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 1w88_1_F DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI XXXXXXYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGX XXXXXXXHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 Q N 1.044 120.852 119.800 0.013 0.000 2.286 2 Q HA 0.468 4.808 4.340 0.000 0.000 0.267 2 Q C -0.546 175.447 176.000 -0.011 0.000 1.028 2 Q CA 0.773 56.575 55.803 -0.001 0.000 0.901 2 Q CB 0.702 29.438 28.738 -0.003 0.000 1.183 2 Q HN 0.676 nan 8.270 nan 0.000 0.392 3 M N 1.256 120.837 119.600 -0.032 0.000 2.518 3 M HA 0.298 4.778 4.480 0.000 0.000 0.300 3 M C 0.220 176.462 176.300 -0.097 0.000 1.175 3 M CA -0.784 54.494 55.300 -0.037 0.000 0.890 3 M CB 2.346 34.943 32.600 -0.005 0.000 1.710 3 M HN 0.552 nan 8.290 nan 0.000 0.453 4 T N -1.704 112.805 114.554 -0.075 0.000 2.770 4 T HA 0.324 4.674 4.350 0.000 0.000 0.281 4 T C 0.922 175.589 174.700 -0.055 0.000 0.981 4 T CA -0.704 61.336 62.100 -0.101 0.000 0.955 4 T CB 1.102 69.949 68.868 -0.035 0.000 1.060 4 T HN 0.855 nan 8.240 nan 0.000 0.531 5 M N 0.179 119.768 119.600 -0.018 0.000 2.175 5 M HA -0.036 4.444 4.480 0.000 0.000 0.264 5 M C 2.178 178.571 176.300 0.156 0.000 1.063 5 M CA 1.330 56.671 55.300 0.069 0.000 1.119 5 M CB -0.406 32.254 32.600 0.100 0.000 1.377 5 M HN 0.604 nan 8.290 nan 0.000 0.415 6 V N 0.626 120.652 119.914 0.187 0.000 2.343 6 V HA -0.323 3.797 4.120 0.000 0.000 0.247 6 V C 1.956 178.074 176.094 0.039 0.000 1.051 6 V CA 2.133 64.498 62.300 0.109 0.000 1.036 6 V CB -0.441 31.316 31.823 -0.109 0.000 0.654 6 V HN 0.623 nan 8.190 nan 0.000 0.451 7 Q N -0.255 119.559 119.800 0.022 0.000 2.061 7 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 7 Q C 2.376 178.389 176.000 0.021 0.000 0.984 7 Q CA 1.963 57.773 55.803 0.012 0.000 0.846 7 Q CB -0.458 28.283 28.738 0.004 0.000 0.902 7 Q HN 0.759 nan 8.270 nan 0.000 0.421 8 A N 0.693 123.533 122.820 0.033 0.000 1.933 8 A HA -0.173 4.147 4.320 0.000 0.000 0.218 8 A C 2.016 179.613 177.584 0.022 0.000 1.175 8 A CA 1.094 53.150 52.037 0.032 0.000 0.628 8 A CB -0.599 18.430 19.000 0.048 0.000 0.814 8 A HN 0.308 nan 8.150 nan 0.000 0.444 9 I N -0.298 120.309 120.570 0.062 0.000 2.142 9 I HA -0.251 3.919 4.170 0.000 0.000 0.240 9 I C 2.629 178.740 176.117 -0.010 0.000 1.078 9 I CA 1.867 63.197 61.300 0.050 0.000 1.343 9 I CB -0.717 37.379 38.000 0.160 0.000 1.046 9 I HN 0.273 nan 8.210 nan 0.000 0.405 10 T N -0.416 114.139 114.554 0.002 0.000 2.720 10 T HA -0.261 4.089 4.350 0.000 0.000 0.268 10 T C 1.555 176.248 174.700 -0.011 0.000 1.037 10 T CA 1.934 64.029 62.100 -0.008 0.000 1.144 10 T CB -0.435 68.434 68.868 0.001 0.000 0.864 10 T HN 0.344 nan 8.240 nan 0.000 0.444 11 D N 0.986 121.381 120.400 -0.008 0.000 2.117 11 D HA -0.018 4.622 4.640 0.000 0.000 0.197 11 D C 2.223 178.494 176.300 -0.047 0.000 0.987 11 D CA 1.154 55.149 54.000 -0.009 0.000 0.829 11 D CB -0.319 40.483 40.800 0.003 0.000 0.961 11 D HN 0.373 nan 8.370 nan 0.000 0.460 12 A N -0.094 122.672 122.820 -0.090 0.000 1.898 12 A HA -0.078 4.242 4.320 0.000 0.000 0.216 12 A C 2.351 179.846 177.584 -0.148 0.000 1.181 12 A CA 0.898 52.845 52.037 -0.150 0.000 0.620 12 A CB -0.727 18.148 19.000 -0.208 0.000 0.819 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 L N -0.932 120.211 121.223 -0.134 0.000 2.046 13 L HA -0.188 4.152 4.340 0.000 0.000 0.208 13 L C 2.796 179.571 176.870 -0.159 0.000 1.077 13 L CA 1.826 56.576 54.840 -0.150 0.000 0.747 13 L CB -0.520 41.465 42.059 -0.123 0.000 0.896 13 L HN 0.510 nan 8.230 nan 0.000 0.432 14 R N 0.975 121.431 120.500 -0.073 0.000 2.073 14 R HA -0.182 4.158 4.340 0.000 0.000 0.234 14 R C 2.302 178.584 176.300 -0.030 0.000 1.134 14 R CA 1.652 57.756 56.100 0.006 0.000 0.952 14 R CB -0.332 30.053 30.300 0.141 0.000 0.850 14 R HN 0.264 nan 8.270 nan 0.000 0.433 15 I N 1.030 121.580 120.570 -0.034 0.000 2.208 15 I HA -0.253 3.917 4.170 0.000 0.000 0.245 15 I C 2.234 178.306 176.117 -0.075 0.000 1.097 15 I CA 1.265 62.546 61.300 -0.032 0.000 1.363 15 I CB -0.237 37.733 38.000 -0.051 0.000 1.051 15 I HN 0.266 nan 8.210 nan 0.000 0.413 16 E N 0.508 120.629 120.200 -0.131 0.000 2.107 16 E HA -0.097 4.253 4.350 0.000 0.000 0.191 16 E C 2.343 178.835 176.600 -0.179 0.000 0.982 16 E CA 0.885 57.202 56.400 -0.138 0.000 0.809 16 E CB -0.205 29.407 29.700 -0.147 0.000 0.756 16 E HN 0.471 nan 8.360 nan 0.000 0.459 17 L N 0.764 121.788 121.223 -0.331 0.000 2.012 17 L HA -0.216 4.124 4.340 0.000 0.000 0.210 17 L C 2.541 179.191 176.870 -0.367 0.000 1.073 17 L CA 1.333 55.835 54.840 -0.564 0.000 0.748 17 L CB -0.360 40.897 42.059 -1.337 0.000 0.891 17 L HN 0.034 nan 8.230 nan 0.000 0.431 18 K N 0.390 120.691 120.400 -0.164 0.000 2.057 18 K HA -0.213 4.107 4.320 0.000 0.000 0.207 18 K C 1.866 178.509 176.600 0.070 0.000 1.049 18 K CA 1.767 58.151 56.287 0.162 0.000 0.931 18 K CB -0.196 32.443 32.500 0.230 0.000 0.714 18 K HN 0.151 nan 8.250 nan 0.000 0.440 19 N N 0.013 118.717 118.700 0.008 0.000 2.171 19 N HA -0.109 4.631 4.740 0.000 0.000 0.184 19 N C -0.653 174.861 175.510 0.006 0.000 1.021 19 N CA 1.098 54.153 53.050 0.007 0.000 0.854 19 N CB 0.197 38.676 38.487 -0.014 0.000 0.994 19 N HN 0.121 nan 8.380 nan 0.000 0.426 20 D N -0.880 119.513 120.400 -0.011 0.000 2.471 20 D HA 0.238 4.878 4.640 0.000 0.000 0.245 20 D C -2.109 174.202 176.300 0.018 0.000 1.116 20 D CA -2.232 51.769 54.000 0.002 0.000 0.853 20 D CB 1.800 42.596 40.800 -0.006 0.000 1.123 20 D HN 0.086 nan 8.370 nan 0.000 0.540 21 P HA -0.053 nan 4.420 nan 0.000 0.228 21 P C 0.599 177.971 177.300 0.120 0.000 1.151 21 P CA 0.470 63.615 63.100 0.075 0.000 0.770 21 P CB 0.590 32.328 31.700 0.064 0.000 0.786 22 N N -0.363 118.397 118.700 0.100 0.000 2.424 22 N HA 0.007 4.747 4.740 0.000 0.000 0.178 22 N C 0.395 176.063 175.510 0.264 0.000 1.060 22 N CA 0.212 53.372 53.050 0.183 0.000 0.901 22 N CB -0.074 38.445 38.487 0.053 0.000 0.979 22 N HN 0.048 nan 8.380 nan 0.000 0.451 23 V N 2.898 122.887 119.914 0.125 0.000 2.493 23 V HA 0.034 4.154 4.120 0.000 0.000 0.292 23 V C 0.383 176.530 176.094 0.089 0.000 1.016 23 V CA 0.343 62.684 62.300 0.069 0.000 1.097 23 V CB 0.089 31.889 31.823 -0.039 0.000 0.947 23 V HN 0.062 nan 8.190 nan 0.000 0.479 24 L N 6.490 127.786 121.223 0.121 0.000 2.354 24 L HA 0.667 5.007 4.340 0.000 0.000 0.269 24 L C -0.507 176.398 176.870 0.058 0.000 1.005 24 L CA -0.586 54.346 54.840 0.154 0.000 0.819 24 L CB 2.237 44.460 42.059 0.272 0.000 1.311 24 L HN 0.425 nan 8.230 nan 0.000 0.423 25 I N 2.935 123.493 120.570 -0.021 0.000 2.418 25 I HA 0.496 4.666 4.170 0.000 0.000 0.287 25 I C -0.993 174.931 176.117 -0.321 0.000 1.008 25 I CA -0.451 60.727 61.300 -0.204 0.000 1.104 25 I CB 1.529 39.430 38.000 -0.165 0.000 1.264 25 I HN 0.445 nan 8.210 nan 0.000 0.438 26 F N 3.530 123.165 119.950 -0.525 0.000 2.711 26 F HA 0.995 5.522 4.527 0.000 0.000 0.313 26 F C -0.168 175.424 175.800 -0.347 0.000 1.141 26 F CA -0.917 56.664 58.000 -0.698 0.000 0.941 26 F CB 1.613 39.817 39.000 -1.326 0.000 1.349 26 F HN 0.613 nan 8.300 nan 0.000 0.464 27 G N 0.153 108.911 108.800 -0.071 0.000 2.337 27 G HA2 0.280 4.240 3.960 0.000 0.000 0.298 27 G HA3 0.280 4.240 3.960 0.000 0.000 0.298 27 G C -2.129 172.769 174.900 -0.003 0.000 1.335 27 G CA -1.188 43.886 45.100 -0.043 0.000 0.875 27 G HN 0.866 nan 8.290 nan 0.000 0.579 28 E N 1.116 121.317 120.200 0.002 0.000 2.383 28 E HA 0.294 4.644 4.350 0.000 0.000 0.257 28 E C -0.206 176.385 176.600 -0.015 0.000 1.079 28 E CA 0.513 56.915 56.400 0.003 0.000 0.934 28 E CB 0.283 29.984 29.700 0.001 0.000 0.978 28 E HN 0.482 nan 8.360 nan 0.000 0.462 29 D N 1.441 121.835 120.400 -0.011 0.000 3.090 29 D HA -0.175 4.465 4.640 0.000 0.000 0.215 29 D C 1.011 177.293 176.300 -0.030 0.000 1.140 29 D CA 0.970 54.956 54.000 -0.023 0.000 0.937 29 D CB -1.235 39.539 40.800 -0.044 0.000 1.108 29 D HN 0.431 nan 8.370 nan 0.000 0.420 30 V N -2.528 117.368 119.914 -0.030 0.000 2.951 30 V HA 0.213 4.333 4.120 0.000 0.000 0.255 30 V C 1.977 178.060 176.094 -0.019 0.000 1.088 30 V CA 1.995 64.271 62.300 -0.039 0.000 1.109 30 V CB 0.114 31.891 31.823 -0.076 0.000 0.724 30 V HN 0.189 nan 8.190 nan 0.000 0.471 31 G N 0.209 109.012 108.800 0.004 0.000 2.629 31 G HA2 -0.056 3.904 3.960 0.000 0.000 0.213 31 G HA3 -0.056 3.904 3.960 0.000 0.000 0.213 31 G C 1.434 176.351 174.900 0.030 0.000 1.425 31 G CA 0.973 46.094 45.100 0.036 0.000 0.929 31 G HN 0.274 nan 8.290 nan 0.000 0.527 32 V N 1.366 121.297 119.914 0.028 0.000 2.343 32 V HA -0.137 3.983 4.120 0.000 0.000 0.247 32 V C 2.501 178.597 176.094 0.004 0.000 1.051 32 V CA 2.227 64.538 62.300 0.018 0.000 1.036 32 V CB -0.497 31.336 31.823 0.017 0.000 0.654 32 V HN 0.366 nan 8.190 nan 0.000 0.451 33 N N 0.218 118.915 118.700 -0.006 0.000 2.457 33 N HA 0.027 4.767 4.740 0.000 0.000 0.180 33 N C 1.535 177.028 175.510 -0.028 0.000 1.050 33 N CA 1.109 54.146 53.050 -0.022 0.000 0.906 33 N CB 0.021 38.487 38.487 -0.034 0.000 0.968 33 N HN 0.635 nan 8.380 nan 0.000 0.445 34 G N 0.027 108.815 108.800 -0.020 0.000 2.143 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.248 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.248 34 G C 0.437 175.313 174.900 -0.040 0.000 0.991 34 G CA 0.724 45.810 45.100 -0.022 0.000 0.689 34 G HN 0.814 nan 8.290 nan 0.000 0.522 35 G N -2.859 105.909 108.800 -0.052 0.000 2.692 35 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 35 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 35 G C 0.621 175.437 174.900 -0.140 0.000 1.243 35 G CA -0.093 44.964 45.100 -0.072 0.000 0.782 35 G HN 1.288 nan 8.290 nan 0.000 0.625 36 V N 0.590 120.359 119.914 -0.240 0.000 2.867 36 V HA 0.011 4.131 4.120 0.000 0.000 0.260 36 V C 1.799 177.468 176.094 -0.709 0.000 1.099 36 V CA 2.388 64.398 62.300 -0.483 0.000 1.122 36 V CB -0.650 30.790 31.823 -0.638 0.000 0.708 36 V HN 0.577 nan 8.190 nan 0.000 0.490 37 F N -1.100 118.785 119.950 -0.108 0.000 2.724 37 F HA 0.434 4.961 4.527 0.000 0.000 0.310 37 F C 1.295 176.946 175.800 -0.248 0.000 1.107 37 F CA -0.697 57.182 58.000 -0.201 0.000 1.218 37 F CB 0.037 38.826 39.000 -0.351 0.000 1.042 37 F HN -0.116 nan 8.300 nan 0.000 0.540 38 R N -0.664 119.801 120.500 -0.058 0.000 3.951 38 R HA -0.248 4.092 4.340 0.000 0.000 0.352 38 R C 1.415 177.671 176.300 -0.074 0.000 1.178 38 R CA 0.504 56.566 56.100 -0.062 0.000 0.949 38 R CB -1.956 28.313 30.300 -0.051 0.000 1.452 38 R HN 0.323 nan 8.270 nan 0.000 0.540 39 A N 0.509 123.274 122.820 -0.092 0.000 2.015 39 A HA -0.109 4.211 4.320 0.000 0.000 0.219 39 A C 1.887 179.449 177.584 -0.036 0.000 1.163 39 A CA 1.816 53.803 52.037 -0.083 0.000 0.646 39 A CB -0.217 18.742 19.000 -0.068 0.000 0.806 39 A HN 0.527 nan 8.150 nan 0.000 0.448 40 T N -3.301 111.236 114.554 -0.029 0.000 3.174 40 T HA 0.488 4.838 4.350 0.000 0.000 0.269 40 T C 0.372 175.072 174.700 -0.001 0.000 1.017 40 T CA 0.615 62.704 62.100 -0.018 0.000 0.899 40 T CB -0.506 68.345 68.868 -0.029 0.000 1.077 40 T HN 0.627 nan 8.240 nan 0.000 0.552 41 E N 0.771 120.967 120.200 -0.007 0.000 2.558 41 E HA 0.423 4.773 4.350 0.000 0.000 0.255 41 E C 1.439 178.051 176.600 0.019 0.000 0.968 41 E CA 0.171 56.571 56.400 0.000 0.000 0.939 41 E CB -1.245 28.449 29.700 -0.010 0.000 0.921 41 E HN 1.345 nan 8.360 nan 0.000 0.477 42 G N 1.485 110.300 108.800 0.026 0.000 2.184 42 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 42 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 42 G C 1.278 176.224 174.900 0.076 0.000 0.975 42 G CA 0.659 45.780 45.100 0.036 0.000 0.642 42 G HN 0.743 nan 8.290 nan 0.000 0.536 43 L N -0.474 120.812 121.223 0.105 0.000 2.072 43 L HA -0.016 4.324 4.340 0.000 0.000 0.205 43 L C 2.846 179.857 176.870 0.235 0.000 1.079 43 L CA 1.898 56.864 54.840 0.210 0.000 0.752 43 L CB -0.554 41.584 42.059 0.132 0.000 0.906 43 L HN 0.427 nan 8.230 nan 0.000 0.436 44 Q N 0.155 120.038 119.800 0.138 0.000 2.084 44 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 44 Q C 2.318 178.373 176.000 0.091 0.000 0.978 44 Q CA 1.808 57.687 55.803 0.127 0.000 0.844 44 Q CB -0.057 28.736 28.738 0.091 0.000 0.898 44 Q HN 0.524 nan 8.270 nan 0.000 0.426 45 A N 0.760 123.611 122.820 0.052 0.000 1.908 45 A HA -0.256 4.064 4.320 0.000 0.000 0.218 45 A C 1.843 179.403 177.584 -0.040 0.000 1.181 45 A CA 1.802 53.844 52.037 0.009 0.000 0.627 45 A CB -0.590 18.410 19.000 -0.000 0.000 0.818 45 A HN 0.581 nan 8.150 nan 0.000 0.445 46 E N -1.999 118.157 120.200 -0.073 0.000 2.112 46 E HA -0.072 4.278 4.350 0.000 0.000 0.190 46 E C 1.236 177.571 176.600 -0.442 0.000 0.979 46 E CA 0.949 57.168 56.400 -0.302 0.000 0.814 46 E CB -0.059 29.376 29.700 -0.442 0.000 0.762 46 E HN 0.616 nan 8.360 nan 0.000 0.460 47 F N -0.448 119.517 119.950 0.024 0.000 2.694 47 F HA 0.361 4.888 4.527 0.000 0.000 0.292 47 F C 0.910 176.736 175.800 0.042 0.000 1.121 47 F CA 0.706 58.727 58.000 0.034 0.000 1.352 47 F CB 1.430 40.452 39.000 0.038 0.000 1.107 47 F HN 0.134 nan 8.300 nan 0.000 0.597 48 G N 0.221 109.127 108.800 0.177 0.000 2.570 48 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 48 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 48 G C 0.276 175.258 174.900 0.136 0.000 1.257 48 G CA -0.264 44.908 45.100 0.120 0.000 0.846 48 G HN 0.224 nan 8.290 nan 0.000 0.627 49 E N -0.505 119.751 120.200 0.095 0.000 2.418 49 E HA 0.045 4.395 4.350 0.000 0.000 0.197 49 E C 1.851 178.498 176.600 0.079 0.000 1.026 49 E CA 1.968 58.429 56.400 0.102 0.000 0.862 49 E CB -0.402 29.329 29.700 0.052 0.000 0.799 49 E HN 0.890 nan 8.360 nan 0.000 0.518 50 D N -0.986 119.441 120.400 0.045 0.000 2.354 50 D HA -0.020 4.620 4.640 0.000 0.000 0.209 50 D C 1.721 178.069 176.300 0.079 0.000 1.015 50 D CA 0.108 54.083 54.000 -0.041 0.000 0.867 50 D CB 0.152 40.925 40.800 -0.044 0.000 0.933 50 D HN 0.221 nan 8.370 nan 0.000 0.520 51 R N 0.153 120.774 120.500 0.201 0.000 2.142 51 R HA 0.265 4.605 4.340 0.000 0.000 0.204 51 R C 0.127 176.601 176.300 0.289 0.000 1.059 51 R CA 0.309 56.546 56.100 0.228 0.000 1.055 51 R CB 0.638 31.050 30.300 0.188 0.000 0.976 51 R HN 0.078 nan 8.270 nan 0.000 0.483 52 V N 3.010 123.098 119.914 0.291 0.000 2.443 52 V HA 0.443 4.563 4.120 0.000 0.000 0.293 52 V C -0.903 175.348 176.094 0.262 0.000 1.021 52 V CA -0.895 61.508 62.300 0.171 0.000 0.848 52 V CB 1.290 33.179 31.823 0.111 0.000 0.998 52 V HN 0.211 nan 8.190 nan 0.000 0.424 53 F N 1.078 121.070 119.950 0.070 0.000 2.654 53 F HA 0.741 5.268 4.527 0.000 0.000 0.308 53 F C -0.829 175.015 175.800 0.073 0.000 1.108 53 F CA -1.073 56.955 58.000 0.047 0.000 0.957 53 F CB 1.247 40.247 39.000 -0.001 0.000 1.309 53 F HN 0.312 nan 8.300 nan 0.000 0.446 54 D N 1.153 121.680 120.400 0.212 0.000 2.312 54 D HA 0.493 5.133 4.640 0.000 0.000 0.248 54 D C -0.067 176.338 176.300 0.174 0.000 1.086 54 D CA 0.169 54.241 54.000 0.120 0.000 0.948 54 D CB 1.979 42.829 40.800 0.083 0.000 1.162 54 D HN 0.837 nan 8.370 nan 0.000 0.446 55 T N -2.578 112.044 114.554 0.112 0.000 2.916 55 T HA 0.650 5.000 4.350 0.000 0.000 0.292 55 T C -2.661 172.078 174.700 0.066 0.000 1.064 55 T CA -1.858 60.309 62.100 0.111 0.000 1.011 55 T CB 1.261 70.204 68.868 0.125 0.000 1.152 55 T HN -0.053 nan 8.240 nan 0.000 0.510 56 P HA 0.220 nan 4.420 nan 0.000 0.270 56 P C -0.513 176.805 177.300 0.031 0.000 1.221 56 P CA -0.380 62.741 63.100 0.034 0.000 0.788 56 P CB 0.209 31.925 31.700 0.027 0.000 0.904 57 L N 0.866 122.101 121.223 0.021 0.000 2.399 57 L HA 0.503 4.843 4.340 0.000 0.000 0.257 57 L C 0.287 177.166 176.870 0.015 0.000 1.236 57 L CA -0.095 54.755 54.840 0.016 0.000 1.144 57 L CB -0.813 41.252 42.059 0.010 0.000 1.379 57 L HN 0.321 nan 8.230 nan 0.000 0.414 58 A N 0.901 123.733 122.820 0.020 0.000 2.604 58 A HA 0.447 4.768 4.320 0.000 0.000 0.285 58 A C 0.431 178.029 177.584 0.023 0.000 1.095 58 A CA -0.580 51.468 52.037 0.018 0.000 0.842 58 A CB 0.797 19.808 19.000 0.019 0.000 1.385 58 A HN 0.503 nan 8.150 nan 0.000 0.404 59 E N 0.875 121.084 120.200 0.015 0.000 2.097 59 E HA -0.203 4.147 4.350 0.000 0.000 0.196 59 E C 2.145 178.757 176.600 0.020 0.000 1.000 59 E CA 2.240 58.647 56.400 0.012 0.000 0.804 59 E CB -0.166 29.532 29.700 -0.003 0.000 0.740 59 E HN 0.806 nan 8.360 nan 0.000 0.454 60 S N -0.183 115.529 115.700 0.021 0.000 2.423 60 S HA -0.067 4.403 4.470 0.000 0.000 0.231 60 S C 2.213 176.832 174.600 0.031 0.000 1.014 60 S CA 0.840 59.055 58.200 0.024 0.000 0.965 60 S CB -0.795 62.418 63.200 0.022 0.000 0.785 60 S HN 0.358 nan 8.310 nan 0.000 0.495 61 G N 2.005 110.826 108.800 0.034 0.000 2.408 61 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 61 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 61 G C 1.359 176.299 174.900 0.066 0.000 1.150 61 G CA 0.803 45.927 45.100 0.040 0.000 0.776 61 G HN 0.560 nan 8.290 nan 0.000 0.542 62 I N 1.247 121.868 120.570 0.085 0.000 2.252 62 I HA -0.056 4.114 4.170 0.000 0.000 0.245 62 I C 3.084 179.307 176.117 0.175 0.000 1.102 62 I CA 0.954 62.350 61.300 0.159 0.000 1.385 62 I CB -0.457 37.620 38.000 0.128 0.000 1.064 62 I HN 0.226 nan 8.210 nan 0.000 0.414 63 G N 0.616 109.471 108.800 0.092 0.000 2.446 63 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 63 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 63 G C 1.734 176.681 174.900 0.078 0.000 1.168 63 G CA 0.897 46.041 45.100 0.073 0.000 0.771 63 G HN 0.498 nan 8.290 nan 0.000 0.551 64 G N 0.522 109.357 108.800 0.059 0.000 2.408 64 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 64 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 64 G C 1.747 176.672 174.900 0.042 0.000 1.150 64 G CA 0.904 46.028 45.100 0.040 0.000 0.776 64 G HN 0.389 nan 8.290 nan 0.000 0.542 65 L N 1.255 122.513 121.223 0.058 0.000 2.042 65 L HA 0.080 4.420 4.340 0.000 0.000 0.210 65 L C 3.099 180.002 176.870 0.054 0.000 1.076 65 L CA 2.124 56.977 54.840 0.022 0.000 0.749 65 L CB -0.507 41.549 42.059 -0.005 0.000 0.893 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 A N -0.482 122.465 122.820 0.211 0.000 1.933 66 A HA -0.176 4.144 4.320 0.000 0.000 0.218 66 A C 2.238 179.910 177.584 0.147 0.000 1.175 66 A CA 1.967 54.194 52.037 0.316 0.000 0.628 66 A CB -0.835 18.353 19.000 0.313 0.000 0.814 66 A HN 0.497 nan 8.150 nan 0.000 0.444 67 I N -0.265 120.355 120.570 0.083 0.000 2.127 67 I HA -0.235 3.935 4.170 0.000 0.000 0.241 67 I C 2.763 178.889 176.117 0.015 0.000 1.075 67 I CA 1.315 62.635 61.300 0.034 0.000 1.334 67 I CB -0.763 37.243 38.000 0.011 0.000 1.040 67 I HN 0.387 nan 8.210 nan 0.000 0.405 68 G N 0.965 109.771 108.800 0.009 0.000 2.440 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 68 G C 1.728 176.649 174.900 0.034 0.000 1.154 68 G CA 0.638 45.736 45.100 -0.003 0.000 0.767 68 G HN 0.270 nan 8.290 nan 0.000 0.552 69 L N 0.636 121.889 121.223 0.051 0.000 2.042 69 L HA -0.095 4.245 4.340 0.000 0.000 0.210 69 L C 3.422 180.426 176.870 0.223 0.000 1.076 69 L CA 1.076 55.993 54.840 0.129 0.000 0.749 69 L CB -0.393 41.687 42.059 0.034 0.000 0.893 69 L HN 0.317 nan 8.230 nan 0.000 0.432 70 A N -0.007 122.893 122.820 0.134 0.000 1.933 70 A HA -0.161 4.159 4.320 0.000 0.000 0.218 70 A C 2.219 179.823 177.584 0.034 0.000 1.175 70 A CA 1.321 53.401 52.037 0.072 0.000 0.628 70 A CB -0.700 18.306 19.000 0.010 0.000 0.814 70 A HN 0.383 nan 8.150 nan 0.000 0.444 71 L N -0.843 120.391 121.223 0.019 0.000 2.265 71 L HA -0.152 4.188 4.340 0.000 0.000 0.215 71 L C 1.779 178.688 176.870 0.066 0.000 1.117 71 L CA 0.796 55.635 54.840 -0.001 0.000 0.782 71 L CB -0.270 41.720 42.059 -0.114 0.000 0.914 71 L HN 0.380 nan 8.230 nan 0.000 0.441 72 Q N -0.217 119.636 119.800 0.088 0.000 2.201 72 Q HA 0.167 4.507 4.340 0.000 0.000 0.217 72 Q C 1.274 177.246 176.000 -0.046 0.000 0.860 72 Q CA 0.605 56.455 55.803 0.079 0.000 0.984 72 Q CB 0.807 29.647 28.738 0.171 0.000 1.095 72 Q HN 0.507 nan 8.270 nan 0.000 0.477 73 G N 0.501 109.280 108.800 -0.034 0.000 2.179 73 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 73 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 73 G C -0.019 174.762 174.900 -0.199 0.000 0.977 73 G CA -0.111 44.912 45.100 -0.127 0.000 0.641 73 G HN 0.301 nan 8.290 nan 0.000 0.533 74 F N 0.019 119.983 119.950 0.022 0.000 2.406 74 F HA 0.577 5.104 4.527 0.000 0.000 0.327 74 F C 1.336 177.153 175.800 0.029 0.000 1.153 74 F CA -0.310 57.712 58.000 0.037 0.000 1.218 74 F CB 0.754 39.789 39.000 0.060 0.000 1.215 74 F HN 0.013 nan 8.300 nan 0.000 0.570 75 R N 3.046 123.700 120.500 0.257 0.000 2.575 75 R HA 0.370 4.710 4.340 0.000 0.000 0.281 75 R C -2.837 173.543 176.300 0.133 0.000 1.272 75 R CA -1.861 54.319 56.100 0.134 0.000 1.417 75 R CB 0.183 30.530 30.300 0.079 0.000 1.121 75 R HN 0.200 nan 8.270 nan 0.000 0.583 76 P HA 0.016 nan 4.420 nan 0.000 0.271 76 P C -0.808 176.470 177.300 -0.036 0.000 1.220 76 P CA -0.186 63.016 63.100 0.170 0.000 0.768 76 P CB 1.332 33.208 31.700 0.292 0.000 0.848 77 V N 5.549 125.356 119.914 -0.178 0.000 2.233 77 V HA 0.235 4.355 4.120 0.000 0.000 0.261 77 V C -1.996 173.754 176.094 -0.574 0.000 1.076 77 V CA -1.807 60.319 62.300 -0.290 0.000 1.001 77 V CB 0.635 32.328 31.823 -0.216 0.000 1.206 77 V HN 0.536 nan 8.190 nan 0.000 0.468 78 P HA 0.216 nan 4.420 nan 0.000 0.275 78 P C -0.434 176.607 177.300 -0.432 0.000 1.228 78 P CA -0.077 62.464 63.100 -0.931 0.000 0.786 78 P CB 1.496 32.748 31.700 -0.746 0.000 0.927 79 E N 2.694 122.685 120.200 -0.348 0.000 2.151 79 E HA 0.415 4.765 4.350 0.000 0.000 0.275 79 E C -0.534 176.007 176.600 -0.099 0.000 0.936 79 E CA -0.612 55.698 56.400 -0.150 0.000 0.777 79 E CB 0.547 30.192 29.700 -0.091 0.000 1.108 79 E HN 0.292 nan 8.360 nan 0.000 0.401 88 E N 0.467 120.743 120.200 0.128 0.000 2.274 88 E HA -0.082 4.268 4.350 0.000 0.000 0.194 88 E C 1.694 178.320 176.600 0.043 0.000 0.996 88 E CA 1.368 57.812 56.400 0.073 0.000 0.840 88 E CB 0.173 29.903 29.700 0.050 0.000 0.772 88 E HN 0.258 nan 8.360 nan 0.000 0.491 89 V N 0.833 120.761 119.914 0.024 0.000 2.720 89 V HA -0.257 3.863 4.120 0.000 0.000 0.256 89 V C 2.177 178.276 176.094 0.009 0.000 1.082 89 V CA 1.298 63.602 62.300 0.007 0.000 1.101 89 V CB -0.474 31.339 31.823 -0.016 0.000 0.693 89 V HN 0.349 nan 8.190 nan 0.000 0.479 90 M N 0.338 119.949 119.600 0.019 0.000 2.229 90 M HA -0.162 4.318 4.480 0.000 0.000 0.264 90 M C 2.083 178.395 176.300 0.019 0.000 1.063 90 M CA 1.894 57.206 55.300 0.019 0.000 1.114 90 M CB -0.462 32.163 32.600 0.043 0.000 1.387 90 M HN 0.428 nan 8.290 nan 0.000 0.420 91 D N 0.129 120.543 120.400 0.024 0.000 2.123 91 D HA -0.163 4.477 4.640 0.000 0.000 0.196 91 D C 2.003 178.311 176.300 0.013 0.000 0.992 91 D CA 2.057 56.067 54.000 0.018 0.000 0.833 91 D CB 0.050 40.861 40.800 0.018 0.000 0.954 91 D HN 0.358 nan 8.370 nan 0.000 0.455 92 S N -0.875 114.834 115.700 0.014 0.000 2.406 92 S HA 0.014 4.484 4.470 0.000 0.000 0.224 92 S C 2.333 176.940 174.600 0.011 0.000 1.030 92 S CA 0.405 58.614 58.200 0.014 0.000 0.958 92 S CB -0.496 62.716 63.200 0.019 0.000 0.811 92 S HN 0.350 nan 8.310 nan 0.000 0.489 93 I N 1.095 121.668 120.570 0.006 0.000 2.162 93 I HA -0.116 4.054 4.170 0.000 0.000 0.238 93 I C 2.419 178.535 176.117 -0.002 0.000 1.076 93 I CA 1.111 62.411 61.300 0.000 0.000 1.353 93 I CB -0.549 37.445 38.000 -0.010 0.000 1.063 93 I HN 0.421 nan 8.210 nan 0.000 0.408 94 C N 0.504 119.802 119.300 -0.004 0.000 2.507 94 C HA 0.131 4.591 4.460 0.000 0.000 0.280 94 C C 2.800 177.786 174.990 -0.007 0.000 1.345 94 C CA 0.534 59.546 59.018 -0.009 0.000 1.736 94 C CB -1.294 26.440 27.740 -0.009 0.000 2.060 94 C HN 0.638 nan 8.230 nan 0.000 0.498 95 G N -0.650 108.150 108.800 -0.000 0.000 2.511 95 G HA2 -0.022 3.939 3.960 0.000 0.000 0.217 95 G HA3 -0.022 3.939 3.960 0.000 0.000 0.217 95 G C 1.663 176.567 174.900 0.006 0.000 1.133 95 G CA 0.643 45.744 45.100 0.001 0.000 0.792 95 G HN 0.513 nan 8.290 nan 0.000 0.539 96 Q N -0.618 119.188 119.800 0.009 0.000 2.579 96 Q HA 0.156 4.496 4.340 0.000 0.000 0.198 96 Q C 2.674 178.686 176.000 0.019 0.000 0.769 96 Q CA 0.588 56.400 55.803 0.014 0.000 0.861 96 Q CB -0.659 28.086 28.738 0.011 0.000 1.227 96 Q HN 0.567 nan 8.270 nan 0.000 0.615 97 M N 0.530 120.140 119.600 0.017 0.000 2.149 97 M HA 0.085 4.566 4.480 0.000 0.000 0.261 97 M C 2.018 178.336 176.300 0.030 0.000 1.064 97 M CA 2.017 57.331 55.300 0.023 0.000 1.102 97 M CB -0.680 31.932 32.600 0.020 0.000 1.369 97 M HN 0.055 nan 8.290 nan 0.000 0.408 98 A N 0.854 123.685 122.820 0.018 0.000 2.172 98 A HA -0.012 4.308 4.320 0.000 0.000 0.216 98 A C 2.140 179.737 177.584 0.022 0.000 1.154 98 A CA 1.021 53.067 52.037 0.015 0.000 0.701 98 A CB -0.503 18.494 19.000 -0.006 0.000 0.789 98 A HN 0.628 nan 8.150 nan 0.000 0.465 99 R N -1.481 119.038 120.500 0.033 0.000 2.373 99 R HA 0.361 4.701 4.340 0.000 0.000 0.221 99 R C 1.336 177.712 176.300 0.128 0.000 0.893 99 R CA 0.058 56.188 56.100 0.050 0.000 1.049 99 R CB -0.006 30.306 30.300 0.021 0.000 1.119 99 R HN 0.463 nan 8.270 nan 0.000 0.535 100 I N 0.994 121.628 120.570 0.108 0.000 2.252 100 I HA -0.247 3.923 4.170 0.000 0.000 0.245 100 I C 2.733 178.954 176.117 0.173 0.000 1.102 100 I CA 1.266 62.640 61.300 0.123 0.000 1.385 100 I CB -0.114 37.934 38.000 0.080 0.000 1.064 100 I HN 0.111 nan 8.210 nan 0.000 0.414 101 R N 0.100 120.707 120.500 0.179 0.000 2.073 101 R HA -0.256 4.084 4.340 0.000 0.000 0.234 101 R C 2.551 178.959 176.300 0.179 0.000 1.134 101 R CA 1.955 58.165 56.100 0.184 0.000 0.952 101 R CB -0.477 29.924 30.300 0.168 0.000 0.850 101 R HN 0.349 nan 8.270 nan 0.000 0.433 102 Y N 0.996 121.331 120.300 0.058 0.000 2.200 102 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 102 Y C 2.300 178.227 175.900 0.046 0.000 1.137 102 Y CA 1.792 59.918 58.100 0.043 0.000 1.163 102 Y CB -0.232 38.248 38.460 0.033 0.000 0.988 102 Y HN -0.046 nan 8.280 nan 0.000 0.518 103 R N -0.026 120.647 120.500 0.287 0.000 2.285 103 R HA -0.072 4.268 4.340 0.000 0.000 0.213 103 R C 0.750 177.100 176.300 0.083 0.000 1.068 103 R CA 1.574 57.781 56.100 0.177 0.000 1.004 103 R CB -0.287 30.130 30.300 0.195 0.000 0.873 103 R HN 0.535 nan 8.270 nan 0.000 0.467 104 T N -4.495 110.115 114.554 0.093 0.000 3.200 104 T HA 0.218 4.568 4.350 0.000 0.000 0.284 104 T C 0.847 175.568 174.700 0.035 0.000 1.009 104 T CA 0.162 62.326 62.100 0.107 0.000 0.907 104 T CB 0.984 70.008 68.868 0.260 0.000 1.120 104 T HN 0.214 nan 8.240 nan 0.000 0.534 105 G N 1.054 109.836 108.800 -0.029 0.000 2.361 105 G HA2 0.057 4.017 3.960 0.000 0.000 0.294 105 G HA3 0.057 4.017 3.960 0.000 0.000 0.294 105 G C 1.214 176.099 174.900 -0.026 0.000 1.004 105 G CA 0.572 45.635 45.100 -0.062 0.000 0.870 105 G HN 1.908 nan 8.290 nan 0.000 0.510 106 G N -1.123 107.688 108.800 0.017 0.000 2.175 106 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 106 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 106 G C 1.098 175.992 174.900 -0.011 0.000 0.982 106 G CA 1.273 46.383 45.100 0.017 0.000 0.641 106 G HN 1.508 nan 8.290 nan 0.000 0.527 107 R N -0.326 120.148 120.500 -0.043 0.000 2.148 107 R HA 0.238 4.578 4.340 0.000 0.000 0.223 107 R C 0.487 176.606 176.300 -0.301 0.000 1.088 107 R CA 1.079 57.068 56.100 -0.185 0.000 0.985 107 R CB -0.212 29.947 30.300 -0.234 0.000 0.880 107 R HN 0.446 nan 8.270 nan 0.000 0.451 108 Y N -0.763 119.590 120.300 0.088 0.000 2.562 108 Y HA 0.403 4.953 4.550 0.000 0.000 0.343 108 Y C -0.185 175.834 175.900 0.197 0.000 1.025 108 Y CA -0.863 57.312 58.100 0.125 0.000 1.082 108 Y CB 1.727 40.228 38.460 0.069 0.000 1.264 108 Y HN 0.265 nan 8.280 nan 0.000 0.478 109 H N -1.157 118.039 119.070 0.211 0.000 2.990 109 H HA 0.702 5.258 4.556 0.000 0.000 0.343 109 H C -1.525 173.871 175.328 0.112 0.000 1.270 109 H CA -1.310 54.814 56.048 0.128 0.000 1.118 109 H CB 1.414 31.225 29.762 0.082 0.000 1.861 109 H HN 0.390 nan 8.280 nan 0.000 0.544 110 M N 2.340 121.945 119.600 0.009 0.000 2.236 110 M HA 0.217 4.697 4.480 0.000 0.000 0.228 110 M C -2.721 173.570 176.300 -0.015 0.000 0.906 110 M CA -2.014 53.262 55.300 -0.040 0.000 0.761 110 M CB 1.213 33.827 32.600 0.023 0.000 1.439 110 M HN 0.519 nan 8.290 nan 0.000 0.394 111 P HA 0.286 nan 4.420 nan 0.000 0.226 111 P C -0.511 176.795 177.300 0.010 0.000 1.783 111 P CA 0.259 63.368 63.100 0.014 0.000 0.980 111 P CB -0.405 31.306 31.700 0.018 0.000 1.967 112 I N 0.583 121.158 120.570 0.010 0.000 2.433 112 I HA 0.311 4.481 4.170 0.000 0.000 0.292 112 I C 0.233 176.337 176.117 -0.021 0.000 1.001 112 I CA -0.436 60.862 61.300 -0.003 0.000 1.119 112 I CB 2.193 40.197 38.000 0.008 0.000 1.289 112 I HN -0.138 nan 8.210 nan 0.000 0.438 113 T N 6.786 121.306 114.554 -0.057 0.000 2.791 113 T HA 0.517 4.867 4.350 0.000 0.000 0.288 113 T C -0.229 174.420 174.700 -0.085 0.000 0.999 113 T CA -0.313 61.748 62.100 -0.065 0.000 0.952 113 T CB 0.665 69.465 68.868 -0.114 0.000 0.938 113 T HN 0.172 nan 8.240 nan 0.000 0.444 114 I N 3.731 124.277 120.570 -0.040 0.000 2.291 114 I HA 0.265 4.435 4.170 0.000 0.000 0.292 114 I C 0.845 176.973 176.117 0.018 0.000 1.064 114 I CA -0.241 61.030 61.300 -0.048 0.000 1.269 114 I CB 0.314 38.292 38.000 -0.036 0.000 1.418 114 I HN 0.281 nan 8.210 nan 0.000 0.485 115 R N 3.853 124.353 120.500 0.001 0.000 2.298 115 R HA 0.446 4.786 4.340 0.000 0.000 0.310 115 R C -0.159 176.194 176.300 0.089 0.000 1.068 115 R CA -0.192 55.973 56.100 0.109 0.000 0.957 115 R CB 0.962 31.310 30.300 0.080 0.000 1.003 115 R HN 0.527 nan 8.270 nan 0.000 0.454 116 S N 4.487 120.259 115.700 0.120 0.000 2.789 116 S HA 0.363 4.833 4.470 0.000 0.000 0.286 116 S C -2.562 172.116 174.600 0.130 0.000 1.153 116 S CA -1.849 56.401 58.200 0.084 0.000 1.084 116 S CB 1.151 64.359 63.200 0.013 0.000 1.036 116 S HN 0.290 nan 8.310 nan 0.000 0.484 117 P HA 0.373 nan 4.420 nan 0.000 0.268 117 P C -0.773 176.588 177.300 0.101 0.000 1.205 117 P CA -0.038 63.112 63.100 0.085 0.000 0.771 117 P CB 0.173 31.968 31.700 0.159 0.000 0.858 118 F N -0.030 119.761 119.950 -0.265 0.000 2.779 118 F HA 0.804 5.331 4.527 0.000 0.000 0.316 118 F C 0.061 175.551 175.800 -0.516 0.000 1.164 118 F CA -0.289 57.538 58.000 -0.288 0.000 0.924 118 F CB 0.661 39.530 39.000 -0.218 0.000 1.348 118 F HN 0.771 nan 8.300 nan 0.000 0.467 129 S N 1.082 116.597 115.700 -0.308 0.000 2.603 129 S HA 0.035 4.506 4.470 0.000 0.000 0.220 129 S C -0.246 173.985 174.600 -0.615 0.000 0.967 129 S CA 0.283 58.128 58.200 -0.591 0.000 0.920 129 S CB -0.334 62.324 63.200 -0.903 0.000 0.773 129 S HN 0.278 nan 8.310 nan 0.000 0.529 130 D N 1.875 122.049 120.400 -0.377 0.000 2.425 130 D HA 0.126 4.766 4.640 0.000 0.000 0.247 130 D C -0.271 176.074 176.300 0.074 0.000 1.147 130 D CA 0.503 54.434 54.000 -0.114 0.000 0.879 130 D CB 0.586 41.346 40.800 -0.066 0.000 1.179 130 D HN -0.067 nan 8.370 nan 0.000 0.456 131 S N 2.108 117.924 115.700 0.193 0.000 2.485 131 S HA 0.179 4.649 4.470 0.000 0.000 0.312 131 S C 0.692 175.317 174.600 0.042 0.000 1.102 131 S CA -0.452 57.858 58.200 0.184 0.000 1.066 131 S CB 0.023 63.401 63.200 0.295 0.000 1.102 131 S HN 0.346 nan 8.310 nan 0.000 0.519 132 L N 3.129 124.295 121.223 -0.095 0.000 2.872 132 L HA 0.186 4.526 4.340 0.000 0.000 0.245 132 L C 2.207 178.999 176.870 -0.129 0.000 1.211 132 L CA -0.161 54.620 54.840 -0.098 0.000 1.013 132 L CB -0.059 41.902 42.059 -0.164 0.000 1.326 132 L HN 0.546 nan 8.230 nan 0.000 0.525 133 E N 0.761 120.865 120.200 -0.161 0.000 2.204 133 E HA -0.154 4.196 4.350 0.000 0.000 0.195 133 E C 1.775 178.317 176.600 -0.096 0.000 0.990 133 E CA 1.399 57.700 56.400 -0.165 0.000 0.821 133 E CB -0.164 29.423 29.700 -0.187 0.000 0.750 133 E HN 0.386 nan 8.360 nan 0.000 0.477 134 G N 1.439 110.215 108.800 -0.040 0.000 2.471 134 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 134 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 134 G C 1.722 176.611 174.900 -0.018 0.000 1.125 134 G CA 0.647 45.736 45.100 -0.019 0.000 0.775 134 G HN 0.229 nan 8.290 nan 0.000 0.548 135 L N 0.565 121.777 121.223 -0.017 0.000 2.102 135 L HA -0.002 4.338 4.340 0.000 0.000 0.202 135 L C 3.027 179.882 176.870 -0.025 0.000 1.076 135 L CA 0.831 55.669 54.840 -0.004 0.000 0.761 135 L CB -0.625 41.447 42.059 0.023 0.000 0.921 135 L HN 0.193 nan 8.230 nan 0.000 0.444 136 V N -2.267 117.616 119.914 -0.052 0.000 2.515 136 V HA -0.068 4.052 4.120 0.000 0.000 0.250 136 V C 2.450 178.510 176.094 -0.058 0.000 1.058 136 V CA 1.366 63.631 62.300 -0.057 0.000 1.064 136 V CB -1.280 30.496 31.823 -0.078 0.000 0.675 136 V HN 0.309 nan 8.190 nan 0.000 0.461 137 A N -0.495 122.284 122.820 -0.068 0.000 2.216 137 A HA -0.053 4.267 4.320 0.000 0.000 0.214 137 A C 2.085 179.638 177.584 -0.051 0.000 1.160 137 A CA 1.150 53.145 52.037 -0.070 0.000 0.725 137 A CB -0.486 18.459 19.000 -0.092 0.000 0.784 137 A HN 0.682 nan 8.150 nan 0.000 0.472 138 Q N -1.118 118.658 119.800 -0.040 0.000 2.319 138 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 138 Q C 0.128 176.108 176.000 -0.034 0.000 0.896 138 Q CA 0.061 55.845 55.803 -0.032 0.000 0.942 138 Q CB 0.315 29.040 28.738 -0.021 0.000 1.083 138 Q HN 0.631 nan 8.270 nan 0.000 0.510 139 Q N 1.940 121.718 119.800 -0.037 0.000 2.368 139 Q HA 0.256 4.596 4.340 0.000 0.000 0.256 139 Q C -2.554 173.420 176.000 -0.044 0.000 0.980 139 Q CA -2.299 53.480 55.803 -0.040 0.000 0.887 139 Q CB 1.196 29.914 28.738 -0.034 0.000 1.221 139 Q HN -0.135 nan 8.270 nan 0.000 0.458 140 P HA 0.167 nan 4.420 nan 0.000 0.265 140 P C 0.279 177.548 177.300 -0.052 0.000 1.193 140 P CA 0.968 64.032 63.100 -0.060 0.000 0.765 140 P CB 0.808 32.451 31.700 -0.095 0.000 0.823 141 G N 1.535 110.320 108.800 -0.026 0.000 2.175 141 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 141 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 141 G C -0.282 174.621 174.900 0.005 0.000 0.982 141 G CA -0.463 44.636 45.100 -0.002 0.000 0.641 141 G HN 0.503 nan 8.290 nan 0.000 0.527 142 L N 0.063 121.281 121.223 -0.007 0.000 2.354 142 L HA 0.680 5.020 4.340 0.000 0.000 0.269 142 L C -0.015 176.849 176.870 -0.010 0.000 1.005 142 L CA -0.956 53.880 54.840 -0.007 0.000 0.819 142 L CB 1.904 43.951 42.059 -0.019 0.000 1.311 142 L HN 0.038 nan 8.230 nan 0.000 0.423 143 K N 1.904 122.302 120.400 -0.003 0.000 2.259 143 K HA 0.679 4.999 4.320 0.000 0.000 0.249 143 K C -1.484 175.108 176.600 -0.014 0.000 0.942 143 K CA -0.738 55.545 56.287 -0.008 0.000 0.816 143 K CB 2.732 35.237 32.500 0.008 0.000 1.155 143 K HN 0.200 nan 8.250 nan 0.000 0.428 144 V N 2.658 122.550 119.914 -0.037 0.000 2.443 144 V HA 0.325 4.445 4.120 0.000 0.000 0.293 144 V C -0.773 175.276 176.094 -0.074 0.000 1.021 144 V CA -0.913 61.349 62.300 -0.064 0.000 0.848 144 V CB 1.595 33.354 31.823 -0.108 0.000 0.998 144 V HN 0.445 nan 8.190 nan 0.000 0.424 145 V N 6.322 126.200 119.914 -0.060 0.000 2.540 145 V HA 0.582 4.702 4.120 0.000 0.000 0.302 145 V C -0.345 175.613 176.094 -0.227 0.000 1.035 145 V CA -0.420 61.834 62.300 -0.076 0.000 0.873 145 V CB 2.111 33.977 31.823 0.071 0.000 0.992 145 V HN 0.741 nan 8.190 nan 0.000 0.428 146 I N 6.507 126.965 120.570 -0.186 0.000 2.583 146 I HA 0.336 4.506 4.170 0.000 0.000 0.276 146 I C -2.566 173.492 176.117 -0.098 0.000 1.089 146 I CA -1.532 59.674 61.300 -0.156 0.000 1.103 146 I CB 2.229 40.245 38.000 0.027 0.000 1.209 146 I HN 0.428 nan 8.210 nan 0.000 0.484 147 P HA 0.168 nan 4.420 nan 0.000 0.277 147 P C 0.380 177.686 177.300 0.010 0.000 1.240 147 P CA -0.197 62.866 63.100 -0.061 0.000 0.798 147 P CB 1.647 33.301 31.700 -0.077 0.000 0.979 148 S N -0.728 115.017 115.700 0.076 0.000 2.632 148 S HA 0.166 4.636 4.470 0.000 0.000 0.237 148 S C 0.527 175.237 174.600 0.184 0.000 1.037 148 S CA 0.107 58.361 58.200 0.091 0.000 1.009 148 S CB -0.439 62.810 63.200 0.081 0.000 0.974 148 S HN 0.663 nan 8.310 nan 0.000 0.544 149 T N -1.613 113.068 114.554 0.212 0.000 2.906 149 T HA 0.630 4.980 4.350 0.000 0.000 0.295 149 T C -2.742 172.062 174.700 0.173 0.000 1.061 149 T CA -1.755 60.520 62.100 0.291 0.000 1.000 149 T CB 1.629 70.712 68.868 0.359 0.000 1.103 149 T HN -0.261 nan 8.240 nan 0.000 0.486 150 P HA -0.113 nan 4.420 nan 0.000 0.216 150 P C 1.068 178.455 177.300 0.145 0.000 1.153 150 P CA 0.980 64.103 63.100 0.039 0.000 0.858 150 P CB -0.167 31.472 31.700 -0.101 0.000 0.789 151 Y N 0.834 121.197 120.300 0.104 0.000 2.128 151 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 151 Y C 1.919 177.968 175.900 0.248 0.000 1.154 151 Y CA 1.806 60.017 58.100 0.185 0.000 1.149 151 Y CB -0.737 37.797 38.460 0.124 0.000 0.976 151 Y HN -0.098 nan 8.280 nan 0.000 0.505 152 D N -0.004 120.568 120.400 0.287 0.000 2.117 152 D HA -0.143 4.498 4.640 0.000 0.000 0.198 152 D C 2.304 178.691 176.300 0.146 0.000 0.982 152 D CA 1.303 55.430 54.000 0.212 0.000 0.828 152 D CB -0.555 40.384 40.800 0.231 0.000 0.967 152 D HN 0.483 nan 8.370 nan 0.000 0.464 153 A N 1.505 124.428 122.820 0.172 0.000 1.873 153 A HA -0.265 4.055 4.320 0.000 0.000 0.218 153 A C 2.123 179.801 177.584 0.158 0.000 1.193 153 A CA 2.239 54.446 52.037 0.283 0.000 0.629 153 A CB -0.596 18.557 19.000 0.255 0.000 0.826 153 A HN 0.215 nan 8.150 nan 0.000 0.447 154 K N -0.837 119.556 120.400 -0.012 0.000 2.026 154 K HA -0.093 4.227 4.320 0.000 0.000 0.208 154 K C 2.021 178.377 176.600 -0.407 0.000 1.048 154 K CA 1.647 57.812 56.287 -0.202 0.000 0.929 154 K CB -0.603 31.773 32.500 -0.206 0.000 0.713 154 K HN 0.360 nan 8.250 nan 0.000 0.439 155 G N 1.023 109.540 108.800 -0.472 0.000 2.402 155 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 155 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 155 G C 1.492 176.275 174.900 -0.194 0.000 1.162 155 G CA 0.628 45.420 45.100 -0.514 0.000 0.777 155 G HN 0.223 nan 8.290 nan 0.000 0.539 156 L N -0.369 120.841 121.223 -0.023 0.000 2.093 156 L HA 0.021 4.362 4.340 0.000 0.000 0.208 156 L C 2.647 179.530 176.870 0.023 0.000 1.085 156 L CA 0.249 55.154 54.840 0.109 0.000 0.755 156 L CB -0.293 41.940 42.059 0.289 0.000 0.904 156 L HN 0.193 nan 8.230 nan 0.000 0.435 157 L N 0.062 121.175 121.223 -0.182 0.000 2.056 157 L HA -0.156 4.184 4.340 0.000 0.000 0.207 157 L C 2.295 178.951 176.870 -0.356 0.000 1.078 157 L CA 1.663 56.147 54.840 -0.594 0.000 0.749 157 L CB -0.339 41.251 42.059 -0.783 0.000 0.901 157 L HN 0.079 nan 8.230 nan 0.000 0.433 158 I N -1.192 119.211 120.570 -0.279 0.000 2.127 158 I HA -0.346 3.824 4.170 0.000 0.000 0.241 158 I C 2.417 178.444 176.117 -0.150 0.000 1.075 158 I CA 1.521 62.691 61.300 -0.218 0.000 1.334 158 I CB -0.550 37.303 38.000 -0.245 0.000 1.040 158 I HN 0.194 nan 8.210 nan 0.000 0.405 159 S N 0.661 116.289 115.700 -0.121 0.000 2.370 159 S HA -0.225 4.245 4.470 0.000 0.000 0.226 159 S C 2.233 176.803 174.600 -0.050 0.000 1.033 159 S CA 1.464 59.628 58.200 -0.060 0.000 1.011 159 S CB -0.431 62.757 63.200 -0.021 0.000 0.852 159 S HN 0.568 nan 8.310 nan 0.000 0.457 160 A N 1.298 124.074 122.820 -0.073 0.000 1.877 160 A HA -0.051 4.269 4.320 0.000 0.000 0.216 160 A C 2.084 179.621 177.584 -0.078 0.000 1.186 160 A CA 1.292 53.294 52.037 -0.059 0.000 0.620 160 A CB -0.683 18.261 19.000 -0.093 0.000 0.822 160 A HN 0.497 nan 8.150 nan 0.000 0.443 161 I N -0.910 119.584 120.570 -0.127 0.000 2.252 161 I HA -0.233 3.937 4.170 0.000 0.000 0.245 161 I C 2.648 178.734 176.117 -0.053 0.000 1.102 161 I CA 1.217 62.454 61.300 -0.106 0.000 1.385 161 I CB -0.321 37.594 38.000 -0.143 0.000 1.064 161 I HN 0.269 nan 8.210 nan 0.000 0.414 162 R N 0.347 120.817 120.500 -0.049 0.000 2.189 162 R HA -0.078 4.262 4.340 0.000 0.000 0.223 162 R C 0.839 177.143 176.300 0.006 0.000 1.092 162 R CA 0.378 56.466 56.100 -0.019 0.000 0.989 162 R CB -0.446 29.839 30.300 -0.025 0.000 0.876 162 R HN 0.360 nan 8.270 nan 0.000 0.457 163 D N 0.991 121.393 120.400 0.004 0.000 2.488 163 D HA -0.063 4.577 4.640 0.000 0.000 0.238 163 D C 0.135 176.469 176.300 0.057 0.000 1.138 163 D CA 0.391 54.407 54.000 0.025 0.000 0.873 163 D CB 0.610 41.423 40.800 0.021 0.000 1.183 163 D HN 0.024 nan 8.370 nan 0.000 0.458 164 N N 2.614 121.364 118.700 0.083 0.000 2.270 164 N HA 0.048 4.788 4.740 0.000 0.000 0.198 164 N C -0.658 174.987 175.510 0.225 0.000 1.117 164 N CA 0.102 53.259 53.050 0.178 0.000 0.845 164 N CB 0.550 39.121 38.487 0.140 0.000 0.980 164 N HN 0.468 nan 8.380 nan 0.000 0.486 165 D N -0.026 120.447 120.400 0.121 0.000 2.450 165 D HA 0.362 5.002 4.640 0.000 0.000 0.238 165 D C -2.654 173.683 176.300 0.061 0.000 1.020 165 D CA -1.498 52.562 54.000 0.101 0.000 1.010 165 D CB 1.860 42.709 40.800 0.081 0.000 1.342 165 D HN -0.171 nan 8.370 nan 0.000 0.530 166 P HA 0.108 nan 4.420 nan 0.000 0.271 166 P C -0.677 176.636 177.300 0.022 0.000 1.220 166 P CA -0.093 63.023 63.100 0.027 0.000 0.768 166 P CB 0.644 32.357 31.700 0.021 0.000 0.848 167 V N 5.440 125.366 119.914 0.021 0.000 2.531 167 V HA 0.321 4.441 4.120 0.000 0.000 0.301 167 V C 0.066 176.186 176.094 0.043 0.000 1.034 167 V CA -0.694 61.627 62.300 0.034 0.000 0.865 167 V CB 1.842 33.694 31.823 0.049 0.000 0.995 167 V HN 0.359 nan 8.190 nan 0.000 0.424 168 I N 4.711 125.302 120.570 0.036 0.000 2.325 168 I HA 0.352 4.522 4.170 0.000 0.000 0.291 168 I C -0.516 175.656 176.117 0.091 0.000 1.019 168 I CA -0.158 61.162 61.300 0.034 0.000 1.302 168 I CB 0.710 38.692 38.000 -0.031 0.000 1.401 168 I HN 0.545 nan 8.210 nan 0.000 0.485 169 F N 7.646 127.567 119.950 -0.048 0.000 2.325 169 F HA 0.489 5.016 4.527 0.000 0.000 0.369 169 F C -0.586 175.209 175.800 -0.008 0.000 1.095 169 F CA -0.593 57.391 58.000 -0.026 0.000 1.082 169 F CB 0.806 39.793 39.000 -0.022 0.000 1.289 169 F HN 0.251 nan 8.300 nan 0.000 0.462 170 L N 5.990 127.071 121.223 -0.236 0.000 2.264 170 L HA 0.390 4.730 4.340 0.000 0.000 0.289 170 L C -0.479 176.374 176.870 -0.028 0.000 1.044 170 L CA -0.316 54.454 54.840 -0.116 0.000 0.807 170 L CB 1.151 43.009 42.059 -0.335 0.000 1.192 170 L HN 0.508 nan 8.230 nan 0.000 0.425 171 E N 2.703 122.955 120.200 0.086 0.000 2.114 171 E HA 0.210 4.560 4.350 0.000 0.000 0.266 171 E C -0.744 175.627 176.600 -0.382 0.000 0.896 171 E CA -0.654 55.657 56.400 -0.148 0.000 0.750 171 E CB 1.331 30.955 29.700 -0.127 0.000 1.121 171 E HN 0.398 nan 8.360 nan 0.000 0.413 172 H N 4.642 123.374 119.070 -0.564 0.000 2.767 172 H HA 0.073 4.629 4.556 0.000 0.000 0.316 172 H C 1.100 175.910 175.328 -0.863 0.000 1.059 172 H CA 0.179 55.675 56.048 -0.920 0.000 1.461 172 H CB 0.843 30.182 29.762 -0.704 0.000 1.475 172 H HN 0.677 nan 8.280 nan 0.000 0.531 173 L N 3.986 124.698 121.223 -0.853 0.000 2.081 173 L HA -0.227 4.113 4.340 0.000 0.000 0.212 173 L C 2.571 179.331 176.870 -0.183 0.000 1.080 173 L CA 1.523 56.035 54.840 -0.547 0.000 0.754 173 L CB -0.257 41.523 42.059 -0.464 0.000 0.893 173 L HN 0.566 nan 8.230 nan 0.000 0.433 174 K N 0.519 120.951 120.400 0.053 0.000 2.288 174 K HA -0.103 4.217 4.320 0.000 0.000 0.201 174 K C 1.866 178.463 176.600 -0.005 0.000 1.048 174 K CA 0.773 57.094 56.287 0.056 0.000 0.956 174 K CB 0.150 32.693 32.500 0.072 0.000 0.746 174 K HN 0.333 nan 8.250 nan 0.000 0.461 175 L N -0.268 120.924 121.223 -0.052 0.000 2.529 175 L HA 0.007 4.347 4.340 0.000 0.000 0.223 175 L C 1.583 178.478 176.870 0.042 0.000 1.113 175 L CA -0.109 54.713 54.840 -0.029 0.000 0.861 175 L CB -0.281 41.736 42.059 -0.070 0.000 1.012 175 L HN 0.070 nan 8.230 nan 0.000 0.461 176 Y N 1.539 121.824 120.300 -0.026 0.000 2.102 176 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 176 Y C 1.888 177.779 175.900 -0.016 0.000 1.178 176 Y CA 1.359 59.438 58.100 -0.036 0.000 1.146 176 Y CB -0.113 38.294 38.460 -0.089 0.000 0.968 176 Y HN 0.113 nan 8.280 nan 0.000 0.504 177 R N -1.147 119.454 120.500 0.168 0.000 2.615 177 R HA 0.155 4.495 4.340 0.000 0.000 0.448 177 R C 1.538 177.889 176.300 0.086 0.000 1.009 177 R CA 0.653 56.808 56.100 0.091 0.000 1.111 177 R CB 0.284 30.630 30.300 0.077 0.000 1.461 177 R HN 0.202 nan 8.270 nan 0.000 0.587 178 S N 0.504 116.277 115.700 0.121 0.000 2.406 178 S HA -0.006 4.464 4.470 0.000 0.000 0.228 178 S C 0.552 175.294 174.600 0.236 0.000 1.020 178 S CA 0.451 58.729 58.200 0.130 0.000 0.965 178 S CB -0.305 62.942 63.200 0.078 0.000 0.798 178 S HN 0.341 nan 8.310 nan 0.000 0.488 179 F N -0.433 119.497 119.950 -0.033 0.000 2.741 179 F HA 0.744 5.271 4.527 0.000 0.000 0.313 179 F C -1.018 174.790 175.800 0.013 0.000 1.153 179 F CA -1.840 56.150 58.000 -0.018 0.000 0.931 179 F CB 0.913 39.893 39.000 -0.033 0.000 1.335 179 F HN -0.210 nan 8.300 nan 0.000 0.460 180 R N 1.175 121.550 120.500 -0.208 0.000 2.787 180 R HA 0.673 5.013 4.340 0.000 0.000 0.271 180 R C -1.343 174.779 176.300 -0.297 0.000 0.993 180 R CA -1.058 54.864 56.100 -0.296 0.000 0.993 180 R CB 2.126 32.373 30.300 -0.090 0.000 1.155 180 R HN 0.838 nan 8.270 nan 0.000 0.486 181 Q N 1.027 120.686 119.800 -0.235 0.000 2.418 181 Q HA 0.128 4.468 4.340 0.000 0.000 0.282 181 Q C -1.527 174.468 176.000 -0.008 0.000 1.044 181 Q CA -0.786 54.964 55.803 -0.089 0.000 0.813 181 Q CB 2.459 31.129 28.738 -0.114 0.000 1.428 181 Q HN 0.480 nan 8.270 nan 0.000 0.402 182 E N 1.425 121.644 120.200 0.031 0.000 2.351 182 E HA 0.240 4.591 4.350 0.000 0.000 0.266 182 E C -1.652 175.008 176.600 0.100 0.000 1.031 182 E CA 0.225 56.652 56.400 0.045 0.000 0.911 182 E CB 0.710 30.427 29.700 0.027 0.000 0.986 182 E HN 0.284 nan 8.360 nan 0.000 0.446 183 V N 7.875 127.853 119.914 0.106 0.000 2.483 183 V HA 0.366 4.486 4.120 0.000 0.000 0.297 183 V C -2.151 174.019 176.094 0.128 0.000 1.027 183 V CA -2.100 60.303 62.300 0.171 0.000 0.855 183 V CB 1.712 33.631 31.823 0.160 0.000 0.995 183 V HN 0.777 nan 8.190 nan 0.000 0.424 184 P HA 0.243 nan 4.420 nan 0.000 0.266 184 P C 0.056 177.442 177.300 0.143 0.000 1.193 184 P CA 0.539 63.675 63.100 0.059 0.000 0.770 184 P CB 0.425 32.074 31.700 -0.086 0.000 0.836 185 E N 1.194 121.455 120.200 0.102 0.000 2.314 185 E HA 0.556 4.906 4.350 0.000 0.000 0.262 185 E C 0.729 177.399 176.600 0.116 0.000 1.093 185 E CA -0.190 56.270 56.400 0.099 0.000 0.908 185 E CB 0.019 29.757 29.700 0.064 0.000 1.091 185 E HN 0.875 nan 8.360 nan 0.000 0.425 186 G N -0.104 108.753 108.800 0.095 0.000 2.782 186 G HA2 -0.089 3.871 3.960 0.000 0.000 0.228 186 G HA3 -0.089 3.871 3.960 0.000 0.000 0.228 186 G C 0.136 175.101 174.900 0.108 0.000 1.372 186 G CA 0.068 45.219 45.100 0.086 0.000 0.862 186 G HN 1.532 nan 8.290 nan 0.000 0.547 187 E N -0.435 119.810 120.200 0.075 0.000 2.354 187 E HA 0.618 4.968 4.350 0.000 0.000 0.269 187 E C -0.088 176.603 176.600 0.151 0.000 1.036 187 E CA -0.334 56.087 56.400 0.037 0.000 0.876 187 E CB 0.690 30.393 29.700 0.004 0.000 1.009 187 E HN 1.590 nan 8.360 nan 0.000 0.416 188 Y N -0.489 119.790 120.300 -0.035 0.000 2.609 188 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 188 Y C -1.228 174.640 175.900 -0.052 0.000 1.129 188 Y CA -0.907 57.174 58.100 -0.032 0.000 1.040 188 Y CB 1.284 39.728 38.460 -0.027 0.000 1.310 188 Y HN 0.603 nan 8.280 nan 0.000 0.460 189 T N 0.596 115.182 114.554 0.052 0.000 2.908 189 T HA 0.805 5.155 4.350 0.000 0.000 0.290 189 T C -0.941 173.817 174.700 0.097 0.000 1.034 189 T CA -0.712 61.373 62.100 -0.026 0.000 1.010 189 T CB 1.863 70.723 68.868 -0.013 0.000 1.068 189 T HN 0.736 nan 8.240 nan 0.000 0.481 190 I N 2.650 123.253 120.570 0.055 0.000 2.433 190 I HA 0.413 4.583 4.170 0.000 0.000 0.292 190 I C -2.334 173.826 176.117 0.071 0.000 1.001 190 I CA -2.910 58.455 61.300 0.108 0.000 1.119 190 I CB 2.488 40.568 38.000 0.134 0.000 1.289 190 I HN 0.453 nan 8.210 nan 0.000 0.438 191 P HA 0.204 nan 4.420 nan 0.000 0.271 191 P C -0.470 176.862 177.300 0.054 0.000 1.218 191 P CA -0.006 63.126 63.100 0.053 0.000 0.780 191 P CB 0.582 32.311 31.700 0.050 0.000 0.901 192 I N 1.213 121.809 120.570 0.044 0.000 2.529 192 I HA 0.295 4.465 4.170 0.000 0.000 0.284 192 I C 1.484 177.619 176.117 0.030 0.000 1.082 192 I CA 0.642 61.967 61.300 0.042 0.000 1.406 192 I CB -0.042 37.982 38.000 0.039 0.000 1.405 192 I HN 0.712 nan 8.210 nan 0.000 0.548 193 G N 4.017 112.830 108.800 0.023 0.000 2.131 193 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 193 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 193 G C -0.138 174.772 174.900 0.017 0.000 0.990 193 G CA -0.268 44.839 45.100 0.011 0.000 0.671 193 G HN 0.583 nan 8.290 nan 0.000 0.521 194 K N 0.525 120.943 120.400 0.029 0.000 2.535 194 K HA 0.793 5.113 4.320 0.000 0.000 0.253 194 K C 0.502 177.129 176.600 0.045 0.000 0.953 194 K CA 0.290 56.599 56.287 0.037 0.000 0.863 194 K CB 1.069 33.599 32.500 0.049 0.000 1.111 194 K HN 0.753 nan 8.250 nan 0.000 0.431 195 A N 2.995 125.837 122.820 0.037 0.000 2.259 195 A HA 0.565 4.885 4.320 0.000 0.000 0.278 195 A C -0.529 177.086 177.584 0.052 0.000 1.107 195 A CA 0.045 52.108 52.037 0.043 0.000 0.828 195 A CB 0.209 19.228 19.000 0.032 0.000 1.111 195 A HN 0.894 nan 8.150 nan 0.000 0.498 196 D N -1.567 118.866 120.400 0.055 0.000 2.583 196 D HA 0.334 4.974 4.640 0.000 0.000 0.248 196 D C -1.274 175.049 176.300 0.038 0.000 1.209 196 D CA -0.536 53.494 54.000 0.049 0.000 0.848 196 D CB 0.542 41.381 40.800 0.064 0.000 1.431 196 D HN 0.170 nan 8.370 nan 0.000 0.436 197 I N 1.886 122.472 120.570 0.026 0.000 2.301 197 I HA 0.171 4.341 4.170 0.000 0.000 0.292 197 I C 1.241 177.366 176.117 0.012 0.000 1.046 197 I CA -0.504 60.805 61.300 0.016 0.000 1.282 197 I CB 0.920 38.925 38.000 0.008 0.000 1.409 197 I HN 0.341 nan 8.210 nan 0.000 0.484 198 K N 5.061 125.468 120.400 0.012 0.000 2.356 198 K HA 0.158 4.478 4.320 0.000 0.000 0.195 198 K C 0.632 177.226 176.600 -0.009 0.000 1.037 198 K CA 0.337 56.628 56.287 0.007 0.000 1.014 198 K CB 0.604 33.111 32.500 0.012 0.000 0.815 198 K HN 0.510 nan 8.250 nan 0.000 0.507 199 R N 1.043 121.537 120.500 -0.010 0.000 2.603 199 R HA 0.117 4.457 4.340 0.000 0.000 0.280 199 R C -1.356 174.937 176.300 -0.012 0.000 1.185 199 R CA -0.148 55.942 56.100 -0.016 0.000 1.039 199 R CB 1.210 31.495 30.300 -0.025 0.000 1.247 199 R HN -0.057 nan 8.270 nan 0.000 0.413 200 E N 1.463 121.657 120.200 -0.011 0.000 2.373 200 E HA 0.377 4.727 4.350 0.000 0.000 0.267 200 E C -0.162 176.432 176.600 -0.010 0.000 1.032 200 E CA 0.390 56.785 56.400 -0.008 0.000 0.889 200 E CB 1.344 31.040 29.700 -0.008 0.000 0.984 200 E HN 0.717 nan 8.360 nan 0.000 0.425 201 G N 0.973 109.769 108.800 -0.008 0.000 2.660 201 G HA2 0.274 4.234 3.960 0.000 0.000 0.290 201 G HA3 0.274 4.234 3.960 0.000 0.000 0.290 201 G C -0.359 174.538 174.900 -0.005 0.000 1.432 201 G CA -0.588 44.507 45.100 -0.007 0.000 0.807 201 G HN 0.519 nan 8.290 nan 0.000 0.485 202 K N -1.556 118.842 120.400 -0.004 0.000 2.450 202 K HA 0.277 4.597 4.320 0.000 0.000 0.206 202 K C -0.161 176.438 176.600 -0.002 0.000 1.148 202 K CA 0.040 56.325 56.287 -0.003 0.000 1.014 202 K CB 0.913 33.411 32.500 -0.002 0.000 0.966 202 K HN 0.229 nan 8.250 nan 0.000 0.566 203 D N 0.911 121.310 120.400 -0.002 0.000 2.379 203 D HA 0.243 4.883 4.640 0.000 0.000 0.218 203 D C 0.218 176.517 176.300 -0.001 0.000 1.006 203 D CA 0.390 54.390 54.000 -0.000 0.000 0.893 203 D CB 1.208 42.009 40.800 0.001 0.000 1.019 203 D HN 0.200 nan 8.370 nan 0.000 0.503 204 I N 0.270 120.837 120.570 -0.004 0.000 2.775 204 I HA 0.132 4.302 4.170 0.000 0.000 0.295 204 I C -1.319 174.793 176.117 -0.008 0.000 1.287 204 I CA -0.316 60.980 61.300 -0.007 0.000 1.029 204 I CB 2.354 40.349 38.000 -0.008 0.000 1.282 204 I HN -0.315 nan 8.210 nan 0.000 0.426 205 T N 7.635 122.183 114.554 -0.010 0.000 2.743 205 T HA 0.524 4.874 4.350 0.000 0.000 0.293 205 T C -0.140 174.555 174.700 -0.008 0.000 0.945 205 T CA -0.079 62.016 62.100 -0.007 0.000 1.030 205 T CB 0.326 69.190 68.868 -0.007 0.000 0.912 205 T HN 0.253 nan 8.240 nan 0.000 0.483 206 I N 4.717 125.284 120.570 -0.005 0.000 2.354 206 I HA 0.393 4.563 4.170 0.000 0.000 0.286 206 I C -0.256 175.865 176.117 0.008 0.000 1.007 206 I CA -0.662 60.635 61.300 -0.004 0.000 1.167 206 I CB 1.045 39.038 38.000 -0.011 0.000 1.320 206 I HN 0.462 nan 8.210 nan 0.000 0.458 207 I N 6.036 126.617 120.570 0.018 0.000 2.331 207 I HA 0.641 4.811 4.170 0.000 0.000 0.292 207 I C 0.316 176.475 176.117 0.070 0.000 0.998 207 I CA 0.070 61.396 61.300 0.044 0.000 1.267 207 I CB 1.415 39.442 38.000 0.045 0.000 1.386 207 I HN 0.660 nan 8.210 nan 0.000 0.476 208 A N 6.023 128.901 122.820 0.096 0.000 2.593 208 A HA 0.928 5.248 4.320 0.000 0.000 0.290 208 A C -1.646 176.067 177.584 0.214 0.000 1.126 208 A CA -0.484 51.607 52.037 0.091 0.000 0.695 208 A CB 1.724 20.723 19.000 -0.001 0.000 1.290 208 A HN 0.684 nan 8.150 nan 0.000 0.414 209 Y N -2.342 117.965 120.300 0.011 0.000 2.656 209 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 209 Y C 0.556 176.476 175.900 0.033 0.000 1.179 209 Y CA -0.688 57.423 58.100 0.019 0.000 1.050 209 Y CB 0.265 38.734 38.460 0.015 0.000 1.308 209 Y HN 2.448 nan 8.280 nan 0.000 0.456 210 G N 0.998 109.885 108.800 0.145 0.000 2.547 210 G HA2 -0.093 3.867 3.960 0.000 0.000 0.271 210 G HA3 -0.093 3.867 3.960 0.000 0.000 0.271 210 G C 0.996 175.821 174.900 -0.126 0.000 1.209 210 G CA 1.048 46.191 45.100 0.071 0.000 0.959 210 G HN 1.928 nan 8.290 nan 0.000 0.563 211 A N -1.336 121.280 122.820 -0.340 0.000 2.178 211 A HA 0.188 4.508 4.320 0.000 0.000 0.218 211 A C 2.402 179.870 177.584 -0.194 0.000 1.157 211 A CA 2.550 54.332 52.037 -0.424 0.000 0.689 211 A CB -0.342 18.161 19.000 -0.829 0.000 0.787 211 A HN 0.608 nan 8.150 nan 0.000 0.465 212 M N -0.715 118.776 119.600 -0.182 0.000 2.492 212 M HA -0.014 4.466 4.480 0.000 0.000 0.262 212 M C 2.005 178.257 176.300 -0.080 0.000 1.090 212 M CA 0.695 55.915 55.300 -0.133 0.000 1.110 212 M CB -1.153 31.327 32.600 -0.200 0.000 1.407 212 M HN 0.236 nan 8.290 nan 0.000 0.470 213 V N 0.062 119.942 119.914 -0.056 0.000 2.233 213 V HA -0.325 3.795 4.120 0.000 0.000 0.247 213 V C 2.588 178.665 176.094 -0.029 0.000 1.050 213 V CA 2.182 64.470 62.300 -0.020 0.000 1.010 213 V CB -1.106 30.726 31.823 0.015 0.000 0.637 213 V HN 0.514 nan 8.190 nan 0.000 0.444 214 H N 0.211 119.208 119.070 -0.121 0.000 2.353 214 H HA -0.186 4.370 4.556 0.000 0.000 0.298 214 H C 2.314 177.573 175.328 -0.115 0.000 1.103 214 H CA 1.931 57.887 56.048 -0.154 0.000 1.293 214 H CB 0.130 29.773 29.762 -0.198 0.000 1.372 214 H HN 0.425 nan 8.280 nan 0.000 0.501 215 E N 0.320 120.452 120.200 -0.114 0.000 2.153 215 E HA -0.085 4.265 4.350 0.000 0.000 0.194 215 E C 2.416 178.966 176.600 -0.083 0.000 0.988 215 E CA 0.789 57.135 56.400 -0.090 0.000 0.811 215 E CB -0.113 29.602 29.700 0.025 0.000 0.746 215 E HN 0.423 nan 8.360 nan 0.000 0.466 216 S N 0.666 116.314 115.700 -0.087 0.000 2.414 216 S HA 0.043 4.513 4.470 0.000 0.000 0.227 216 S C 2.106 176.651 174.600 -0.091 0.000 1.022 216 S CA 0.288 58.450 58.200 -0.063 0.000 0.958 216 S CB 0.000 63.173 63.200 -0.045 0.000 0.797 216 S HN 0.160 nan 8.310 nan 0.000 0.493 217 L N 1.249 122.383 121.223 -0.148 0.000 2.056 217 L HA -0.059 4.281 4.340 0.000 0.000 0.207 217 L C 2.529 179.273 176.870 -0.210 0.000 1.078 217 L CA 1.167 55.910 54.840 -0.162 0.000 0.749 217 L CB -0.348 41.608 42.059 -0.172 0.000 0.901 217 L HN 0.244 nan 8.230 nan 0.000 0.433 218 K N 0.239 120.435 120.400 -0.340 0.000 2.026 218 K HA -0.193 4.127 4.320 0.000 0.000 0.208 218 K C 2.149 178.655 176.600 -0.158 0.000 1.048 218 K CA 1.396 57.459 56.287 -0.373 0.000 0.929 218 K CB -0.108 32.008 32.500 -0.640 0.000 0.713 218 K HN 0.263 nan 8.250 nan 0.000 0.439 219 A N 1.049 123.859 122.820 -0.018 0.000 1.883 219 A HA -0.153 4.167 4.320 0.000 0.000 0.217 219 A C 2.342 179.933 177.584 0.012 0.000 1.186 219 A CA 2.015 54.100 52.037 0.079 0.000 0.624 219 A CB -0.996 18.046 19.000 0.070 0.000 0.822 219 A HN 0.485 nan 8.150 nan 0.000 0.444 220 A N -0.039 122.764 122.820 -0.029 0.000 1.892 220 A HA 0.031 4.351 4.320 0.000 0.000 0.218 220 A C 2.545 180.109 177.584 -0.034 0.000 1.188 220 A CA 2.602 54.620 52.037 -0.032 0.000 0.631 220 A CB -1.193 17.782 19.000 -0.043 0.000 0.822 220 A HN 1.207 nan 8.150 nan 0.000 0.447 221 A N -0.722 122.064 122.820 -0.057 0.000 1.908 221 A HA -0.183 4.137 4.320 0.000 0.000 0.218 221 A C 1.968 179.532 177.584 -0.032 0.000 1.181 221 A CA 1.839 53.842 52.037 -0.057 0.000 0.627 221 A CB -0.434 18.510 19.000 -0.094 0.000 0.818 221 A HN 0.500 nan 8.150 nan 0.000 0.445 222 E N -0.025 120.167 120.200 -0.013 0.000 2.072 222 E HA -0.096 4.254 4.350 0.000 0.000 0.191 222 E C 2.073 178.684 176.600 0.018 0.000 0.985 222 E CA 0.858 57.271 56.400 0.022 0.000 0.801 222 E CB -0.446 29.308 29.700 0.090 0.000 0.750 222 E HN 0.686 nan 8.360 nan 0.000 0.452 223 L N 0.888 122.119 121.223 0.014 0.000 2.083 223 L HA -0.191 4.149 4.340 0.000 0.000 0.209 223 L C 2.501 179.371 176.870 -0.000 0.000 1.083 223 L CA 1.162 56.006 54.840 0.006 0.000 0.752 223 L CB -0.335 41.726 42.059 0.003 0.000 0.899 223 L HN 0.059 nan 8.230 nan 0.000 0.433 224 E N 0.839 121.035 120.200 -0.006 0.000 2.204 224 E HA -0.194 4.156 4.350 0.000 0.000 0.195 224 E C 1.922 178.518 176.600 -0.007 0.000 0.990 224 E CA 1.255 57.650 56.400 -0.009 0.000 0.821 224 E CB -0.024 29.667 29.700 -0.015 0.000 0.750 224 E HN 0.295 nan 8.360 nan 0.000 0.477 225 K N -0.034 120.363 120.400 -0.005 0.000 2.362 225 K HA -0.058 4.262 4.320 0.000 0.000 0.200 225 K C 1.003 177.603 176.600 0.000 0.000 1.046 225 K CA 1.065 57.350 56.287 -0.002 0.000 0.952 225 K CB 0.093 32.593 32.500 0.000 0.000 0.753 225 K HN 0.200 nan 8.250 nan 0.000 0.466 226 E N -0.624 119.576 120.200 0.001 0.000 2.548 226 E HA 0.089 4.439 4.350 0.000 0.000 0.206 226 E C 0.385 176.985 176.600 0.000 0.000 1.005 226 E CA 0.002 56.403 56.400 0.002 0.000 0.951 226 E CB 1.035 30.737 29.700 0.003 0.000 1.035 226 E HN 0.391 nan 8.360 nan 0.000 0.470 227 G N 1.691 110.491 108.800 -0.001 0.000 2.159 227 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 227 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 227 G C 0.213 175.112 174.900 -0.001 0.000 0.977 227 G CA -0.031 45.069 45.100 -0.001 0.000 0.652 227 G HN 0.266 nan 8.290 nan 0.000 0.531 228 I N 1.841 122.411 120.570 -0.001 0.000 2.304 228 I HA 0.420 4.590 4.170 0.000 0.000 0.291 228 I C 0.654 176.769 176.117 -0.003 0.000 1.018 228 I CA -0.302 60.998 61.300 -0.001 0.000 1.260 228 I CB 1.793 39.794 38.000 0.001 0.000 1.390 228 I HN 0.119 nan 8.210 nan 0.000 0.475 229 S N 6.272 121.970 115.700 -0.004 0.000 2.415 229 S HA 0.631 5.101 4.470 0.000 0.000 0.313 229 S C -0.051 174.544 174.600 -0.007 0.000 1.067 229 S CA -0.628 57.568 58.200 -0.006 0.000 1.099 229 S CB 0.278 63.475 63.200 -0.006 0.000 0.991 229 S HN 0.655 nan 8.310 nan 0.000 0.491 230 A N 4.179 126.993 122.820 -0.010 0.000 2.301 230 A HA 0.524 4.844 4.320 0.000 0.000 0.298 230 A C 0.001 177.578 177.584 -0.012 0.000 1.185 230 A CA -0.687 51.344 52.037 -0.011 0.000 0.830 230 A CB 0.433 19.425 19.000 -0.013 0.000 1.112 230 A HN 0.871 nan 8.150 nan 0.000 0.508 231 E N 2.309 122.503 120.200 -0.009 0.000 2.167 231 E HA 0.450 4.800 4.350 0.000 0.000 0.284 231 E C -1.222 175.374 176.600 -0.007 0.000 1.016 231 E CA -0.361 56.035 56.400 -0.008 0.000 0.817 231 E CB 0.912 30.610 29.700 -0.004 0.000 1.080 231 E HN 0.361 nan 8.360 nan 0.000 0.397 232 V N 5.862 125.771 119.914 -0.008 0.000 2.350 232 V HA 0.204 4.324 4.120 0.000 0.000 0.276 232 V C -0.332 175.766 176.094 0.007 0.000 1.028 232 V CA -0.734 61.563 62.300 -0.005 0.000 0.860 232 V CB 1.378 33.191 31.823 -0.016 0.000 0.990 232 V HN 0.520 nan 8.190 nan 0.000 0.453 233 V N 4.235 124.158 119.914 0.016 0.000 2.350 233 V HA 0.315 4.435 4.120 0.000 0.000 0.276 233 V C -0.078 176.043 176.094 0.045 0.000 1.028 233 V CA -0.522 61.794 62.300 0.027 0.000 0.860 233 V CB 1.683 33.521 31.823 0.025 0.000 0.990 233 V HN 0.868 nan 8.190 nan 0.000 0.453 234 D N 4.278 124.709 120.400 0.052 0.000 2.347 234 D HA 0.274 4.914 4.640 0.000 0.000 0.235 234 D C 1.034 177.379 176.300 0.076 0.000 1.149 234 D CA -0.162 53.883 54.000 0.075 0.000 0.850 234 D CB 1.376 42.222 40.800 0.077 0.000 1.061 234 D HN 0.396 nan 8.370 nan 0.000 0.487 235 L N 3.960 125.236 121.223 0.089 0.000 2.079 235 L HA -0.210 4.130 4.340 0.000 0.000 0.210 235 L C 2.045 178.935 176.870 0.033 0.000 1.081 235 L CA 0.819 55.687 54.840 0.046 0.000 0.752 235 L CB -0.286 41.777 42.059 0.006 0.000 0.896 235 L HN 0.584 nan 8.230 nan 0.000 0.433 236 R N -2.258 118.275 120.500 0.055 0.000 1.706 236 R HA -0.197 4.143 4.340 0.000 0.000 0.091 236 R C 0.364 176.664 176.300 -0.000 0.000 0.932 236 R CA 1.984 58.110 56.100 0.045 0.000 1.944 236 R CB -1.862 28.478 30.300 0.068 0.000 0.506 236 R HN 0.325 nan 8.270 nan 0.000 0.707 237 T N 0.701 115.243 114.554 -0.019 0.000 2.792 237 T HA 0.427 4.777 4.350 0.000 0.000 0.280 237 T C 1.022 175.659 174.700 -0.105 0.000 0.990 237 T CA -0.009 62.061 62.100 -0.049 0.000 0.960 237 T CB 2.465 71.323 68.868 -0.017 0.000 0.939 237 T HN 0.262 nan 8.240 nan 0.000 0.439 238 V N 0.528 120.341 119.914 -0.170 0.000 3.590 238 V HA 0.402 4.522 4.120 0.000 0.000 0.265 238 V C 0.280 176.272 176.094 -0.171 0.000 1.239 238 V CA 0.315 62.463 62.300 -0.253 0.000 1.117 238 V CB -0.100 31.443 31.823 -0.468 0.000 0.818 238 V HN 0.664 nan 8.190 nan 0.000 0.451 239 Q N 1.801 121.530 119.800 -0.118 0.000 2.406 239 Q HA 0.495 4.835 4.340 0.000 0.000 0.244 239 Q C -3.197 172.772 176.000 -0.051 0.000 0.884 239 Q CA -1.535 54.220 55.803 -0.081 0.000 0.813 239 Q CB 2.802 31.491 28.738 -0.081 0.000 1.368 239 Q HN 0.317 nan 8.270 nan 0.000 0.439 240 P HA 0.209 nan 4.420 nan 0.000 0.282 240 P C -0.479 176.797 177.300 -0.041 0.000 1.249 240 P CA -0.355 62.724 63.100 -0.035 0.000 0.806 240 P CB 1.122 32.811 31.700 -0.019 0.000 0.984 241 L N 1.720 122.916 121.223 -0.045 0.000 2.461 241 L HA 0.119 4.459 4.340 0.000 0.000 0.272 241 L C 1.153 178.011 176.870 -0.021 0.000 1.197 241 L CA 0.055 54.870 54.840 -0.041 0.000 0.836 241 L CB -0.174 41.860 42.059 -0.042 0.000 1.105 241 L HN 0.356 nan 8.230 nan 0.000 0.477 242 D N 2.559 122.951 120.400 -0.013 0.000 2.517 242 D HA 0.092 4.732 4.640 0.000 0.000 0.220 242 D C 1.171 177.470 176.300 -0.001 0.000 1.158 242 D CA -0.246 53.753 54.000 -0.001 0.000 0.992 242 D CB 0.466 41.271 40.800 0.008 0.000 1.058 242 D HN 0.261 nan 8.370 nan 0.000 0.516 243 I N 2.050 122.617 120.570 -0.004 0.000 2.118 243 I HA -0.248 3.922 4.170 0.000 0.000 0.241 243 I C 2.155 178.272 176.117 -0.000 0.000 1.070 243 I CA 1.171 62.468 61.300 -0.004 0.000 1.327 243 I CB -0.909 37.089 38.000 -0.005 0.000 1.034 243 I HN 0.553 nan 8.210 nan 0.000 0.405 244 E N 0.724 120.925 120.200 0.003 0.000 2.065 244 E HA -0.260 4.091 4.350 0.000 0.000 0.201 244 E C 2.072 178.676 176.600 0.006 0.000 1.016 244 E CA 2.649 59.052 56.400 0.005 0.000 0.818 244 E CB -0.001 29.703 29.700 0.007 0.000 0.749 244 E HN 0.436 nan 8.360 nan 0.000 0.453 245 T N 0.964 115.523 114.554 0.008 0.000 2.788 245 T HA -0.130 4.220 4.350 0.000 0.000 0.268 245 T C 1.908 176.613 174.700 0.008 0.000 1.044 245 T CA 1.415 63.521 62.100 0.010 0.000 1.139 245 T CB -0.183 68.694 68.868 0.016 0.000 0.867 245 T HN 0.193 nan 8.240 nan 0.000 0.454 246 I N 0.545 121.118 120.570 0.006 0.000 2.163 246 I HA -0.120 4.051 4.170 0.000 0.000 0.240 246 I C 2.182 178.299 176.117 0.000 0.000 1.081 246 I CA 0.880 62.183 61.300 0.004 0.000 1.353 246 I CB -0.274 37.727 38.000 0.001 0.000 1.054 246 I HN 0.156 nan 8.210 nan 0.000 0.407 247 I N 0.958 121.527 120.570 -0.001 0.000 2.179 247 I HA -0.186 3.984 4.170 0.000 0.000 0.242 247 I C 2.736 178.852 176.117 -0.001 0.000 1.088 247 I CA 1.765 63.063 61.300 -0.003 0.000 1.357 247 I CB -2.149 35.849 38.000 -0.003 0.000 1.051 247 I HN 0.254 nan 8.210 nan 0.000 0.409 248 G N 0.011 108.812 108.800 0.001 0.000 2.505 248 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 248 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 248 G C 1.903 176.804 174.900 0.001 0.000 1.145 248 G CA 1.405 46.506 45.100 0.002 0.000 0.761 248 G HN 0.442 nan 8.290 nan 0.000 0.571 249 S N -0.592 115.109 115.700 0.001 0.000 2.368 249 S HA -0.067 4.403 4.470 0.000 0.000 0.224 249 S C 2.491 177.090 174.600 -0.002 0.000 1.029 249 S CA 1.478 59.679 58.200 0.001 0.000 0.988 249 S CB -0.260 62.941 63.200 0.002 0.000 0.838 249 S HN 0.123 nan 8.310 nan 0.000 0.462 250 V N 1.746 121.658 119.914 -0.004 0.000 2.427 250 V HA -0.073 4.047 4.120 0.000 0.000 0.248 250 V C 2.422 178.512 176.094 -0.007 0.000 1.051 250 V CA 1.817 64.112 62.300 -0.008 0.000 1.048 250 V CB -0.739 31.077 31.823 -0.011 0.000 0.666 250 V HN 0.515 nan 8.190 nan 0.000 0.456 251 E N 0.018 120.215 120.200 -0.005 0.000 2.153 251 E HA -0.272 4.078 4.350 0.000 0.000 0.194 251 E C 2.259 178.858 176.600 -0.002 0.000 0.988 251 E CA 1.367 57.765 56.400 -0.003 0.000 0.811 251 E CB -0.084 29.615 29.700 -0.002 0.000 0.746 251 E HN 0.546 nan 8.360 nan 0.000 0.466 252 K N 0.288 120.687 120.400 -0.002 0.000 2.062 252 K HA -0.111 4.209 4.320 0.000 0.000 0.205 252 K C 2.222 178.821 176.600 -0.001 0.000 1.051 252 K CA 1.795 58.081 56.287 -0.001 0.000 0.941 252 K CB 0.046 32.546 32.500 -0.001 0.000 0.719 252 K HN 0.160 nan 8.250 nan 0.000 0.440 253 T N -3.990 110.562 114.554 -0.003 0.000 3.031 253 T HA 0.195 4.545 4.350 0.000 0.000 0.254 253 T C 1.521 176.220 174.700 -0.003 0.000 1.060 253 T CA 0.739 62.838 62.100 -0.003 0.000 1.135 253 T CB 0.211 69.077 68.868 -0.004 0.000 0.896 253 T HN 0.404 nan 8.240 nan 0.000 0.472 254 G N 1.596 110.393 108.800 -0.005 0.000 2.179 254 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 254 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 254 G C 0.150 175.042 174.900 -0.014 0.000 0.977 254 G CA 0.135 45.232 45.100 -0.006 0.000 0.641 254 G HN 0.774 nan 8.290 nan 0.000 0.533 255 R N -0.287 120.203 120.500 -0.016 0.000 2.673 255 R HA 0.777 5.117 4.340 0.000 0.000 0.281 255 R C -0.499 175.784 176.300 -0.028 0.000 0.991 255 R CA -0.008 56.075 56.100 -0.027 0.000 0.896 255 R CB 2.231 32.521 30.300 -0.017 0.000 1.201 255 R HN 0.921 nan 8.270 nan 0.000 0.457 256 A N 2.870 125.666 122.820 -0.041 0.000 2.547 256 A HA 0.701 5.021 4.320 0.000 0.000 0.297 256 A C -1.011 176.549 177.584 -0.041 0.000 1.056 256 A CA -0.796 51.221 52.037 -0.033 0.000 0.688 256 A CB 1.228 20.211 19.000 -0.028 0.000 1.282 256 A HN 0.766 nan 8.150 nan 0.000 0.400 257 I N -0.934 119.619 120.570 -0.029 0.000 2.892 257 I HA 0.917 5.087 4.170 0.000 0.000 0.306 257 I C -1.259 174.851 176.117 -0.013 0.000 1.078 257 I CA -1.243 60.041 61.300 -0.028 0.000 1.032 257 I CB 2.228 40.210 38.000 -0.031 0.000 1.229 257 I HN 0.285 nan 8.210 nan 0.000 0.435 258 V N 4.469 124.379 119.914 -0.008 0.000 2.540 258 V HA 0.513 4.633 4.120 0.000 0.000 0.302 258 V C -0.187 175.912 176.094 0.008 0.000 1.035 258 V CA -0.633 61.677 62.300 0.018 0.000 0.873 258 V CB 1.683 33.526 31.823 0.033 0.000 0.992 258 V HN 0.578 nan 8.190 nan 0.000 0.428 259 V N 5.611 125.530 119.914 0.007 0.000 2.409 259 V HA 0.617 4.737 4.120 0.000 0.000 0.291 259 V C -0.250 175.778 176.094 -0.109 0.000 1.020 259 V CA -0.462 61.810 62.300 -0.046 0.000 0.848 259 V CB 1.470 33.258 31.823 -0.058 0.000 0.990 259 V HN 1.058 nan 8.190 nan 0.000 0.430 260 Q N 2.354 122.079 119.800 -0.125 0.000 2.456 260 Q HA 0.573 4.913 4.340 0.000 0.000 0.283 260 Q C 0.210 176.120 176.000 -0.151 0.000 1.084 260 Q CA -0.770 54.892 55.803 -0.234 0.000 0.801 260 Q CB 2.670 31.377 28.738 -0.051 0.000 1.434 260 Q HN 0.556 nan 8.270 nan 0.000 0.419 261 E N 0.616 120.739 120.200 -0.128 0.000 2.250 261 E HA 0.111 4.461 4.350 0.000 0.000 0.192 261 E C 0.165 176.808 176.600 0.073 0.000 0.986 261 E CA 0.527 56.928 56.400 0.002 0.000 0.849 261 E CB 0.254 30.010 29.700 0.094 0.000 0.797 261 E HN 0.676 nan 8.360 nan 0.000 0.482 262 A N 1.143 124.025 122.820 0.104 0.000 2.429 262 A HA 0.062 4.382 4.320 0.000 0.000 0.242 262 A C -0.109 177.513 177.584 0.065 0.000 1.088 262 A CA -0.253 51.880 52.037 0.159 0.000 0.784 262 A CB 0.230 19.329 19.000 0.165 0.000 1.038 262 A HN 0.185 nan 8.150 nan 0.000 0.501 263 Q N -0.231 119.638 119.800 0.115 0.000 2.386 263 Q HA 0.129 4.469 4.340 0.000 0.000 0.282 263 Q C 1.412 177.422 176.000 0.017 0.000 1.050 263 Q CA 0.547 56.374 55.803 0.040 0.000 0.918 263 Q CB 0.309 29.139 28.738 0.153 0.000 1.266 263 Q HN 0.734 nan 8.270 nan 0.000 0.423 264 R N 1.745 122.227 120.500 -0.030 0.000 2.133 264 R HA -0.291 4.049 4.340 0.000 0.000 0.247 264 R C 1.591 177.899 176.300 0.013 0.000 1.151 264 R CA 2.220 58.309 56.100 -0.018 0.000 0.971 264 R CB 0.065 30.342 30.300 -0.037 0.000 0.866 264 R HN 0.844 nan 8.270 nan 0.000 0.447 265 Q N -1.051 118.766 119.800 0.029 0.000 2.444 265 Q HA 0.172 4.512 4.340 0.000 0.000 0.206 265 Q C 0.202 176.231 176.000 0.050 0.000 0.948 265 Q CA 0.459 56.284 55.803 0.037 0.000 0.946 265 Q CB 0.499 29.262 28.738 0.042 0.000 1.027 265 Q HN 0.298 nan 8.270 nan 0.000 0.513 266 A N 0.191 123.049 122.820 0.063 0.000 2.793 266 A HA 0.806 5.126 4.320 0.000 0.000 0.236 266 A C 0.572 178.203 177.584 0.079 0.000 1.242 266 A CA -0.079 52.004 52.037 0.076 0.000 0.885 266 A CB 0.172 19.235 19.000 0.106 0.000 1.436 266 A HN 0.542 nan 8.150 nan 0.000 0.483 267 G N -1.374 107.482 108.800 0.093 0.000 2.641 267 G HA2 -0.021 3.940 3.960 0.000 0.000 0.254 267 G HA3 -0.021 3.940 3.960 0.000 0.000 0.254 267 G C 0.295 175.239 174.900 0.072 0.000 1.315 267 G CA 1.078 46.255 45.100 0.128 0.000 0.907 267 G HN 2.136 nan 8.290 nan 0.000 0.572 268 I N -3.158 117.459 120.570 0.079 0.000 4.154 268 I HA 0.705 4.875 4.170 0.000 0.000 0.334 268 I C 2.241 178.371 176.117 0.021 0.000 1.371 268 I CA 1.243 62.535 61.300 -0.013 0.000 1.110 268 I CB 0.288 38.195 38.000 -0.155 0.000 1.085 268 I HN 0.976 nan 8.210 nan 0.000 0.398 269 A N 1.762 124.632 122.820 0.085 0.000 1.940 269 A HA 0.009 4.329 4.320 0.000 0.000 0.219 269 A C 2.566 180.166 177.584 0.028 0.000 1.176 269 A CA 1.969 54.050 52.037 0.074 0.000 0.631 269 A CB -0.931 18.116 19.000 0.080 0.000 0.814 269 A HN 0.581 nan 8.150 nan 0.000 0.446 270 A N 0.285 123.116 122.820 0.018 0.000 1.908 270 A HA -0.233 4.087 4.320 0.000 0.000 0.218 270 A C 1.958 179.539 177.584 -0.004 0.000 1.181 270 A CA 1.849 53.889 52.037 0.004 0.000 0.627 270 A CB -0.676 18.326 19.000 0.004 0.000 0.818 270 A HN 0.555 nan 8.150 nan 0.000 0.445 271 N N 0.229 118.924 118.700 -0.008 0.000 2.061 271 N HA -0.150 4.590 4.740 0.000 0.000 0.193 271 N C 1.772 177.271 175.510 -0.018 0.000 1.030 271 N CA 1.820 54.858 53.050 -0.019 0.000 0.856 271 N CB -0.651 37.816 38.487 -0.033 0.000 1.023 271 N HN 0.290 nan 8.380 nan 0.000 0.424 272 V N 0.878 120.783 119.914 -0.015 0.000 2.295 272 V HA -0.162 3.958 4.120 0.000 0.000 0.246 272 V C 2.515 178.603 176.094 -0.010 0.000 1.049 272 V CA 1.167 63.460 62.300 -0.011 0.000 1.024 272 V CB -0.641 31.183 31.823 0.002 0.000 0.648 272 V HN 0.054 nan 8.190 nan 0.000 0.447 273 V N 0.509 120.418 119.914 -0.009 0.000 2.332 273 V HA -0.301 3.819 4.120 0.000 0.000 0.248 273 V C 2.730 178.813 176.094 -0.018 0.000 1.055 273 V CA 2.206 64.496 62.300 -0.016 0.000 1.038 273 V CB -1.196 30.616 31.823 -0.018 0.000 0.651 273 V HN 0.572 nan 8.190 nan 0.000 0.450 274 A N -0.781 122.030 122.820 -0.015 0.000 1.969 274 A HA -0.175 4.145 4.320 0.000 0.000 0.218 274 A C 2.207 179.783 177.584 -0.014 0.000 1.169 274 A CA 1.482 53.510 52.037 -0.015 0.000 0.635 274 A CB -0.350 18.643 19.000 -0.013 0.000 0.810 274 A HN 0.532 nan 8.150 nan 0.000 0.445 275 E N 0.022 120.213 120.200 -0.015 0.000 2.106 275 E HA -0.111 4.239 4.350 0.000 0.000 0.192 275 E C 1.986 178.578 176.600 -0.013 0.000 0.984 275 E CA 0.986 57.378 56.400 -0.014 0.000 0.806 275 E CB -0.337 29.354 29.700 -0.015 0.000 0.750 275 E HN 0.741 nan 8.360 nan 0.000 0.458 276 I N 1.299 121.860 120.570 -0.015 0.000 2.252 276 I HA -0.259 3.911 4.170 0.000 0.000 0.245 276 I C 1.911 178.017 176.117 -0.018 0.000 1.102 276 I CA 0.899 62.189 61.300 -0.017 0.000 1.385 276 I CB -0.328 37.660 38.000 -0.020 0.000 1.064 276 I HN 0.024 nan 8.210 nan 0.000 0.414 277 N N 0.731 119.419 118.700 -0.021 0.000 2.149 277 N HA -0.235 4.506 4.740 0.000 0.000 0.188 277 N C 1.770 177.271 175.510 -0.014 0.000 1.019 277 N CA 1.211 54.249 53.050 -0.020 0.000 0.857 277 N CB -0.122 38.352 38.487 -0.021 0.000 0.997 277 N HN 0.341 nan 8.380 nan 0.000 0.426 278 E N -0.044 120.149 120.200 -0.012 0.000 2.106 278 E HA -0.049 4.301 4.350 0.000 0.000 0.192 278 E C 1.314 177.909 176.600 -0.008 0.000 0.984 278 E CA 0.935 57.330 56.400 -0.009 0.000 0.806 278 E CB 0.220 29.915 29.700 -0.009 0.000 0.750 278 E HN 0.296 nan 8.360 nan 0.000 0.458 279 R N -1.795 118.699 120.500 -0.009 0.000 2.419 279 R HA 0.315 4.655 4.340 0.000 0.000 0.235 279 R C 0.466 176.762 176.300 -0.007 0.000 0.899 279 R CA 0.584 56.680 56.100 -0.007 0.000 1.048 279 R CB 1.319 31.616 30.300 -0.006 0.000 1.182 279 R HN -0.019 nan 8.270 nan 0.000 0.544 280 A N 0.250 123.064 122.820 -0.009 0.000 2.524 280 A HA 0.231 4.551 4.320 0.000 0.000 0.267 280 A C 0.875 178.452 177.584 -0.012 0.000 0.881 280 A CA -0.418 51.614 52.037 -0.009 0.000 1.077 280 A CB -0.077 18.917 19.000 -0.010 0.000 1.220 280 A HN 0.197 nan 8.150 nan 0.000 0.488 281 I N -0.298 120.264 120.570 -0.012 0.000 2.454 281 I HA -0.175 3.995 4.170 0.000 0.000 0.254 281 I C 1.654 177.765 176.117 -0.009 0.000 1.156 281 I CA 1.266 62.557 61.300 -0.014 0.000 1.433 281 I CB 0.145 38.137 38.000 -0.013 0.000 1.082 281 I HN 0.473 nan 8.210 nan 0.000 0.432 282 L N -0.255 120.965 121.223 -0.005 0.000 2.456 282 L HA -0.102 4.238 4.340 0.000 0.000 0.224 282 L C 2.011 178.880 176.870 -0.001 0.000 1.148 282 L CA 0.572 55.411 54.840 -0.001 0.000 0.825 282 L CB -0.314 41.745 42.059 0.000 0.000 0.937 282 L HN 0.131 nan 8.230 nan 0.000 0.450 283 S N -0.675 115.022 115.700 -0.004 0.000 2.535 283 S HA 0.235 4.705 4.470 0.000 0.000 0.214 283 S C 0.710 175.307 174.600 -0.006 0.000 0.980 283 S CA -0.199 57.999 58.200 -0.004 0.000 0.907 283 S CB 0.126 63.323 63.200 -0.005 0.000 0.790 283 S HN 0.159 nan 8.310 nan 0.000 0.510 284 L N 2.477 123.693 121.223 -0.012 0.000 2.319 284 L HA 0.239 4.579 4.340 0.000 0.000 0.280 284 L C 1.184 178.049 176.870 -0.009 0.000 1.099 284 L CA -0.269 54.557 54.840 -0.023 0.000 0.828 284 L CB 0.625 42.657 42.059 -0.045 0.000 1.150 284 L HN 0.059 nan 8.230 nan 0.000 0.442 285 E N 2.590 122.787 120.200 -0.005 0.000 2.442 285 E HA 0.230 4.580 4.350 0.000 0.000 0.195 285 E C 0.159 176.784 176.600 0.041 0.000 1.030 285 E CA 0.157 56.576 56.400 0.032 0.000 0.869 285 E CB 0.813 30.536 29.700 0.038 0.000 0.857 285 E HN 0.670 nan 8.360 nan 0.000 0.505 286 A N 1.506 124.273 122.820 -0.087 0.000 2.601 286 A HA 0.522 4.842 4.320 0.000 0.000 0.291 286 A C -2.783 174.557 177.584 -0.408 0.000 1.075 286 A CA -1.246 50.579 52.037 -0.353 0.000 0.671 286 A CB 1.142 19.975 19.000 -0.279 0.000 1.277 286 A HN -0.173 nan 8.150 nan 0.000 0.417 287 P HA 0.348 nan 4.420 nan 0.000 0.272 287 P C -0.460 176.693 177.300 -0.245 0.000 1.223 287 P CA -0.048 62.831 63.100 -0.369 0.000 0.784 287 P CB 0.723 32.185 31.700 -0.396 0.000 0.923 288 V N 3.663 123.488 119.914 -0.150 0.000 2.387 288 V HA 0.108 4.228 4.120 0.000 0.000 0.260 288 V C 0.825 176.866 176.094 -0.088 0.000 1.054 288 V CA -0.056 62.184 62.300 -0.100 0.000 0.967 288 V CB -0.426 31.358 31.823 -0.066 0.000 1.036 288 V HN 0.343 nan 8.190 nan 0.000 0.481 289 L N 5.485 126.657 121.223 -0.084 0.000 2.399 289 L HA 0.623 4.963 4.340 0.000 0.000 0.265 289 L C 0.433 177.276 176.870 -0.045 0.000 1.089 289 L CA -0.695 54.106 54.840 -0.064 0.000 0.802 289 L CB 1.069 43.090 42.059 -0.063 0.000 1.180 289 L HN 0.494 nan 8.230 nan 0.000 0.454 290 R N 0.325 120.802 120.500 -0.039 0.000 2.589 290 R HA 0.592 4.932 4.340 0.000 0.000 0.293 290 R C -1.291 174.982 176.300 -0.045 0.000 0.963 290 R CA -0.738 55.342 56.100 -0.033 0.000 0.905 290 R CB 2.283 32.569 30.300 -0.024 0.000 1.144 290 R HN 0.279 nan 8.270 nan 0.000 0.459 291 V N 2.564 122.449 119.914 -0.049 0.000 2.370 291 V HA 0.738 4.858 4.120 0.000 0.000 0.283 291 V C -0.249 175.795 176.094 -0.082 0.000 1.023 291 V CA -0.265 61.992 62.300 -0.071 0.000 0.857 291 V CB 1.207 32.987 31.823 -0.072 0.000 0.985 291 V HN 0.974 nan 8.190 nan 0.000 0.443 292 A N 4.138 126.891 122.820 -0.112 0.000 2.602 292 A HA 0.954 5.274 4.320 0.000 0.000 0.290 292 A C -0.277 177.162 177.584 -0.241 0.000 1.114 292 A CA -0.209 51.748 52.037 -0.134 0.000 0.683 292 A CB 1.309 20.257 19.000 -0.085 0.000 1.281 292 A HN 1.284 nan 8.150 nan 0.000 0.416 293 A N 0.660 123.275 122.820 -0.342 0.000 2.366 293 A HA 0.657 4.977 4.320 0.000 0.000 0.249 293 A C -2.452 174.787 177.584 -0.575 0.000 1.084 293 A CA -1.026 50.579 52.037 -0.720 0.000 0.794 293 A CB -0.760 17.511 19.000 -1.214 0.000 1.034 293 A HN 0.504 nan 8.150 nan 0.000 0.491 294 P HA 0.093 nan 4.420 nan 0.000 0.270 294 P C -0.701 176.563 177.300 -0.060 0.000 1.223 294 P CA -0.096 62.816 63.100 -0.314 0.000 0.785 294 P CB 0.362 31.911 31.700 -0.252 0.000 0.923 295 D N 0.739 121.161 120.400 0.036 0.000 2.934 295 D HA 0.064 4.704 4.640 0.000 0.000 0.237 295 D C 0.525 176.932 176.300 0.179 0.000 1.158 295 D CA 0.525 54.589 54.000 0.107 0.000 0.971 295 D CB -0.661 40.175 40.800 0.061 0.000 1.123 295 D HN 0.352 nan 8.370 nan 0.000 0.467 296 T N -3.966 110.781 114.554 0.321 0.000 2.926 296 T HA 0.466 4.816 4.350 0.000 0.000 0.289 296 T C 0.364 175.220 174.700 0.260 0.000 1.054 296 T CA -0.827 61.446 62.100 0.288 0.000 1.015 296 T CB 1.472 70.539 68.868 0.331 0.000 1.167 296 T HN -0.173 nan 8.240 nan 0.000 0.526 297 V N 1.691 121.667 119.914 0.103 0.000 2.901 297 V HA 0.058 4.178 4.120 0.000 0.000 0.307 297 V C 0.277 176.261 176.094 -0.184 0.000 1.084 297 V CA -0.303 62.002 62.300 0.008 0.000 1.184 297 V CB -0.464 31.329 31.823 -0.050 0.000 0.941 297 V HN 0.845 nan 8.190 nan 0.000 0.493 298 Y N 7.119 127.223 120.300 -0.326 0.000 2.721 298 Y HA 0.116 4.666 4.550 0.000 0.000 0.329 298 Y C -1.434 174.011 175.900 -0.759 0.000 1.211 298 Y CA -1.476 56.222 58.100 -0.669 0.000 1.512 298 Y CB 0.383 38.643 38.460 -0.333 0.000 1.249 298 Y HN 0.497 nan 8.280 nan 0.000 0.549 299 P HA -0.022 nan 4.420 nan 0.000 0.271 299 P C -0.796 176.280 177.300 -0.374 0.000 1.218 299 P CA 0.054 62.654 63.100 -0.834 0.000 0.780 299 P CB 0.395 31.524 31.700 -0.951 0.000 0.901 300 F N 1.112 120.946 119.950 -0.193 0.000 2.623 300 F HA -0.061 4.466 4.527 0.000 0.000 0.386 300 F C 2.168 177.931 175.800 -0.062 0.000 1.068 300 F CA 0.704 58.657 58.000 -0.079 0.000 1.265 300 F CB -0.472 38.493 39.000 -0.059 0.000 1.026 300 F HN 0.466 nan 8.300 nan 0.000 0.568 301 A N 2.968 125.870 122.820 0.136 0.000 1.942 301 A HA -0.400 3.920 4.320 0.000 0.000 0.227 301 A C 2.209 179.839 177.584 0.077 0.000 1.445 301 A CA 3.040 55.134 52.037 0.096 0.000 0.704 301 A CB -1.593 17.457 19.000 0.084 0.000 0.841 301 A HN 0.887 nan 8.150 nan 0.000 0.495 302 Q N -1.973 117.877 119.800 0.084 0.000 2.291 302 Q HA 0.318 4.658 4.340 0.000 0.000 0.205 302 Q C 2.255 178.285 176.000 0.049 0.000 0.970 302 Q CA 2.174 58.010 55.803 0.056 0.000 0.876 302 Q CB -1.051 27.712 28.738 0.041 0.000 0.935 302 Q HN 1.493 nan 8.270 nan 0.000 0.455 303 A N -0.089 122.761 122.820 0.051 0.000 2.218 303 A HA 0.090 4.410 4.320 0.000 0.000 0.209 303 A C 1.835 179.443 177.584 0.040 0.000 1.168 303 A CA 0.716 52.780 52.037 0.044 0.000 0.804 303 A CB -0.004 19.025 19.000 0.047 0.000 0.834 303 A HN 0.660 nan 8.150 nan 0.000 0.482 304 E N 0.601 120.805 120.200 0.006 0.000 2.086 304 E HA -0.276 4.074 4.350 0.000 0.000 0.205 304 E C 2.353 179.015 176.600 0.102 0.000 1.027 304 E CA 2.097 58.501 56.400 0.007 0.000 0.830 304 E CB -0.141 29.589 29.700 0.050 0.000 0.751 304 E HN 0.782 nan 8.360 nan 0.000 0.456 305 S N 0.340 116.093 115.700 0.089 0.000 2.382 305 S HA -0.144 4.326 4.470 0.000 0.000 0.228 305 S C 2.232 176.883 174.600 0.084 0.000 1.027 305 S CA 1.617 59.869 58.200 0.087 0.000 0.991 305 S CB -0.613 62.629 63.200 0.069 0.000 0.823 305 S HN 0.245 nan 8.310 nan 0.000 0.469 306 V N -3.027 116.942 119.914 0.092 0.000 2.871 306 V HA 0.191 4.311 4.120 0.000 0.000 0.256 306 V C 1.978 178.143 176.094 0.118 0.000 1.082 306 V CA 0.892 63.241 62.300 0.082 0.000 1.105 306 V CB -1.260 30.605 31.823 0.071 0.000 0.713 306 V HN 0.674 nan 8.190 nan 0.000 0.473 307 W N 0.779 122.043 121.300 -0.060 0.000 2.580 307 W HA 0.381 5.041 4.660 0.000 0.000 0.287 307 W C 0.868 177.337 176.519 -0.084 0.000 1.175 307 W CA -0.082 57.213 57.345 -0.083 0.000 1.409 307 W CB 0.161 29.544 29.460 -0.129 0.000 1.101 307 W HN 0.093 nan 8.180 nan 0.000 0.558 308 L N 3.710 125.080 121.223 0.245 0.000 2.540 308 L HA 0.058 4.398 4.340 0.000 0.000 0.276 308 L C -1.668 175.177 176.870 -0.042 0.000 1.212 308 L CA -1.568 53.336 54.840 0.106 0.000 0.893 308 L CB -0.282 41.895 42.059 0.198 0.000 1.138 308 L HN -0.182 nan 8.230 nan 0.000 0.491 309 P HA 0.041 nan 4.420 nan 0.000 0.267 309 P C -1.221 176.052 177.300 -0.045 0.000 1.200 309 P CA -0.064 62.970 63.100 -0.110 0.000 0.772 309 P CB 0.527 32.152 31.700 -0.125 0.000 0.855 310 N N 0.410 119.077 118.700 -0.056 0.000 3.316 310 N HA 0.245 4.985 4.740 0.000 0.000 0.300 310 N C 0.555 176.053 175.510 -0.021 0.000 1.567 310 N CA -0.892 52.164 53.050 0.010 0.000 0.821 310 N CB -0.273 38.246 38.487 0.053 0.000 1.748 310 N HN 0.225 nan 8.380 nan 0.000 0.603 311 F N -0.477 119.434 119.950 -0.065 0.000 2.202 311 F HA 0.186 4.713 4.527 0.000 0.000 0.301 311 F C 1.501 177.262 175.800 -0.064 0.000 1.082 311 F CA 1.011 58.962 58.000 -0.082 0.000 1.313 311 F CB -0.506 38.430 39.000 -0.107 0.000 1.024 311 F HN 0.373 nan 8.300 nan 0.000 0.495 312 K N 0.579 120.407 120.400 -0.952 0.000 2.097 312 K HA -0.149 4.171 4.320 0.000 0.000 0.206 312 K C 1.740 178.156 176.600 -0.306 0.000 1.049 312 K CA 1.630 57.508 56.287 -0.682 0.000 0.933 312 K CB -0.410 31.667 32.500 -0.706 0.000 0.717 312 K HN 0.377 nan 8.250 nan 0.000 0.442 313 D N 0.488 120.744 120.400 -0.239 0.000 2.117 313 D HA -0.122 4.518 4.640 0.000 0.000 0.198 313 D C 2.034 178.270 176.300 -0.108 0.000 0.982 313 D CA 1.041 54.951 54.000 -0.150 0.000 0.828 313 D CB -0.137 40.581 40.800 -0.137 0.000 0.967 313 D HN -0.030 nan 8.370 nan 0.000 0.464 314 V N 1.893 121.753 119.914 -0.090 0.000 2.295 314 V HA -0.234 3.886 4.120 0.000 0.000 0.246 314 V C 2.640 178.709 176.094 -0.042 0.000 1.049 314 V CA 1.144 63.414 62.300 -0.051 0.000 1.024 314 V CB -0.469 31.340 31.823 -0.022 0.000 0.648 314 V HN 0.160 nan 8.190 nan 0.000 0.447 315 I N 0.171 120.714 120.570 -0.045 0.000 2.118 315 I HA -0.348 3.822 4.170 0.000 0.000 0.241 315 I C 2.678 178.770 176.117 -0.042 0.000 1.070 315 I CA 2.431 63.712 61.300 -0.032 0.000 1.327 315 I CB -0.430 37.548 38.000 -0.035 0.000 1.034 315 I HN 0.454 nan 8.210 nan 0.000 0.405 316 E N 0.511 120.672 120.200 -0.065 0.000 2.051 316 E HA -0.216 4.134 4.350 0.000 0.000 0.192 316 E C 2.032 178.609 176.600 -0.038 0.000 0.991 316 E CA 2.076 58.444 56.400 -0.054 0.000 0.799 316 E CB 0.045 29.702 29.700 -0.072 0.000 0.748 316 E HN 0.420 nan 8.360 nan 0.000 0.449 317 T N 0.439 114.967 114.554 -0.043 0.000 2.857 317 T HA -0.022 4.328 4.350 0.000 0.000 0.266 317 T C 1.860 176.546 174.700 -0.023 0.000 1.048 317 T CA 0.988 63.068 62.100 -0.034 0.000 1.139 317 T CB -0.244 68.598 68.868 -0.044 0.000 0.874 317 T HN 0.339 nan 8.240 nan 0.000 0.455 318 A N 2.041 124.847 122.820 -0.023 0.000 1.908 318 A HA -0.144 4.176 4.320 0.000 0.000 0.218 318 A C 2.247 179.829 177.584 -0.003 0.000 1.181 318 A CA 1.613 53.641 52.037 -0.014 0.000 0.627 318 A CB -0.457 18.535 19.000 -0.013 0.000 0.818 318 A HN 0.449 nan 8.150 nan 0.000 0.445 319 K N -0.463 119.935 120.400 -0.003 0.000 2.147 319 K HA -0.097 4.223 4.320 0.000 0.000 0.205 319 K C 2.131 178.744 176.600 0.021 0.000 1.049 319 K CA 1.326 57.617 56.287 0.006 0.000 0.936 319 K CB -0.094 32.405 32.500 -0.001 0.000 0.722 319 K HN 0.408 nan 8.250 nan 0.000 0.446 320 K N 0.740 121.152 120.400 0.020 0.000 2.097 320 K HA -0.098 4.222 4.320 0.000 0.000 0.205 320 K C 1.904 178.554 176.600 0.082 0.000 1.050 320 K CA 0.995 57.311 56.287 0.047 0.000 0.938 320 K CB 0.121 32.641 32.500 0.032 0.000 0.718 320 K HN -0.045 nan 8.250 nan 0.000 0.442 321 V N 1.241 121.178 119.914 0.038 0.000 2.453 321 V HA -0.243 3.877 4.120 0.000 0.000 0.247 321 V C 2.339 178.473 176.094 0.066 0.000 1.048 321 V CA 1.195 63.510 62.300 0.025 0.000 1.049 321 V CB -0.271 31.533 31.823 -0.031 0.000 0.672 321 V HN 0.337 nan 8.190 nan 0.000 0.457 322 M N 0.097 119.726 119.600 0.049 0.000 2.117 322 M HA -0.099 4.381 4.480 0.000 0.000 0.262 322 M C 1.722 178.065 176.300 0.072 0.000 1.065 322 M CA 1.493 56.823 55.300 0.049 0.000 1.114 322 M CB -1.422 31.194 32.600 0.027 0.000 1.361 322 M HN 0.348 nan 8.290 nan 0.000 0.408 323 N N -0.501 118.245 118.700 0.077 0.000 2.383 323 N HA 0.031 4.771 4.740 0.000 0.000 0.192 323 N C 0.333 175.897 175.510 0.089 0.000 1.141 323 N CA -0.089 52.998 53.050 0.063 0.000 0.851 323 N CB 0.123 38.631 38.487 0.035 0.000 0.976 323 N HN 0.178 nan 8.380 nan 0.000 0.465 324 F N 0.000 119.944 119.950 -0.010 0.000 2.286 324 F HA 0.000 4.527 4.527 0.000 0.000 0.279 324 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 324 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574