0.000 0.440 32 D N 0.576 120.886 120.400 -0.150 0.000 2.277 32 D HA 0.196 4.836 4.640 0.000 0.000 0.209 32 D C 0.286 176.458 176.300 -0.212 0.000 0.970 32 D CA 1.189 55.093 54.000 -0.160 0.000 0.874 32 D CB 1.223 41.930 40.800 -0.154 0.000 0.982 32 D HN 0.413 nan 8.370 nan 0.000 0.504 33 V N 1.509 121.286 119.914 -0.229 0.000 2.709 33 V HA 0.392 4.512 4.120 0.000 0.000 0.308 33 V C -0.434 175.513 176.094 -0.244 0.000 1.062 33 V CA -0.726 61.413 62.300 -0.268 0.000 0.901 33 V CB 2.764 34.446 31.823 -0.236 0.000 1.003 33 V HN -0.116 nan 8.190 nan 0.000 0.425 34 I N 3.371 123.785 120.570 -0.261 0.000 2.406 34 I HA 0.460 4.630 4.170 0.000 0.000 0.290 34 I C -0.124 175.905 176.117 -0.146 0.000 0.999 34 I CA -0.196 60.969 61.300 -0.226 0.000 1.124 34 I CB 1.757 39.568 38.000 -0.315 0.000 1.289 34 I HN 0.689 nan 8.210 nan 0.000 0.441 35 E N 6.170 126.315 120.200 -0.092 0.000 2.129 35 E HA 0.581 4.931 4.350 0.000 0.000 0.268 35 E C -0.834 175.760 176.600 -0.009 0.000 0.900 35 E CA -0.897 55.481 56.400 -0.037 0.000 0.755 35 E CB 1.493 31.187 29.700 -0.011 0.000 1.117 35 E HN 0.710 nan 8.360 nan 0.000 0.410 36 A N 4.055 126.875 122.820 0.000 0.000 2.410 36 A HA 0.428 4.748 4.320 0.000 0.000 0.292 36 A C 0.579 178.180 177.584 0.027 0.000 1.232 36 A CA 0.232 52.280 52.037 0.019 0.000 0.893 36 A CB 0.225 19.234 19.000 0.014 0.000 1.131 36 A HN 0.671 nan 8.150 nan 0.000 0.530 37 G N 1.775 110.597 108.800 0.037 0.000 2.606 37 G HA2 0.368 4.328 3.960 0.000 0.000 0.252 37 G HA3 0.368 4.328 3.960 0.000 0.000 0.252 37 G C 0.888 175.804 174.900 0.026 0.000 1.206 37 G CA 0.353 45.474 45.100 0.035 0.000 0.861 37 G HN 0.610 nan 8.290 nan 0.000 0.561 38 T N 0.787 115.352 114.554 0.018 0.000 2.674 38 T HA -0.167 4.183 4.350 0.000 0.000 0.265 38 T C 2.640 177.339 174.700 -0.002 0.000 1.039 38 T CA 1.266 63.366 62.100 0.001 0.000 1.150 38 T CB -0.338 68.519 68.868 -0.018 0.000 0.864 38 T HN 0.173 nan 8.240 nan 0.000 0.427 39 V N 0.910 120.822 119.914 -0.002 0.000 2.317 39 V HA -0.275 3.845 4.120 0.000 0.000 0.251 39 V C 2.837 178.939 176.094 0.014 0.000 1.065 39 V CA 1.743 64.043 62.300 -0.001 0.000 1.049 39 V CB -0.851 30.970 31.823 -0.003 0.000 0.651 39 V HN 0.689 nan 8.190 nan 0.000 0.450 40 C N -0.613 118.704 119.300 0.028 0.000 2.476 40 C HA -0.054 4.406 4.460 0.000 0.000 0.278 40 C C 2.605 177.610 174.990 0.026 0.000 1.274 40 C CA 0.945 59.989 59.018 0.043 0.000 1.713 40 C CB -1.058 26.724 27.740 0.071 0.000 2.039 40 C HN 0.574 nan 8.230 nan 0.000 0.484 41 L N 0.475 121.709 121.223 0.019 0.000 2.079 41 L HA -0.158 4.183 4.340 0.000 0.000 0.210 41 L C 2.466 179.338 176.870 0.004 0.000 1.081 41 L CA 1.407 56.253 54.840 0.011 0.000 0.752 41 L CB -0.606 41.458 42.059 0.007 0.000 0.896 41 L HN 0.380 nan 8.230 nan 0.000 0.433 42 L N -0.940 120.283 121.223 0.000 0.000 2.275 42 L HA -0.178 4.162 4.340 0.000 0.000 0.215 42 L C 2.698 179.568 176.870 0.000 0.000 1.119 42 L CA 0.728 55.566 54.840 -0.004 0.000 0.790 42 L CB -0.363 41.689 42.059 -0.011 0.000 0.919 42 L HN 0.375 nan 8.230 nan 0.000 0.443 43 Q N -0.612 119.191 119.800 0.007 0.000 2.107 43 Q HA -0.042 4.298 4.340 0.000 0.000 0.195 43 Q C 2.190 178.195 176.000 0.009 0.000 0.964 43 Q CA 1.750 57.558 55.803 0.009 0.000 0.833 43 Q CB 0.088 28.836 28.738 0.017 0.000 0.910 43 Q HN 0.522 nan 8.270 nan 0.000 0.465 44 V N -3.534 116.386 119.914 0.011 0.000 3.661 44 V HA 0.481 4.601 4.120 0.000 0.000 0.271 44 V C 0.836 176.933 176.094 0.005 0.000 1.315 44 V CA 0.740 63.045 62.300 0.008 0.000 1.072 44 V CB 0.030 31.859 31.823 0.010 0.000 0.830 44 V HN 0.351 nan 8.190 nan 0.000 0.443 45 G N 1.478 110.281 108.800 0.005 0.000 2.725 45 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 45 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 45 G C 0.593 175.496 174.900 0.004 0.000 1.357 45 G CA 0.544 45.645 45.100 0.003 0.000 0.866 45 G HN 1.583 nan 8.290 nan 0.000 0.548 46 S N -0.881 114.820 115.700 0.003 0.000 2.562 46 S HA 0.124 4.594 4.470 0.000 0.000 0.221 46 S C 1.640 176.242 174.600 0.003 0.000 0.975 46 S CA 1.386 59.589 58.200 0.004 0.000 0.918 46 S CB 0.348 63.550 63.200 0.003 0.000 0.772 46 S HN 0.831 nan 8.310 nan 0.000 0.531 47 E N 0.700 120.901 120.200 0.002 0.000 2.204 47 E HA -0.126 4.224 4.350 0.000 0.000 0.195 47 E C 1.845 178.446 176.600 0.003 0.000 0.990 47 E CA 0.909 57.310 56.400 0.001 0.000 0.821 47 E CB -0.232 29.468 29.700 -0.001 0.000 0.750 47 E HN 0.522 nan 8.360 nan 0.000 0.477 48 L N 0.298 121.524 121.223 0.005 0.000 2.081 48 L HA -0.188 4.152 4.340 0.000 0.000 0.212 48 L C 2.090 178.967 176.870 0.011 0.000 1.080 48 L CA 1.466 56.310 54.840 0.008 0.000 0.754 48 L CB -0.493 41.571 42.059 0.010 0.000 0.893 48 L HN 0.029 nan 8.230 nan 0.000 0.433 49 V N -0.354 119.565 119.914 0.009 0.000 2.343 49 V HA -0.289 3.831 4.120 0.000 0.000 0.247 49 V C 2.598 178.697 176.094 0.010 0.000 1.051 49 V CA 2.009 64.314 62.300 0.008 0.000 1.036 49 V CB -0.614 31.212 31.823 0.005 0.000 0.654 49 V HN 0.588 nan 8.190 nan 0.000 0.451 50 E N -0.160 120.044 120.200 0.006 0.000 2.150 50 E HA -0.163 4.187 4.350 0.000 0.000 0.193 50 E C 2.157 178.759 176.600 0.004 0.000 0.985 50 E CA 1.238 57.640 56.400 0.003 0.000 0.814 50 E CB 0.070 29.770 29.700 -0.001 0.000 0.752 50 E HN 0.448 nan 8.360 nan 0.000 0.466 51 V N 1.243 121.161 119.914 0.007 0.000 2.261 51 V HA -0.284 3.836 4.120 0.000 0.000 0.246 51 V C 2.410 178.521 176.094 0.030 0.000 1.047 51 V CA 1.597 63.900 62.300 0.006 0.000 1.015 51 V CB -0.532 31.294 31.823 0.004 0.000 0.642 51 V HN 0.343 nan 8.190 nan 0.000 0.446 52 L N -0.118 121.143 121.223 0.063 0.000 2.081 52 L HA -0.224 4.116 4.340 0.000 0.000 0.212 52 L C 2.731 179.692 176.870 0.152 0.000 1.080 52 L CA 1.763 56.692 54.840 0.148 0.000 0.754 52 L CB -0.703 41.413 42.059 0.095 0.000 0.893 52 L HN 0.289 nan 8.230 nan 0.000 0.433 53 R N 0.103 120.641 120.500 0.063 0.000 2.075 53 R HA -0.124 4.216 4.340 0.000 0.000 0.232 53 R C 2.474 178.784 176.300 0.017 0.000 1.126 53 R CA 1.907 58.031 56.100 0.040 0.000 0.963 53 R CB -0.834 29.472 30.300 0.010 0.000 0.858 53 R HN 0.188 nan 8.270 nan 0.000 0.435 54 S N -0.581 115.113 115.700 -0.010 0.000 2.402 54 S HA 0.023 4.493 4.470 0.000 0.000 0.229 54 S C 1.735 176.262 174.600 -0.122 0.000 1.021 54 S CA 0.997 59.166 58.200 -0.051 0.000 0.974 54 S CB -0.123 63.048 63.200 -0.048 0.000 0.800 54 S HN 0.403 nan 8.310 nan 0.000 0.484 55 L N -0.635 120.486 121.223 -0.170 0.000 2.270 55 L HA 0.230 4.570 4.340 0.000 0.000 0.210 55 L C -0.253 176.114 176.870 -0.838 0.000 1.104 55 L CA 0.569 55.113 54.840 -0.493 0.000 0.804 55 L CB 0.080 41.818 42.059 -0.536 0.000 0.937 55 L HN 0.265 nan 8.230 nan 0.000 0.450 56 F N -1.204 118.720 119.950 -0.043 0.000 2.710 56 F HA 0.312 4.839 4.527 0.000 0.000 0.345 56 F C -1.914 173.854 175.800 -0.054 0.000 1.362 56 F CA -1.727 56.243 58.000 -0.050 0.000 1.175 56 F CB 0.401 39.365 39.000 -0.059 0.000 1.561 56 F HN -0.194 nan 8.300 nan 0.000 0.593 57 P HA -0.049 nan 4.420 nan 0.000 0.226 57 P C 0.688 177.999 177.300 0.019 0.000 1.153 57 P CA 1.273 64.382 63.100 0.016 0.000 0.777 57 P CB 0.471 32.162 31.700 -0.014 0.000 0.794 58 D N -1.513 118.910 120.400 0.039 0.000 2.431 58 D HA 0.042 4.682 4.640 0.000 0.000 0.227 58 D C 0.699 176.994 176.300 -0.009 0.000 1.030 58 D CA 0.480 54.489 54.000 0.015 0.000 0.897 58 D CB -0.097 40.714 40.800 0.019 0.000 1.058 58 D HN -0.001 nan 8.370 nan 0.000 0.500 59 K N 0.857 121.266 120.400 0.015 0.000 2.440 59 K HA 0.147 4.467 4.320 0.000 0.000 0.270 59 K C 0.252 176.759 176.600 -0.155 0.000 0.980 59 K CA 0.070 56.309 56.287 -0.080 0.000 0.953 59 K CB 0.431 32.861 32.500 -0.118 0.000 0.925 59 K HN -0.030 nan 8.250 nan 0.000 0.497 60 I N 3.869 124.279 120.570 -0.267 0.000 2.496 60 I HA 0.103 4.273 4.170 0.000 0.000 0.285 60 I C 0.075 175.940 176.117 -0.420 0.000 1.080 60 I CA 0.093 61.124 61.300 -0.448 0.000 1.404 60 I CB 0.353 37.916 38.000 -0.728 0.000 1.403 60 I HN 0.330 nan 8.210 nan 0.000 0.539 61 I N 6.933 127.278 120.570 -0.374 0.000 2.389 61 I HA 0.297 4.467 4.170 0.000 0.000 0.288 61 I C -0.558 175.437 176.117 -0.203 0.000 0.999 61 I CA -0.700 60.458 61.300 -0.236 0.000 1.129 61 I CB 1.886 39.812 38.000 -0.123 0.000 1.288 61 I HN 0.171 nan 8.210 nan 0.000 0.444 62 V N 5.752 125.595 119.914 -0.118 0.000 2.394 62 V HA 0.523 4.643 4.120 0.000 0.000 0.282 62 V C 0.405 176.512 176.094 0.023 0.000 1.031 62 V CA -0.574 61.731 62.300 0.009 0.000 0.881 62 V CB 1.521 33.388 31.823 0.073 0.000 0.982 62 V HN 0.808 nan 8.190 nan 0.000 0.451 63 A N 3.100 125.949 122.820 0.048 0.000 2.341 63 A HA 0.430 4.750 4.320 0.000 0.000 0.326 63 A C 0.084 177.694 177.584 0.044 0.000 1.402 63 A CA -0.373 51.685 52.037 0.035 0.000 0.957 63 A CB -0.014 19.003 19.000 0.029 0.000 1.151 63 A HN 0.812 nan 8.150 nan 0.000 0.533 64 D N 3.250 123.673 120.400 0.038 0.000 2.608 64 D HA 0.094 4.734 4.640 0.000 0.000 0.224 64 D C 1.527 177.837 176.300 0.017 0.000 1.123 64 D CA 0.763 54.786 54.000 0.038 0.000 1.030 64 D CB 0.179 41.006 40.800 0.045 0.000 1.093 64 D HN 0.509 nan 8.370 nan 0.000 0.497 65 T N -0.984 113.575 114.554 0.008 0.000 3.067 65 T HA -0.010 4.340 4.350 0.000 0.000 0.257 65 T C 1.065 175.748 174.700 -0.028 0.000 1.105 65 T CA -0.187 61.907 62.100 -0.009 0.000 1.104 65 T CB -0.275 68.588 68.868 -0.007 0.000 0.925 65 T HN 0.369 nan 8.240 nan 0.000 0.498 66 K N 0.205 120.587 120.400 -0.031 0.000 3.077 66 K HA -0.169 4.151 4.320 0.000 0.000 0.264 66 K C 0.139 176.700 176.600 -0.065 0.000 1.008 66 K CA 0.125 56.377 56.287 -0.059 0.000 0.740 66 K CB -2.570 29.875 32.500 -0.091 0.000 1.273 66 K HN 0.653 nan 8.250 nan 0.000 0.477 67 C N 0.207 119.476 119.300 -0.052 0.000 2.523 67 C HA 0.161 4.621 4.460 0.000 0.000 0.406 67 C C 1.784 176.742 174.990 -0.053 0.000 1.449 67 C CA 0.661 59.651 59.018 -0.046 0.000 1.588 67 C CB -0.340 27.377 27.740 -0.037 0.000 2.514 67 C HN 0.599 nan 8.230 nan 0.000 0.606 68 A N 3.592 126.386 122.820 -0.043 0.000 2.288 68 A HA 0.357 4.677 4.320 0.000 0.000 0.216 68 A C 0.360 177.932 177.584 -0.021 0.000 1.199 68 A CA 0.449 52.465 52.037 -0.036 0.000 0.891 68 A CB 0.052 19.030 19.000 -0.037 0.000 0.923 68 A HN 0.889 nan 8.150 nan 0.000 0.500 69 D N -3.627 116.761 120.400 -0.019 0.000 2.755 69 D HA 0.427 5.067 4.640 0.000 0.000 0.277 69 D C -0.215 176.080 176.300 -0.009 0.000 1.261 69 D CA 0.492 54.486 54.000 -0.010 0.000 0.759 69 D CB 1.131 41.926 40.800 -0.008 0.000 1.279 69 D HN 0.827 nan 8.370 nan 0.000 0.420 70 A N 0.334 123.152 122.820 -0.004 0.000 2.704 70 A HA -0.131 4.189 4.320 0.000 0.000 0.299 70 A C 1.540 179.122 177.584 -0.004 0.000 1.507 70 A CA 2.103 54.139 52.037 -0.003 0.000 0.776 70 A CB -2.088 16.909 19.000 -0.004 0.000 1.027 70 A HN 0.786 nan 8.150 nan 0.000 0.475 71 G N -0.090 108.708 108.800 -0.004 0.000 2.440 71 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 71 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 71 G C 1.694 176.593 174.900 -0.001 0.000 1.154 71 G CA 1.378 46.474 45.100 -0.006 0.000 0.767 71 G HN 1.650 nan 8.290 nan 0.000 0.552 72 G N -0.103 108.698 108.800 0.002 0.000 2.442 72 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 72 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 72 G C 1.825 176.727 174.900 0.004 0.000 1.141 72 G CA 1.754 46.856 45.100 0.004 0.000 0.763 72 G HN 0.405 nan 8.290 nan 0.000 0.554 73 T N 0.391 114.946 114.554 0.002 0.000 2.809 73 T HA -0.031 4.319 4.350 0.000 0.000 0.260 73 T C 2.592 177.293 174.700 0.001 0.000 1.039 73 T CA 1.038 63.138 62.100 0.001 0.000 1.141 73 T CB -0.161 68.707 68.868 0.000 0.000 0.869 73 T HN 0.052 nan 8.240 nan 0.000 0.437 74 V N 1.857 121.771 119.914 -0.001 0.000 2.307 74 V HA -0.141 3.979 4.120 0.000 0.000 0.245 74 V C 2.914 179.010 176.094 0.004 0.000 1.045 74 V CA 1.710 64.009 62.300 -0.001 0.000 1.024 74 V CB -1.248 30.572 31.823 -0.006 0.000 0.651 74 V HN 0.506 nan 8.190 nan 0.000 0.449 75 A N -0.137 122.686 122.820 0.005 0.000 1.892 75 A HA -0.334 3.986 4.320 0.000 0.000 0.218 75 A C 2.360 179.952 177.584 0.013 0.000 1.188 75 A CA 2.543 54.586 52.037 0.011 0.000 0.631 75 A CB -0.586 18.420 19.000 0.010 0.000 0.822 75 A HN 0.534 nan 8.150 nan 0.000 0.447 76 K N -0.715 119.691 120.400 0.010 0.000 2.057 76 K HA -0.196 4.124 4.320 0.000 0.000 0.207 76 K C 1.664 178.269 176.600 0.008 0.000 1.049 76 K CA 1.589 57.882 56.287 0.009 0.000 0.931 76 K CB -0.246 32.258 32.500 0.007 0.000 0.714 76 K HN 0.425 nan 8.250 nan 0.000 0.440 77 N N 1.224 119.928 118.700 0.006 0.000 2.223 77 N HA -0.127 4.613 4.740 0.000 0.000 0.185 77 N C 1.268 176.781 175.510 0.006 0.000 1.016 77 N CA 1.006 54.059 53.050 0.005 0.000 0.863 77 N CB -0.261 38.228 38.487 0.003 0.000 0.983 77 N HN 0.331 nan 8.380 nan 0.000 0.429 78 N N 0.288 118.994 118.700 0.009 0.000 2.402 78 N HA 0.086 4.826 4.740 0.000 0.000 0.174 78 N C 1.569 177.087 175.510 0.013 0.000 1.027 78 N CA 0.533 53.590 53.050 0.012 0.000 0.891 78 N CB 0.083 38.579 38.487 0.016 0.000 1.016 78 N HN 0.147 nan 8.380 nan 0.000 0.439 79 A N 1.488 124.318 122.820 0.016 0.000 1.902 79 A HA -0.108 4.212 4.320 0.000 0.000 0.217 79 A C 2.398 179.989 177.584 0.011 0.000 1.181 79 A CA 1.703 53.750 52.037 0.017 0.000 0.623 79 A CB -0.882 18.131 19.000 0.022 0.000 0.818 79 A HN 0.196 nan 8.150 nan 0.000 0.443 80 V N -2.874 117.045 119.914 0.008 0.000 2.759 80 V HA -0.109 4.011 4.120 0.000 0.000 0.256 80 V C 1.907 178.002 176.094 0.003 0.000 1.080 80 V CA 1.787 64.090 62.300 0.005 0.000 1.101 80 V CB -0.896 30.929 31.823 0.004 0.000 0.698 80 V HN 0.423 nan 8.190 nan 0.000 0.477 81 R N 1.106 121.608 120.500 0.003 0.000 2.299 81 R HA 0.249 4.589 4.340 0.000 0.000 0.197 81 R C 1.835 178.135 176.300 0.000 0.000 0.971 81 R CA 0.831 56.932 56.100 0.002 0.000 1.030 81 R CB -0.157 30.145 30.300 0.003 0.000 0.932 81 R HN 0.890 nan 8.270 nan 0.000 0.477 82 G N -0.283 108.517 108.800 -0.000 0.000 2.184 82 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 82 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 82 G C 0.269 175.161 174.900 -0.014 0.000 0.995 82 G CA -0.020 45.077 45.100 -0.005 0.000 0.651 82 G HN 0.536 nan 8.290 nan 0.000 0.511 83 A N 0.177 122.993 122.820 -0.007 0.000 2.498 83 A HA 0.524 4.844 4.320 0.000 0.000 0.239 83 A C 1.150 178.727 177.584 -0.011 0.000 1.068 83 A CA 1.097 53.127 52.037 -0.012 0.000 0.766 83 A CB 0.332 19.341 19.000 0.015 0.000 1.003 83 A HN 0.195 nan 8.150 nan 0.000 0.497 84 D N 0.509 120.870 120.400 -0.065 0.000 2.290 84 D HA 0.043 4.683 4.640 0.000 0.000 0.224 84 D C -0.230 176.183 176.300 0.188 0.000 0.967 84 D CA 1.034 54.995 54.000 -0.065 0.000 0.893 84 D CB 0.062 40.648 40.800 -0.356 0.000 1.037 84 D HN 0.655 nan 8.370 nan 0.000 0.477 85 W N 1.029 122.331 121.300 0.003 0.000 2.632 85 W HA 0.550 5.210 4.660 0.000 0.000 0.328 85 W C -0.054 176.459 176.519 -0.009 0.000 1.044 85 W CA -1.113 56.231 57.345 -0.001 0.000 1.225 85 W CB 0.573 30.039 29.460 0.009 0.000 1.396 85 W HN -0.268 nan 8.180 nan 0.000 0.499 86 M N 3.114 122.837 119.600 0.206 0.000 2.393 86 M HA 0.374 4.854 4.480 0.000 0.000 0.316 86 M C 0.121 176.452 176.300 0.051 0.000 1.087 86 M CA -0.316 55.045 55.300 0.102 0.000 0.937 86 M CB 1.877 34.512 32.600 0.058 0.000 1.668 86 M HN 0.494 nan 8.290 nan 0.000 0.438 87 T N 1.108 115.682 114.554 0.032 0.000 2.897 87 T HA 0.468 4.818 4.350 0.000 0.000 0.294 87 T C -0.398 174.271 174.700 -0.051 0.000 1.004 87 T CA -0.638 61.452 62.100 -0.018 0.000 1.106 87 T CB 0.414 69.284 68.868 0.003 0.000 0.949 87 T HN 0.725 nan 8.240 nan 0.000 0.520 88 C N 3.756 122.992 119.300 -0.106 0.000 2.382 88 C HA 0.612 5.072 4.460 0.000 0.000 0.327 88 C C 0.591 175.481 174.990 -0.167 0.000 1.250 88 C CA -1.040 57.901 59.018 -0.128 0.000 1.707 88 C CB 0.209 27.854 27.740 -0.157 0.000 2.272 88 C HN 1.043 nan 8.230 nan 0.000 0.506 89 I N 3.406 123.899 120.570 -0.128 0.000 2.696 89 I HA 0.125 4.295 4.170 0.000 0.000 0.284 89 I C 1.640 177.660 176.117 -0.162 0.000 1.129 89 I CA 0.060 61.289 61.300 -0.118 0.000 1.410 89 I CB 0.922 38.867 38.000 -0.093 0.000 1.399 89 I HN 0.966 nan 8.210 nan 0.000 0.579 90 C N 2.500 121.698 119.300 -0.171 0.000 2.422 90 C HA -0.052 4.408 4.460 0.000 0.000 0.286 90 C C 2.171 177.197 174.990 0.060 0.000 1.412 90 C CA 0.594 59.496 59.018 -0.193 0.000 1.786 90 C CB -2.377 25.301 27.740 -0.104 0.000 1.835 90 C HN 0.868 nan 8.230 nan 0.000 0.533 91 S N 1.364 117.094 115.700 0.050 0.000 2.603 91 S HA 0.422 4.892 4.470 0.000 0.000 0.220 91 S C 0.945 175.577 174.600 0.054 0.000 0.967 91 S CA 0.400 58.648 58.200 0.081 0.000 0.920 91 S CB -0.533 62.704 63.200 0.062 0.000 0.773 91 S HN 0.955 nan 8.310 nan 0.000 0.529 92 A N 3.167 125.994 122.820 0.012 0.000 2.511 92 A HA 0.455 4.775 4.320 0.000 0.000 0.242 92 A C 0.977 178.598 177.584 0.062 0.000 1.069 92 A CA -0.154 51.889 52.037 0.010 0.000 0.763 92 A CB -0.288 18.690 19.000 -0.036 0.000 1.001 92 A HN 0.538 nan 8.150 nan 0.000 0.498 93 T N 0.851 115.442 114.554 0.061 0.000 2.855 93 T HA 0.194 4.544 4.350 0.000 0.000 0.314 93 T C 1.431 176.189 174.700 0.097 0.000 1.077 93 T CA -0.336 61.815 62.100 0.085 0.000 1.095 93 T CB 0.170 69.073 68.868 0.058 0.000 0.987 93 T HN 0.374 nan 8.240 nan 0.000 0.546 94 I N 1.946 122.592 120.570 0.126 0.000 2.118 94 I HA -0.084 4.086 4.170 0.000 0.000 0.241 94 I C -0.440 175.723 176.117 0.077 0.000 1.070 94 I CA 1.229 62.606 61.300 0.128 0.000 1.327 94 I CB -2.814 35.260 38.000 0.123 0.000 1.034 94 I HN 0.545 nan 8.210 nan 0.000 0.405 95 P HA -0.131 nan 4.420 nan 0.000 0.216 95 P C 1.848 179.165 177.300 0.029 0.000 1.153 95 P CA 1.816 64.939 63.100 0.038 0.000 0.858 95 P CB -0.193 31.526 31.700 0.031 0.000 0.789 96 T N -0.845 113.725 114.554 0.027 0.000 2.720 96 T HA -0.150 4.200 4.350 0.000 0.000 0.268 96 T C 1.767 176.471 174.700 0.007 0.000 1.037 96 T CA 1.440 63.548 62.100 0.013 0.000 1.144 96 T CB -0.724 68.148 68.868 0.007 0.000 0.864 96 T HN 0.111 nan 8.240 nan 0.000 0.444 97 M N 0.397 120.004 119.600 0.013 0.000 2.213 97 M HA -0.061 4.419 4.480 0.000 0.000 0.263 97 M C 2.256 178.561 176.300 0.009 0.000 1.062 97 M CA 1.545 56.843 55.300 -0.003 0.000 1.105 97 M CB -0.372 32.230 32.600 0.003 0.000 1.385 97 M HN 0.159 nan 8.290 nan 0.000 0.417 98 K N 0.262 120.677 120.400 0.024 0.000 2.116 98 K HA 0.043 4.363 4.320 0.000 0.000 0.203 98 K C 2.145 178.753 176.600 0.013 0.000 1.052 98 K CA 1.061 57.361 56.287 0.022 0.000 0.952 98 K CB -0.120 32.397 32.500 0.028 0.000 0.729 98 K HN 0.236 nan 8.250 nan 0.000 0.446 99 A N 1.598 124.425 122.820 0.012 0.000 1.877 99 A HA -0.124 4.196 4.320 0.000 0.000 0.216 99 A C 2.377 179.965 177.584 0.006 0.000 1.186 99 A CA 1.868 53.910 52.037 0.009 0.000 0.620 99 A CB -0.776 18.229 19.000 0.008 0.000 0.822 99 A HN 0.310 nan 8.150 nan 0.000 0.443 100 A N -0.292 122.529 122.820 0.002 0.000 1.883 100 A HA -0.206 4.114 4.320 0.000 0.000 0.217 100 A C 2.278 179.864 177.584 0.003 0.000 1.186 100 A CA 1.913 53.949 52.037 -0.000 0.000 0.624 100 A CB -0.541 18.452 19.000 -0.011 0.000 0.822 100 A HN 0.563 nan 8.150 nan 0.000 0.444 101 R N -0.335 120.165 120.500 0.001 0.000 2.073 101 R HA -0.197 4.143 4.340 0.000 0.000 0.234 101 R C 2.248 178.553 176.300 0.008 0.000 1.134 101 R CA 2.013 58.114 56.100 0.002 0.000 0.952 101 R CB -0.255 30.044 30.300 -0.003 0.000 0.850 101 R HN 0.440 nan 8.270 nan 0.000 0.433 102 K N 0.277 120.682 120.400 0.008 0.000 2.020 102 K HA -0.165 4.155 4.320 0.000 0.000 0.212 102 K C 1.858 178.465 176.600 0.012 0.000 1.050 102 K CA 2.025 58.318 56.287 0.009 0.000 0.929 102 K CB -0.416 32.089 32.500 0.009 0.000 0.714 102 K HN 0.292 nan 8.250 nan 0.000 0.443 103 A N 0.572 123.399 122.820 0.011 0.000 1.902 103 A HA -0.136 4.184 4.320 0.000 0.000 0.217 103 A C 2.318 179.912 177.584 0.018 0.000 1.181 103 A CA 1.726 53.771 52.037 0.013 0.000 0.623 103 A CB -0.675 18.332 19.000 0.011 0.000 0.818 103 A HN 0.489 nan 8.150 nan 0.000 0.443 104 I N -0.574 120.009 120.570 0.023 0.000 2.493 104 I HA -0.202 3.968 4.170 0.000 0.000 0.254 104 I C 2.244 178.383 176.117 0.037 0.000 1.160 104 I CA 1.317 62.638 61.300 0.034 0.000 1.445 104 I CB -0.114 37.916 38.000 0.049 0.000 1.086 104 I HN 0.445 nan 8.210 nan 0.000 0.433 105 E N 0.255 120.473 120.200 0.029 0.000 2.107 105 E HA -0.205 4.145 4.350 0.000 0.000 0.191 105 E C 1.549 178.162 176.600 0.022 0.000 0.982 105 E CA 1.171 57.587 56.400 0.027 0.000 0.809 105 E CB 0.001 29.712 29.700 0.019 0.000 0.756 105 E HN 0.479 nan 8.360 nan 0.000 0.459 106 D N 0.594 121.004 120.400 0.017 0.000 2.097 106 D HA -0.140 4.500 4.640 0.000 0.000 0.195 106 D C 1.786 178.094 176.300 0.015 0.000 0.989 106 D CA 0.919 54.927 54.000 0.014 0.000 0.827 106 D CB 0.030 40.837 40.800 0.012 0.000 0.966 106 D HN 0.098 nan 8.370 nan 0.000 0.456 107 I N -0.120 120.461 120.570 0.017 0.000 2.480 107 I HA -0.050 4.120 4.170 0.000 0.000 0.251 107 I C 0.811 176.939 176.117 0.018 0.000 1.124 107 I CA 0.725 62.034 61.300 0.015 0.000 1.444 107 I CB -0.789 37.220 38.000 0.015 0.000 1.098 107 I HN -0.046 nan 8.210 nan 0.000 0.428 108 N N 2.193 120.908 118.700 0.025 0.000 2.841 108 N HA 0.201 4.941 4.740 0.000 0.000 0.257 108 N C -2.009 173.523 175.510 0.037 0.000 1.396 108 N CA -1.923 51.145 53.050 0.030 0.000 0.823 108 N CB 1.228 39.738 38.487 0.038 0.000 1.162 108 N HN -0.039 nan 8.380 nan 0.000 0.503 109 P HA 0.014 nan 4.420 nan 0.000 0.231 109 P C 0.773 178.094 177.300 0.035 0.000 1.168 109 P CA 0.443 63.561 63.100 0.029 0.000 0.779 109 P CB 0.794 32.507 31.700 0.020 0.000 0.844 110 D N 0.716 121.137 120.400 0.035 0.000 2.097 110 D HA -0.111 4.529 4.640 0.000 0.000 0.195 110 D C 1.395 177.733 176.300 0.063 0.000 0.989 110 D CA 1.297 55.320 54.000 0.039 0.000 0.827 110 D CB 0.294 41.110 40.800 0.028 0.000 0.966 110 D HN 0.184 nan 8.370 nan 0.000 0.456 111 K N -1.346 119.102 120.400 0.080 0.000 2.588 111 K HA 0.195 4.515 4.320 0.000 0.000 0.216 111 K C 0.600 177.328 176.600 0.214 0.000 1.382 111 K CA -0.016 56.355 56.287 0.139 0.000 1.008 111 K CB 1.585 34.135 32.500 0.083 0.000 1.138 111 K HN -0.068 nan 8.250 nan 0.000 0.619 112 G N 2.205 111.091 108.800 0.144 0.000 2.192 112 G HA2 0.012 3.972 3.960 0.000 0.000 0.258 112 G HA3 0.012 3.972 3.960 0.000 0.000 0.258 112 G C -0.466 174.526 174.900 0.154 0.000 1.185 112 G CA 0.616 45.807 45.100 0.152 0.000 0.976 112 G HN 0.151 nan 8.290 nan 0.000 0.446 113 E N 0.811 121.135 120.200 0.207 0.000 2.433 113 E HA 0.390 4.740 4.350 0.000 0.000 0.278 113 E C -0.824 175.777 176.600 0.003 0.000 0.976 113 E CA -0.990 55.430 56.400 0.033 0.000 0.793 113 E CB 1.878 31.477 29.700 -0.168 0.000 1.311 113 E HN 0.205 nan 8.360 nan 0.000 0.460 114 I N 1.606 122.129 120.570 -0.080 0.000 2.562 114 I HA 0.302 4.472 4.170 0.000 0.000 0.301 114 I C -0.306 175.712 176.117 -0.164 0.000 1.003 114 I CA -0.527 60.722 61.300 -0.084 0.000 1.127 114 I CB 1.503 39.458 38.000 -0.074 0.000 1.304 114 I HN 0.492 nan 8.210 nan 0.000 0.446 115 Q N 3.473 123.180 119.800 -0.155 0.000 2.365 115 Q HA 0.573 4.914 4.340 0.000 0.000 0.269 115 Q C -1.109 174.757 176.000 -0.223 0.000 1.061 115 Q CA -0.829 54.855 55.803 -0.198 0.000 0.816 115 Q CB 3.199 31.841 28.738 -0.159 0.000 1.325 115 Q HN 0.349 nan 8.270 nan 0.000 0.446 116 V N 2.395 122.119 119.914 -0.317 0.000 2.406 116 V HA 0.133 4.253 4.120 0.000 0.000 0.272 116 V C 0.086 175.944 176.094 -0.393 0.000 1.043 116 V CA -0.549 61.445 62.300 -0.509 0.000 0.915 116 V CB 1.173 32.397 31.823 -0.998 0.000 0.988 116 V HN 0.649 nan 8.190 nan 0.000 0.466 117 E N 4.847 124.886 120.200 -0.268 0.000 2.180 117 E HA 0.299 4.649 4.350 0.000 0.000 0.283 117 E C -0.708 175.806 176.600 -0.143 0.000 1.061 117 E CA -0.192 56.156 56.400 -0.087 0.000 0.861 117 E CB 1.385 31.133 29.700 0.080 0.000 1.056 117 E HN 0.510 nan 8.360 nan 0.000 0.407 118 L N 5.034 126.120 121.223 -0.229 0.000 2.268 118 L HA 0.292 4.632 4.340 0.000 0.000 0.289 118 L C -0.561 176.117 176.870 -0.320 0.000 1.064 118 L CA -0.341 54.287 54.840 -0.352 0.000 0.824 118 L CB -0.046 41.647 42.059 -0.609 0.000 1.202 118 L HN 0.387 nan 8.230 nan 0.000 0.433 119 Y N 1.496 121.767 120.300 -0.048 0.000 2.462 119 Y HA 0.639 5.189 4.550 0.000 0.000 0.346 119 Y C 0.944 176.896 175.900 0.087 0.000 0.976 119 Y CA -0.009 58.069 58.100 -0.038 0.000 1.044 119 Y CB 2.212 40.601 38.460 -0.118 0.000 1.230 119 Y HN 0.728 nan 8.280 nan 0.000 0.455 120 G N 2.354 111.270 108.800 0.192 0.000 2.591 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.278 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.278 120 G C -0.823 174.150 174.900 0.122 0.000 1.293 120 G CA -0.154 45.023 45.100 0.129 0.000 0.930 120 G HN 0.623 nan 8.290 nan 0.000 0.562 121 D N 1.998 122.424 120.400 0.044 0.000 2.435 121 D HA 0.260 4.900 4.640 0.000 0.000 0.230 121 D C 0.923 177.226 176.300 0.005 0.000 1.215 121 D CA 0.389 54.345 54.000 -0.074 0.000 0.947 121 D CB -0.214 40.541 40.800 -0.074 0.000 1.048 121 D HN 0.520 nan 8.370 nan 0.000 0.512 122 W N 1.480 122.774 121.300 -0.010 0.000 2.485 122 W HA 0.563 5.223 4.660 0.000 0.000 0.364 122 W C -0.155 176.285 176.519 -0.133 0.000 1.171 122 W CA -0.924 56.423 57.345 0.003 0.000 1.304 122 W CB 0.093 29.638 29.460 0.142 0.000 1.335 122 W HN 0.083 nan 8.180 nan 0.000 0.643 123 T N -2.366 112.232 114.554 0.072 0.000 2.906 123 T HA 0.310 4.660 4.350 0.000 0.000 0.295 123 T C 0.141 174.799 174.700 -0.070 0.000 1.075 123 T CA -0.553 61.436 62.100 -0.185 0.000 1.005 123 T CB 1.677 70.486 68.868 -0.098 0.000 1.136 123 T HN 0.342 nan 8.240 nan 0.000 0.498 124 Y N 0.582 120.919 120.300 0.062 0.000 2.333 124 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 124 Y C 2.262 178.142 175.900 -0.033 0.000 1.144 124 Y CA 1.087 59.238 58.100 0.085 0.000 1.228 124 Y CB -0.520 37.985 38.460 0.075 0.000 0.985 124 Y HN 0.675 nan 8.280 nan 0.000 0.542 125 D N -0.253 120.179 120.400 0.054 0.000 2.117 125 D HA -0.164 4.476 4.640 0.000 0.000 0.198 125 D C 1.913 178.112 176.300 -0.169 0.000 0.982 125 D CA 1.155 55.137 54.000 -0.030 0.000 0.828 125 D CB -0.220 40.568 40.800 -0.019 0.000 0.967 125 D HN 0.474 nan 8.370 nan 0.000 0.464 126 Q N 0.736 120.373 119.800 -0.272 0.000 2.020 126 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 126 Q C 2.341 177.543 176.000 -1.330 0.000 0.982 126 Q CA 1.500 56.935 55.803 -0.613 0.000 0.838 126 Q CB -0.180 28.304 28.738 -0.422 0.000 0.899 126 Q HN 0.196 nan 8.270 nan 0.000 0.423 127 A N 0.787 122.931 122.820 -1.127 0.000 1.903 127 A HA -0.333 3.987 4.320 0.000 0.000 0.219 127 A C 2.055 179.582 177.584 -0.096 0.000 1.191 127 A CA 1.997 53.614 52.037 -0.701 0.000 0.638 127 A CB -0.719 18.265 19.000 -0.027 0.000 0.823 127 A HN 0.301 nan 8.150 nan 0.000 0.451 128 Q N -0.313 119.440 119.800 -0.079 0.000 2.124 128 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 128 Q C 2.120 178.080 176.000 -0.066 0.000 0.977 128 Q CA 2.215 58.002 55.803 -0.027 0.000 0.850 128 Q CB -0.437 28.293 28.738 -0.014 0.000 0.901 128 Q HN 0.791 nan 8.270 nan 0.000 0.429 129 Q N -1.403 118.296 119.800 -0.168 0.000 2.084 129 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 129 Q C 1.727 177.773 176.000 0.076 0.000 0.978 129 Q CA 1.453 57.207 55.803 -0.081 0.000 0.844 129 Q CB -0.266 28.405 28.738 -0.111 0.000 0.898 129 Q HN 0.498 nan 8.270 nan 0.000 0.426 130 W N 0.858 122.219 121.300 0.102 0.000 2.333 130 W HA -0.164 4.496 4.660 0.000 0.000 0.316 130 W C 1.966 178.495 176.519 0.017 0.000 1.215 130 W CA 0.659 58.060 57.345 0.094 0.000 1.278 130 W CB -1.224 28.350 29.460 0.191 0.000 1.154 130 W HN 0.193 nan 8.180 nan 0.000 0.486 131 L N 0.227 121.540 121.223 0.151 0.000 2.012 131 L HA -0.247 4.093 4.340 0.000 0.000 0.210 131 L C 2.056 178.901 176.870 -0.041 0.000 1.073 131 L CA 1.648 56.434 54.840 -0.091 0.000 0.748 131 L CB -0.993 40.922 42.059 -0.239 0.000 0.891 131 L HN -0.120 nan 8.230 nan 0.000 0.431 132 D N -0.007 120.389 120.400 -0.007 0.000 2.309 132 D HA -0.104 4.536 4.640 0.000 0.000 0.212 132 D C 1.766 178.075 176.300 0.015 0.000 0.968 132 D CA 1.205 55.202 54.000 -0.005 0.000 0.882 132 D CB 0.064 40.862 40.800 -0.003 0.000 0.918 132 D HN 0.343 nan 8.370 nan 0.000 0.503 133 A N -0.600 122.250 122.820 0.049 0.000 2.345 133 A HA 0.496 4.816 4.320 0.000 0.000 0.225 133 A C 1.697 179.298 177.584 0.029 0.000 1.243 133 A CA 0.697 52.767 52.037 0.055 0.000 0.875 133 A CB 0.028 19.091 19.000 0.105 0.000 0.929 133 A HN 0.190 nan 8.150 nan 0.000 0.502 134 G N -0.858 107.942 108.800 0.001 0.000 2.175 134 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 134 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 134 G C 0.021 174.895 174.900 -0.044 0.000 0.982 134 G CA 0.212 45.296 45.100 -0.027 0.000 0.641 134 G HN 0.466 nan 8.290 nan 0.000 0.527 135 I N 2.140 122.700 120.570 -0.016 0.000 2.330 135 I HA 0.461 4.631 4.170 0.000 0.000 0.289 135 I C 0.854 176.950 176.117 -0.036 0.000 1.001 135 I CA 0.017 61.308 61.300 -0.016 0.000 1.193 135 I CB 1.883 39.907 38.000 0.039 0.000 1.345 135 I HN 0.194 nan 8.210 nan 0.000 0.461 136 S N 3.936 119.558 115.700 -0.131 0.000 2.855 136 S HA 0.331 4.801 4.470 0.000 0.000 0.249 136 S C 0.030 174.596 174.600 -0.058 0.000 1.033 136 S CA -0.680 57.363 58.200 -0.261 0.000 1.038 136 S CB 0.047 63.019 63.200 -0.381 0.000 0.960 136 S HN 0.593 nan 8.310 nan 0.000 0.548 137 Q N 1.015 120.804 119.800 -0.018 0.000 2.309 137 Q HA 0.829 5.169 4.340 0.000 0.000 0.264 137 Q C -0.978 175.007 176.000 -0.025 0.000 1.008 137 Q CA -0.645 55.097 55.803 -0.102 0.000 0.853 137 Q CB 2.211 30.717 28.738 -0.387 0.000 1.314 137 Q HN 0.504 nan 8.270 nan 0.000 0.448 138 A N 2.429 125.173 122.820 -0.126 0.000 2.515 138 A HA 0.733 5.053 4.320 0.000 0.000 0.298 138 A C -1.307 176.141 177.584 -0.226 0.000 1.059 138 A CA -0.604 51.252 52.037 -0.302 0.000 0.698 138 A CB 1.176 19.808 19.000 -0.613 0.000 1.289 138 A HN 0.680 nan 8.150 nan 0.000 0.404 139 I N 1.601 122.038 120.570 -0.223 0.000 2.382 139 I HA 0.280 4.450 4.170 0.000 0.000 0.286 139 I C -1.143 174.884 176.117 -0.149 0.000 1.002 139 I CA -0.315 60.887 61.300 -0.162 0.000 1.135 139 I CB 1.514 39.440 38.000 -0.125 0.000 1.288 139 I HN 0.690 nan 8.210 nan 0.000 0.448 140 Y N 6.230 126.394 120.300 -0.226 0.000 2.353 140 Y HA 0.377 4.927 4.550 0.000 0.000 0.340 140 Y C -0.131 175.669 175.900 -0.167 0.000 0.972 140 Y CA -0.359 57.663 58.100 -0.130 0.000 1.157 140 Y CB 0.503 38.932 38.460 -0.052 0.000 1.157 140 Y HN 0.467 nan 8.280 nan 0.000 0.495 141 H N 6.013 124.776 119.070 -0.512 0.000 2.562 141 H HA 0.097 4.653 4.556 0.000 0.000 0.314 141 H C -0.298 174.920 175.328 -0.183 0.000 1.079 141 H CA -0.565 55.302 56.048 -0.303 0.000 1.349 141 H CB 1.330 30.817 29.762 -0.460 0.000 1.432 141 H HN 0.636 nan 8.280 nan 0.000 0.479 142 Q N 2.131 122.028 119.800 0.161 0.000 2.283 142 Q HA -0.068 4.272 4.340 0.000 0.000 0.301 142 Q C 0.048 176.136 176.000 0.147 0.000 1.063 142 Q CA 0.184 56.133 55.803 0.244 0.000 0.952 142 Q CB 0.617 29.497 28.738 0.236 0.000 1.166 142 Q HN 0.564 nan 8.270 nan 0.000 0.381 143 S N 3.584 119.382 115.700 0.165 0.000 2.525 143 S HA 0.067 4.537 4.470 0.000 0.000 0.285 143 S C 0.162 174.812 174.600 0.083 0.000 1.283 143 S CA -0.047 58.215 58.200 0.103 0.000 1.072 143 S CB 0.347 63.623 63.200 0.126 0.000 0.867 143 S HN 0.523 nan 8.310 nan 0.000 0.492 155 E N -0.049 120.148 120.200 -0.005 0.000 2.208 155 E HA -0.041 4.309 4.350 0.000 0.000 0.193 155 E C 2.771 179.378 176.600 0.011 0.000 0.988 155 E CA 1.347 57.742 56.400 -0.008 0.000 0.828 155 E CB -0.099 29.596 29.700 -0.008 0.000 0.763 155 E HN 0.686 nan 8.360 nan 0.000 0.478 156 K N 1.599 122.017 120.400 0.029 0.000 2.063 156 K HA -0.180 4.141 4.320 0.000 0.000 0.208 156 K C 1.689 178.331 176.600 0.069 0.000 1.048 156 K CA 1.822 58.139 56.287 0.050 0.000 0.928 156 K CB -0.724 31.810 32.500 0.056 0.000 0.713 156 K HN 0.054 nan 8.250 nan 0.000 0.442 157 D N 0.586 121.034 120.400 0.079 0.000 2.084 157 D HA -0.062 4.579 4.640 0.000 0.000 0.196 157 D C 2.083 178.312 176.300 -0.119 0.000 0.985 157 D CA 1.237 55.265 54.000 0.046 0.000 0.826 157 D CB -0.235 40.670 40.800 0.175 0.000 0.978 157 D HN 0.362 nan 8.370 nan 0.000 0.456 158 L N 0.797 121.989 121.223 -0.051 0.000 2.081 158 L HA -0.233 4.107 4.340 0.000 0.000 0.212 158 L C 1.991 178.852 176.870 -0.016 0.000 1.080 158 L CA 1.239 56.056 54.840 -0.037 0.000 0.754 158 L CB -0.537 41.489 42.059 -0.056 0.000 0.893 158 L HN 0.062 nan 8.230 nan 0.000 0.433 159 N N -0.385 118.314 118.700 -0.002 0.000 2.142 159 N HA -0.176 4.564 4.740 0.000 0.000 0.186 159 N C 1.796 177.343 175.510 0.062 0.000 1.023 159 N CA 0.824 53.891 53.050 0.028 0.000 0.852 159 N CB 0.029 38.537 38.487 0.034 0.000 0.998 159 N HN 0.152 nan 8.380 nan 0.000 0.424 160 K N 0.585 121.025 120.400 0.066 0.000 2.032 160 K HA -0.088 4.232 4.320 0.000 0.000 0.209 160 K C 1.856 178.506 176.600 0.084 0.000 1.048 160 K CA 0.811 57.203 56.287 0.176 0.000 0.927 160 K CB -0.368 32.256 32.500 0.206 0.000 0.712 160 K HN -0.025 nan 8.250 nan 0.000 0.441 161 V N 1.157 120.978 119.914 -0.155 0.000 2.255 161 V HA -0.315 3.805 4.120 0.000 0.000 0.247 161 V C 2.014 178.130 176.094 0.038 0.000 1.051 161 V CA 1.879 64.119 62.300 -0.100 0.000 1.018 161 V CB -0.407 31.360 31.823 -0.092 0.000 0.641 161 V HN 0.306 nan 8.190 nan 0.000 0.445 162 K N -0.093 120.339 120.400 0.054 0.000 2.063 162 K HA -0.246 4.074 4.320 0.000 0.000 0.208 162 K C 2.297 178.939 176.600 0.070 0.000 1.048 162 K CA 1.786 58.115 56.287 0.070 0.000 0.928 162 K CB -0.220 32.315 32.500 0.058 0.000 0.713 162 K HN 0.353 nan 8.250 nan 0.000 0.442 163 K N 0.964 121.410 120.400 0.077 0.000 2.057 163 K HA -0.069 4.251 4.320 0.000 0.000 0.206 163 K C 1.969 178.643 176.600 0.123 0.000 1.050 163 K CA 0.862 57.175 56.287 0.042 0.000 0.935 163 K CB 0.045 32.511 32.500 -0.057 0.000 0.715 163 K HN 0.032 nan 8.250 nan 0.000 0.439 164 L N 0.651 122.009 121.223 0.225 0.000 2.083 164 L HA -0.177 4.163 4.340 0.000 0.000 0.209 164 L C 2.255 179.297 176.870 0.287 0.000 1.083 164 L CA 0.992 56.000 54.840 0.279 0.000 0.752 164 L CB -0.317 41.808 42.059 0.110 0.000 0.899 164 L HN 0.202 nan 8.230 nan 0.000 0.433 165 I N -0.403 120.266 120.570 0.166 0.000 2.142 165 I HA -0.296 3.874 4.170 0.000 0.000 0.240 165 I C 2.658 178.835 176.117 0.100 0.000 1.078 165 I CA 1.336 62.712 61.300 0.127 0.000 1.343 165 I CB -0.329 37.724 38.000 0.089 0.000 1.046 165 I HN 0.286 nan 8.210 nan 0.000 0.405 166 E N 0.770 121.018 120.200 0.080 0.000 2.171 166 E HA -0.270 4.080 4.350 0.000 0.000 0.197 166 E C 2.231 178.855 176.600 0.039 0.000 0.997 166 E CA 1.432 57.859 56.400 0.045 0.000 0.810 166 E CB -0.038 29.674 29.700 0.021 0.000 0.738 166 E HN 0.472 nan 8.360 nan 0.000 0.467 167 M N -1.581 118.072 119.600 0.088 0.000 2.492 167 M HA 0.017 4.497 4.480 0.000 0.000 0.262 167 M C 1.290 177.582 176.300 -0.014 0.000 1.090 167 M CA 1.056 56.401 55.300 0.076 0.000 1.110 167 M CB 0.746 33.473 32.600 0.212 0.000 1.407 167 M HN 0.327 nan 8.290 nan 0.000 0.470 168 G N -0.065 108.725 108.800 -0.017 0.000 2.183 168 G HA2 -0.173 3.787 3.960 0.000 0.000 0.168 168 G HA3 -0.173 3.787 3.960 0.000 0.000 0.168 168 G C -0.230 174.527 174.900 -0.238 0.000 1.008 168 G CA -0.809 44.206 45.100 -0.141 0.000 0.677 168 G HN 0.283 nan 8.290 nan 0.000 0.498 169 F N 1.385 121.302 119.950 -0.055 0.000 2.384 169 F HA 0.607 5.134 4.527 0.000 0.000 0.338 169 F C 1.344 177.040 175.800 -0.173 0.000 1.103 169 F CA -0.464 57.473 58.000 -0.104 0.000 1.157 169 F CB 0.846 39.812 39.000 -0.056 0.000 1.167 169 F HN -0.110 nan 8.300 nan 0.000 0.529 170 R N 2.080 122.497 120.500 -0.139 0.000 2.242 170 R HA 0.378 4.718 4.340 0.000 0.000 0.334 170 R C -1.154 175.043 176.300 -0.172 0.000 1.071 170 R CA -0.341 55.547 56.100 -0.353 0.000 0.922 170 R CB 0.566 30.196 30.300 -1.117 0.000 1.023 170 R HN 0.356 nan 8.270 nan 0.000 0.458 171 V N 3.114 123.010 119.914 -0.030 0.000 2.383 171 V HA 0.190 4.310 4.120 0.000 0.000 0.275 171 V C 0.068 176.129 176.094 -0.056 0.000 1.036 171 V CA -0.375 61.903 62.300 -0.037 0.000 0.889 171 V CB 1.660 33.463 31.823 -0.033 0.000 0.985 171 V HN 0.736 nan 8.190 nan 0.000 0.459 172 S N 3.681 119.336 115.700 -0.076 0.000 2.541 172 S HA 0.693 5.163 4.470 0.000 0.000 0.283 172 S C -0.242 174.232 174.600 -0.210 0.000 1.196 172 S CA -0.550 57.557 58.200 -0.155 0.000 1.062 172 S CB 1.779 64.931 63.200 -0.081 0.000 1.009 172 S HN 0.848 nan 8.310 nan 0.000 0.502 173 V N 0.799 120.517 119.914 -0.327 0.000 2.769 173 V HA 0.974 5.094 4.120 0.000 0.000 0.312 173 V C -0.364 175.636 176.094 -0.156 0.000 1.061 173 V CA -0.161 62.014 62.300 -0.209 0.000 0.931 173 V CB 1.779 33.464 31.823 -0.231 0.000 1.010 173 V HN 0.788 nan 8.190 nan 0.000 0.433 174 T N 1.923 116.407 114.554 -0.117 0.000 2.821 174 T HA 0.807 5.157 4.350 0.000 0.000 0.306 174 T C -0.384 174.309 174.700 -0.012 0.000 1.313 174 T CA 0.328 62.365 62.100 -0.105 0.000 1.012 174 T CB 1.295 70.011 68.868 -0.254 0.000 1.298 174 T HN 2.752 nan 8.240 nan 0.000 0.502 175 G N 0.804 109.634 108.800 0.049 0.000 3.353 175 G HA2 0.445 4.405 3.960 0.000 0.000 0.682 175 G HA3 0.445 4.405 3.960 0.000 0.000 0.682 175 G C 0.460 175.439 174.900 0.131 0.000 1.192 175 G CA 0.048 45.211 45.100 0.104 0.000 1.111 175 G HN 1.836 nan 8.290 nan 0.000 0.493 176 G N 0.358 109.228 108.800 0.116 0.000 2.381 176 G HA2 0.116 4.076 3.960 0.000 0.000 0.206 176 G HA3 0.116 4.076 3.960 0.000 0.000 0.206 176 G C 0.279 175.286 174.900 0.178 0.000 0.274 176 G CA 0.878 46.056 45.100 0.130 0.000 1.035 176 G HN 1.454 nan 8.290 nan 0.000 0.449 177 L N 1.470 122.823 121.223 0.217 0.000 2.323 177 L HA 0.835 5.175 4.340 0.000 0.000 0.265 177 L C 0.385 177.503 176.870 0.413 0.000 1.012 177 L CA -0.942 54.089 54.840 0.319 0.000 0.820 177 L CB 2.464 44.731 42.059 0.347 0.000 1.334 177 L HN 0.570 nan 8.230 nan 0.000 0.427 178 S N -0.491 115.360 115.700 0.251 0.000 2.579 178 S HA 0.184 4.654 4.470 0.000 0.000 0.272 178 S C 0.233 174.534 174.600 -0.498 0.000 1.141 178 S CA -0.605 57.542 58.200 -0.089 0.000 0.843 178 S CB 1.977 65.149 63.200 -0.047 0.000 1.122 178 S HN 0.390 nan 8.310 nan 0.000 0.468 179 V N 0.989 120.380 119.914 -0.873 0.000 2.688 179 V HA -0.153 3.967 4.120 0.000 0.000 0.256 179 V C 0.838 176.735 176.094 -0.327 0.000 1.084 179 V CA 1.998 63.836 62.300 -0.770 0.000 1.103 179 V CB -0.431 31.032 31.823 -0.601 0.000 0.688 179 V HN 0.860 nan 8.190 nan 0.000 0.480 180 D N -0.710 119.562 120.400 -0.214 0.000 2.360 180 D HA 0.023 4.663 4.640 0.000 0.000 0.210 180 D C 1.717 177.988 176.300 -0.048 0.000 1.047 180 D CA 1.181 55.117 54.000 -0.107 0.000 0.854 180 D CB 0.463 41.214 40.800 -0.082 0.000 0.936 180 D HN 0.678 nan 8.370 nan 0.000 0.514 181 T N -1.821 112.720 114.554 -0.022 0.000 3.176 181 T HA 0.186 4.536 4.350 0.000 0.000 0.263 181 T C 1.642 176.434 174.700 0.153 0.000 1.021 181 T CA -0.277 61.859 62.100 0.060 0.000 0.905 181 T CB -0.042 68.886 68.868 0.100 0.000 1.057 181 T HN -0.031 nan 8.240 nan 0.000 0.558 182 L N 1.156 122.435 121.223 0.093 0.000 2.249 182 L HA 0.132 4.472 4.340 0.000 0.000 0.207 182 L C 2.716 179.745 176.870 0.265 0.000 1.090 182 L CA 1.233 56.169 54.840 0.159 0.000 0.802 182 L CB -0.460 41.586 42.059 -0.022 0.000 0.947 182 L HN 0.515 nan 8.230 nan 0.000 0.453 183 K N 0.573 121.027 120.400 0.090 0.000 2.281 183 K HA -0.157 4.163 4.320 0.000 0.000 0.203 183 K C 1.815 178.425 176.600 0.017 0.000 1.046 183 K CA 1.112 57.402 56.287 0.004 0.000 0.938 183 K CB -0.413 32.060 32.500 -0.044 0.000 0.737 183 K HN 0.287 nan 8.250 nan 0.000 0.458 184 L N -0.042 121.201 121.223 0.033 0.000 2.450 184 L HA -0.072 4.268 4.340 0.000 0.000 0.224 184 L C 1.201 177.961 176.870 -0.184 0.000 1.149 184 L CA 0.908 55.684 54.840 -0.106 0.000 0.816 184 L CB -0.297 41.643 42.059 -0.198 0.000 0.932 184 L HN 0.128 nan 8.230 nan 0.000 0.449 185 F N -0.843 119.229 119.950 0.205 0.000 2.678 185 F HA 0.161 4.688 4.527 0.000 0.000 0.305 185 F C 1.279 177.249 175.800 0.283 0.000 1.090 185 F CA -0.669 57.542 58.000 0.352 0.000 1.272 185 F CB 0.065 39.484 39.000 0.698 0.000 1.060 185 F HN -0.041 nan 8.300 nan 0.000 0.576 186 E N 0.451 120.709 120.200 0.098 0.000 2.653 186 E HA 0.105 4.455 4.350 0.000 0.000 0.264 186 E C 1.429 178.006 176.600 -0.037 0.000 0.949 186 E CA 1.074 57.350 56.400 -0.206 0.000 0.953 186 E CB 0.215 29.789 29.700 -0.209 0.000 0.925 186 E HN 0.539 nan 8.360 nan 0.000 0.475 187 G N 2.447 111.192 108.800 -0.090 0.000 2.175 187 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 187 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 187 G C 0.026 175.041 174.900 0.193 0.000 0.979 187 G CA 0.355 45.484 45.100 0.049 0.000 0.663 187 G HN 0.454 nan 8.290 nan 0.000 0.533 188 V N 0.528 120.658 119.914 0.360 0.000 2.435 188 V HA 0.450 4.570 4.120 0.000 0.000 0.290 188 V C 0.487 176.865 176.094 0.473 0.000 1.030 188 V CA -0.353 62.178 62.300 0.386 0.000 0.881 188 V CB 1.851 33.926 31.823 0.421 0.000 0.983 188 V HN 0.220 nan 8.190 nan 0.000 0.445 189 D N 3.721 124.289 120.400 0.280 0.000 2.885 189 D HA 0.063 4.703 4.640 0.000 0.000 0.234 189 D C 0.131 176.468 176.300 0.062 0.000 1.129 189 D CA 0.172 54.286 54.000 0.190 0.000 0.991 189 D CB -0.150 40.735 40.800 0.141 0.000 1.137 189 D HN 0.274 nan 8.370 nan 0.000 0.459 190 V N 2.655 122.545 119.914 -0.040 0.000 2.585 190 V HA -0.056 4.064 4.120 0.000 0.000 0.296 190 V C 1.357 177.265 176.094 -0.310 0.000 1.035 190 V CA -0.160 61.961 62.300 -0.298 0.000 1.084 190 V CB 0.698 32.081 31.823 -0.733 0.000 0.953 190 V HN 0.311 nan 8.190 nan 0.000 0.483 191 F N 4.121 123.856 119.950 -0.359 0.000 2.187 191 F HA 0.071 4.598 4.527 0.000 0.000 0.295 191 F C 1.036 176.656 175.800 -0.299 0.000 1.091 191 F CA 1.117 58.956 58.000 -0.267 0.000 1.308 191 F CB 0.397 39.282 39.000 -0.191 0.000 1.030 191 F HN 0.511 nan 8.300 nan 0.000 0.487 192 T N 0.344 114.589 114.554 -0.515 0.000 3.105 192 T HA 0.336 4.686 4.350 0.000 0.000 0.321 192 T C -1.499 172.852 174.700 -0.581 0.000 1.135 192 T CA -0.358 61.429 62.100 -0.521 0.000 1.053 192 T CB 1.234 69.897 68.868 -0.342 0.000 1.133 192 T HN -0.167 nan 8.240 nan 0.000 0.463 193 F N 2.402 122.170 119.950 -0.303 0.000 2.410 193 F HA 0.560 5.087 4.527 0.000 0.000 0.349 193 F C 0.453 176.097 175.800 -0.260 0.000 1.117 193 F CA -1.011 56.821 58.000 -0.280 0.000 1.104 193 F CB 0.774 39.619 39.000 -0.258 0.000 1.122 193 F HN 0.361 nan 8.300 nan 0.000 0.483 194 I N 3.957 124.482 120.570 -0.075 0.000 2.297 194 I HA 0.437 4.607 4.170 0.000 0.000 0.291 194 I C -0.048 175.978 176.117 -0.152 0.000 1.033 194 I CA -0.447 60.782 61.300 -0.119 0.000 1.253 194 I CB 0.809 38.743 38.000 -0.109 0.000 1.396 194 I HN 0.638 nan 8.210 nan 0.000 0.476 195 A N 4.910 127.568 122.820 -0.270 0.000 2.292 195 A HA 0.772 5.092 4.320 0.000 0.000 0.319 195 A C 0.520 177.995 177.584 -0.182 0.000 1.206 195 A CA -0.199 51.637 52.037 -0.334 0.000 0.835 195 A CB 1.051 19.573 19.000 -0.797 0.000 1.164 195 A HN 0.818 nan 8.150 nan 0.000 0.505 196 G N 1.516 110.258 108.800 -0.096 0.000 2.754 196 G HA2 0.196 4.156 3.960 0.000 0.000 0.210 196 G HA3 0.196 4.156 3.960 0.000 0.000 0.210 196 G C 1.187 176.065 174.900 -0.036 0.000 2.092 196 G CA 0.174 45.239 45.100 -0.057 0.000 0.766 196 G HN 0.663 nan 8.290 nan 0.000 0.745 197 R N 1.232 121.721 120.500 -0.018 0.000 2.139 197 R HA -0.028 4.312 4.340 0.000 0.000 0.243 197 R C 2.313 178.638 176.300 0.041 0.000 1.145 197 R CA 1.633 57.732 56.100 -0.003 0.000 0.976 197 R CB -1.803 28.496 30.300 -0.002 0.000 0.866 197 R HN 0.393 nan 8.270 nan 0.000 0.449 198 G N 0.887 109.734 108.800 0.078 0.000 2.498 198 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 198 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 198 G C 1.478 176.481 174.900 0.172 0.000 1.119 198 G CA 0.671 45.868 45.100 0.161 0.000 0.766 198 G HN 0.377 nan 8.290 nan 0.000 0.552 199 I N 0.203 120.828 120.570 0.091 0.000 3.194 199 I HA -0.003 4.167 4.170 0.000 0.000 0.271 199 I C 2.668 178.822 176.117 0.062 0.000 1.150 199 I CA 1.212 62.558 61.300 0.076 0.000 1.440 199 I CB -0.021 37.986 38.000 0.010 0.000 1.276 199 I HN 0.160 nan 8.210 nan 0.000 0.457 200 T N -0.741 113.840 114.554 0.046 0.000 3.160 200 T HA 0.070 4.420 4.350 0.000 0.000 0.257 200 T C 0.453 175.189 174.700 0.061 0.000 1.147 200 T CA 0.157 62.300 62.100 0.072 0.000 1.064 200 T CB -0.389 68.496 68.868 0.028 0.000 0.949 200 T HN 0.282 nan 8.240 nan 0.000 0.526 201 E N 0.583 120.811 120.200 0.046 0.000 2.199 201 E HA 0.734 5.084 4.350 0.000 0.000 0.265 201 E C -0.420 176.212 176.600 0.054 0.000 0.882 201 E CA -1.038 55.391 56.400 0.049 0.000 0.759 201 E CB 2.226 31.947 29.700 0.034 0.000 1.148 201 E HN 0.255 nan 8.360 nan 0.000 0.412 202 A N 1.597 124.448 122.820 0.051 0.000 4.106 202 A HA 0.892 5.212 4.320 0.000 0.000 0.175 202 A C -0.229 177.377 177.584 0.037 0.000 0.668 202 A CA 0.340 52.406 52.037 0.049 0.000 0.819 202 A CB 0.401 19.434 19.000 0.056 0.000 1.738 202 A HN 0.697 nan 8.150 nan 0.000 0.848 203 K N -1.443 118.977 120.400 0.033 0.000 2.092 203 K HA 0.671 4.991 4.320 0.000 0.000 0.252 203 K C 0.037 176.656 176.600 0.032 0.000 0.988 203 K CA 0.042 56.349 56.287 0.034 0.000 0.837 203 K CB -0.415 32.103 32.500 0.030 0.000 1.493 203 K HN 1.668 nan 8.250 nan 0.000 0.449 204 N N 0.685 119.403 118.700 0.030 0.000 2.698 204 N HA -0.130 4.610 4.740 0.000 0.000 0.258 204 N C -1.813 173.722 175.510 0.040 0.000 0.978 204 N CA 0.786 53.854 53.050 0.031 0.000 0.777 204 N CB -0.848 37.655 38.487 0.026 0.000 0.907 204 N HN 0.441 nan 8.380 nan 0.000 0.543 205 P HA -0.259 nan 4.420 nan 0.000 0.220 205 P C 1.233 178.564 177.300 0.052 0.000 1.155 205 P CA 2.493 65.626 63.100 0.055 0.000 0.880 205 P CB -0.127 31.604 31.700 0.052 0.000 0.790 206 A N -0.548 122.297 122.820 0.042 0.000 1.892 206 A HA -0.174 4.146 4.320 0.000 0.000 0.218 206 A C 2.518 180.128 177.584 0.043 0.000 1.188 206 A CA 2.387 54.447 52.037 0.038 0.000 0.631 206 A CB -1.845 17.176 19.000 0.035 0.000 0.822 206 A HN 0.324 nan 8.150 nan 0.000 0.447 207 G N -1.034 107.791 108.800 0.041 0.000 2.394 207 G HA2 0.103 4.063 3.960 0.000 0.000 0.215 207 G HA3 0.103 4.063 3.960 0.000 0.000 0.215 207 G C 1.764 176.695 174.900 0.051 0.000 1.165 207 G CA 1.273 46.396 45.100 0.038 0.000 0.784 207 G HN 0.838 nan 8.290 nan 0.000 0.535 208 A N 1.360 124.219 122.820 0.065 0.000 1.927 208 A HA 0.082 4.402 4.320 0.000 0.000 0.220 208 A C 2.782 180.478 177.584 0.187 0.000 1.185 208 A CA 2.636 54.735 52.037 0.103 0.000 0.639 208 A CB -0.829 18.243 19.000 0.121 0.000 0.820 208 A HN 0.844 nan 8.150 nan 0.000 0.451 209 A N -1.147 121.763 122.820 0.150 0.000 1.968 209 A HA -0.073 4.247 4.320 0.000 0.000 0.217 209 A C 2.246 179.906 177.584 0.127 0.000 1.169 209 A CA 1.422 53.547 52.037 0.148 0.000 0.638 209 A CB -0.424 18.608 19.000 0.053 0.000 0.812 209 A HN 0.526 nan 8.150 nan 0.000 0.446 210 R N -0.379 120.171 120.500 0.083 0.000 2.090 210 R HA -0.043 4.297 4.340 0.000 0.000 0.228 210 R C 2.318 178.656 176.300 0.064 0.000 1.110 210 R CA 1.144 57.281 56.100 0.061 0.000 0.973 210 R CB -0.356 29.967 30.300 0.040 0.000 0.869 210 R HN 0.456 nan 8.270 nan 0.000 0.440 211 A N 0.941 123.794 122.820 0.055 0.000 1.842 211 A HA -0.225 4.095 4.320 0.000 0.000 0.217 211 A C 1.971 179.559 177.584 0.006 0.000 1.206 211 A CA 1.613 53.651 52.037 0.001 0.000 0.630 211 A CB -1.143 17.826 19.000 -0.051 0.000 0.839 211 A HN 0.380 nan 8.150 nan 0.000 0.447 212 F N -0.071 119.865 119.950 -0.023 0.000 2.063 212 F HA -0.299 4.228 4.527 0.000 0.000 0.298 212 F C 2.448 178.225 175.800 -0.038 0.000 1.105 212 F CA 2.343 60.317 58.000 -0.044 0.000 1.215 212 F CB -0.116 38.855 39.000 -0.049 0.000 0.972 212 F HN 0.190 nan 8.300 nan 0.000 0.483 213 K N 0.419 120.927 120.400 0.180 0.000 2.148 213 K HA -0.143 4.177 4.320 0.000 0.000 0.204 213 K C 1.541 178.190 176.600 0.082 0.000 1.050 213 K CA 1.553 57.901 56.287 0.101 0.000 0.942 213 K CB -0.420 32.117 32.500 0.061 0.000 0.724 213 K HN 0.096 nan 8.250 nan 0.000 0.446 214 D N 0.162 120.601 120.400 0.065 0.000 2.097 214 D HA -0.155 4.485 4.640 0.000 0.000 0.197 214 D C 1.741 178.073 176.300 0.054 0.000 0.984 214 D CA 1.127 55.156 54.000 0.048 0.000 0.826 214 D CB -0.113 40.702 40.800 0.025 0.000 0.973 214 D HN 0.327 nan 8.370 nan 0.000 0.460 215 E N 0.780 121.004 120.200 0.039 0.000 2.038 215 E HA -0.148 4.202 4.350 0.000 0.000 0.195 215 E C 2.170 178.862 176.600 0.153 0.000 1.000 215 E CA 0.892 57.320 56.400 0.045 0.000 0.803 215 E CB -0.473 29.212 29.700 -0.026 0.000 0.750 215 E HN 0.254 nan 8.360 nan 0.000 0.448 216 I N 0.307 120.994 120.570 0.194 0.000 2.185 216 I HA -0.356 3.814 4.170 0.000 0.000 0.246 216 I C 2.528 178.874 176.117 0.382 0.000 1.088 216 I CA 1.665 63.173 61.300 0.347 0.000 1.347 216 I CB -0.249 37.830 38.000 0.132 0.000 1.041 216 I HN 0.131 nan 8.210 nan 0.000 0.415 217 K N 0.367 120.890 120.400 0.205 0.000 2.026 217 K HA -0.200 4.120 4.320 0.000 0.000 0.208 217 K C 2.318 179.006 176.600 0.147 0.000 1.048 217 K CA 1.348 57.732 56.287 0.162 0.000 0.929 217 K CB -0.135 32.423 32.500 0.097 0.000 0.713 217 K HN 0.085 nan 8.250 nan 0.000 0.439 218 R N 0.455 121.018 120.500 0.105 0.000 2.096 218 R HA -0.130 4.210 4.340 0.000 0.000 0.240 218 R C 1.991 178.309 176.300 0.029 0.000 1.139 218 R CA 1.933 58.064 56.100 0.052 0.000 0.952 218 R CB -0.232 30.081 30.300 0.022 0.000 0.854 218 R HN 0.231 nan 8.270 nan 0.000 0.436 219 I N -1.395 119.201 120.570 0.044 0.000 3.251 219 I HA -0.144 4.026 4.170 0.000 0.000 0.277 219 I C 1.139 177.072 176.117 -0.307 0.000 1.268 219 I CA 0.477 61.654 61.300 -0.205 0.000 1.449 219 I CB 0.090 37.824 38.000 -0.444 0.000 1.083 219 I HN 0.343 nan 8.210 nan 0.000 0.464 220 W N 0.691 122.026 121.300 0.058 0.000 2.079 220 W HA 0.341 5.001 4.660 0.000 0.000 0.285 220 W C 1.122 177.673 176.519 0.052 0.000 0.891 220 W CA -0.254 57.132 57.345 0.068 0.000 1.308 220 W CB 0.060 29.577 29.460 0.094 0.000 1.047 220 W HN -0.075 nan 8.180 nan 0.000 0.522 221 G N 0.000 108.930 108.800 0.216 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G CA 0.000 45.186 45.100 0.143 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925