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 3pu8_1_A DATA FIRST_RESID 83 DATA SEQUENCE QNGSQLFIKE LRSRTFPSAE DVVARVPGSQ LTLGYMEEHG FTEPILVPKK DATA SEQUENCE DGLGLAVPAP TFYVSDVENY VGPERSVDVT DVTKQKDCKM KLKEFVDYYY DATA SEQUENCE STNRKRVLNV TNLEFSDTRM SSFVEPPDIV KKLSWVENYW PDDALLAKPK DATA SEQUENCE VTKYCLICVK DSYTDFHIDS GGASAWYHVL KGEKTFYLIR PASANISLYE DATA SEQUENCE RWRSASNHSE MFFADQVDKC YKCIVKQGQT LFIPSGWIYA TLTPVDCLAF DATA SEQUENCE AGHFLHSLSV EMQMRAYEVE RRLKLGSLTQ FPNFETACWY MGKHLLEAFK DATA SEQUENCE GSHKSGKQLP PHLVQGAKIL NGAFRSWTKK QALAEHEDEL PEHFKPSQLI DATA SEQUENCE KDLAKEIRLS ENA 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 83 Q HA 0.000 nan 4.340 nan 0.000 0.214 83 Q C 0.000 175.844 176.000 -0.260 0.000 1.003 83 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 83 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 84 N N 0.971 119.434 118.700 -0.396 0.000 2.411 84 N HA 0.403 5.139 4.740 -0.007 0.000 0.265 84 N C 1.415 176.469 175.510 -0.760 0.000 1.266 84 N CA 2.136 54.587 53.050 -0.999 0.000 0.889 84 N CB 1.043 39.268 38.487 -0.437 0.000 1.069 84 N HN 1.893 nan 8.380 nan 0.000 0.476 85 G N 0.474 108.626 108.800 -1.080 0.000 2.213 85 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.226 85 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.226 85 G C 0.354 175.212 174.900 -0.071 0.000 0.992 85 G CA 0.314 45.247 45.100 -0.278 0.000 0.632 85 G HN 0.848 nan 8.290 nan 0.000 0.511 86 S N -0.439 115.206 115.700 -0.091 0.000 2.596 86 S HA 0.567 5.033 4.470 -0.007 0.000 0.260 86 S C 1.641 176.289 174.600 0.081 0.000 1.336 86 S CA 1.233 59.441 58.200 0.013 0.000 0.993 86 S CB 1.096 64.299 63.200 0.006 0.000 0.923 86 S HN 1.771 nan 8.310 nan 0.000 0.567 87 Q N 0.383 120.216 119.800 0.055 0.000 2.050 87 Q HA 0.035 4.371 4.340 -0.007 0.000 0.202 87 Q C 2.915 178.940 176.000 0.043 0.000 0.980 87 Q CA 2.544 58.377 55.803 0.049 0.000 0.840 87 Q CB -2.035 26.721 28.738 0.031 0.000 0.898 87 Q HN 1.508 nan 8.270 nan 0.000 0.424 88 L N -0.780 120.468 121.223 0.041 0.000 2.083 88 L HA 0.103 4.439 4.340 -0.007 0.000 0.209 88 L C 2.657 179.534 176.870 0.012 0.000 1.083 88 L CA 2.475 57.326 54.840 0.019 0.000 0.752 88 L CB -1.557 40.513 42.059 0.019 0.000 0.899 88 L HN 0.694 nan 8.230 nan 0.000 0.433 89 F N 0.148 120.030 119.950 -0.114 0.000 2.010 89 F HA -0.196 4.326 4.527 -0.007 0.000 0.296 89 F C 2.387 178.068 175.800 -0.197 0.000 1.146 89 F CA 2.280 60.170 58.000 -0.183 0.000 1.181 89 F CB -0.215 38.655 39.000 -0.216 0.000 0.965 89 F HN 0.151 nan 8.300 nan 0.000 0.480 90 I N 1.485 122.044 120.570 -0.018 0.000 2.145 90 I HA -0.370 3.796 4.170 -0.007 0.000 0.244 90 I C 2.706 178.738 176.117 -0.142 0.000 1.075 90 I CA 2.242 63.481 61.300 -0.102 0.000 1.332 90 I CB -2.260 35.776 38.000 0.059 0.000 1.033 90 I HN 0.351 nan 8.210 nan 0.000 0.410 91 K N 0.847 121.195 120.400 -0.087 0.000 2.026 91 K HA -0.195 4.120 4.320 -0.007 0.000 0.208 91 K C 2.316 178.844 176.600 -0.121 0.000 1.048 91 K CA 2.016 58.259 56.287 -0.073 0.000 0.929 91 K CB -1.568 30.907 32.500 -0.042 0.000 0.713 91 K HN 0.568 nan 8.250 nan 0.000 0.439 92 E N 0.673 120.759 120.200 -0.189 0.000 2.051 92 E HA -0.019 4.327 4.350 -0.007 0.000 0.192 92 E C 2.094 178.524 176.600 -0.284 0.000 0.991 92 E CA 1.490 57.752 56.400 -0.231 0.000 0.799 92 E CB -0.751 28.783 29.700 -0.276 0.000 0.748 92 E HN 0.502 nan 8.360 nan 0.000 0.449 93 L N 0.649 121.605 121.223 -0.445 0.000 2.012 93 L HA -0.096 4.239 4.340 -0.007 0.000 0.210 93 L C 2.491 179.318 176.870 -0.072 0.000 1.073 93 L CA 2.295 56.902 54.840 -0.388 0.000 0.748 93 L CB -0.401 41.265 42.059 -0.655 0.000 0.891 93 L HN 0.267 nan 8.230 nan 0.000 0.431 94 R N -0.720 119.746 120.500 -0.058 0.000 2.152 94 R HA -0.079 4.257 4.340 -0.007 0.000 0.232 94 R C 1.928 178.260 176.300 0.053 0.000 1.117 94 R CA 1.296 57.420 56.100 0.041 0.000 0.981 94 R CB -0.428 29.886 30.300 0.023 0.000 0.870 94 R HN 0.625 nan 8.270 nan 0.000 0.451 95 S N 0.081 115.780 115.700 -0.000 0.000 2.614 95 S HA 0.113 4.579 4.470 -0.007 0.000 0.230 95 S C 0.440 175.034 174.600 -0.011 0.000 0.952 95 S CA -0.647 57.552 58.200 -0.003 0.000 0.949 95 S CB 0.159 63.340 63.200 -0.033 0.000 0.786 95 S HN 0.110 nan 8.310 nan 0.000 0.478 96 R N 0.663 121.180 120.500 0.028 0.000 2.598 96 R HA 0.493 4.829 4.340 -0.007 0.000 0.279 96 R C -1.048 175.239 176.300 -0.021 0.000 0.984 96 R CA -0.282 55.787 56.100 -0.051 0.000 0.999 96 R CB 1.079 31.306 30.300 -0.121 0.000 1.114 96 R HN 0.154 nan 8.270 nan 0.000 0.493 97 T N 4.014 118.432 114.554 -0.227 0.000 2.744 97 T HA 0.428 4.774 4.350 -0.007 0.000 0.291 97 T C -1.042 173.441 174.700 -0.361 0.000 0.957 97 T CA -0.038 61.978 62.100 -0.140 0.000 1.002 97 T CB 0.208 69.019 68.868 -0.095 0.000 0.919 97 T HN 0.290 nan 8.240 nan 0.000 0.468 98 F N 3.358 123.378 119.950 0.117 0.000 2.563 98 F HA 0.486 5.009 4.527 -0.008 0.000 0.316 98 F C -1.881 173.987 175.800 0.114 0.000 1.076 98 F CA -2.558 55.521 58.000 0.132 0.000 0.921 98 F CB 1.174 40.316 39.000 0.237 0.000 1.209 98 F HN 0.336 nan 8.300 nan 0.000 0.462 99 P HA 0.017 nan 4.420 nan 0.000 0.266 99 P C -0.310 177.188 177.300 0.330 0.000 1.195 99 P CA -0.085 63.159 63.100 0.240 0.000 0.768 99 P CB 1.060 32.871 31.700 0.186 0.000 0.838 100 S N 1.579 117.437 115.700 0.264 0.000 2.572 100 S HA 0.252 4.718 4.470 -0.007 0.000 0.279 100 S C 1.418 176.171 174.600 0.254 0.000 1.341 100 S CA 0.003 58.335 58.200 0.220 0.000 1.043 100 S CB 0.117 63.401 63.200 0.139 0.000 0.887 100 S HN 0.502 nan 8.310 nan 0.000 0.516 101 A N 2.923 125.843 122.820 0.166 0.000 2.235 101 A HA 0.114 4.430 4.320 -0.007 0.000 0.208 101 A C 1.740 179.303 177.584 -0.035 0.000 1.172 101 A CA 1.114 53.186 52.037 0.059 0.000 0.786 101 A CB -0.735 18.284 19.000 0.031 0.000 0.804 101 A HN 1.006 nan 8.150 nan 0.000 0.479 102 E N 1.598 121.806 120.200 0.014 0.000 2.114 102 E HA -0.264 4.082 4.350 -0.007 0.000 0.199 102 E C 1.062 177.645 176.600 -0.028 0.000 1.008 102 E CA 2.043 58.443 56.400 -0.001 0.000 0.810 102 E CB -0.186 29.531 29.700 0.029 0.000 0.739 102 E HN 0.741 nan 8.360 nan 0.000 0.456 103 D N -1.185 119.194 120.400 -0.034 0.000 2.363 103 D HA -0.062 4.574 4.640 -0.007 0.000 0.220 103 D C 1.430 177.664 176.300 -0.111 0.000 0.994 103 D CA 0.401 54.375 54.000 -0.044 0.000 0.890 103 D CB 0.375 41.178 40.800 0.005 0.000 0.906 103 D HN 0.177 nan 8.370 nan 0.000 0.530 104 V N -0.327 119.464 119.914 -0.205 0.000 3.250 104 V HA 0.105 4.221 4.120 -0.007 0.000 0.240 104 V C 0.358 176.346 176.094 -0.178 0.000 1.275 104 V CA 0.038 62.191 62.300 -0.244 0.000 1.206 104 V CB 1.176 32.660 31.823 -0.565 0.000 0.976 104 V HN -0.003 nan 8.190 nan 0.000 0.467 105 V N 2.301 122.109 119.914 -0.176 0.000 2.385 105 V HA 0.672 4.788 4.120 -0.007 0.000 0.269 105 V C 0.393 176.430 176.094 -0.095 0.000 1.043 105 V CA -0.478 61.731 62.300 -0.152 0.000 0.906 105 V CB 0.757 32.486 31.823 -0.158 0.000 0.995 105 V HN 0.349 nan 8.190 nan 0.000 0.467 106 A N 6.426 129.199 122.820 -0.078 0.000 2.401 106 A HA 0.565 4.881 4.320 -0.007 0.000 0.259 106 A C 0.378 177.921 177.584 -0.068 0.000 1.103 106 A CA -0.436 51.567 52.037 -0.058 0.000 0.789 106 A CB 0.205 19.180 19.000 -0.042 0.000 1.035 106 A HN 0.859 nan 8.150 nan 0.000 0.491 107 R N 1.445 121.911 120.500 -0.057 0.000 2.221 107 R HA 0.526 4.862 4.340 -0.007 0.000 0.327 107 R C -1.247 175.003 176.300 -0.084 0.000 1.033 107 R CA -0.329 55.736 56.100 -0.059 0.000 0.887 107 R CB 1.277 31.554 30.300 -0.038 0.000 1.057 107 R HN 0.403 nan 8.270 nan 0.000 0.455 108 V N 4.905 124.747 119.914 -0.121 0.000 2.760 108 V HA 0.359 4.475 4.120 -0.007 0.000 0.309 108 V C -2.197 173.800 176.094 -0.161 0.000 1.077 108 V CA -2.242 59.945 62.300 -0.188 0.000 0.910 108 V CB 2.344 33.943 31.823 -0.374 0.000 1.008 108 V HN 0.694 nan 8.190 nan 0.000 0.424 109 P HA 0.153 nan 4.420 nan 0.000 0.271 109 P C 1.036 178.245 177.300 -0.151 0.000 1.218 109 P CA 0.142 63.174 63.100 -0.112 0.000 0.780 109 P CB 1.081 32.729 31.700 -0.087 0.000 0.901 110 G N 2.344 111.076 108.800 -0.114 0.000 2.469 110 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.219 110 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.219 110 G C 1.517 176.319 174.900 -0.163 0.000 1.150 110 G CA 1.230 46.251 45.100 -0.131 0.000 0.763 110 G HN 0.604 nan 8.290 nan 0.000 0.561 111 S N 0.148 115.770 115.700 -0.129 0.000 2.474 111 S HA -0.073 4.392 4.470 -0.007 0.000 0.235 111 S C 2.007 176.525 174.600 -0.136 0.000 0.997 111 S CA 1.354 59.483 58.200 -0.119 0.000 0.949 111 S CB -0.130 63.020 63.200 -0.085 0.000 0.766 111 S HN 0.525 nan 8.310 nan 0.000 0.517 112 Q N 0.658 120.352 119.800 -0.178 0.000 2.354 112 Q HA 0.288 4.624 4.340 -0.007 0.000 0.203 112 Q C 0.683 176.502 176.000 -0.302 0.000 0.933 112 Q CA 0.144 55.832 55.803 -0.192 0.000 0.901 112 Q CB -0.242 28.378 28.738 -0.196 0.000 1.007 112 Q HN 0.528 nan 8.270 nan 0.000 0.495 113 L N 3.861 124.837 121.223 -0.412 0.000 2.451 113 L HA 0.058 4.394 4.340 -0.007 0.000 0.272 113 L C 0.486 177.168 176.870 -0.314 0.000 1.258 113 L CA 0.058 54.590 54.840 -0.514 0.000 1.132 113 L CB -0.712 40.975 42.059 -0.621 0.000 1.361 113 L HN 0.157 nan 8.230 nan 0.000 0.438 114 T N -2.349 112.104 114.554 -0.170 0.000 2.919 114 T HA 0.283 4.629 4.350 -0.007 0.000 0.282 114 T C 0.875 175.541 174.700 -0.057 0.000 1.020 114 T CA -0.883 61.156 62.100 -0.101 0.000 0.994 114 T CB 1.850 70.691 68.868 -0.045 0.000 1.180 114 T HN 0.171 nan 8.240 nan 0.000 0.566 115 L N 1.301 122.496 121.223 -0.047 0.000 2.083 115 L HA 0.171 4.507 4.340 -0.007 0.000 0.209 115 L C 2.579 179.459 176.870 0.017 0.000 1.083 115 L CA 2.454 57.283 54.840 -0.019 0.000 0.752 115 L CB -1.247 40.808 42.059 -0.006 0.000 0.899 115 L HN 0.996 nan 8.230 nan 0.000 0.433 116 G N -1.640 107.176 108.800 0.026 0.000 2.480 116 G HA2 -0.405 3.551 3.960 -0.007 0.000 0.216 116 G HA3 -0.405 3.551 3.960 -0.007 0.000 0.216 116 G C 1.586 176.524 174.900 0.062 0.000 1.200 116 G CA 1.061 46.183 45.100 0.035 0.000 0.782 116 G HN 0.500 nan 8.290 nan 0.000 0.554 117 Y N 0.673 120.962 120.300 -0.018 0.000 2.069 117 Y HA -0.268 4.278 4.550 -0.006 0.000 0.278 117 Y C 2.951 178.891 175.900 0.067 0.000 1.175 117 Y CA 2.369 60.494 58.100 0.040 0.000 1.134 117 Y CB -0.067 38.359 38.460 -0.057 0.000 0.965 117 Y HN 0.091 nan 8.280 nan 0.000 0.498 118 M N 0.347 120.051 119.600 0.173 0.000 2.080 118 M HA -0.228 4.248 4.480 -0.007 0.000 0.260 118 M C 2.016 178.321 176.300 0.008 0.000 1.068 118 M CA 1.805 57.139 55.300 0.058 0.000 1.109 118 M CB -1.255 31.317 32.600 -0.047 0.000 1.342 118 M HN 0.418 nan 8.290 nan 0.000 0.405 119 E N 0.031 120.227 120.200 -0.007 0.000 2.110 119 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 119 E C 2.214 178.761 176.600 -0.088 0.000 0.988 119 E CA 1.553 57.929 56.400 -0.039 0.000 0.804 119 E CB -0.199 29.499 29.700 -0.003 0.000 0.745 119 E HN 0.708 nan 8.360 nan 0.000 0.458 120 E N 1.358 121.480 120.200 -0.129 0.000 2.017 120 E HA -0.214 4.132 4.350 -0.007 0.000 0.193 120 E C 1.629 178.009 176.600 -0.367 0.000 0.997 120 E CA 1.901 58.137 56.400 -0.272 0.000 0.804 120 E CB -0.969 28.503 29.700 -0.380 0.000 0.757 120 E HN 0.459 nan 8.360 nan 0.000 0.448 121 H N -1.823 117.079 119.070 -0.281 0.000 2.544 121 H HA 0.411 4.963 4.556 -0.007 0.000 0.269 121 H C 1.794 177.080 175.328 -0.071 0.000 0.970 121 H CA 0.784 56.699 56.048 -0.221 0.000 1.219 121 H CB 0.973 30.510 29.762 -0.376 0.000 1.421 121 H HN 0.637 nan 8.280 nan 0.000 0.555 122 G N 0.427 109.261 108.800 0.057 0.000 2.159 122 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.256 122 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.256 122 G C 0.298 175.337 174.900 0.231 0.000 0.977 122 G CA 0.035 45.188 45.100 0.088 0.000 0.652 122 G HN 0.439 nan 8.290 nan 0.000 0.531 123 F N 0.456 120.435 119.950 0.048 0.000 2.866 123 F HA -0.260 4.264 4.527 -0.005 0.000 0.254 123 F C 1.539 177.406 175.800 0.111 0.000 1.009 123 F CA 2.054 60.087 58.000 0.055 0.000 0.907 123 F CB -1.647 37.346 39.000 -0.011 0.000 0.859 123 F HN 0.901 nan 8.300 nan 0.000 0.842 124 T N -2.689 112.012 114.554 0.245 0.000 3.014 124 T HA 0.283 4.629 4.350 -0.007 0.000 0.250 124 T C 0.479 175.345 174.700 0.276 0.000 1.060 124 T CA 0.490 62.714 62.100 0.206 0.000 1.040 124 T CB 0.532 69.513 68.868 0.189 0.000 0.971 124 T HN 0.518 nan 8.240 nan 0.000 0.497 125 E N 1.612 121.908 120.200 0.160 0.000 2.312 125 E HA 0.454 4.800 4.350 -0.007 0.000 0.267 125 E C -3.035 173.457 176.600 -0.180 0.000 0.894 125 E CA -2.887 53.495 56.400 -0.031 0.000 0.773 125 E CB 2.085 31.812 29.700 0.045 0.000 1.241 125 E HN 0.067 nan 8.360 nan 0.000 0.432 126 P HA 0.118 nan 4.420 nan 0.000 0.270 126 P C -0.710 176.522 177.300 -0.113 0.000 1.223 126 P CA 0.222 63.117 63.100 -0.341 0.000 0.785 126 P CB 0.542 31.896 31.700 -0.576 0.000 0.923 127 I N 1.734 122.310 120.570 0.010 0.000 2.447 127 I HA 0.305 4.470 4.170 -0.007 0.000 0.287 127 I C -0.571 175.582 176.117 0.060 0.000 1.023 127 I CA -0.941 60.359 61.300 0.001 0.000 1.083 127 I CB 1.753 39.708 38.000 -0.074 0.000 1.245 127 I HN 0.135 nan 8.210 nan 0.000 0.434 128 L N 8.189 129.405 121.223 -0.012 0.000 2.272 128 L HA 0.521 4.857 4.340 -0.007 0.000 0.289 128 L C -0.739 176.144 176.870 0.021 0.000 1.032 128 L CA -0.251 54.592 54.840 0.005 0.000 0.810 128 L CB 1.478 43.511 42.059 -0.043 0.000 1.205 128 L HN 0.342 nan 8.230 nan 0.000 0.422 129 V N 8.535 128.500 119.914 0.086 0.000 2.275 129 V HA 0.300 4.416 4.120 -0.007 0.000 0.272 129 V C -1.631 174.497 176.094 0.056 0.000 1.028 129 V CA -1.024 61.315 62.300 0.064 0.000 0.810 129 V CB 0.889 32.798 31.823 0.144 0.000 1.043 129 V HN 0.737 nan 8.190 nan 0.000 0.453 130 P HA -0.099 nan 4.420 nan 0.000 0.216 130 P C 0.157 177.480 177.300 0.038 0.000 1.150 130 P CA 1.364 64.477 63.100 0.022 0.000 0.843 130 P CB 0.272 31.975 31.700 0.006 0.000 0.787 131 K N -1.108 119.314 120.400 0.035 0.000 2.375 131 K HA 0.233 4.548 4.320 -0.007 0.000 0.249 131 K C 0.796 177.424 176.600 0.046 0.000 0.942 131 K CA -0.742 55.571 56.287 0.043 0.000 0.806 131 K CB 1.786 34.296 32.500 0.018 0.000 1.227 131 K HN -0.160 nan 8.250 nan 0.000 0.430 132 K N 0.101 120.535 120.400 0.057 0.000 2.418 132 K HA 0.015 4.331 4.320 -0.007 0.000 0.195 132 K C -0.578 176.006 176.600 -0.027 0.000 1.035 132 K CA 0.317 56.619 56.287 0.025 0.000 1.003 132 K CB 0.080 32.583 32.500 0.005 0.000 0.793 132 K HN 0.428 nan 8.250 nan 0.000 0.494 133 D N 1.824 122.209 120.400 -0.025 0.000 2.658 133 D HA 0.017 4.653 4.640 -0.007 0.000 0.230 133 D C 1.167 177.431 176.300 -0.060 0.000 1.118 133 D CA 1.785 55.760 54.000 -0.043 0.000 0.848 133 D CB 0.581 41.361 40.800 -0.034 0.000 1.160 133 D HN 0.489 nan 8.370 nan 0.000 0.497 134 G N 1.645 110.400 108.800 -0.075 0.000 2.217 134 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.246 134 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.246 134 G C 1.014 175.846 174.900 -0.113 0.000 0.990 134 G CA 0.195 45.241 45.100 -0.090 0.000 0.627 134 G HN 0.502 nan 8.290 nan 0.000 0.522 135 L N 0.573 121.729 121.223 -0.112 0.000 2.341 135 L HA 0.335 4.671 4.340 -0.007 0.000 0.214 135 L C 2.387 179.154 176.870 -0.171 0.000 1.115 135 L CA 1.085 55.846 54.840 -0.132 0.000 0.820 135 L CB -0.307 41.699 42.059 -0.089 0.000 0.944 135 L HN 1.088 nan 8.230 nan 0.000 0.452 136 G N 0.986 109.690 108.800 -0.160 0.000 2.155 136 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.257 136 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.257 136 G C 0.065 174.830 174.900 -0.224 0.000 0.983 136 G CA 0.289 45.284 45.100 -0.176 0.000 0.676 136 G HN 0.220 nan 8.290 nan 0.000 0.528 137 L N 1.138 122.213 121.223 -0.248 0.000 2.410 137 L HA 0.695 5.031 4.340 -0.007 0.000 0.273 137 L C 0.547 177.251 176.870 -0.277 0.000 1.144 137 L CA 0.121 54.764 54.840 -0.328 0.000 0.863 137 L CB 0.675 42.520 42.059 -0.356 0.000 1.140 137 L HN 0.801 nan 8.230 nan 0.000 0.463 138 A N 6.326 128.980 122.820 -0.276 0.000 2.258 138 A HA 0.720 5.036 4.320 -0.007 0.000 0.316 138 A C -0.748 176.681 177.584 -0.258 0.000 1.279 138 A CA -0.124 51.778 52.037 -0.225 0.000 0.876 138 A CB 0.708 19.601 19.000 -0.179 0.000 1.170 138 A HN 1.027 nan 8.150 nan 0.000 0.520 139 V N 0.288 120.046 119.914 -0.260 0.000 3.078 139 V HA 0.810 4.926 4.120 -0.007 0.000 0.311 139 V C -2.747 173.183 176.094 -0.274 0.000 1.138 139 V CA -2.163 59.947 62.300 -0.315 0.000 1.007 139 V CB 1.498 33.163 31.823 -0.265 0.000 1.045 139 V HN 0.730 nan 8.190 nan 0.000 0.432 140 P HA 0.405 nan 4.420 nan 0.000 0.272 140 P C -0.065 177.136 177.300 -0.166 0.000 1.240 140 P CA 0.071 62.933 63.100 -0.397 0.000 0.791 140 P CB 0.710 31.864 31.700 -0.910 0.000 0.978 141 A N 2.282 125.038 122.820 -0.106 0.000 2.448 141 A HA 0.249 4.565 4.320 -0.007 0.000 0.239 141 A C -1.316 176.275 177.584 0.012 0.000 1.080 141 A CA -0.829 51.192 52.037 -0.028 0.000 0.779 141 A CB -1.186 17.797 19.000 -0.028 0.000 1.026 141 A HN 0.393 nan 8.150 nan 0.000 0.499 142 P HA -0.071 nan 4.420 nan 0.000 0.228 142 P C 0.933 178.181 177.300 -0.087 0.000 1.151 142 P CA 1.625 64.743 63.100 0.032 0.000 0.770 142 P CB -0.224 31.510 31.700 0.056 0.000 0.786 143 T N -4.126 110.348 114.554 -0.134 0.000 3.434 143 T HA 0.106 4.452 4.350 -0.007 0.000 0.249 143 T C -0.095 174.230 174.700 -0.625 0.000 1.050 143 T CA -0.329 61.553 62.100 -0.362 0.000 0.952 143 T CB -1.358 67.450 68.868 -0.099 0.000 1.046 143 T HN -0.104 nan 8.240 nan 0.000 0.590 144 F N 2.410 121.974 119.950 -0.644 0.000 2.411 144 F HA 0.606 5.129 4.527 -0.007 0.000 0.352 144 F C -0.959 174.558 175.800 -0.472 0.000 1.123 144 F CA -1.799 55.925 58.000 -0.460 0.000 1.044 144 F CB 0.900 39.787 39.000 -0.188 0.000 1.135 144 F HN 0.069 nan 8.300 nan 0.000 0.461 145 Y N 3.596 123.745 120.300 -0.252 0.000 2.650 145 Y HA 0.390 4.936 4.550 -0.007 0.000 0.331 145 Y C 0.928 176.737 175.900 -0.152 0.000 1.082 145 Y CA -1.069 56.980 58.100 -0.086 0.000 1.171 145 Y CB 0.318 38.787 38.460 0.015 0.000 1.326 145 Y HN 0.276 nan 8.280 nan 0.000 0.513 146 V N 0.214 120.218 119.914 0.150 0.000 2.392 146 V HA -0.290 3.826 4.120 -0.007 0.000 0.249 146 V C 2.009 178.163 176.094 0.100 0.000 1.059 146 V CA 2.548 64.846 62.300 -0.004 0.000 1.051 146 V CB -1.042 30.563 31.823 -0.363 0.000 0.658 146 V HN 0.941 nan 8.190 nan 0.000 0.455 147 S N -0.187 115.664 115.700 0.252 0.000 2.383 147 S HA -0.258 4.208 4.470 -0.007 0.000 0.229 147 S C 1.634 176.213 174.600 -0.035 0.000 1.030 147 S CA 1.688 59.964 58.200 0.126 0.000 1.002 147 S CB -0.541 62.664 63.200 0.007 0.000 0.829 147 S HN 0.664 nan 8.310 nan 0.000 0.467 148 D N 1.413 121.719 120.400 -0.157 0.000 2.149 148 D HA -0.007 4.629 4.640 -0.007 0.000 0.201 148 D C 2.159 178.351 176.300 -0.180 0.000 0.972 148 D CA 1.008 54.800 54.000 -0.347 0.000 0.835 148 D CB -0.333 39.926 40.800 -0.900 0.000 0.966 148 D HN 0.328 nan 8.370 nan 0.000 0.476 149 V N 1.711 121.552 119.914 -0.122 0.000 2.282 149 V HA -0.258 3.858 4.120 -0.007 0.000 0.249 149 V C 2.544 178.705 176.094 0.111 0.000 1.057 149 V CA 1.823 64.197 62.300 0.124 0.000 1.032 149 V CB -0.503 31.383 31.823 0.106 0.000 0.645 149 V HN 0.234 nan 8.190 nan 0.000 0.447 150 E N 0.247 120.481 120.200 0.057 0.000 2.085 150 E HA -0.273 4.073 4.350 -0.007 0.000 0.194 150 E C 2.047 178.655 176.600 0.014 0.000 0.994 150 E CA 1.661 58.095 56.400 0.057 0.000 0.801 150 E CB -0.094 29.643 29.700 0.062 0.000 0.743 150 E HN 0.626 nan 8.360 nan 0.000 0.453 151 N N -0.368 118.285 118.700 -0.078 0.000 2.120 151 N HA -0.154 4.582 4.740 -0.007 0.000 0.188 151 N C 1.475 176.870 175.510 -0.191 0.000 1.024 151 N CA 1.201 54.125 53.050 -0.210 0.000 0.852 151 N CB -0.401 37.835 38.487 -0.419 0.000 1.003 151 N HN 0.326 nan 8.380 nan 0.000 0.424 152 Y N -0.106 120.274 120.300 0.133 0.000 2.448 152 Y HA 0.154 4.699 4.550 -0.007 0.000 0.289 152 Y C 2.229 178.218 175.900 0.149 0.000 1.114 152 Y CA 0.066 58.283 58.100 0.196 0.000 1.235 152 Y CB -0.134 38.548 38.460 0.370 0.000 1.045 152 Y HN -0.181 nan 8.280 nan 0.000 0.554 153 V N -1.118 118.947 119.914 0.251 0.000 2.446 153 V HA 0.259 4.375 4.120 -0.007 0.000 0.244 153 V C 0.853 177.025 176.094 0.130 0.000 1.039 153 V CA 1.285 63.695 62.300 0.183 0.000 1.045 153 V CB -0.613 31.301 31.823 0.152 0.000 0.681 153 V HN 0.464 nan 8.190 nan 0.000 0.459 154 G N 0.583 109.443 108.800 0.099 0.000 3.326 154 G HA2 -0.030 3.926 3.960 -0.007 0.000 0.681 154 G HA3 -0.030 3.926 3.960 -0.007 0.000 0.681 154 G C -1.940 172.998 174.900 0.063 0.000 1.255 154 G CA -0.145 44.997 45.100 0.069 0.000 0.976 154 G HN 0.109 nan 8.290 nan 0.000 0.563 155 P HA -0.049 nan 4.420 nan 0.000 0.225 155 P C 1.141 178.477 177.300 0.059 0.000 1.148 155 P CA 1.094 64.228 63.100 0.056 0.000 0.779 155 P CB 0.427 32.151 31.700 0.039 0.000 0.780 156 E N -0.426 119.804 120.200 0.050 0.000 2.250 156 E HA -0.022 4.324 4.350 -0.007 0.000 0.192 156 E C 0.959 177.588 176.600 0.050 0.000 0.986 156 E CA 0.022 56.450 56.400 0.047 0.000 0.849 156 E CB -0.483 29.239 29.700 0.037 0.000 0.797 156 E HN 0.134 nan 8.360 nan 0.000 0.482 157 R N 2.072 122.605 120.500 0.055 0.000 2.504 157 R HA -0.078 4.258 4.340 -0.007 0.000 0.302 157 R C -0.023 176.307 176.300 0.051 0.000 0.893 157 R CA 0.234 56.367 56.100 0.055 0.000 1.138 157 R CB -0.008 30.332 30.300 0.068 0.000 0.880 157 R HN -0.165 nan 8.270 nan 0.000 0.415 158 S N 3.875 119.600 115.700 0.041 0.000 2.531 158 S HA 0.407 4.873 4.470 -0.007 0.000 0.279 158 S C -0.244 174.372 174.600 0.027 0.000 1.305 158 S CA -0.199 58.021 58.200 0.033 0.000 1.058 158 S CB 0.303 63.519 63.200 0.026 0.000 0.899 158 S HN 0.571 nan 8.310 nan 0.000 0.493 159 V N 2.203 122.126 119.914 0.014 0.000 2.876 159 V HA 0.619 4.735 4.120 -0.007 0.000 0.312 159 V C -0.850 175.223 176.094 -0.035 0.000 1.085 159 V CA -1.186 61.106 62.300 -0.013 0.000 0.945 159 V CB 1.974 33.769 31.823 -0.047 0.000 1.017 159 V HN 0.786 nan 8.190 nan 0.000 0.428 160 D N 2.525 122.898 120.400 -0.045 0.000 2.312 160 D HA 0.474 5.110 4.640 -0.007 0.000 0.252 160 D C -0.506 175.730 176.300 -0.107 0.000 1.150 160 D CA 0.087 54.054 54.000 -0.055 0.000 0.870 160 D CB 2.223 43.001 40.800 -0.037 0.000 1.153 160 D HN 0.459 nan 8.370 nan 0.000 0.457 161 V N 2.433 122.290 119.914 -0.095 0.000 2.495 161 V HA 0.245 4.361 4.120 -0.007 0.000 0.298 161 V C 0.328 176.377 176.094 -0.075 0.000 1.031 161 V CA -0.601 61.624 62.300 -0.125 0.000 0.871 161 V CB 2.136 33.913 31.823 -0.077 0.000 0.988 161 V HN 0.491 nan 8.190 nan 0.000 0.432 162 T N 3.032 117.545 114.554 -0.069 0.000 2.744 162 T HA 0.183 4.529 4.350 -0.007 0.000 0.291 162 T C -0.199 174.491 174.700 -0.016 0.000 0.957 162 T CA -0.206 61.871 62.100 -0.039 0.000 1.002 162 T CB 0.686 69.532 68.868 -0.038 0.000 0.919 162 T HN 0.705 nan 8.240 nan 0.000 0.468 163 D N 3.992 124.380 120.400 -0.020 0.000 2.435 163 D HA 0.086 4.722 4.640 -0.007 0.000 0.230 163 D C 1.323 177.627 176.300 0.007 0.000 1.215 163 D CA -0.356 53.635 54.000 -0.015 0.000 0.947 163 D CB 0.380 41.166 40.800 -0.024 0.000 1.048 163 D HN 0.210 nan 8.370 nan 0.000 0.512 164 V N 3.382 123.316 119.914 0.034 0.000 2.324 164 V HA -0.330 3.786 4.120 -0.007 0.000 0.250 164 V C 2.692 178.810 176.094 0.040 0.000 1.060 164 V CA 2.509 64.846 62.300 0.062 0.000 1.042 164 V CB -1.090 30.799 31.823 0.109 0.000 0.650 164 V HN 0.723 nan 8.190 nan 0.000 0.450 165 T N -1.658 112.913 114.554 0.028 0.000 2.746 165 T HA -0.233 4.113 4.350 -0.007 0.000 0.267 165 T C 1.804 176.494 174.700 -0.016 0.000 1.039 165 T CA 1.550 63.654 62.100 0.007 0.000 1.142 165 T CB -0.274 68.602 68.868 0.014 0.000 0.866 165 T HN 0.314 nan 8.240 nan 0.000 0.444 166 K N 0.330 120.721 120.400 -0.015 0.000 2.314 166 K HA 0.214 4.530 4.320 -0.007 0.000 0.198 166 K C 0.835 177.415 176.600 -0.034 0.000 1.045 166 K CA 0.203 56.474 56.287 -0.027 0.000 0.988 166 K CB -0.053 32.433 32.500 -0.023 0.000 0.783 166 K HN 0.217 nan 8.250 nan 0.000 0.484 167 Q N 0.212 120.000 119.800 -0.019 0.000 2.481 167 Q HA -0.215 4.121 4.340 -0.007 0.000 0.272 167 Q C -0.944 175.043 176.000 -0.020 0.000 1.157 167 Q CA 1.222 57.018 55.803 -0.013 0.000 0.935 167 Q CB -2.074 26.651 28.738 -0.022 0.000 1.338 167 Q HN 0.600 nan 8.270 nan 0.000 0.494 168 K N -0.967 119.420 120.400 -0.023 0.000 2.385 168 K HA 0.702 5.018 4.320 -0.007 0.000 0.248 168 K C -0.764 175.820 176.600 -0.027 0.000 0.955 168 K CA -1.029 55.243 56.287 -0.026 0.000 0.816 168 K CB 1.990 34.474 32.500 -0.028 0.000 1.250 168 K HN -0.297 nan 8.250 nan 0.000 0.434 169 D N 0.871 121.254 120.400 -0.029 0.000 2.332 169 D HA 0.530 5.166 4.640 -0.007 0.000 0.252 169 D C -0.110 176.173 176.300 -0.028 0.000 1.050 169 D CA -0.300 53.680 54.000 -0.033 0.000 0.970 169 D CB 1.490 42.267 40.800 -0.037 0.000 1.141 169 D HN 0.873 nan 8.370 nan 0.000 0.485 170 C N -1.655 117.628 119.300 -0.028 0.000 3.318 170 C HA 0.646 5.102 4.460 -0.007 0.000 0.322 170 C C -1.110 173.869 174.990 -0.018 0.000 1.398 170 C CA -1.039 57.968 59.018 -0.020 0.000 1.339 170 C CB 1.817 29.548 27.740 -0.016 0.000 1.668 170 C HN 0.366 nan 8.230 nan 0.000 0.462 171 K N 1.376 121.771 120.400 -0.007 0.000 2.156 171 K HA 0.827 5.143 4.320 -0.007 0.000 0.254 171 K C -0.592 176.016 176.600 0.012 0.000 0.950 171 K CA -0.097 56.190 56.287 -0.001 0.000 0.849 171 K CB 1.802 34.304 32.500 0.003 0.000 1.100 171 K HN 1.018 nan 8.250 nan 0.000 0.434 172 M N -0.855 118.759 119.600 0.023 0.000 2.694 172 M HA 0.416 4.892 4.480 -0.007 0.000 0.276 172 M C -1.521 174.814 176.300 0.058 0.000 1.167 172 M CA -1.127 54.200 55.300 0.046 0.000 0.849 172 M CB 1.465 34.105 32.600 0.066 0.000 1.705 172 M HN 0.080 nan 8.290 nan 0.000 0.504 173 K N 0.916 121.357 120.400 0.068 0.000 2.319 173 K HA 0.240 4.556 4.320 -0.007 0.000 0.265 173 K C 0.626 177.294 176.600 0.112 0.000 1.000 173 K CA -0.378 55.954 56.287 0.075 0.000 0.943 173 K CB 0.735 33.275 32.500 0.066 0.000 0.950 173 K HN 0.634 nan 8.250 nan 0.000 0.485 174 L N 3.848 125.137 121.223 0.110 0.000 2.046 174 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 174 L C 1.899 178.883 176.870 0.190 0.000 1.077 174 L CA 1.817 56.749 54.840 0.153 0.000 0.747 174 L CB -0.524 41.607 42.059 0.119 0.000 0.896 174 L HN 0.752 nan 8.230 nan 0.000 0.432 175 K N -0.896 119.585 120.400 0.134 0.000 2.103 175 K HA -0.242 4.074 4.320 -0.007 0.000 0.207 175 K C 1.793 178.476 176.600 0.139 0.000 1.048 175 K CA 1.986 58.346 56.287 0.121 0.000 0.930 175 K CB -0.621 31.927 32.500 0.080 0.000 0.716 175 K HN 0.452 nan 8.250 nan 0.000 0.444 176 E N 0.231 120.517 120.200 0.142 0.000 2.077 176 E HA -0.165 4.180 4.350 -0.007 0.000 0.193 176 E C 1.804 178.526 176.600 0.203 0.000 0.989 176 E CA 1.408 57.896 56.400 0.146 0.000 0.800 176 E CB -0.225 29.549 29.700 0.123 0.000 0.746 176 E HN 0.388 nan 8.360 nan 0.000 0.452 177 F N 0.750 120.769 119.950 0.115 0.000 2.186 177 F HA -0.168 4.355 4.527 -0.006 0.000 0.299 177 F C 1.966 177.912 175.800 0.243 0.000 1.090 177 F CA 0.870 58.969 58.000 0.166 0.000 1.307 177 F CB -0.114 38.947 39.000 0.103 0.000 1.019 177 F HN -0.192 nan 8.300 nan 0.000 0.489 178 V N 0.329 120.347 119.914 0.174 0.000 2.343 178 V HA -0.305 3.811 4.120 -0.007 0.000 0.247 178 V C 2.143 178.330 176.094 0.155 0.000 1.051 178 V CA 2.206 64.582 62.300 0.128 0.000 1.036 178 V CB -0.789 31.165 31.823 0.219 0.000 0.654 178 V HN 0.308 nan 8.190 nan 0.000 0.451 179 D N -0.809 119.673 120.400 0.137 0.000 2.104 179 D HA -0.245 4.391 4.640 -0.007 0.000 0.194 179 D C 1.986 178.328 176.300 0.069 0.000 0.994 179 D CA 1.690 55.760 54.000 0.117 0.000 0.830 179 D CB -0.243 40.616 40.800 0.097 0.000 0.959 179 D HN 0.590 nan 8.370 nan 0.000 0.452 180 Y N -0.274 119.976 120.300 -0.083 0.000 2.145 180 Y HA -0.285 4.261 4.550 -0.007 0.000 0.286 180 Y C 2.145 177.912 175.900 -0.222 0.000 1.145 180 Y CA 1.824 59.836 58.100 -0.147 0.000 1.148 180 Y CB -0.948 37.403 38.460 -0.182 0.000 0.981 180 Y HN 0.077 nan 8.280 nan 0.000 0.507 181 Y N -0.298 119.568 120.300 -0.723 0.000 2.207 181 Y HA -0.304 4.242 4.550 -0.007 0.000 0.287 181 Y C 1.443 176.916 175.900 -0.713 0.000 1.156 181 Y CA 2.056 59.618 58.100 -0.896 0.000 1.182 181 Y CB -0.760 37.209 38.460 -0.817 0.000 0.979 181 Y HN 0.242 nan 8.280 nan 0.000 0.521 182 Y N -0.371 119.777 120.300 -0.254 0.000 2.490 182 Y HA 0.146 4.692 4.550 -0.007 0.000 0.281 182 Y C 1.638 177.387 175.900 -0.252 0.000 1.174 182 Y CA 0.374 58.335 58.100 -0.231 0.000 1.295 182 Y CB -0.432 37.978 38.460 -0.083 0.000 1.062 182 Y HN -0.049 nan 8.280 nan 0.000 0.522 183 S N -0.088 115.490 115.700 -0.202 0.000 2.596 183 S HA 0.238 4.704 4.470 -0.007 0.000 0.260 183 S C 0.239 174.726 174.600 -0.189 0.000 1.336 183 S CA 0.194 58.294 58.200 -0.168 0.000 0.993 183 S CB 0.645 63.739 63.200 -0.177 0.000 0.923 183 S HN 0.238 nan 8.310 nan 0.000 0.567 184 T N 1.247 115.728 114.554 -0.123 0.000 3.578 184 T HA 0.520 4.866 4.350 -0.007 0.000 0.329 184 T C -0.780 173.877 174.700 -0.071 0.000 0.913 184 T CA -0.036 61.998 62.100 -0.109 0.000 1.029 184 T CB -0.515 68.298 68.868 -0.091 0.000 1.045 184 T HN 0.943 nan 8.240 nan 0.000 0.460 185 N N 3.356 122.017 118.700 -0.065 0.000 2.399 185 N HA 0.633 5.369 4.740 -0.007 0.000 0.295 185 N C 0.072 175.535 175.510 -0.079 0.000 1.048 185 N CA -0.890 52.109 53.050 -0.085 0.000 0.886 185 N CB 0.772 39.222 38.487 -0.062 0.000 1.185 185 N HN 0.807 nan 8.380 nan 0.000 0.487 186 R N 0.355 120.775 120.500 -0.134 0.000 2.566 186 R HA 0.236 4.572 4.340 -0.007 0.000 0.273 186 R C 1.800 178.122 176.300 0.036 0.000 0.981 186 R CA 0.910 56.956 56.100 -0.090 0.000 1.091 186 R CB 0.278 30.448 30.300 -0.216 0.000 0.924 186 R HN 0.859 nan 8.270 nan 0.000 0.411 187 K N 4.075 124.538 120.400 0.105 0.000 2.044 187 K HA 0.021 4.337 4.320 -0.007 0.000 0.204 187 K C 1.068 177.735 176.600 0.112 0.000 1.045 187 K CA 1.002 57.341 56.287 0.087 0.000 0.951 187 K CB -0.219 32.323 32.500 0.071 0.000 0.738 187 K HN 0.511 nan 8.250 nan 0.000 0.443 188 R N -0.390 120.211 120.500 0.168 0.000 2.546 188 R HA 0.513 4.849 4.340 -0.007 0.000 0.266 188 R C -0.700 175.710 176.300 0.184 0.000 1.086 188 R CA -0.631 55.536 56.100 0.112 0.000 1.160 188 R CB 1.540 31.839 30.300 -0.001 0.000 1.138 188 R HN 0.140 nan 8.270 nan 0.000 0.567 189 V N 3.583 123.565 119.914 0.113 0.000 2.293 189 V HA 0.347 4.463 4.120 -0.007 0.000 0.275 189 V C -0.283 175.877 176.094 0.110 0.000 1.021 189 V CA -0.428 61.968 62.300 0.160 0.000 0.815 189 V CB 0.712 32.610 31.823 0.125 0.000 1.025 189 V HN 0.435 nan 8.190 nan 0.000 0.448 190 L N 5.248 126.558 121.223 0.145 0.000 2.381 190 L HA 0.733 5.069 4.340 -0.007 0.000 0.268 190 L C -0.463 176.608 176.870 0.335 0.000 0.997 190 L CA -0.580 54.313 54.840 0.088 0.000 0.818 190 L CB 2.423 44.345 42.059 -0.229 0.000 1.310 190 L HN 0.765 nan 8.230 nan 0.000 0.416 191 N N 0.833 119.651 118.700 0.197 0.000 2.774 191 N HA 0.584 5.320 4.740 -0.007 0.000 0.264 191 N C -1.531 173.870 175.510 -0.181 0.000 1.415 191 N CA -0.753 52.389 53.050 0.155 0.000 0.815 191 N CB 1.936 40.519 38.487 0.160 0.000 1.514 191 N HN 0.169 nan 8.380 nan 0.000 0.523 192 V N 0.631 120.349 119.914 -0.325 0.000 2.334 192 V HA 0.480 4.596 4.120 -0.007 0.000 0.281 192 V C 0.344 176.354 176.094 -0.139 0.000 1.016 192 V CA -0.190 61.893 62.300 -0.361 0.000 0.832 192 V CB 0.756 32.234 31.823 -0.576 0.000 0.999 192 V HN 1.037 nan 8.190 nan 0.000 0.439 193 T N -0.290 114.213 114.554 -0.085 0.000 3.170 193 T HA 0.192 4.538 4.350 -0.007 0.000 0.288 193 T C 0.609 175.303 174.700 -0.010 0.000 0.992 193 T CA -0.122 61.960 62.100 -0.030 0.000 0.909 193 T CB -0.185 68.658 68.868 -0.042 0.000 1.133 193 T HN 0.424 nan 8.240 nan 0.000 0.530 194 N N 0.517 119.239 118.700 0.036 0.000 2.184 194 N HA 0.233 4.969 4.740 -0.007 0.000 0.234 194 N C -0.513 175.159 175.510 0.270 0.000 1.282 194 N CA -0.424 52.702 53.050 0.127 0.000 0.877 194 N CB 0.389 38.901 38.487 0.042 0.000 1.184 194 N HN 0.306 nan 8.380 nan 0.000 0.510 195 L N 1.869 123.237 121.223 0.242 0.000 2.454 195 L HA 0.337 4.672 4.340 -0.007 0.000 0.284 195 L C -0.048 176.966 176.870 0.241 0.000 1.139 195 L CA 0.215 55.179 54.840 0.206 0.000 0.911 195 L CB -0.124 42.023 42.059 0.146 0.000 1.262 195 L HN 0.019 nan 8.230 nan 0.000 0.453 196 E N 4.576 124.794 120.200 0.030 0.000 2.152 196 E HA 0.073 4.419 4.350 -0.007 0.000 0.285 196 E C -0.249 176.293 176.600 -0.095 0.000 1.043 196 E CA -0.236 55.964 56.400 -0.334 0.000 0.839 196 E CB 0.589 29.951 29.700 -0.563 0.000 1.069 196 E HN 0.581 nan 8.360 nan 0.000 0.399 197 F N 1.862 121.739 119.950 -0.121 0.000 2.668 197 F HA 0.213 4.736 4.527 -0.006 0.000 0.301 197 F C 1.415 177.183 175.800 -0.053 0.000 1.106 197 F CA -0.257 57.724 58.000 -0.032 0.000 1.289 197 F CB -0.166 38.869 39.000 0.057 0.000 1.006 197 F HN 0.243 nan 8.300 nan 0.000 0.535 198 S N -0.155 115.339 115.700 -0.342 0.000 2.442 198 S HA -0.233 4.232 4.470 -0.007 0.000 0.236 198 S C 1.057 175.592 174.600 -0.108 0.000 1.007 198 S CA 1.211 59.246 58.200 -0.275 0.000 0.965 198 S CB -0.755 62.267 63.200 -0.298 0.000 0.773 198 S HN 0.623 nan 8.310 nan 0.000 0.504 199 D N 1.818 122.186 120.400 -0.054 0.000 2.460 199 D HA 0.154 4.790 4.640 -0.007 0.000 0.229 199 D C 0.574 176.895 176.300 0.034 0.000 1.170 199 D CA 0.066 54.056 54.000 -0.017 0.000 0.827 199 D CB -0.374 40.414 40.800 -0.020 0.000 0.973 199 D HN 0.532 nan 8.370 nan 0.000 0.496 200 T N -4.160 110.441 114.554 0.078 0.000 2.864 200 T HA 0.406 4.752 4.350 -0.007 0.000 0.289 200 T C 1.036 175.793 174.700 0.095 0.000 1.082 200 T CA -0.941 61.229 62.100 0.116 0.000 1.009 200 T CB 2.157 71.142 68.868 0.194 0.000 1.234 200 T HN -0.156 nan 8.240 nan 0.000 0.526 201 R N -0.246 120.321 120.500 0.112 0.000 2.159 201 R HA -0.029 4.307 4.340 -0.007 0.000 0.237 201 R C 2.165 178.430 176.300 -0.059 0.000 1.131 201 R CA 1.439 57.576 56.100 0.062 0.000 0.982 201 R CB -0.448 29.980 30.300 0.214 0.000 0.868 201 R HN 0.655 nan 8.270 nan 0.000 0.453 202 M N 0.288 119.967 119.600 0.132 0.000 2.476 202 M HA -0.109 4.367 4.480 -0.007 0.000 0.262 202 M C 2.131 178.490 176.300 0.099 0.000 1.079 202 M CA 0.973 56.355 55.300 0.136 0.000 1.104 202 M CB 0.078 32.781 32.600 0.172 0.000 1.409 202 M HN 0.030 nan 8.290 nan 0.000 0.467 203 S N 0.009 115.801 115.700 0.153 0.000 2.382 203 S HA -0.143 4.323 4.470 -0.007 0.000 0.228 203 S C 1.823 176.369 174.600 -0.089 0.000 1.027 203 S CA 1.897 60.173 58.200 0.128 0.000 0.991 203 S CB -0.310 62.881 63.200 -0.015 0.000 0.823 203 S HN 0.757 nan 8.310 nan 0.000 0.469 204 S N -0.058 115.452 115.700 -0.316 0.000 2.507 204 S HA 0.054 4.520 4.470 -0.007 0.000 0.235 204 S C 1.120 175.499 174.600 -0.369 0.000 0.988 204 S CA 0.426 58.399 58.200 -0.378 0.000 0.944 204 S CB -0.682 62.239 63.200 -0.465 0.000 0.762 204 S HN 0.519 nan 8.310 nan 0.000 0.526 205 F N 1.576 121.418 119.950 -0.180 0.000 2.797 205 F HA 0.424 4.947 4.527 -0.007 0.000 0.302 205 F C 0.482 176.085 175.800 -0.328 0.000 1.130 205 F CA -0.828 56.989 58.000 -0.304 0.000 1.387 205 F CB -0.001 38.710 39.000 -0.481 0.000 1.107 205 F HN 0.028 nan 8.300 nan 0.000 0.577 206 V N 0.603 120.470 119.914 -0.078 0.000 2.577 206 V HA 0.401 4.516 4.120 -0.007 0.000 0.303 206 V C -0.609 175.413 176.094 -0.120 0.000 1.042 206 V CA -0.859 61.360 62.300 -0.136 0.000 0.872 206 V CB 2.444 34.228 31.823 -0.065 0.000 0.998 206 V HN -0.144 nan 8.190 nan 0.000 0.423 207 E N 4.676 124.771 120.200 -0.175 0.000 2.224 207 E HA 0.469 4.815 4.350 -0.007 0.000 0.265 207 E C -2.789 173.610 176.600 -0.336 0.000 0.878 207 E CA -2.111 54.166 56.400 -0.205 0.000 0.759 207 E CB 2.669 32.251 29.700 -0.196 0.000 1.164 207 E HN 0.343 nan 8.360 nan 0.000 0.414 208 P HA 0.110 nan 4.420 nan 0.000 0.270 208 P C -2.464 174.413 177.300 -0.705 0.000 1.223 208 P CA -1.044 61.590 63.100 -0.777 0.000 0.785 208 P CB -0.250 31.175 31.700 -0.460 0.000 0.923 209 P HA -0.064 nan 4.420 nan 0.000 0.267 209 P C 0.662 177.734 177.300 -0.381 0.000 1.200 209 P CA 0.528 63.330 63.100 -0.498 0.000 0.772 209 P CB 0.266 31.756 31.700 -0.349 0.000 0.855 210 D N 1.502 121.732 120.400 -0.283 0.000 2.149 210 D HA -0.198 4.438 4.640 -0.007 0.000 0.194 210 D C 1.653 177.803 176.300 -0.251 0.000 1.001 210 D CA 1.443 55.300 54.000 -0.237 0.000 0.849 210 D CB -0.081 40.606 40.800 -0.189 0.000 0.939 210 D HN 0.287 nan 8.370 nan 0.000 0.449 211 I N 0.793 121.195 120.570 -0.279 0.000 2.286 211 I HA -0.231 3.935 4.170 -0.007 0.000 0.248 211 I C 2.261 178.166 176.117 -0.354 0.000 1.115 211 I CA 0.913 62.030 61.300 -0.305 0.000 1.392 211 I CB -0.114 37.648 38.000 -0.396 0.000 1.065 211 I HN -0.184 nan 8.210 nan 0.000 0.418 212 V N 0.742 120.390 119.914 -0.442 0.000 2.295 212 V HA -0.317 3.799 4.120 -0.007 0.000 0.246 212 V C 2.505 178.326 176.094 -0.455 0.000 1.049 212 V CA 2.140 64.023 62.300 -0.694 0.000 1.024 212 V CB -0.858 30.548 31.823 -0.694 0.000 0.648 212 V HN 0.403 nan 8.190 nan 0.000 0.447 213 K N -0.056 120.159 120.400 -0.308 0.000 2.097 213 K HA -0.195 4.121 4.320 -0.007 0.000 0.206 213 K C 2.228 178.741 176.600 -0.146 0.000 1.049 213 K CA 1.406 57.577 56.287 -0.193 0.000 0.933 213 K CB -0.211 32.184 32.500 -0.176 0.000 0.717 213 K HN 0.406 nan 8.250 nan 0.000 0.442 214 K N 0.608 120.914 120.400 -0.156 0.000 2.155 214 K HA -0.024 4.292 4.320 -0.007 0.000 0.203 214 K C 1.946 178.519 176.600 -0.045 0.000 1.052 214 K CA 0.838 57.064 56.287 -0.102 0.000 0.948 214 K CB 0.101 32.538 32.500 -0.106 0.000 0.728 214 K HN 0.076 nan 8.250 nan 0.000 0.448 215 L N 0.271 121.468 121.223 -0.042 0.000 2.307 215 L HA 0.031 4.367 4.340 -0.007 0.000 0.211 215 L C 1.108 178.137 176.870 0.266 0.000 1.099 215 L CA -0.160 54.754 54.840 0.124 0.000 0.816 215 L CB 0.106 42.252 42.059 0.145 0.000 0.952 215 L HN -0.009 nan 8.230 nan 0.000 0.455 216 S N -0.364 115.436 115.700 0.165 0.000 2.515 216 S HA -0.092 4.374 4.470 -0.007 0.000 0.285 216 S C 0.845 175.639 174.600 0.323 0.000 1.265 216 S CA -0.431 57.942 58.200 0.289 0.000 1.079 216 S CB 0.276 63.575 63.200 0.165 0.000 0.877 216 S HN 0.212 nan 8.310 nan 0.000 0.493 217 W N 4.205 125.654 121.300 0.248 0.000 2.335 217 W HA -0.091 4.562 4.660 -0.012 0.000 0.311 217 W C 2.288 178.937 176.519 0.216 0.000 1.213 217 W CA 0.576 58.069 57.345 0.248 0.000 1.274 217 W CB -1.500 28.187 29.460 0.380 0.000 1.148 217 W HN 0.599 nan 8.180 nan 0.000 0.498 218 V N 0.231 120.451 119.914 0.510 0.000 2.261 218 V HA -0.300 3.816 4.120 -0.007 0.000 0.246 218 V C 2.199 178.405 176.094 0.188 0.000 1.047 218 V CA 2.443 64.971 62.300 0.381 0.000 1.015 218 V CB -1.005 30.944 31.823 0.210 0.000 0.642 218 V HN 0.065 nan 8.190 nan 0.000 0.446 219 E N 0.513 120.769 120.200 0.094 0.000 2.118 219 E HA -0.219 4.127 4.350 -0.007 0.000 0.195 219 E C 1.966 178.524 176.600 -0.070 0.000 0.992 219 E CA 1.853 58.251 56.400 -0.004 0.000 0.804 219 E CB -0.212 29.469 29.700 -0.030 0.000 0.741 219 E HN 0.623 nan 8.360 nan 0.000 0.458 220 N N -1.515 117.066 118.700 -0.199 0.000 2.402 220 N HA -0.042 4.694 4.740 -0.007 0.000 0.174 220 N C 0.420 175.694 175.510 -0.394 0.000 1.027 220 N CA 0.815 53.572 53.050 -0.489 0.000 0.891 220 N CB 0.268 38.122 38.487 -1.054 0.000 1.016 220 N HN 0.274 nan 8.380 nan 0.000 0.439 221 Y N -2.059 118.293 120.300 0.086 0.000 2.471 221 Y HA 0.250 4.796 4.550 -0.006 0.000 0.249 221 Y C 0.147 176.012 175.900 -0.058 0.000 1.116 221 Y CA -1.043 57.074 58.100 0.028 0.000 1.240 221 Y CB 0.088 38.555 38.460 0.013 0.000 1.251 221 Y HN 0.056 nan 8.280 nan 0.000 0.527 222 W N 5.649 126.880 121.300 -0.115 0.000 2.308 222 W HA 0.434 5.089 4.660 -0.008 0.000 0.311 222 W C -2.893 173.450 176.519 -0.294 0.000 1.088 222 W CA -3.258 53.843 57.345 -0.407 0.000 1.309 222 W CB 1.082 30.488 29.460 -0.091 0.000 1.229 222 W HN -0.040 nan 8.180 nan 0.000 0.427 223 P HA -0.015 nan 4.420 nan 0.000 0.268 223 P C 0.624 178.022 177.300 0.163 0.000 1.205 223 P CA 0.441 63.546 63.100 0.007 0.000 0.771 223 P CB 1.061 32.730 31.700 -0.051 0.000 0.858 224 D N 1.225 121.693 120.400 0.112 0.000 2.218 224 D HA -0.146 4.490 4.640 -0.007 0.000 0.204 224 D C 0.989 177.358 176.300 0.115 0.000 0.976 224 D CA 1.329 55.392 54.000 0.104 0.000 0.853 224 D CB -0.233 40.599 40.800 0.054 0.000 0.939 224 D HN 0.541 nan 8.370 nan 0.000 0.481 225 D N -0.082 120.382 120.400 0.106 0.000 2.342 225 D HA 0.120 4.756 4.640 -0.007 0.000 0.221 225 D C 0.441 176.819 176.300 0.131 0.000 1.101 225 D CA -0.265 53.797 54.000 0.103 0.000 0.837 225 D CB -0.437 40.410 40.800 0.080 0.000 0.938 225 D HN -0.045 nan 8.370 nan 0.000 0.508 226 A N 0.589 123.515 122.820 0.176 0.000 2.555 226 A HA 0.140 4.456 4.320 -0.007 0.000 0.233 226 A C 1.355 179.056 177.584 0.195 0.000 1.060 226 A CA -0.156 52.000 52.037 0.198 0.000 0.759 226 A CB 0.143 19.297 19.000 0.256 0.000 0.995 226 A HN 0.320 nan 8.150 nan 0.000 0.506 227 L N 1.154 122.459 121.223 0.137 0.000 2.341 227 L HA 0.065 4.401 4.340 -0.007 0.000 0.214 227 L C 0.332 177.282 176.870 0.134 0.000 1.115 227 L CA 0.369 55.270 54.840 0.102 0.000 0.820 227 L CB -0.461 41.618 42.059 0.034 0.000 0.944 227 L HN 0.550 nan 8.230 nan 0.000 0.452 228 L N 0.286 121.626 121.223 0.195 0.000 2.312 228 L HA 0.437 4.773 4.340 -0.007 0.000 0.281 228 L C 0.481 177.633 176.870 0.471 0.000 1.070 228 L CA -0.592 54.414 54.840 0.277 0.000 0.805 228 L CB 1.252 43.460 42.059 0.248 0.000 1.174 228 L HN -0.048 nan 8.230 nan 0.000 0.434 229 A N 3.736 126.747 122.820 0.317 0.000 2.388 229 A HA 0.281 4.597 4.320 -0.007 0.000 0.257 229 A C 0.044 177.679 177.584 0.086 0.000 1.095 229 A CA -0.412 51.742 52.037 0.194 0.000 0.791 229 A CB 0.171 19.220 19.000 0.081 0.000 1.029 229 A HN 0.721 nan 8.150 nan 0.000 0.489 230 K N 1.760 122.010 120.400 -0.250 0.000 2.414 230 K HA 0.197 4.513 4.320 -0.007 0.000 0.272 230 K C -2.389 173.919 176.600 -0.488 0.000 0.993 230 K CA -1.017 54.769 56.287 -0.835 0.000 0.964 230 K CB 0.001 32.039 32.500 -0.771 0.000 0.925 230 K HN 0.417 nan 8.250 nan 0.000 0.487 231 P HA -0.058 nan 4.420 nan 0.000 0.260 231 P C -0.900 176.215 177.300 -0.308 0.000 1.185 231 P CA 0.343 63.252 63.100 -0.318 0.000 0.763 231 P CB 0.307 31.799 31.700 -0.347 0.000 0.776 232 K N 3.652 123.910 120.400 -0.237 0.000 2.187 232 K HA 0.194 4.510 4.320 -0.007 0.000 0.242 232 K C 0.319 176.773 176.600 -0.244 0.000 1.179 232 K CA -0.172 55.982 56.287 -0.222 0.000 1.097 232 K CB -0.456 31.944 32.500 -0.167 0.000 1.634 232 K HN 0.324 nan 8.250 nan 0.000 0.335 233 V N -0.872 118.906 119.914 -0.226 0.000 3.355 233 V HA 0.071 4.187 4.120 -0.007 0.000 0.330 233 V C 0.891 177.025 176.094 0.066 0.000 1.479 233 V CA 0.220 62.494 62.300 -0.043 0.000 1.150 233 V CB -0.011 31.767 31.823 -0.075 0.000 1.044 233 V HN 0.487 nan 8.190 nan 0.000 0.501 234 T N -2.504 111.980 114.554 -0.116 0.000 3.057 234 T HA 0.313 4.658 4.350 -0.007 0.000 0.254 234 T C 0.588 175.262 174.700 -0.043 0.000 1.094 234 T CA 0.381 62.485 62.100 0.008 0.000 1.088 234 T CB -0.082 68.765 68.868 -0.035 0.000 0.934 234 T HN 0.541 nan 8.240 nan 0.000 0.497 235 K N 0.781 120.966 120.400 -0.357 0.000 2.716 235 K HA 0.391 4.707 4.320 -0.007 0.000 0.249 235 K C -1.981 174.226 176.600 -0.656 0.000 1.004 235 K CA -0.521 55.442 56.287 -0.540 0.000 0.968 235 K CB 1.416 33.292 32.500 -1.040 0.000 1.214 235 K HN 0.197 nan 8.250 nan 0.000 0.476 236 Y N 0.484 120.747 120.300 -0.062 0.000 2.409 236 Y HA 0.358 4.904 4.550 -0.007 0.000 0.339 236 Y C 0.088 176.246 175.900 0.431 0.000 1.033 236 Y CA -0.851 57.343 58.100 0.157 0.000 1.094 236 Y CB 1.599 40.097 38.460 0.063 0.000 1.210 236 Y HN 0.490 nan 8.280 nan 0.000 0.456 237 C N 5.911 125.573 119.300 0.603 0.000 2.281 237 C HA 0.778 5.234 4.460 -0.007 0.000 0.325 237 C C -0.965 174.064 174.990 0.065 0.000 1.282 237 C CA -0.874 58.298 59.018 0.257 0.000 1.640 237 C CB -1.498 26.322 27.740 0.133 0.000 2.288 237 C HN 0.730 nan 8.230 nan 0.000 0.507 238 L N 7.430 128.595 121.223 -0.097 0.000 2.307 238 L HA 0.653 4.988 4.340 -0.007 0.000 0.284 238 L C -0.197 176.618 176.870 -0.092 0.000 1.023 238 L CA -0.058 54.747 54.840 -0.058 0.000 0.810 238 L CB 1.390 43.445 42.059 -0.008 0.000 1.231 238 L HN 0.538 nan 8.230 nan 0.000 0.423 239 I N 2.458 123.000 120.570 -0.047 0.000 2.439 239 I HA 0.448 4.614 4.170 -0.007 0.000 0.285 239 I C -1.007 175.189 176.117 0.132 0.000 1.021 239 I CA -0.281 61.021 61.300 0.003 0.000 1.091 239 I CB 1.574 39.569 38.000 -0.008 0.000 1.242 239 I HN 0.532 nan 8.210 nan 0.000 0.439 240 C N 5.521 124.923 119.300 0.171 0.000 2.498 240 C HA 0.635 5.091 4.460 -0.007 0.000 0.316 240 C C 0.436 175.586 174.990 0.267 0.000 1.209 240 C CA -0.850 58.296 59.018 0.213 0.000 1.518 240 C CB 1.567 29.386 27.740 0.132 0.000 2.147 240 C HN 0.606 nan 8.230 nan 0.000 0.483 241 V N 0.706 120.792 119.914 0.285 0.000 2.953 241 V HA 0.451 4.567 4.120 -0.007 0.000 0.304 241 V C 0.265 176.435 176.094 0.126 0.000 1.073 241 V CA -0.748 61.669 62.300 0.197 0.000 1.064 241 V CB 0.660 32.594 31.823 0.184 0.000 1.047 241 V HN 0.940 nan 8.190 nan 0.000 0.478 242 K N 1.761 122.200 120.400 0.065 0.000 2.489 242 K HA -0.015 4.301 4.320 -0.007 0.000 0.278 242 K C 0.002 176.647 176.600 0.075 0.000 1.000 242 K CA 0.892 57.213 56.287 0.057 0.000 1.012 242 K CB -0.153 32.357 32.500 0.018 0.000 0.903 242 K HN 1.000 nan 8.250 nan 0.000 0.485 243 D N 1.085 121.538 120.400 0.089 0.000 2.947 243 D HA -0.150 4.486 4.640 -0.007 0.000 0.224 243 D C -0.521 175.864 176.300 0.142 0.000 1.132 243 D CA 1.460 55.523 54.000 0.104 0.000 0.801 243 D CB -1.449 39.397 40.800 0.077 0.000 1.097 243 D HN 0.617 nan 8.370 nan 0.000 0.431 244 S N -0.700 115.096 115.700 0.160 0.000 2.747 244 S HA 0.778 5.244 4.470 -0.007 0.000 0.300 244 S C -0.609 174.145 174.600 0.257 0.000 1.121 244 S CA -0.731 57.584 58.200 0.191 0.000 0.995 244 S CB 3.054 66.354 63.200 0.167 0.000 1.113 244 S HN 0.267 nan 8.310 nan 0.000 0.547 245 Y N -0.412 119.937 120.300 0.082 0.000 2.480 245 Y HA 0.479 5.025 4.550 -0.007 0.000 0.329 245 Y C -1.393 174.530 175.900 0.039 0.000 1.127 245 Y CA -0.310 57.842 58.100 0.087 0.000 1.037 245 Y CB 1.667 40.226 38.460 0.166 0.000 1.320 245 Y HN 0.852 nan 8.280 nan 0.000 0.446 246 T N 5.633 119.843 114.554 -0.574 0.000 2.807 246 T HA 0.226 4.572 4.350 -0.007 0.000 0.279 246 T C -1.013 173.145 174.700 -0.903 0.000 0.993 246 T CA -0.540 61.241 62.100 -0.532 0.000 0.970 246 T CB 1.122 69.813 68.868 -0.295 0.000 0.950 246 T HN 0.583 nan 8.240 nan 0.000 0.441 247 D N 0.896 120.992 120.400 -0.508 0.000 2.377 247 D HA 0.264 4.900 4.640 -0.007 0.000 0.245 247 D C -0.093 176.193 176.300 -0.022 0.000 1.196 247 D CA -0.805 53.067 54.000 -0.213 0.000 0.962 247 D CB 0.467 41.472 40.800 0.342 0.000 1.127 247 D HN 0.277 nan 8.370 nan 0.000 0.471 248 F N 1.881 121.952 119.950 0.202 0.000 2.607 248 F HA 0.129 4.652 4.527 -0.006 0.000 0.374 248 F C 1.117 177.080 175.800 0.272 0.000 1.104 248 F CA 0.769 58.818 58.000 0.081 0.000 1.296 248 F CB 0.204 39.117 39.000 -0.146 0.000 1.085 248 F HN 0.250 nan 8.300 nan 0.000 0.584 249 H N 1.739 120.822 119.070 0.023 0.000 2.967 249 H HA 0.561 5.113 4.556 -0.007 0.000 0.318 249 H C -1.622 173.527 175.328 -0.300 0.000 1.375 249 H CA -1.210 54.833 56.048 -0.009 0.000 1.132 249 H CB 0.889 30.611 29.762 -0.067 0.000 1.848 249 H HN 0.481 nan 8.280 nan 0.000 0.524 250 I N 1.617 122.040 120.570 -0.246 0.000 2.441 250 I HA 0.132 4.298 4.170 -0.007 0.000 0.295 250 I C -0.218 175.927 176.117 0.046 0.000 0.994 250 I CA -0.792 60.380 61.300 -0.212 0.000 1.144 250 I CB 1.654 39.502 38.000 -0.253 0.000 1.314 250 I HN 0.401 nan 8.210 nan 0.000 0.445 251 D N 3.667 124.136 120.400 0.115 0.000 2.423 251 D HA -0.011 4.625 4.640 -0.007 0.000 0.238 251 D C 0.286 176.637 176.300 0.084 0.000 1.142 251 D CA 0.306 54.401 54.000 0.158 0.000 0.884 251 D CB 1.043 41.976 40.800 0.222 0.000 1.199 251 D HN 0.417 nan 8.370 nan 0.000 0.438 252 S N 0.374 116.112 115.700 0.064 0.000 2.552 252 S HA 0.282 4.748 4.470 -0.007 0.000 0.289 252 S C 1.334 175.979 174.600 0.074 0.000 1.304 252 S CA 0.647 58.896 58.200 0.082 0.000 1.063 252 S CB 0.210 63.485 63.200 0.124 0.000 0.848 252 S HN 0.685 nan 8.310 nan 0.000 0.499 253 G N 2.946 111.693 108.800 -0.088 0.000 2.162 253 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.260 253 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.260 253 G C 1.199 175.972 174.900 -0.212 0.000 0.976 253 G CA 0.575 45.431 45.100 -0.406 0.000 0.655 253 G HN 2.239 nan 8.290 nan 0.000 0.533 254 G N -0.767 107.979 108.800 -0.091 0.000 2.258 254 G HA2 0.135 4.091 3.960 -0.007 0.000 0.274 254 G HA3 0.135 4.091 3.960 -0.007 0.000 0.274 254 G C 0.854 175.709 174.900 -0.076 0.000 1.021 254 G CA 1.200 46.265 45.100 -0.058 0.000 0.798 254 G HN 2.349 nan 8.290 nan 0.000 0.507 255 A N -0.219 122.588 122.820 -0.021 0.000 2.498 255 A HA 0.652 4.968 4.320 -0.007 0.000 0.239 255 A C 1.011 178.588 177.584 -0.012 0.000 1.068 255 A CA 0.929 52.972 52.037 0.010 0.000 0.766 255 A CB 0.406 19.589 19.000 0.305 0.000 1.003 255 A HN 1.000 nan 8.150 nan 0.000 0.497 256 S N -0.104 115.450 115.700 -0.242 0.000 2.652 256 S HA 0.662 5.127 4.470 -0.007 0.000 0.270 256 S C 0.242 174.763 174.600 -0.130 0.000 1.243 256 S CA 0.156 58.174 58.200 -0.302 0.000 0.999 256 S CB 1.368 64.222 63.200 -0.578 0.000 0.973 256 S HN 1.407 nan 8.310 nan 0.000 0.544 257 A N 1.831 124.725 122.820 0.124 0.000 2.475 257 A HA 0.741 5.057 4.320 -0.007 0.000 0.301 257 A C -1.181 176.609 177.584 0.344 0.000 1.059 257 A CA -0.943 51.197 52.037 0.171 0.000 0.710 257 A CB 1.140 20.130 19.000 -0.016 0.000 1.288 257 A HN 0.854 nan 8.150 nan 0.000 0.408 258 W N 0.761 122.137 121.300 0.127 0.000 2.551 258 W HA 0.727 5.383 4.660 -0.008 0.000 0.330 258 W C -2.185 174.262 176.519 -0.121 0.000 1.063 258 W CA -1.179 56.024 57.345 -0.236 0.000 1.222 258 W CB 0.784 30.034 29.460 -0.351 0.000 1.349 258 W HN 0.714 nan 8.180 nan 0.000 0.536 259 Y N 3.027 123.206 120.300 -0.202 0.000 2.315 259 Y HA 0.272 4.818 4.550 -0.007 0.000 0.324 259 Y C -1.412 174.507 175.900 0.032 0.000 1.062 259 Y CA -0.811 57.192 58.100 -0.161 0.000 1.159 259 Y CB 1.299 39.664 38.460 -0.158 0.000 1.145 259 Y HN 0.657 nan 8.280 nan 0.000 0.442 260 H N 4.462 123.482 119.070 -0.083 0.000 2.539 260 H HA 0.628 5.180 4.556 -0.007 0.000 0.332 260 H C -1.588 173.758 175.328 0.030 0.000 1.031 260 H CA -0.584 55.524 56.048 0.100 0.000 1.206 260 H CB 1.275 31.206 29.762 0.280 0.000 1.446 260 H HN 0.458 nan 8.280 nan 0.000 0.496 261 V N 7.753 127.459 119.914 -0.347 0.000 2.385 261 V HA 0.004 4.120 4.120 -0.007 0.000 0.269 261 V C 0.922 176.854 176.094 -0.270 0.000 1.043 261 V CA -0.132 62.060 62.300 -0.181 0.000 0.906 261 V CB 0.830 32.638 31.823 -0.025 0.000 0.995 261 V HN 0.787 nan 8.190 nan 0.000 0.467 262 L N 4.722 125.911 121.223 -0.056 0.000 2.102 262 L HA 0.272 4.607 4.340 -0.007 0.000 0.202 262 L C 1.042 177.946 176.870 0.056 0.000 1.076 262 L CA 1.654 56.545 54.840 0.086 0.000 0.761 262 L CB 0.008 42.180 42.059 0.188 0.000 0.921 262 L HN 0.560 nan 8.230 nan 0.000 0.444 263 K N -1.320 119.105 120.400 0.042 0.000 2.468 263 K HA 0.509 4.825 4.320 -0.007 0.000 0.252 263 K C -0.248 176.390 176.600 0.064 0.000 0.932 263 K CA 0.003 56.333 56.287 0.071 0.000 0.794 263 K CB 1.320 33.890 32.500 0.116 0.000 1.241 263 K HN 0.263 nan 8.250 nan 0.000 0.428 264 G N 2.422 111.262 108.800 0.066 0.000 2.499 264 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.232 264 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.232 264 G C -1.207 173.726 174.900 0.054 0.000 1.251 264 G CA 0.197 45.335 45.100 0.064 0.000 0.917 264 G HN 0.788 nan 8.290 nan 0.000 0.580 265 E N -1.002 119.233 120.200 0.058 0.000 2.412 265 E HA 0.734 5.080 4.350 -0.007 0.000 0.279 265 E C -1.190 175.444 176.600 0.057 0.000 0.984 265 E CA -1.173 55.262 56.400 0.058 0.000 0.788 265 E CB 2.266 31.994 29.700 0.046 0.000 1.277 265 E HN 0.553 nan 8.360 nan 0.000 0.455 266 K N 0.809 121.246 120.400 0.062 0.000 2.471 266 K HA 0.389 4.705 4.320 -0.007 0.000 0.252 266 K C -1.597 174.964 176.600 -0.065 0.000 0.938 266 K CA -0.360 55.915 56.287 -0.020 0.000 0.796 266 K CB 2.290 34.794 32.500 0.008 0.000 1.161 266 K HN 0.571 nan 8.250 nan 0.000 0.425 267 T N 4.587 119.040 114.554 -0.168 0.000 2.767 267 T HA 0.471 4.817 4.350 -0.007 0.000 0.284 267 T C -0.734 173.709 174.700 -0.429 0.000 0.973 267 T CA -0.196 61.773 62.100 -0.218 0.000 0.996 267 T CB -0.010 68.734 68.868 -0.207 0.000 0.927 267 T HN 0.295 nan 8.240 nan 0.000 0.456 268 F N 2.258 121.983 119.950 -0.375 0.000 2.421 268 F HA 0.489 5.012 4.527 -0.007 0.000 0.337 268 F C -0.319 175.208 175.800 -0.456 0.000 1.105 268 F CA -0.948 56.877 58.000 -0.292 0.000 1.049 268 F CB 1.204 40.056 39.000 -0.247 0.000 1.139 268 F HN 0.507 nan 8.300 nan 0.000 0.479 269 Y N 3.944 124.335 120.300 0.151 0.000 2.345 269 Y HA 0.558 5.104 4.550 -0.008 0.000 0.331 269 Y C -0.634 175.488 175.900 0.370 0.000 0.959 269 Y CA -0.729 57.458 58.100 0.144 0.000 1.204 269 Y CB 0.996 39.464 38.460 0.013 0.000 1.135 269 Y HN 0.300 nan 8.280 nan 0.000 0.477 270 L N 5.346 126.863 121.223 0.490 0.000 2.322 270 L HA 0.649 4.984 4.340 -0.007 0.000 0.281 270 L C -0.655 176.572 176.870 0.595 0.000 1.014 270 L CA -0.593 54.596 54.840 0.583 0.000 0.815 270 L CB 1.768 44.127 42.059 0.500 0.000 1.247 270 L HN 0.532 nan 8.230 nan 0.000 0.421 271 I N 2.966 123.834 120.570 0.496 0.000 2.466 271 I HA 0.382 4.548 4.170 -0.007 0.000 0.289 271 I C -0.026 175.947 176.117 -0.240 0.000 1.026 271 I CA -0.676 60.719 61.300 0.158 0.000 1.078 271 I CB 2.044 40.077 38.000 0.055 0.000 1.249 271 I HN 0.626 nan 8.210 nan 0.000 0.429 272 R N 8.493 128.671 120.500 -0.537 0.000 2.537 272 R HA 0.182 4.518 4.340 -0.007 0.000 0.280 272 R C -2.001 173.846 176.300 -0.756 0.000 1.058 272 R CA -0.867 54.505 56.100 -1.213 0.000 1.057 272 R CB 0.659 30.584 30.300 -0.624 0.000 0.973 272 R HN 0.275 nan 8.270 nan 0.000 0.438 273 P HA 0.087 nan 4.420 nan 0.000 0.228 273 P C -0.731 176.413 177.300 -0.261 0.000 1.748 273 P CA -0.054 62.787 63.100 -0.432 0.000 0.909 273 P CB 0.141 31.610 31.700 -0.385 0.000 1.882 274 A N 0.710 123.395 122.820 -0.224 0.000 2.483 274 A HA 0.112 4.428 4.320 -0.007 0.000 0.238 274 A C 1.978 179.516 177.584 -0.076 0.000 1.070 274 A CA 0.163 52.127 52.037 -0.123 0.000 0.770 274 A CB -0.010 18.931 19.000 -0.098 0.000 1.008 274 A HN 0.283 nan 8.150 nan 0.000 0.497 275 S N 1.604 117.276 115.700 -0.047 0.000 2.372 275 S HA -0.203 4.263 4.470 -0.007 0.000 0.227 275 S C 2.071 176.667 174.600 -0.006 0.000 1.044 275 S CA 2.204 60.390 58.200 -0.023 0.000 1.050 275 S CB -0.483 62.709 63.200 -0.013 0.000 0.901 275 S HN 1.242 nan 8.310 nan 0.000 0.447 276 A N 1.569 124.383 122.820 -0.009 0.000 1.969 276 A HA -0.075 4.241 4.320 -0.007 0.000 0.218 276 A C 1.971 179.571 177.584 0.026 0.000 1.169 276 A CA 1.630 53.670 52.037 0.005 0.000 0.635 276 A CB -0.756 18.239 19.000 -0.009 0.000 0.810 276 A HN 0.605 nan 8.150 nan 0.000 0.445 277 N N 0.327 119.031 118.700 0.007 0.000 2.120 277 N HA -0.094 4.642 4.740 -0.007 0.000 0.188 277 N C 1.593 177.188 175.510 0.143 0.000 1.024 277 N CA 1.502 54.586 53.050 0.055 0.000 0.852 277 N CB -0.450 38.022 38.487 -0.026 0.000 1.003 277 N HN 0.582 nan 8.380 nan 0.000 0.424 278 I N 0.470 121.080 120.570 0.066 0.000 2.226 278 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 278 I C 2.038 178.250 176.117 0.158 0.000 1.100 278 I CA 0.823 62.183 61.300 0.099 0.000 1.374 278 I CB -0.257 37.764 38.000 0.034 0.000 1.057 278 I HN 0.026 nan 8.210 nan 0.000 0.413 279 S N 1.041 116.803 115.700 0.104 0.000 2.359 279 S HA -0.142 4.324 4.470 -0.007 0.000 0.224 279 S C 2.019 176.696 174.600 0.129 0.000 1.035 279 S CA 1.326 59.581 58.200 0.091 0.000 1.018 279 S CB -0.419 62.814 63.200 0.056 0.000 0.876 279 S HN 0.323 nan 8.310 nan 0.000 0.448 280 L N -0.079 121.253 121.223 0.182 0.000 2.046 280 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 280 L C 2.382 179.492 176.870 0.400 0.000 1.077 280 L CA 1.665 56.672 54.840 0.280 0.000 0.747 280 L CB -0.659 41.562 42.059 0.270 0.000 0.896 280 L HN 0.349 nan 8.230 nan 0.000 0.432 281 Y N 1.058 121.465 120.300 0.179 0.000 2.128 281 Y HA -0.333 4.211 4.550 -0.009 0.000 0.284 281 Y C 2.617 178.505 175.900 -0.020 0.000 1.154 281 Y CA 2.117 60.082 58.100 -0.226 0.000 1.149 281 Y CB -0.302 37.980 38.460 -0.296 0.000 0.976 281 Y HN 0.243 nan 8.280 nan 0.000 0.505 282 E N 0.010 120.139 120.200 -0.118 0.000 2.058 282 E HA -0.255 4.091 4.350 -0.007 0.000 0.194 282 E C 2.286 178.775 176.600 -0.184 0.000 0.997 282 E CA 1.610 57.873 56.400 -0.228 0.000 0.801 282 E CB -0.151 29.518 29.700 -0.051 0.000 0.746 282 E HN 0.526 nan 8.360 nan 0.000 0.450 283 R N -0.602 119.877 120.500 -0.035 0.000 2.092 283 R HA -0.139 4.197 4.340 -0.007 0.000 0.231 283 R C 2.061 178.382 176.300 0.034 0.000 1.119 283 R CA 1.481 57.584 56.100 0.005 0.000 0.970 283 R CB -0.481 29.858 30.300 0.064 0.000 0.864 283 R HN 0.396 nan 8.270 nan 0.000 0.440 284 W N 1.637 122.877 121.300 -0.101 0.000 2.379 284 W HA -0.095 4.559 4.660 -0.009 0.000 0.307 284 W C 2.068 178.475 176.519 -0.188 0.000 1.200 284 W CA 0.935 58.243 57.345 -0.062 0.000 1.297 284 W CB -0.054 29.435 29.460 0.048 0.000 1.140 284 W HN -0.203 nan 8.180 nan 0.000 0.507 285 R N 0.831 120.968 120.500 -0.606 0.000 2.120 285 R HA -0.128 4.208 4.340 -0.007 0.000 0.234 285 R C 2.336 178.198 176.300 -0.730 0.000 1.123 285 R CA 1.751 57.225 56.100 -1.044 0.000 0.975 285 R CB -1.122 28.605 30.300 -0.954 0.000 0.866 285 R HN 0.464 nan 8.270 nan 0.000 0.446 286 S N -0.333 115.109 115.700 -0.431 0.000 2.461 286 S HA 0.129 4.595 4.470 -0.007 0.000 0.228 286 S C 0.986 175.469 174.600 -0.196 0.000 1.005 286 S CA 0.287 58.323 58.200 -0.274 0.000 0.942 286 S CB -0.002 63.090 63.200 -0.181 0.000 0.776 286 S HN 0.257 nan 8.310 nan 0.000 0.514 287 A N 2.382 125.087 122.820 -0.191 0.000 2.488 287 A HA 0.500 4.816 4.320 -0.007 0.000 0.249 287 A C 1.509 179.065 177.584 -0.048 0.000 1.083 287 A CA 0.130 52.110 52.037 -0.094 0.000 0.768 287 A CB 0.075 19.043 19.000 -0.052 0.000 1.017 287 A HN 0.609 nan 8.150 nan 0.000 0.496 288 S N 2.094 117.773 115.700 -0.035 0.000 2.419 288 S HA -0.188 4.278 4.470 -0.007 0.000 0.235 288 S C 0.918 175.474 174.600 -0.072 0.000 1.019 288 S CA 1.314 59.496 58.200 -0.031 0.000 0.982 288 S CB -0.427 62.750 63.200 -0.038 0.000 0.789 288 S HN 0.914 nan 8.310 nan 0.000 0.490 289 N N 1.605 120.262 118.700 -0.072 0.000 2.380 289 N HA 0.005 4.740 4.740 -0.007 0.000 0.255 289 N C 1.003 176.444 175.510 -0.115 0.000 1.158 289 N CA -0.002 52.985 53.050 -0.105 0.000 0.878 289 N CB -0.904 37.563 38.487 -0.033 0.000 1.138 289 N HN 0.766 nan 8.380 nan 0.000 0.509 290 H N -1.096 117.858 119.070 -0.194 0.000 2.421 290 H HA 0.066 4.618 4.556 -0.006 0.000 0.298 290 H C 0.518 175.873 175.328 0.045 0.000 1.087 290 H CA 1.005 56.861 56.048 -0.321 0.000 1.330 290 H CB -0.322 28.791 29.762 -1.082 0.000 1.388 290 H HN 0.095 nan 8.280 nan 0.000 0.526 291 S N 0.401 115.762 115.700 -0.566 0.000 2.595 291 S HA -0.032 4.434 4.470 -0.007 0.000 0.235 291 S C 1.926 176.513 174.600 -0.020 0.000 0.974 291 S CA 1.054 59.127 58.200 -0.211 0.000 0.942 291 S CB -0.195 62.802 63.200 -0.338 0.000 0.766 291 S HN 0.861 nan 8.310 nan 0.000 0.536 292 E N 0.124 120.345 120.200 0.035 0.000 2.498 292 E HA 0.429 4.775 4.350 -0.007 0.000 0.203 292 E C 0.349 177.075 176.600 0.212 0.000 1.013 292 E CA 0.048 56.499 56.400 0.086 0.000 0.927 292 E CB -0.064 29.658 29.700 0.037 0.000 1.012 292 E HN 0.492 nan 8.360 nan 0.000 0.482 293 M N 0.224 120.045 119.600 0.368 0.000 2.253 293 M HA 0.497 4.973 4.480 -0.007 0.000 0.314 293 M C -1.165 175.495 176.300 0.600 0.000 1.019 293 M CA -1.052 54.529 55.300 0.469 0.000 0.932 293 M CB 2.045 34.959 32.600 0.524 0.000 1.606 293 M HN 0.247 nan 8.290 nan 0.000 0.430 294 F N 3.478 123.604 119.950 0.295 0.000 2.434 294 F HA 0.143 4.667 4.527 -0.005 0.000 0.358 294 F C 0.572 176.396 175.800 0.040 0.000 1.136 294 F CA -0.457 57.715 58.000 0.286 0.000 1.157 294 F CB 0.290 39.444 39.000 0.256 0.000 1.167 294 F HN 0.584 nan 8.300 nan 0.000 0.539 295 F N 5.162 124.691 119.950 -0.701 0.000 2.161 295 F HA -0.173 4.348 4.527 -0.009 0.000 0.300 295 F C 2.047 177.257 175.800 -0.984 0.000 1.089 295 F CA 1.909 59.212 58.000 -1.163 0.000 1.282 295 F CB -0.469 37.436 39.000 -1.825 0.000 1.010 295 F HN 0.491 nan 8.300 nan 0.000 0.485 296 A N -0.299 121.699 122.820 -1.370 0.000 2.070 296 A HA -0.193 4.123 4.320 -0.007 0.000 0.220 296 A C 1.871 179.132 177.584 -0.539 0.000 1.159 296 A CA 1.757 53.201 52.037 -0.988 0.000 0.656 296 A CB -0.922 17.719 19.000 -0.598 0.000 0.800 296 A HN 0.430 nan 8.150 nan 0.000 0.453 297 D N -0.241 119.947 120.400 -0.352 0.000 2.263 297 D HA -0.124 4.512 4.640 -0.007 0.000 0.208 297 D C 1.825 177.962 176.300 -0.271 0.000 0.971 297 D CA 1.089 54.998 54.000 -0.151 0.000 0.867 297 D CB -0.178 40.633 40.800 0.019 0.000 0.929 297 D HN 0.664 nan 8.370 nan 0.000 0.492 298 Q N -0.018 119.484 119.800 -0.498 0.000 2.392 298 Q HA 0.081 4.417 4.340 -0.007 0.000 0.203 298 Q C 0.719 176.451 176.000 -0.447 0.000 0.917 298 Q CA 0.060 55.592 55.803 -0.452 0.000 0.939 298 Q CB 1.088 29.509 28.738 -0.530 0.000 1.063 298 Q HN 0.204 nan 8.270 nan 0.000 0.516 299 V N -3.073 116.537 119.914 -0.507 0.000 3.103 299 V HA 0.322 4.438 4.120 -0.007 0.000 0.318 299 V C 0.403 176.348 176.094 -0.249 0.000 1.114 299 V CA -0.696 61.378 62.300 -0.377 0.000 1.020 299 V CB 1.856 33.413 31.823 -0.444 0.000 1.085 299 V HN -0.141 nan 8.190 nan 0.000 0.446 300 D N 0.405 120.694 120.400 -0.184 0.000 2.137 300 D HA 0.037 4.673 4.640 -0.007 0.000 0.202 300 D C 0.454 176.661 176.300 -0.155 0.000 0.970 300 D CA 1.406 55.324 54.000 -0.137 0.000 0.837 300 D CB 0.286 41.031 40.800 -0.092 0.000 0.981 300 D HN 0.515 nan 8.370 nan 0.000 0.475 301 K N -0.035 120.242 120.400 -0.204 0.000 2.507 301 K HA 0.319 4.635 4.320 -0.007 0.000 0.252 301 K C -1.434 174.923 176.600 -0.404 0.000 0.943 301 K CA -0.625 55.454 56.287 -0.346 0.000 0.808 301 K CB 1.632 33.873 32.500 -0.432 0.000 1.142 301 K HN 0.030 nan 8.250 nan 0.000 0.426 302 C N 5.348 124.480 119.300 -0.281 0.000 2.356 302 C HA 0.515 4.971 4.460 -0.007 0.000 0.324 302 C C -0.781 174.239 174.990 0.049 0.000 1.167 302 C CA -0.752 58.243 59.018 -0.038 0.000 1.420 302 C CB -0.990 26.875 27.740 0.209 0.000 2.036 302 C HN 0.706 nan 8.230 nan 0.000 0.435 303 Y N 3.687 124.166 120.300 0.297 0.000 2.319 303 Y HA 0.369 4.915 4.550 -0.008 0.000 0.328 303 Y C 0.697 176.685 175.900 0.146 0.000 1.133 303 Y CA 0.110 58.351 58.100 0.236 0.000 1.265 303 Y CB 0.685 39.268 38.460 0.206 0.000 1.218 303 Y HN 0.544 nan 8.280 nan 0.000 0.508 304 K N 3.193 123.733 120.400 0.233 0.000 2.234 304 K HA 0.530 4.846 4.320 -0.007 0.000 0.277 304 K C -1.504 175.085 176.600 -0.020 0.000 1.038 304 K CA -0.447 55.814 56.287 -0.044 0.000 0.888 304 K CB 0.662 33.156 32.500 -0.011 0.000 1.091 304 K HN 0.821 nan 8.250 nan 0.000 0.467 305 C N 7.702 126.945 119.300 -0.096 0.000 2.383 305 C HA 0.477 4.933 4.460 -0.007 0.000 0.330 305 C C -0.566 174.409 174.990 -0.025 0.000 1.168 305 C CA -0.970 58.025 59.018 -0.039 0.000 1.374 305 C CB -0.215 27.497 27.740 -0.047 0.000 2.014 305 C HN 0.733 nan 8.230 nan 0.000 0.439 306 I N 6.960 127.520 120.570 -0.016 0.000 2.352 306 I HA 0.281 4.447 4.170 -0.007 0.000 0.290 306 I C 0.122 176.262 176.117 0.038 0.000 1.036 306 I CA 0.056 61.361 61.300 0.009 0.000 1.336 306 I CB 1.234 39.237 38.000 0.006 0.000 1.407 306 I HN 0.347 nan 8.210 nan 0.000 0.497 307 V N 7.884 127.854 119.914 0.092 0.000 2.347 307 V HA 0.322 4.438 4.120 -0.007 0.000 0.280 307 V C 0.523 176.661 176.094 0.072 0.000 1.021 307 V CA -0.827 61.526 62.300 0.087 0.000 0.847 307 V CB 1.250 33.168 31.823 0.160 0.000 0.990 307 V HN 0.672 nan 8.190 nan 0.000 0.444 308 K N 2.515 122.937 120.400 0.036 0.000 2.240 308 K HA 0.450 4.766 4.320 -0.007 0.000 0.237 308 K C -0.026 176.575 176.600 0.001 0.000 1.027 308 K CA -0.879 55.423 56.287 0.026 0.000 0.937 308 K CB 1.268 33.782 32.500 0.022 0.000 1.171 308 K HN 0.668 nan 8.250 nan 0.000 0.479 309 Q N 0.037 119.840 119.800 0.004 0.000 2.286 309 Q HA 0.026 4.362 4.340 -0.007 0.000 0.290 309 Q C 0.543 176.525 176.000 -0.031 0.000 1.049 309 Q CA 1.401 57.196 55.803 -0.013 0.000 0.923 309 Q CB 0.032 28.784 28.738 0.023 0.000 1.183 309 Q HN 0.817 nan 8.270 nan 0.000 0.383 310 G N 2.611 111.348 108.800 -0.104 0.000 2.225 310 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.254 310 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.254 310 G C -0.114 174.776 174.900 -0.016 0.000 0.988 310 G CA 0.338 45.427 45.100 -0.018 0.000 0.625 310 G HN 0.632 nan 8.290 nan 0.000 0.527 311 Q N 0.345 120.087 119.800 -0.097 0.000 2.221 311 Q HA 0.622 4.958 4.340 -0.007 0.000 0.242 311 Q C -0.627 175.372 176.000 -0.001 0.000 0.940 311 Q CA 0.062 55.860 55.803 -0.007 0.000 0.896 311 Q CB 1.400 30.139 28.738 0.001 0.000 1.226 311 Q HN 0.200 nan 8.270 nan 0.000 0.463 312 T N 1.792 116.407 114.554 0.101 0.000 2.841 312 T HA 0.446 4.792 4.350 -0.007 0.000 0.285 312 T C -1.259 173.426 174.700 -0.024 0.000 0.991 312 T CA -0.602 61.558 62.100 0.100 0.000 0.966 312 T CB 0.896 69.859 68.868 0.158 0.000 0.962 312 T HN 0.307 nan 8.240 nan 0.000 0.438 313 L N 3.657 124.801 121.223 -0.131 0.000 2.322 313 L HA 0.731 5.067 4.340 -0.007 0.000 0.281 313 L C -1.648 175.044 176.870 -0.297 0.000 1.014 313 L CA -0.607 54.109 54.840 -0.206 0.000 0.815 313 L CB 0.548 42.349 42.059 -0.430 0.000 1.247 313 L HN 0.561 nan 8.230 nan 0.000 0.421 314 F N 5.949 125.879 119.950 -0.033 0.000 2.388 314 F HA 0.522 5.044 4.527 -0.008 0.000 0.358 314 F C -0.004 175.833 175.800 0.061 0.000 1.122 314 F CA -0.414 57.654 58.000 0.114 0.000 1.056 314 F CB 1.093 40.155 39.000 0.104 0.000 1.155 314 F HN 0.243 nan 8.300 nan 0.000 0.461 315 I N 5.811 126.454 120.570 0.122 0.000 2.336 315 I HA 0.355 4.521 4.170 -0.007 0.000 0.292 315 I C -2.340 173.656 176.117 -0.202 0.000 0.991 315 I CA -2.151 59.037 61.300 -0.185 0.000 1.227 315 I CB 1.465 39.250 38.000 -0.359 0.000 1.366 315 I HN 0.295 nan 8.210 nan 0.000 0.466 316 P HA 0.095 nan 4.420 nan 0.000 0.277 316 P C -0.331 176.834 177.300 -0.224 0.000 1.271 316 P CA -0.601 62.001 63.100 -0.829 0.000 0.795 316 P CB 0.633 31.852 31.700 -0.802 0.000 1.101 317 S N -0.113 115.458 115.700 -0.214 0.000 2.546 317 S HA 0.300 4.766 4.470 -0.007 0.000 0.290 317 S C 1.466 176.107 174.600 0.068 0.000 1.290 317 S CA 1.159 59.311 58.200 -0.080 0.000 1.069 317 S CB -1.553 61.551 63.200 -0.160 0.000 0.846 317 S HN 0.874 nan 8.310 nan 0.000 0.495 318 G N 4.126 112.954 108.800 0.047 0.000 2.234 318 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.260 318 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.260 318 G C 0.009 174.907 174.900 -0.003 0.000 0.987 318 G CA 0.158 45.256 45.100 -0.003 0.000 0.625 318 G HN 0.704 nan 8.290 nan 0.000 0.532 319 W N 0.801 122.065 121.300 -0.060 0.000 2.257 319 W HA 0.529 5.186 4.660 -0.004 0.000 0.337 319 W C 0.935 177.466 176.519 0.021 0.000 1.321 319 W CA -0.012 57.329 57.345 -0.006 0.000 1.267 319 W CB 0.197 29.655 29.460 -0.002 0.000 1.187 319 W HN 0.160 nan 8.180 nan 0.000 0.565 320 I N 5.910 126.549 120.570 0.114 0.000 2.304 320 I HA 0.242 4.408 4.170 -0.007 0.000 0.291 320 I C -0.345 175.963 176.117 0.319 0.000 1.018 320 I CA -0.849 60.437 61.300 -0.024 0.000 1.260 320 I CB 0.027 37.915 38.000 -0.188 0.000 1.390 320 I HN 0.321 nan 8.210 nan 0.000 0.475 321 Y N 4.849 125.188 120.300 0.064 0.000 2.588 321 Y HA 0.933 5.478 4.550 -0.008 0.000 0.343 321 Y C -0.887 174.966 175.900 -0.077 0.000 1.065 321 Y CA -1.228 56.974 58.100 0.170 0.000 1.038 321 Y CB 1.216 39.772 38.460 0.161 0.000 1.297 321 Y HN 0.517 nan 8.280 nan 0.000 0.467 322 A N 1.207 123.910 122.820 -0.195 0.000 2.387 322 A HA 0.930 5.246 4.320 -0.007 0.000 0.303 322 A C -0.641 176.862 177.584 -0.135 0.000 1.145 322 A CA -0.341 51.385 52.037 -0.519 0.000 0.801 322 A CB 1.411 19.634 19.000 -1.295 0.000 1.342 322 A HN 1.256 nan 8.150 nan 0.000 0.440 323 T N -1.532 112.853 114.554 -0.281 0.000 2.906 323 T HA 0.649 4.995 4.350 -0.007 0.000 0.295 323 T C -1.142 173.520 174.700 -0.063 0.000 1.061 323 T CA -0.556 61.396 62.100 -0.247 0.000 1.000 323 T CB 1.268 69.825 68.868 -0.518 0.000 1.103 323 T HN 1.353 nan 8.240 nan 0.000 0.486 324 L N 1.290 122.572 121.223 0.098 0.000 2.386 324 L HA 0.754 5.090 4.340 -0.007 0.000 0.271 324 L C -0.605 176.314 176.870 0.081 0.000 0.993 324 L CA -0.193 54.784 54.840 0.228 0.000 0.819 324 L CB 2.431 44.733 42.059 0.405 0.000 1.294 324 L HN 0.922 nan 8.230 nan 0.000 0.414 325 T N 6.437 121.051 114.554 0.101 0.000 2.801 325 T HA 0.373 4.719 4.350 -0.007 0.000 0.306 325 T C -2.150 172.599 174.700 0.082 0.000 1.020 325 T CA -0.906 61.235 62.100 0.069 0.000 0.948 325 T CB 1.238 70.155 68.868 0.081 0.000 0.962 325 T HN 0.511 nan 8.240 nan 0.000 0.465 326 P HA 0.034 nan 4.420 nan 0.000 0.220 326 P C 0.286 177.617 177.300 0.052 0.000 1.152 326 P CA 0.472 63.609 63.100 0.061 0.000 0.812 326 P CB 0.151 31.882 31.700 0.052 0.000 0.792 327 V N -5.356 114.590 119.914 0.052 0.000 3.188 327 V HA 0.508 4.624 4.120 -0.007 0.000 0.305 327 V C -1.082 175.048 176.094 0.060 0.000 1.232 327 V CA -1.421 60.905 62.300 0.045 0.000 1.043 327 V CB 1.396 33.243 31.823 0.040 0.000 1.068 327 V HN -0.356 nan 8.190 nan 0.000 0.439 328 D N 1.035 121.466 120.400 0.052 0.000 2.583 328 D HA 0.261 4.897 4.640 -0.007 0.000 0.232 328 D C -0.290 176.086 176.300 0.126 0.000 1.128 328 D CA 0.635 54.694 54.000 0.099 0.000 0.859 328 D CB 0.802 41.640 40.800 0.063 0.000 1.169 328 D HN 0.989 nan 8.370 nan 0.000 0.481 329 C N 3.707 123.093 119.300 0.144 0.000 2.547 329 C HA 0.679 5.135 4.460 -0.007 0.000 0.313 329 C C -1.376 173.652 174.990 0.063 0.000 1.191 329 C CA -0.801 58.276 59.018 0.099 0.000 1.474 329 C CB 0.674 28.467 27.740 0.088 0.000 2.081 329 C HN 0.530 nan 8.230 nan 0.000 0.476 330 L N 5.582 126.810 121.223 0.008 0.000 2.349 330 L HA 0.905 5.241 4.340 -0.007 0.000 0.278 330 L C -0.151 176.585 176.870 -0.223 0.000 0.996 330 L CA 0.162 54.936 54.840 -0.109 0.000 0.825 330 L CB 1.308 43.318 42.059 -0.081 0.000 1.243 330 L HN 1.017 nan 8.230 nan 0.000 0.412 331 A N 3.689 126.281 122.820 -0.380 0.000 2.527 331 A HA 0.885 5.201 4.320 -0.007 0.000 0.293 331 A C -1.719 175.416 177.584 -0.748 0.000 1.117 331 A CA -0.437 51.314 52.037 -0.477 0.000 0.723 331 A CB 1.096 19.868 19.000 -0.381 0.000 1.313 331 A HN 0.487 nan 8.150 nan 0.000 0.411 332 F N -0.257 119.575 119.950 -0.196 0.000 2.546 332 F HA 0.822 5.344 4.527 -0.007 0.000 0.320 332 F C 0.544 175.981 175.800 -0.605 0.000 1.076 332 F CA 0.000 57.900 58.000 -0.167 0.000 0.928 332 F CB 2.507 41.572 39.000 0.109 0.000 1.189 332 F HN 0.911 nan 8.300 nan 0.000 0.465 333 A N 0.724 123.226 122.820 -0.530 0.000 2.609 333 A HA 0.939 5.255 4.320 -0.007 0.000 0.291 333 A C -0.990 175.983 177.584 -1.018 0.000 1.096 333 A CA -0.337 51.051 52.037 -1.081 0.000 0.684 333 A CB 1.685 20.341 19.000 -0.572 0.000 1.282 333 A HN 1.172 nan 8.150 nan 0.000 0.412 334 G N -0.080 107.876 108.800 -1.407 0.000 2.704 334 G HA2 0.652 4.608 3.960 -0.007 0.000 0.293 334 G HA3 0.652 4.608 3.960 -0.007 0.000 0.293 334 G C -1.653 173.057 174.900 -0.317 0.000 1.421 334 G CA -0.524 44.306 45.100 -0.450 0.000 0.870 334 G HN 0.763 nan 8.290 nan 0.000 0.492 335 H N -0.449 118.842 119.070 0.368 0.000 2.690 335 H HA 0.677 5.228 4.556 -0.007 0.000 0.368 335 H C -1.024 174.698 175.328 0.658 0.000 1.150 335 H CA -0.328 55.997 56.048 0.462 0.000 1.174 335 H CB 2.403 32.371 29.762 0.343 0.000 1.684 335 H HN 0.628 nan 8.280 nan 0.000 0.538 336 F N -0.325 119.942 119.950 0.527 0.000 2.668 336 F HA 0.578 5.102 4.527 -0.005 0.000 0.309 336 F C -2.051 173.932 175.800 0.304 0.000 1.117 336 F CA -1.182 57.088 58.000 0.449 0.000 0.951 336 F CB 1.229 40.450 39.000 0.368 0.000 1.323 336 F HN 0.202 nan 8.300 nan 0.000 0.451 337 L N 2.261 123.606 121.223 0.203 0.000 2.344 337 L HA 0.748 5.084 4.340 -0.007 0.000 0.272 337 L C -0.744 175.846 176.870 -0.466 0.000 1.035 337 L CA -0.846 53.769 54.840 -0.375 0.000 0.807 337 L CB 1.916 43.641 42.059 -0.557 0.000 1.237 337 L HN 1.010 nan 8.230 nan 0.000 0.442 338 H N -2.162 116.424 119.070 -0.806 0.000 2.981 338 H HA 0.328 4.881 4.556 -0.006 0.000 0.327 338 H C -0.402 174.813 175.328 -0.189 0.000 1.342 338 H CA -0.864 54.922 56.048 -0.436 0.000 1.123 338 H CB 0.955 30.810 29.762 0.155 0.000 1.851 338 H HN 0.274 nan 8.280 nan 0.000 0.531 339 S N -0.085 115.975 115.700 0.599 0.000 2.607 339 S HA 0.056 4.521 4.470 -0.007 0.000 0.224 339 S C 1.352 176.267 174.600 0.525 0.000 0.969 339 S CA 0.363 58.985 58.200 0.703 0.000 0.927 339 S CB -0.195 63.445 63.200 0.733 0.000 0.772 339 S HN 0.527 nan 8.310 nan 0.000 0.533 340 L N 0.388 121.947 121.223 0.559 0.000 2.509 340 L HA 0.196 4.532 4.340 -0.007 0.000 0.222 340 L C 0.625 177.639 176.870 0.240 0.000 1.123 340 L CA 0.516 55.579 54.840 0.370 0.000 0.856 340 L CB 0.132 42.420 42.059 0.381 0.000 0.985 340 L HN 0.103 nan 8.230 nan 0.000 0.456 341 S N -1.452 114.282 115.700 0.056 0.000 2.901 341 S HA 0.124 4.590 4.470 -0.007 0.000 0.248 341 S C 1.265 175.811 174.600 -0.090 0.000 1.021 341 S CA -0.341 57.818 58.200 -0.068 0.000 1.090 341 S CB 0.919 63.993 63.200 -0.211 0.000 1.039 341 S HN -0.069 nan 8.310 nan 0.000 0.514 342 V N 1.758 121.699 119.914 0.045 0.000 2.332 342 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 342 V C 2.537 178.671 176.094 0.068 0.000 1.055 342 V CA 2.204 64.569 62.300 0.109 0.000 1.038 342 V CB -0.335 31.622 31.823 0.223 0.000 0.651 342 V HN 0.637 nan 8.190 nan 0.000 0.450 343 E N -0.485 119.748 120.200 0.054 0.000 2.047 343 E HA -0.279 4.067 4.350 -0.007 0.000 0.191 343 E C 2.184 178.802 176.600 0.029 0.000 0.987 343 E CA 1.689 58.112 56.400 0.039 0.000 0.799 343 E CB -0.144 29.577 29.700 0.034 0.000 0.752 343 E HN 0.455 nan 8.360 nan 0.000 0.449 344 M N 1.029 120.634 119.600 0.008 0.000 2.117 344 M HA -0.194 4.282 4.480 -0.007 0.000 0.262 344 M C 1.959 178.256 176.300 -0.005 0.000 1.065 344 M CA 1.721 57.015 55.300 -0.009 0.000 1.114 344 M CB -0.108 32.476 32.600 -0.028 0.000 1.361 344 M HN 0.070 nan 8.290 nan 0.000 0.408 345 Q N -0.901 118.888 119.800 -0.017 0.000 2.061 345 Q HA -0.210 4.126 4.340 -0.007 0.000 0.204 345 Q C 2.041 178.126 176.000 0.142 0.000 0.984 345 Q CA 1.999 57.818 55.803 0.026 0.000 0.846 345 Q CB -0.282 28.448 28.738 -0.014 0.000 0.902 345 Q HN 0.472 nan 8.270 nan 0.000 0.421 346 M N -0.109 119.603 119.600 0.187 0.000 2.117 346 M HA -0.149 4.327 4.480 -0.007 0.000 0.262 346 M C 2.181 178.577 176.300 0.160 0.000 1.065 346 M CA 1.474 56.916 55.300 0.238 0.000 1.114 346 M CB -0.825 31.870 32.600 0.158 0.000 1.361 346 M HN 0.089 nan 8.290 nan 0.000 0.408 347 R N 0.845 121.395 120.500 0.084 0.000 2.083 347 R HA -0.077 4.259 4.340 -0.007 0.000 0.237 347 R C 2.141 178.467 176.300 0.042 0.000 1.137 347 R CA 2.115 58.246 56.100 0.052 0.000 0.951 347 R CB -0.688 29.627 30.300 0.025 0.000 0.851 347 R HN 0.315 nan 8.270 nan 0.000 0.434 348 A N -0.605 122.232 122.820 0.028 0.000 1.902 348 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 348 A C 2.144 179.729 177.584 0.002 0.000 1.181 348 A CA 1.477 53.518 52.037 0.008 0.000 0.623 348 A CB -1.006 17.981 19.000 -0.022 0.000 0.818 348 A HN 0.582 nan 8.150 nan 0.000 0.443 349 Y N 1.001 121.186 120.300 -0.191 0.000 2.181 349 Y HA -0.191 4.352 4.550 -0.011 0.000 0.288 349 Y C 2.237 178.082 175.900 -0.091 0.000 1.146 349 Y CA 2.067 59.996 58.100 -0.285 0.000 1.164 349 Y CB -0.391 37.777 38.460 -0.486 0.000 0.982 349 Y HN 0.516 nan 8.280 nan 0.000 0.515 350 E N -1.015 119.180 120.200 -0.009 0.000 2.077 350 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 350 E C 2.278 178.833 176.600 -0.075 0.000 0.989 350 E CA 1.530 57.901 56.400 -0.048 0.000 0.800 350 E CB -0.284 29.437 29.700 0.034 0.000 0.746 350 E HN 0.296 nan 8.360 nan 0.000 0.452 351 V N 2.354 122.246 119.914 -0.038 0.000 2.295 351 V HA -0.299 3.817 4.120 -0.007 0.000 0.246 351 V C 2.454 178.507 176.094 -0.069 0.000 1.049 351 V CA 2.363 64.647 62.300 -0.026 0.000 1.024 351 V CB -0.724 31.127 31.823 0.045 0.000 0.648 351 V HN 0.425 nan 8.190 nan 0.000 0.447 352 E N 0.277 120.423 120.200 -0.091 0.000 2.204 352 E HA -0.226 4.120 4.350 -0.007 0.000 0.194 352 E C 2.251 178.748 176.600 -0.172 0.000 0.989 352 E CA 1.028 57.361 56.400 -0.112 0.000 0.824 352 E CB -0.341 29.311 29.700 -0.080 0.000 0.756 352 E HN 0.506 nan 8.360 nan 0.000 0.477 353 R N 0.515 120.858 120.500 -0.260 0.000 2.115 353 R HA 0.026 4.361 4.340 -0.007 0.000 0.230 353 R C 2.500 178.718 176.300 -0.137 0.000 1.111 353 R CA 1.371 57.325 56.100 -0.244 0.000 0.976 353 R CB -0.095 30.010 30.300 -0.325 0.000 0.870 353 R HN 0.168 nan 8.270 nan 0.000 0.445 354 R N 0.211 120.644 120.500 -0.111 0.000 2.115 354 R HA -0.010 4.326 4.340 -0.007 0.000 0.226 354 R C 2.192 178.437 176.300 -0.092 0.000 1.100 354 R CA 0.863 56.915 56.100 -0.081 0.000 0.980 354 R CB -0.134 30.128 30.300 -0.062 0.000 0.875 354 R HN 0.207 nan 8.270 nan 0.000 0.445 355 L N 0.897 122.054 121.223 -0.111 0.000 2.217 355 L HA -0.067 4.269 4.340 -0.007 0.000 0.211 355 L C 0.313 177.113 176.870 -0.117 0.000 1.107 355 L CA 0.751 55.513 54.840 -0.131 0.000 0.783 355 L CB -0.243 41.721 42.059 -0.159 0.000 0.919 355 L HN 0.133 nan 8.230 nan 0.000 0.442 356 K N 0.162 120.500 120.400 -0.104 0.000 3.653 356 K HA -0.208 4.108 4.320 -0.007 0.000 0.275 356 K C 0.558 177.108 176.600 -0.084 0.000 0.962 356 K CA 0.001 56.236 56.287 -0.087 0.000 0.773 356 K CB -1.546 30.909 32.500 -0.074 0.000 1.463 356 K HN 0.326 nan 8.250 nan 0.000 0.450 357 L N -0.231 120.940 121.223 -0.086 0.000 2.286 357 L HA 0.081 4.417 4.340 -0.007 0.000 0.203 357 L C 1.309 178.144 176.870 -0.059 0.000 1.068 357 L CA 0.771 55.561 54.840 -0.083 0.000 0.811 357 L CB 0.066 42.067 42.059 -0.096 0.000 0.989 357 L HN 0.706 nan 8.230 nan 0.000 0.467 358 G N 0.754 109.526 108.800 -0.046 0.000 2.374 358 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.289 358 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.289 358 G C 0.732 175.615 174.900 -0.030 0.000 1.004 358 G CA 0.520 45.602 45.100 -0.029 0.000 1.292 358 G HN 0.500 nan 8.290 nan 0.000 0.502 359 S N -0.548 115.135 115.700 -0.029 0.000 2.607 359 S HA 0.605 5.071 4.470 -0.007 0.000 0.224 359 S C 2.673 177.251 174.600 -0.036 0.000 0.969 359 S CA 1.886 60.061 58.200 -0.042 0.000 0.927 359 S CB -0.457 62.715 63.200 -0.048 0.000 0.772 359 S HN 2.642 nan 8.310 nan 0.000 0.533 360 L N -1.790 119.423 121.223 -0.016 0.000 5.272 360 L HA -0.272 4.064 4.340 -0.007 0.000 0.439 360 L C 1.915 178.785 176.870 0.000 0.000 1.014 360 L CA 2.864 57.700 54.840 -0.006 0.000 1.156 360 L CB -2.579 39.470 42.059 -0.015 0.000 1.767 360 L HN 1.143 nan 8.230 nan 0.000 0.703 361 T N -2.448 112.093 114.554 -0.022 0.000 3.174 361 T HA 0.477 4.823 4.350 -0.007 0.000 0.269 361 T C 0.613 175.306 174.700 -0.012 0.000 1.017 361 T CA 0.792 62.868 62.100 -0.039 0.000 0.899 361 T CB -0.002 68.793 68.868 -0.121 0.000 1.077 361 T HN 1.028 nan 8.240 nan 0.000 0.552 362 Q N 0.383 120.201 119.800 0.030 0.000 2.386 362 Q HA 0.255 4.591 4.340 -0.007 0.000 0.282 362 Q C -0.916 175.173 176.000 0.148 0.000 1.050 362 Q CA -0.314 55.542 55.803 0.089 0.000 0.918 362 Q CB 0.246 29.037 28.738 0.089 0.000 1.266 362 Q HN 0.543 nan 8.270 nan 0.000 0.423 363 F N 6.399 126.396 119.950 0.079 0.000 2.439 363 F HA 0.287 4.812 4.527 -0.003 0.000 0.356 363 F C -1.811 174.099 175.800 0.183 0.000 1.161 363 F CA -2.213 55.870 58.000 0.138 0.000 1.151 363 F CB 0.659 39.764 39.000 0.176 0.000 1.222 363 F HN 0.417 nan 8.300 nan 0.000 0.558 364 P HA -0.011 nan 4.420 nan 0.000 0.271 364 P C -0.629 176.896 177.300 0.374 0.000 1.216 364 P CA 0.125 63.359 63.100 0.224 0.000 0.776 364 P CB 0.610 32.358 31.700 0.080 0.000 0.881 365 N N 0.392 119.319 118.700 0.378 0.000 2.735 365 N HA -0.236 4.500 4.740 -0.007 0.000 0.248 365 N C 0.567 176.407 175.510 0.549 0.000 1.083 365 N CA 0.395 53.708 53.050 0.438 0.000 0.703 365 N CB -1.419 37.383 38.487 0.524 0.000 1.005 365 N HN 0.494 nan 8.380 nan 0.000 0.550 366 F N 1.255 121.418 119.950 0.355 0.000 2.095 366 F HA -0.192 4.328 4.527 -0.011 0.000 0.298 366 F C 2.157 177.948 175.800 -0.015 0.000 1.104 366 F CA 1.949 59.998 58.000 0.082 0.000 1.232 366 F CB 0.046 38.879 39.000 -0.279 0.000 0.987 366 F HN 0.155 nan 8.300 nan 0.000 0.475 367 E N -0.479 119.710 120.200 -0.018 0.000 2.077 367 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 367 E C 2.095 178.688 176.600 -0.011 0.000 0.989 367 E CA 1.825 58.056 56.400 -0.282 0.000 0.800 367 E CB -0.416 28.942 29.700 -0.570 0.000 0.746 367 E HN 0.422 nan 8.360 nan 0.000 0.452 368 T N 1.104 115.744 114.554 0.143 0.000 2.720 368 T HA -0.192 4.153 4.350 -0.007 0.000 0.268 368 T C 2.050 176.792 174.700 0.070 0.000 1.037 368 T CA 1.290 63.425 62.100 0.060 0.000 1.144 368 T CB -0.268 68.607 68.868 0.011 0.000 0.864 368 T HN 0.266 nan 8.240 nan 0.000 0.444 369 A N 0.673 123.722 122.820 0.382 0.000 1.902 369 A HA -0.126 4.190 4.320 -0.007 0.000 0.217 369 A C 2.717 180.478 177.584 0.295 0.000 1.181 369 A CA 1.521 53.891 52.037 0.554 0.000 0.623 369 A CB -1.348 18.040 19.000 0.646 0.000 0.818 369 A HN 0.642 nan 8.150 nan 0.000 0.443 370 C N -2.614 116.733 119.300 0.077 0.000 2.429 370 C HA -0.171 4.285 4.460 -0.007 0.000 0.277 370 C C 2.417 177.526 174.990 0.198 0.000 1.262 370 C CA 0.610 59.656 59.018 0.046 0.000 1.733 370 C CB -1.857 25.905 27.740 0.037 0.000 2.010 370 C HN 0.829 nan 8.230 nan 0.000 0.483 371 W N -0.697 120.694 121.300 0.152 0.000 2.335 371 W HA -0.170 4.489 4.660 -0.001 0.000 0.311 371 W C 2.524 179.027 176.519 -0.026 0.000 1.213 371 W CA 1.010 58.260 57.345 -0.158 0.000 1.274 371 W CB -0.731 28.318 29.460 -0.685 0.000 1.148 371 W HN 0.295 nan 8.180 nan 0.000 0.498 372 Y N -0.651 119.759 120.300 0.182 0.000 2.224 372 Y HA -0.276 4.270 4.550 -0.007 0.000 0.289 372 Y C 2.441 178.382 175.900 0.068 0.000 1.146 372 Y CA 1.513 59.717 58.100 0.173 0.000 1.182 372 Y CB -1.325 37.184 38.460 0.081 0.000 0.983 372 Y HN -0.060 nan 8.280 nan 0.000 0.524 373 M N 0.086 119.714 119.600 0.048 0.000 2.117 373 M HA -0.055 4.420 4.480 -0.007 0.000 0.262 373 M C 2.324 178.547 176.300 -0.128 0.000 1.065 373 M CA 2.080 57.154 55.300 -0.376 0.000 1.114 373 M CB -1.196 30.786 32.600 -1.029 0.000 1.361 373 M HN 0.170 nan 8.290 nan 0.000 0.408 374 G N -0.240 108.658 108.800 0.163 0.000 2.446 374 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.217 374 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.217 374 G C 1.654 176.666 174.900 0.187 0.000 1.168 374 G CA 1.240 46.544 45.100 0.340 0.000 0.771 374 G HN 0.575 nan 8.290 nan 0.000 0.551 375 K N 0.024 120.539 120.400 0.193 0.000 2.057 375 K HA -0.207 4.109 4.320 -0.007 0.000 0.207 375 K C 2.231 178.840 176.600 0.015 0.000 1.049 375 K CA 1.710 58.040 56.287 0.072 0.000 0.931 375 K CB -0.351 32.209 32.500 0.099 0.000 0.714 375 K HN 0.510 nan 8.250 nan 0.000 0.440 376 H N 0.528 119.530 119.070 -0.114 0.000 2.353 376 H HA -0.074 4.477 4.556 -0.008 0.000 0.300 376 H C 1.903 177.091 175.328 -0.234 0.000 1.090 376 H CA 1.947 57.841 56.048 -0.257 0.000 1.327 376 H CB -0.159 29.186 29.762 -0.694 0.000 1.383 376 H HN 0.161 nan 8.280 nan 0.000 0.508 377 L N -0.498 120.511 121.223 -0.356 0.000 2.017 377 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 377 L C 2.485 179.245 176.870 -0.183 0.000 1.073 377 L CA 0.967 55.590 54.840 -0.361 0.000 0.745 377 L CB -0.486 41.485 42.059 -0.147 0.000 0.894 377 L HN 0.328 nan 8.230 nan 0.000 0.432 378 L N 0.230 121.448 121.223 -0.009 0.000 1.990 378 L HA -0.277 4.059 4.340 -0.007 0.000 0.213 378 L C 2.403 179.272 176.870 -0.001 0.000 1.072 378 L CA 1.917 56.806 54.840 0.081 0.000 0.755 378 L CB -0.584 41.495 42.059 0.034 0.000 0.889 378 L HN 0.245 nan 8.230 nan 0.000 0.432 379 E N -0.747 119.386 120.200 -0.111 0.000 2.085 379 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 379 E C 2.150 178.643 176.600 -0.178 0.000 0.994 379 E CA 1.187 57.513 56.400 -0.123 0.000 0.801 379 E CB -0.335 29.293 29.700 -0.120 0.000 0.743 379 E HN 0.671 nan 8.360 nan 0.000 0.453 380 A N 0.602 123.208 122.820 -0.356 0.000 1.930 380 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 380 A C 1.844 179.252 177.584 -0.292 0.000 1.175 380 A CA 1.010 52.820 52.037 -0.378 0.000 0.627 380 A CB -0.603 18.049 19.000 -0.579 0.000 0.815 380 A HN 0.147 nan 8.150 nan 0.000 0.443 381 F N 0.469 120.275 119.950 -0.240 0.000 2.102 381 F HA -0.122 4.399 4.527 -0.010 0.000 0.298 381 F C 2.310 177.879 175.800 -0.384 0.000 1.105 381 F CA 1.860 59.685 58.000 -0.292 0.000 1.239 381 F CB -0.327 38.544 39.000 -0.215 0.000 0.991 381 F HN 0.141 nan 8.300 nan 0.000 0.474 382 K N -0.434 119.977 120.400 0.017 0.000 2.147 382 K HA -0.105 4.211 4.320 -0.007 0.000 0.205 382 K C 2.368 178.981 176.600 0.021 0.000 1.049 382 K CA 1.120 57.448 56.287 0.069 0.000 0.936 382 K CB -0.812 31.736 32.500 0.081 0.000 0.722 382 K HN 0.379 nan 8.250 nan 0.000 0.446 383 G N 1.245 110.021 108.800 -0.040 0.000 2.408 383 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.217 383 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.217 383 G C 1.597 176.475 174.900 -0.036 0.000 1.150 383 G CA 1.025 46.106 45.100 -0.032 0.000 0.776 383 G HN 0.408 nan 8.290 nan 0.000 0.542 384 S N 0.205 115.844 115.700 -0.103 0.000 2.402 384 S HA -0.148 4.318 4.470 -0.007 0.000 0.229 384 S C 2.089 176.677 174.600 -0.021 0.000 1.021 384 S CA 1.342 59.489 58.200 -0.089 0.000 0.974 384 S CB -0.654 62.465 63.200 -0.135 0.000 0.800 384 S HN 0.438 nan 8.310 nan 0.000 0.484 385 H N 2.071 121.167 119.070 0.042 0.000 2.387 385 H HA 0.039 4.590 4.556 -0.008 0.000 0.299 385 H C 2.537 177.874 175.328 0.015 0.000 1.099 385 H CA 1.980 58.045 56.048 0.028 0.000 1.315 385 H CB -0.549 29.228 29.762 0.024 0.000 1.380 385 H HN 0.747 nan 8.280 nan 0.000 0.513 386 K N 0.635 121.113 120.400 0.131 0.000 2.361 386 K HA 0.154 4.469 4.320 -0.007 0.000 0.194 386 K C 2.157 178.784 176.600 0.045 0.000 1.032 386 K CA 0.797 57.128 56.287 0.074 0.000 1.048 386 K CB -0.057 32.477 32.500 0.057 0.000 0.842 386 K HN 0.506 nan 8.250 nan 0.000 0.526 387 S N -2.437 113.284 115.700 0.036 0.000 2.497 387 S HA 0.358 4.823 4.470 -0.007 0.000 0.218 387 S C 1.972 176.587 174.600 0.024 0.000 1.023 387 S CA 0.990 59.202 58.200 0.021 0.000 0.913 387 S CB 0.313 63.518 63.200 0.007 0.000 0.800 387 S HN 1.449 nan 8.310 nan 0.000 0.505 388 G N 0.975 109.797 108.800 0.035 0.000 2.205 388 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.261 388 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.261 388 G C 0.250 175.165 174.900 0.024 0.000 0.980 388 G CA 0.389 45.512 45.100 0.037 0.000 0.632 388 G HN 1.184 nan 8.290 nan 0.000 0.533 389 K N 1.345 121.750 120.400 0.009 0.000 2.273 389 K HA 0.653 4.969 4.320 -0.007 0.000 0.287 389 K C 0.625 177.216 176.600 -0.016 0.000 1.089 389 K CA -0.269 56.017 56.287 -0.002 0.000 0.909 389 K CB 0.432 32.928 32.500 -0.007 0.000 1.123 389 K HN 0.432 nan 8.250 nan 0.000 0.473 390 Q N 1.422 121.220 119.800 -0.004 0.000 2.349 390 Q HA 0.121 4.457 4.340 -0.007 0.000 0.287 390 Q C 0.178 176.151 176.000 -0.045 0.000 1.044 390 Q CA 0.120 55.918 55.803 -0.008 0.000 0.918 390 Q CB 0.520 29.266 28.738 0.014 0.000 1.242 390 Q HN 0.648 nan 8.270 nan 0.000 0.405 391 L N 4.435 125.605 121.223 -0.089 0.000 2.461 391 L HA 0.142 4.478 4.340 -0.007 0.000 0.272 391 L C -1.807 174.995 176.870 -0.113 0.000 1.197 391 L CA -1.719 53.021 54.840 -0.166 0.000 0.836 391 L CB -0.098 41.749 42.059 -0.354 0.000 1.105 391 L HN 0.358 nan 8.230 nan 0.000 0.477 392 P HA 0.037 nan 4.420 nan 0.000 0.266 392 P C -2.034 175.203 177.300 -0.106 0.000 1.195 392 P CA -0.887 62.165 63.100 -0.080 0.000 0.768 392 P CB 0.066 31.707 31.700 -0.098 0.000 0.838 393 P HA -0.234 nan 4.420 nan 0.000 0.216 393 P C 1.420 178.743 177.300 0.038 0.000 1.150 393 P CA 1.558 64.677 63.100 0.031 0.000 0.843 393 P CB -0.514 31.227 31.700 0.069 0.000 0.787 394 H N -0.763 118.334 119.070 0.045 0.000 2.423 394 H HA -0.013 4.538 4.556 -0.009 0.000 0.297 394 H C 1.806 177.174 175.328 0.066 0.000 1.075 394 H CA 0.937 57.023 56.048 0.063 0.000 1.342 394 H CB -1.159 28.652 29.762 0.081 0.000 1.395 394 H HN 0.146 nan 8.280 nan 0.000 0.530 395 L N 0.795 121.700 121.223 -0.530 0.000 2.093 395 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 395 L C 2.915 179.698 176.870 -0.146 0.000 1.085 395 L CA 0.786 55.431 54.840 -0.324 0.000 0.755 395 L CB -0.211 41.597 42.059 -0.417 0.000 0.904 395 L HN 0.127 nan 8.230 nan 0.000 0.435 396 V N -0.433 119.425 119.914 -0.093 0.000 2.358 396 V HA -0.296 3.820 4.120 -0.007 0.000 0.246 396 V C 2.417 178.554 176.094 0.073 0.000 1.047 396 V CA 1.820 64.160 62.300 0.068 0.000 1.035 396 V CB -0.513 31.377 31.823 0.112 0.000 0.658 396 V HN 0.430 nan 8.190 nan 0.000 0.452 397 Q N 1.100 120.931 119.800 0.051 0.000 2.135 397 Q HA -0.112 4.224 4.340 -0.007 0.000 0.204 397 Q C 2.153 178.181 176.000 0.047 0.000 0.981 397 Q CA 2.233 58.069 55.803 0.054 0.000 0.856 397 Q CB -0.976 27.806 28.738 0.073 0.000 0.902 397 Q HN 0.554 nan 8.270 nan 0.000 0.425 398 G N -0.029 108.807 108.800 0.060 0.000 2.446 398 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.217 398 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.217 398 G C 1.504 176.404 174.900 0.001 0.000 1.168 398 G CA 1.149 46.288 45.100 0.066 0.000 0.771 398 G HN 0.552 nan 8.290 nan 0.000 0.551 399 A N 0.612 123.439 122.820 0.013 0.000 1.908 399 A HA -0.069 4.247 4.320 -0.007 0.000 0.218 399 A C 2.226 179.786 177.584 -0.040 0.000 1.181 399 A CA 2.227 54.277 52.037 0.022 0.000 0.627 399 A CB -0.468 18.656 19.000 0.207 0.000 0.818 399 A HN 0.409 nan 8.150 nan 0.000 0.445 400 K N -0.435 119.956 120.400 -0.015 0.000 2.032 400 K HA -0.121 4.194 4.320 -0.007 0.000 0.209 400 K C 1.839 178.368 176.600 -0.118 0.000 1.048 400 K CA 1.735 57.991 56.287 -0.051 0.000 0.927 400 K CB -0.329 32.160 32.500 -0.018 0.000 0.712 400 K HN 0.520 nan 8.250 nan 0.000 0.441 401 I N 1.066 121.571 120.570 -0.109 0.000 2.179 401 I HA -0.309 3.857 4.170 -0.007 0.000 0.242 401 I C 2.200 178.129 176.117 -0.313 0.000 1.088 401 I CA 1.108 62.317 61.300 -0.151 0.000 1.357 401 I CB -0.190 37.767 38.000 -0.072 0.000 1.051 401 I HN 0.175 nan 8.210 nan 0.000 0.409 402 L N 0.224 121.210 121.223 -0.394 0.000 2.046 402 L HA -0.234 4.102 4.340 -0.007 0.000 0.208 402 L C 2.338 178.494 176.870 -1.191 0.000 1.077 402 L CA 1.344 55.681 54.840 -0.838 0.000 0.747 402 L CB -0.689 40.907 42.059 -0.772 0.000 0.896 402 L HN 0.291 nan 8.230 nan 0.000 0.432 403 N N 0.358 118.678 118.700 -0.633 0.000 2.120 403 N HA -0.146 4.590 4.740 -0.007 0.000 0.188 403 N C 1.819 177.127 175.510 -0.336 0.000 1.024 403 N CA 1.470 54.305 53.050 -0.359 0.000 0.852 403 N CB -0.433 37.991 38.487 -0.106 0.000 1.003 403 N HN 0.285 nan 8.380 nan 0.000 0.424 404 G N -0.010 108.595 108.800 -0.325 0.000 2.476 404 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.218 404 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.218 404 G C 1.593 176.241 174.900 -0.421 0.000 1.164 404 G CA 1.366 46.299 45.100 -0.278 0.000 0.768 404 G HN 0.492 nan 8.290 nan 0.000 0.560 405 A N 0.542 122.954 122.820 -0.680 0.000 1.877 405 A HA 0.087 4.403 4.320 -0.007 0.000 0.216 405 A C 2.188 178.988 177.584 -1.308 0.000 1.186 405 A CA 1.695 53.047 52.037 -1.142 0.000 0.620 405 A CB -0.604 17.562 19.000 -1.390 0.000 0.822 405 A HN 0.252 nan 8.150 nan 0.000 0.443 406 F N 0.235 119.608 119.950 -0.962 0.000 2.126 406 F HA -0.165 4.363 4.527 0.002 0.000 0.299 406 F C 2.528 178.220 175.800 -0.180 0.000 1.096 406 F CA 1.276 58.906 58.000 -0.617 0.000 1.255 406 F CB -0.968 37.822 39.000 -0.351 0.000 0.997 406 F HN 0.191 nan 8.300 nan 0.000 0.479 407 R N 0.201 120.694 120.500 -0.011 0.000 2.083 407 R HA -0.161 4.175 4.340 -0.007 0.000 0.237 407 R C 2.464 178.767 176.300 0.006 0.000 1.137 407 R CA 1.920 58.036 56.100 0.027 0.000 0.951 407 R CB -0.934 29.354 30.300 -0.020 0.000 0.851 407 R HN 0.405 nan 8.270 nan 0.000 0.434 408 S N -0.126 115.496 115.700 -0.129 0.000 2.402 408 S HA -0.121 4.345 4.470 -0.007 0.000 0.229 408 S C 1.497 176.138 174.600 0.068 0.000 1.021 408 S CA 0.581 58.743 58.200 -0.063 0.000 0.974 408 S CB -0.251 62.867 63.200 -0.137 0.000 0.800 408 S HN 0.395 nan 8.310 nan 0.000 0.484 409 W N 2.812 124.067 121.300 -0.074 0.000 2.800 409 W HA 0.272 4.936 4.660 0.006 0.000 0.249 409 W C 1.856 178.419 176.519 0.072 0.000 1.294 409 W CA 0.947 58.140 57.345 -0.254 0.000 1.402 409 W CB -1.275 28.049 29.460 -0.226 0.000 1.126 409 W HN 0.627 nan 8.180 nan 0.000 0.652 410 T N -3.571 111.183 114.554 0.334 0.000 3.170 410 T HA 0.420 4.766 4.350 -0.007 0.000 0.288 410 T C 0.413 175.223 174.700 0.183 0.000 0.992 410 T CA -0.028 62.240 62.100 0.279 0.000 0.909 410 T CB -0.268 68.783 68.868 0.305 0.000 1.133 410 T HN -0.100 nan 8.240 nan 0.000 0.530 411 K N 1.086 121.582 120.400 0.159 0.000 2.144 411 K HA 0.816 5.132 4.320 -0.007 0.000 0.270 411 K C 1.109 177.776 176.600 0.111 0.000 1.005 411 K CA 0.148 56.504 56.287 0.113 0.000 0.932 411 K CB -0.116 32.437 32.500 0.087 0.000 1.021 411 K HN 0.928 nan 8.250 nan 0.000 0.462 412 K N -0.839 119.611 120.400 0.085 0.000 1.770 412 K HA -0.309 4.007 4.320 -0.007 0.000 0.116 412 K C 2.082 178.732 176.600 0.085 0.000 1.151 412 K CA 4.246 60.578 56.287 0.074 0.000 0.383 412 K CB -2.188 30.352 32.500 0.067 0.000 0.607 412 K HN 2.169 nan 8.250 nan 0.000 0.907 413 Q N -0.301 119.550 119.800 0.086 0.000 2.425 413 Q HA 0.651 4.987 4.340 -0.007 0.000 0.204 413 Q C 2.863 178.935 176.000 0.120 0.000 0.933 413 Q CA 1.919 57.774 55.803 0.086 0.000 0.939 413 Q CB -0.486 28.293 28.738 0.068 0.000 1.044 413 Q HN 1.970 nan 8.270 nan 0.000 0.513 414 A N 0.777 123.695 122.820 0.163 0.000 1.877 414 A HA 0.136 4.452 4.320 -0.007 0.000 0.216 414 A C 2.696 180.460 177.584 0.300 0.000 1.186 414 A CA 2.543 54.737 52.037 0.262 0.000 0.620 414 A CB -1.135 18.045 19.000 0.300 0.000 0.822 414 A HN 1.427 nan 8.150 nan 0.000 0.443 415 L N -0.765 120.599 121.223 0.236 0.000 2.151 415 L HA -0.014 4.321 4.340 -0.007 0.000 0.215 415 L C 2.873 179.847 176.870 0.173 0.000 1.084 415 L CA 3.065 58.038 54.840 0.221 0.000 0.764 415 L CB -2.336 39.811 42.059 0.148 0.000 0.891 415 L HN 0.766 nan 8.230 nan 0.000 0.435 416 A N -0.322 122.573 122.820 0.125 0.000 1.836 416 A HA -0.125 4.191 4.320 -0.007 0.000 0.215 416 A C 2.484 180.098 177.584 0.050 0.000 1.214 416 A CA 3.115 55.194 52.037 0.071 0.000 0.636 416 A CB -1.358 17.672 19.000 0.050 0.000 0.847 416 A HN 1.262 nan 8.150 nan 0.000 0.451 417 E N -1.012 119.195 120.200 0.012 0.000 2.333 417 E HA -0.225 4.121 4.350 -0.007 0.000 0.198 417 E C 1.744 178.252 176.600 -0.153 0.000 1.007 417 E CA 1.584 57.930 56.400 -0.089 0.000 0.845 417 E CB -0.938 28.666 29.700 -0.159 0.000 0.766 417 E HN 0.817 nan 8.360 nan 0.000 0.507 418 H N -1.381 117.725 119.070 0.059 0.000 2.547 418 H HA 0.143 4.696 4.556 -0.004 0.000 0.272 418 H C 1.927 177.290 175.328 0.058 0.000 0.971 418 H CA 1.038 57.121 56.048 0.058 0.000 1.245 418 H CB 0.487 30.338 29.762 0.148 0.000 1.440 418 H HN 0.625 nan 8.280 nan 0.000 0.540 419 E N 1.181 121.461 120.200 0.134 0.000 2.265 419 E HA -0.157 4.189 4.350 -0.007 0.000 0.196 419 E C 1.410 177.994 176.600 -0.026 0.000 0.996 419 E CA 0.760 57.178 56.400 0.031 0.000 0.832 419 E CB 0.162 29.869 29.700 0.012 0.000 0.756 419 E HN 0.187 nan 8.360 nan 0.000 0.491 420 D N 0.312 120.709 120.400 -0.004 0.000 2.264 420 D HA -0.111 4.525 4.640 -0.007 0.000 0.208 420 D C 0.960 177.249 176.300 -0.019 0.000 0.966 420 D CA 0.844 54.834 54.000 -0.017 0.000 0.864 420 D CB 0.199 40.995 40.800 -0.007 0.000 0.933 420 D HN 0.288 nan 8.370 nan 0.000 0.499 421 E N -0.763 119.435 120.200 -0.003 0.000 2.481 421 E HA 0.065 4.411 4.350 -0.007 0.000 0.198 421 E C -0.019 176.508 176.600 -0.121 0.000 1.027 421 E CA -0.380 56.024 56.400 0.006 0.000 0.900 421 E CB 0.749 30.499 29.700 0.084 0.000 0.993 421 E HN 0.162 nan 8.360 nan 0.000 0.482 422 L N 2.544 123.612 121.223 -0.258 0.000 2.367 422 L HA 0.234 4.570 4.340 -0.007 0.000 0.275 422 L C -2.520 173.973 176.870 -0.627 0.000 1.129 422 L CA -1.802 52.647 54.840 -0.651 0.000 0.839 422 L CB 0.444 42.130 42.059 -0.623 0.000 1.133 422 L HN -0.234 nan 8.230 nan 0.000 0.453 423 P HA 0.113 nan 4.420 nan 0.000 0.274 423 P C -1.229 175.825 177.300 -0.411 0.000 1.231 423 P CA -0.495 62.155 63.100 -0.750 0.000 0.790 423 P CB 0.352 31.287 31.700 -1.275 0.000 0.951 424 E N 3.191 123.237 120.200 -0.256 0.000 2.502 424 E HA -0.181 4.165 4.350 -0.007 0.000 0.261 424 E C -0.290 176.228 176.600 -0.136 0.000 0.974 424 E CA 0.419 56.633 56.400 -0.311 0.000 0.936 424 E CB -0.547 28.883 29.700 -0.450 0.000 0.926 424 E HN 0.650 nan 8.360 nan 0.000 0.459 425 H N -0.381 118.713 119.070 0.041 0.000 3.428 425 H HA -0.172 4.380 4.556 -0.007 0.000 0.204 425 H C -0.603 174.745 175.328 0.034 0.000 1.078 425 H CA 0.573 56.642 56.048 0.035 0.000 1.183 425 H CB -1.964 27.818 29.762 0.033 0.000 1.132 425 H HN 0.488 nan 8.280 nan 0.000 0.323 426 F N 1.780 121.642 119.950 -0.146 0.000 2.412 426 F HA 0.252 4.774 4.527 -0.009 0.000 0.348 426 F C 0.810 176.477 175.800 -0.223 0.000 1.102 426 F CA -0.267 57.589 58.000 -0.241 0.000 1.196 426 F CB 0.719 39.434 39.000 -0.474 0.000 1.144 426 F HN -0.130 nan 8.300 nan 0.000 0.541 427 K N 5.631 125.957 120.400 -0.124 0.000 2.478 427 K HA 0.239 4.555 4.320 -0.007 0.000 0.236 427 K C -2.137 174.401 176.600 -0.103 0.000 1.021 427 K CA -1.698 54.530 56.287 -0.099 0.000 1.010 427 K CB 1.222 33.672 32.500 -0.084 0.000 1.331 427 K HN 0.251 nan 8.250 nan 0.000 0.470 428 P HA -0.222 nan 4.420 nan 0.000 0.215 428 P C 1.515 178.846 177.300 0.051 0.000 1.157 428 P CA 1.415 64.475 63.100 -0.067 0.000 0.868 428 P CB 0.315 31.962 31.700 -0.089 0.000 0.788 429 S N -1.060 114.659 115.700 0.032 0.000 2.370 429 S HA -0.276 4.190 4.470 -0.007 0.000 0.226 429 S C 2.402 177.020 174.600 0.030 0.000 1.033 429 S CA 1.904 60.132 58.200 0.046 0.000 1.011 429 S CB -1.863 61.355 63.200 0.029 0.000 0.852 429 S HN 0.241 nan 8.310 nan 0.000 0.457 430 Q N 1.263 121.062 119.800 -0.001 0.000 2.084 430 Q HA 0.120 4.456 4.340 -0.007 0.000 0.202 430 Q C 2.312 178.306 176.000 -0.009 0.000 0.978 430 Q CA 1.636 57.430 55.803 -0.016 0.000 0.844 430 Q CB -1.282 27.430 28.738 -0.044 0.000 0.898 430 Q HN 0.616 nan 8.270 nan 0.000 0.426 431 L N -0.068 121.149 121.223 -0.010 0.000 2.017 431 L HA -0.046 4.290 4.340 -0.007 0.000 0.208 431 L C 2.446 179.373 176.870 0.094 0.000 1.073 431 L CA 1.942 56.792 54.840 0.017 0.000 0.745 431 L CB -0.400 41.660 42.059 0.002 0.000 0.894 431 L HN 0.514 nan 8.230 nan 0.000 0.432 432 I N -0.007 120.644 120.570 0.136 0.000 2.226 432 I HA -0.297 3.868 4.170 -0.007 0.000 0.245 432 I C 2.844 179.006 176.117 0.075 0.000 1.100 432 I CA 1.772 63.166 61.300 0.158 0.000 1.374 432 I CB -0.743 37.357 38.000 0.168 0.000 1.057 432 I HN 0.334 nan 8.210 nan 0.000 0.413 433 K N 0.071 120.498 120.400 0.044 0.000 2.103 433 K HA -0.167 4.149 4.320 -0.007 0.000 0.204 433 K C 1.658 178.254 176.600 -0.006 0.000 1.052 433 K CA 1.869 58.163 56.287 0.012 0.000 0.945 433 K CB -0.917 31.586 32.500 0.005 0.000 0.722 433 K HN 0.311 nan 8.250 nan 0.000 0.443 434 D N 0.539 120.937 120.400 -0.002 0.000 2.117 434 D HA -0.042 4.594 4.640 -0.007 0.000 0.198 434 D C 1.961 178.239 176.300 -0.038 0.000 0.982 434 D CA 0.838 54.827 54.000 -0.019 0.000 0.828 434 D CB -0.107 40.685 40.800 -0.013 0.000 0.967 434 D HN 0.351 nan 8.370 nan 0.000 0.464 435 L N 0.728 121.951 121.223 0.000 0.000 2.017 435 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 435 L C 2.511 179.314 176.870 -0.112 0.000 1.073 435 L CA 1.159 55.988 54.840 -0.019 0.000 0.745 435 L CB -0.411 41.707 42.059 0.098 0.000 0.894 435 L HN -0.012 nan 8.230 nan 0.000 0.432 436 A N -0.031 122.754 122.820 -0.058 0.000 1.917 436 A HA -0.295 4.021 4.320 -0.007 0.000 0.219 436 A C 2.383 179.896 177.584 -0.118 0.000 1.182 436 A CA 2.209 54.201 52.037 -0.075 0.000 0.633 436 A CB -0.515 18.462 19.000 -0.037 0.000 0.819 436 A HN 0.367 nan 8.150 nan 0.000 0.448 437 K N -0.741 119.593 120.400 -0.111 0.000 2.097 437 K HA -0.151 4.165 4.320 -0.007 0.000 0.205 437 K C 1.749 178.237 176.600 -0.187 0.000 1.050 437 K CA 1.383 57.601 56.287 -0.116 0.000 0.938 437 K CB -0.103 32.349 32.500 -0.080 0.000 0.718 437 K HN 0.392 nan 8.250 nan 0.000 0.442 438 E N 0.789 120.806 120.200 -0.306 0.000 2.150 438 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 438 E C 2.064 178.137 176.600 -0.880 0.000 0.985 438 E CA 0.827 56.873 56.400 -0.591 0.000 0.814 438 E CB -0.086 29.098 29.700 -0.859 0.000 0.752 438 E HN 0.414 nan 8.360 nan 0.000 0.466 439 I N 0.801 120.971 120.570 -0.667 0.000 2.142 439 I HA -0.274 3.892 4.170 -0.007 0.000 0.240 439 I C 2.621 178.624 176.117 -0.190 0.000 1.078 439 I CA 1.089 62.163 61.300 -0.377 0.000 1.343 439 I CB -0.212 37.689 38.000 -0.166 0.000 1.046 439 I HN -0.008 nan 8.210 nan 0.000 0.405 440 R N 0.532 120.943 120.500 -0.148 0.000 2.103 440 R HA -0.191 4.145 4.340 -0.007 0.000 0.242 440 R C 2.307 178.569 176.300 -0.064 0.000 1.142 440 R CA 1.431 57.481 56.100 -0.083 0.000 0.960 440 R CB -0.570 29.688 30.300 -0.070 0.000 0.858 440 R HN 0.378 nan 8.270 nan 0.000 0.439 441 L N -0.210 120.964 121.223 -0.082 0.000 2.083 441 L HA -0.160 4.176 4.340 -0.007 0.000 0.209 441 L C 2.635 179.520 176.870 0.024 0.000 1.083 441 L CA 1.056 55.885 54.840 -0.018 0.000 0.752 441 L CB -0.373 41.703 42.059 0.028 0.000 0.899 441 L HN 0.187 nan 8.230 nan 0.000 0.433 442 S N -0.255 115.445 115.700 0.000 0.000 2.406 442 S HA -0.139 4.327 4.470 -0.007 0.000 0.228 442 S C 1.555 176.188 174.600 0.055 0.000 1.020 442 S CA 0.913 59.160 58.200 0.078 0.000 0.965 442 S CB -0.093 63.224 63.200 0.195 0.000 0.798 442 S HN 0.436 nan 8.310 nan 0.000 0.488 443 E N 1.517 121.732 120.200 0.025 0.000 2.485 443 E HA 0.074 4.420 4.350 -0.007 0.000 0.194 443 E C -0.368 176.240 176.600 0.014 0.000 1.098 443 E CA -0.185 56.227 56.400 0.020 0.000 0.878 443 E CB -0.211 29.493 29.700 0.007 0.000 0.939 443 E HN 0.420 nan 8.360 nan 0.000 0.503 444 N N 0.539 119.249 118.700 0.018 0.000 2.686 444 N HA -0.229 4.507 4.740 -0.007 0.000 0.261 444 N C -0.743 174.768 175.510 0.002 0.000 1.001 444 N CA 1.175 54.233 53.050 0.013 0.000 0.764 444 N CB -1.076 37.422 38.487 0.018 0.000 0.898 444 N HN 0.309 nan 8.380 nan 0.000 0.544 445 A N 0.000 122.816 122.820 -0.006 0.000 2.254 445 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 445 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 445 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 445 A HN 0.000 nan 8.150 nan 0.000 0.486