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 1acv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PSCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 Q N -0.897 118.840 119.800 -0.106 0.000 2.212 2 Q HA 0.135 4.476 4.340 0.001 0.000 0.199 2 Q C -0.611 175.163 176.000 -0.376 0.000 0.950 2 Q CA 1.152 56.795 55.803 -0.266 0.000 0.863 2 Q CB 0.110 28.622 28.738 -0.377 0.000 0.944 2 Q HN 0.575 nan 8.270 nan 0.000 0.465 3 Y N 1.175 121.381 120.300 -0.155 0.000 2.369 3 Y HA 0.264 4.814 4.550 0.001 0.000 0.337 3 Y C 0.051 176.020 175.900 0.114 0.000 0.961 3 Y CA -0.575 57.474 58.100 -0.085 0.000 1.186 3 Y CB 1.085 39.297 38.460 -0.414 0.000 1.139 3 Y HN -0.153 nan 8.280 nan 0.000 0.494 4 E N 2.050 122.375 120.200 0.208 0.000 2.183 4 E HA 0.103 4.454 4.350 0.001 0.000 0.271 4 E C -1.195 175.281 176.600 -0.207 0.000 0.919 4 E CA -1.023 55.421 56.400 0.073 0.000 0.781 4 E CB 2.012 31.714 29.700 0.004 0.000 1.140 4 E HN 0.509 nan 8.360 nan 0.000 0.402 5 D N 0.926 121.149 120.400 -0.296 0.000 2.434 5 D HA 0.071 4.712 4.640 0.001 0.000 0.252 5 D C 0.933 177.034 176.300 -0.332 0.000 1.185 5 D CA 1.386 55.021 54.000 -0.609 0.000 0.886 5 D CB 0.624 41.310 40.800 -0.191 0.000 1.148 5 D HN 0.735 nan 8.370 nan 0.000 0.483 6 G N 2.223 110.811 108.800 -0.354 0.000 2.213 6 G HA2 -0.267 3.693 3.960 0.001 0.000 0.226 6 G HA3 -0.267 3.693 3.960 0.001 0.000 0.226 6 G C 0.957 175.790 174.900 -0.112 0.000 0.992 6 G CA 1.032 46.037 45.100 -0.159 0.000 0.632 6 G HN 0.872 nan 8.290 nan 0.000 0.511 7 K N -0.685 119.633 120.400 -0.138 0.000 2.323 7 K HA 0.518 4.838 4.320 0.001 0.000 0.232 7 K C 2.065 178.673 176.600 0.014 0.000 1.068 7 K CA 1.637 57.900 56.287 -0.041 0.000 0.892 7 K CB -0.637 31.849 32.500 -0.022 0.000 1.207 7 K HN 0.343 nan 8.250 nan 0.000 0.456 8 Q N -0.785 119.061 119.800 0.076 0.000 2.398 8 Q HA 0.210 4.550 4.340 0.001 0.000 0.204 8 Q C -0.041 176.099 176.000 0.234 0.000 0.932 8 Q CA 0.725 56.639 55.803 0.185 0.000 0.916 8 Q CB 0.226 29.150 28.738 0.309 0.000 1.024 8 Q HN 0.786 nan 8.270 nan 0.000 0.504 9 Y N -3.507 116.829 120.300 0.061 0.000 2.725 9 Y HA 0.714 5.264 4.550 -0.001 0.000 0.333 9 Y C -0.974 174.980 175.900 0.089 0.000 1.242 9 Y CA -1.496 56.636 58.100 0.053 0.000 1.059 9 Y CB 0.681 39.167 38.460 0.044 0.000 1.306 9 Y HN -0.154 nan 8.280 nan 0.000 0.454 10 T N -1.359 113.279 114.554 0.139 0.000 2.903 10 T HA 0.681 5.031 4.350 0.001 0.000 0.299 10 T C -1.014 173.857 174.700 0.284 0.000 1.093 10 T CA -0.859 61.278 62.100 0.061 0.000 1.002 10 T CB 1.590 70.491 68.868 0.054 0.000 1.127 10 T HN 0.763 nan 8.240 nan 0.000 0.488 11 T N 2.728 117.415 114.554 0.223 0.000 2.829 11 T HA 0.497 4.847 4.350 0.001 0.000 0.282 11 T C 0.254 175.023 174.700 0.115 0.000 0.990 11 T CA -0.725 61.514 62.100 0.232 0.000 1.028 11 T CB 0.554 69.564 68.868 0.236 0.000 0.951 11 T HN 0.507 nan 8.240 nan 0.000 0.460 12 L N 2.972 124.238 121.223 0.072 0.000 2.410 12 L HA 0.286 4.627 4.340 0.001 0.000 0.273 12 L C 2.035 178.918 176.870 0.023 0.000 1.152 12 L CA -0.240 54.637 54.840 0.062 0.000 0.855 12 L CB 0.224 42.317 42.059 0.056 0.000 1.129 12 L HN 1.006 nan 8.230 nan 0.000 0.463 13 E N 2.892 123.109 120.200 0.028 0.000 2.110 13 E HA -0.101 4.250 4.350 0.001 0.000 0.193 13 E C 1.138 177.739 176.600 0.001 0.000 0.988 13 E CA 1.804 58.213 56.400 0.015 0.000 0.804 13 E CB -0.309 29.400 29.700 0.016 0.000 0.745 13 E HN 0.606 nan 8.360 nan 0.000 0.458 14 K N 1.797 122.195 120.400 -0.003 0.000 2.473 14 K HA 0.575 4.895 4.320 0.001 0.000 0.246 14 K C -2.788 173.797 176.600 -0.025 0.000 1.011 14 K CA -1.675 54.603 56.287 -0.014 0.000 0.984 14 K CB 0.471 32.962 32.500 -0.014 0.000 1.250 14 K HN 0.196 nan 8.250 nan 0.000 0.454 15 P HA 0.149 nan 4.420 nan 0.000 0.269 15 P C -0.491 176.783 177.300 -0.043 0.000 1.209 15 P CA -0.434 62.634 63.100 -0.054 0.000 0.776 15 P CB 1.135 32.794 31.700 -0.068 0.000 0.876 16 V N 2.632 122.519 119.914 -0.045 0.000 2.333 16 V HA 0.474 4.594 4.120 0.001 0.000 0.274 16 V C 0.513 176.594 176.094 -0.022 0.000 1.028 16 V CA -0.753 61.526 62.300 -0.034 0.000 0.851 16 V CB 0.645 32.441 31.823 -0.044 0.000 1.000 16 V HN 0.677 nan 8.190 nan 0.000 0.456 17 A N 3.753 126.564 122.820 -0.014 0.000 2.371 17 A HA 0.609 4.929 4.320 0.001 0.000 0.257 17 A C 1.415 179.000 177.584 0.003 0.000 1.089 17 A CA 0.443 52.476 52.037 -0.007 0.000 0.794 17 A CB 0.127 19.123 19.000 -0.006 0.000 1.029 17 A HN 2.102 nan 8.150 nan 0.000 0.488 18 G N -0.029 108.775 108.800 0.006 0.000 2.168 18 G HA2 0.139 4.099 3.960 0.001 0.000 0.257 18 G HA3 0.139 4.099 3.960 0.001 0.000 0.257 18 G C 0.526 175.439 174.900 0.023 0.000 0.997 18 G CA 0.649 45.757 45.100 0.014 0.000 0.708 18 G HN 2.077 nan 8.290 nan 0.000 0.520 19 A N 0.025 122.856 122.820 0.019 0.000 2.340 19 A HA 0.755 5.075 4.320 0.001 0.000 0.268 19 A C -1.056 176.542 177.584 0.023 0.000 1.100 19 A CA -0.931 51.123 52.037 0.028 0.000 0.803 19 A CB 0.362 19.374 19.000 0.021 0.000 1.043 19 A HN 0.223 nan 8.150 nan 0.000 0.488 20 P HA 0.082 nan 4.420 nan 0.000 0.268 20 P C 0.533 177.837 177.300 0.007 0.000 1.208 20 P CA -0.091 63.006 63.100 -0.004 0.000 0.777 20 P CB 0.435 32.101 31.700 -0.057 0.000 0.875 21 Q N -0.061 119.741 119.800 0.004 0.000 2.061 21 Q HA -0.070 4.271 4.340 0.001 0.000 0.204 21 Q C -0.015 176.001 176.000 0.027 0.000 0.984 21 Q CA 1.109 56.921 55.803 0.014 0.000 0.846 21 Q CB -0.074 28.665 28.738 0.003 0.000 0.902 21 Q HN 0.239 nan 8.270 nan 0.000 0.421 22 V N 1.165 121.087 119.914 0.012 0.000 2.482 22 V HA 0.338 4.458 4.120 0.001 0.000 0.295 22 V C -0.868 175.224 176.094 -0.004 0.000 1.026 22 V CA -0.441 61.876 62.300 0.028 0.000 0.856 22 V CB 1.915 33.748 31.823 0.018 0.000 1.001 22 V HN 0.180 nan 8.190 nan 0.000 0.424 23 L N 4.351 125.598 121.223 0.040 0.000 2.349 23 L HA 0.652 4.992 4.340 0.001 0.000 0.278 23 L C -0.330 176.540 176.870 0.001 0.000 0.996 23 L CA -0.229 54.566 54.840 -0.076 0.000 0.825 23 L CB 1.923 43.944 42.059 -0.063 0.000 1.243 23 L HN 0.780 nan 8.230 nan 0.000 0.412 24 E N 3.785 123.907 120.200 -0.129 0.000 2.199 24 E HA 0.480 4.830 4.350 0.001 0.000 0.269 24 E C -1.788 174.772 176.600 -0.066 0.000 0.899 24 E CA -0.585 55.831 56.400 0.028 0.000 0.772 24 E CB 1.690 31.433 29.700 0.073 0.000 1.155 24 E HN 0.364 nan 8.360 nan 0.000 0.408 25 F N 4.252 124.372 119.950 0.282 0.000 2.508 25 F HA 0.554 5.082 4.527 0.000 0.000 0.325 25 F C -0.303 175.634 175.800 0.229 0.000 1.090 25 F CA -0.602 57.555 58.000 0.261 0.000 0.945 25 F CB 1.247 40.401 39.000 0.256 0.000 1.156 25 F HN 0.446 nan 8.300 nan 0.000 0.463 26 F N -0.177 119.778 119.950 0.009 0.000 2.789 26 F HA 0.812 5.340 4.527 0.001 0.000 0.319 26 F C -1.222 174.302 175.800 -0.461 0.000 1.168 26 F CA -1.429 56.464 58.000 -0.178 0.000 0.934 26 F CB 1.493 40.371 39.000 -0.204 0.000 1.375 26 F HN 0.345 nan 8.300 nan 0.000 0.480 27 S N 0.032 115.368 115.700 -0.606 0.000 2.536 27 S HA 0.531 5.002 4.470 0.001 0.000 0.271 27 S C -0.562 173.900 174.600 -0.229 0.000 1.134 27 S CA -0.557 57.146 58.200 -0.828 0.000 0.897 27 S CB 0.745 63.652 63.200 -0.488 0.000 1.094 27 S HN 0.597 nan 8.310 nan 0.000 0.473 28 F N 2.319 122.267 119.950 -0.003 0.000 2.604 28 F HA 0.250 4.778 4.527 0.001 0.000 0.298 28 F C 1.083 176.893 175.800 0.018 0.000 1.131 28 F CA 0.498 58.410 58.000 -0.147 0.000 1.457 28 F CB -0.180 38.635 39.000 -0.308 0.000 1.095 28 F HN 0.591 nan 8.300 nan 0.000 0.574 29 F N -1.365 118.732 119.950 0.244 0.000 2.727 29 F HA 0.156 4.683 4.527 0.001 0.000 0.302 29 F C 1.260 177.157 175.800 0.161 0.000 1.097 29 F CA -0.535 57.578 58.000 0.188 0.000 1.330 29 F CB -0.158 38.904 39.000 0.103 0.000 1.084 29 F HN -0.152 nan 8.300 nan 0.000 0.578 30 C N 3.009 122.505 119.300 0.327 0.000 2.349 30 C HA 0.297 4.757 4.460 0.001 0.000 0.348 30 C C -0.951 174.176 174.990 0.227 0.000 1.223 30 C CA -2.086 57.063 59.018 0.219 0.000 1.746 30 C CB 0.358 28.174 27.740 0.127 0.000 2.360 30 C HN 0.153 nan 8.230 nan 0.000 0.533 31 P HA -0.115 nan 4.420 nan 0.000 0.214 31 P C 1.819 179.156 177.300 0.062 0.000 1.163 31 P CA 1.858 65.011 63.100 0.088 0.000 0.889 31 P CB 0.102 31.826 31.700 0.040 0.000 0.790 32 S N -1.289 114.414 115.700 0.004 0.000 2.399 32 S HA -0.161 4.309 4.470 0.001 0.000 0.231 32 S C 2.008 176.531 174.600 -0.129 0.000 1.022 32 S CA 1.284 59.441 58.200 -0.071 0.000 0.983 32 S CB -1.442 61.648 63.200 -0.184 0.000 0.803 32 S HN 0.247 nan 8.310 nan 0.000 0.480 33 C N 0.347 119.601 119.300 -0.077 0.000 2.425 33 C HA -0.061 4.399 4.460 0.001 0.000 0.277 33 C C 2.305 177.188 174.990 -0.178 0.000 1.280 33 C CA 0.276 59.282 59.018 -0.019 0.000 1.744 33 C CB -1.394 26.498 27.740 0.253 0.000 1.989 33 C HN 0.676 nan 8.230 nan 0.000 0.491 34 Y N 1.837 121.912 120.300 -0.375 0.000 2.145 34 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 34 Y C 2.637 178.271 175.900 -0.442 0.000 1.145 34 Y CA 1.758 59.398 58.100 -0.766 0.000 1.148 34 Y CB -0.476 37.781 38.460 -0.337 0.000 0.981 34 Y HN 0.302 nan 8.280 nan 0.000 0.507 35 Q N -0.576 119.272 119.800 0.079 0.000 2.020 35 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 35 Q C 2.245 178.273 176.000 0.046 0.000 0.982 35 Q CA 1.681 57.539 55.803 0.091 0.000 0.838 35 Q CB -1.101 27.720 28.738 0.139 0.000 0.899 35 Q HN 0.474 nan 8.270 nan 0.000 0.423 36 F N 1.298 121.148 119.950 -0.166 0.000 2.087 36 F HA -0.238 4.290 4.527 0.001 0.000 0.299 36 F C 2.502 178.138 175.800 -0.273 0.000 1.100 36 F CA 1.776 59.670 58.000 -0.177 0.000 1.226 36 F CB -0.500 38.420 39.000 -0.134 0.000 0.983 36 F HN 0.189 nan 8.300 nan 0.000 0.479 37 E N -0.159 119.925 120.200 -0.192 0.000 2.042 37 E HA -0.092 4.258 4.350 0.001 0.000 0.189 37 E C 2.119 178.398 176.600 -0.536 0.000 0.974 37 E CA 1.199 57.400 56.400 -0.332 0.000 0.806 37 E CB -0.178 29.316 29.700 -0.344 0.000 0.769 37 E HN 0.166 nan 8.360 nan 0.000 0.451 38 E N -0.131 119.683 120.200 -0.643 0.000 2.046 38 E HA -0.067 4.284 4.350 0.001 0.000 0.190 38 E C 2.171 178.419 176.600 -0.588 0.000 0.982 38 E CA 1.360 57.389 56.400 -0.619 0.000 0.800 38 E CB -0.019 29.227 29.700 -0.756 0.000 0.756 38 E HN 0.223 nan 8.360 nan 0.000 0.449 39 V N 0.506 120.186 119.914 -0.391 0.000 2.581 39 V HA -0.088 4.032 4.120 0.001 0.000 0.240 39 V C 2.192 178.190 176.094 -0.160 0.000 1.054 39 V CA 0.677 62.860 62.300 -0.195 0.000 1.076 39 V CB -0.238 31.561 31.823 -0.040 0.000 0.748 39 V HN 0.084 nan 8.190 nan 0.000 0.474 40 L N -0.655 120.456 121.223 -0.185 0.000 2.209 40 L HA 0.185 4.526 4.340 0.001 0.000 0.207 40 L C 1.088 177.935 176.870 -0.038 0.000 1.094 40 L CA 1.028 55.816 54.840 -0.087 0.000 0.790 40 L CB -1.097 40.875 42.059 -0.145 0.000 0.932 40 L HN 0.478 nan 8.230 nan 0.000 0.447 41 H N -1.637 117.360 119.070 -0.123 0.000 2.770 41 H HA -0.169 4.387 4.556 0.001 0.000 0.309 41 H C 1.539 176.778 175.328 -0.148 0.000 1.206 41 H CA 0.417 56.397 56.048 -0.113 0.000 1.147 41 H CB -1.297 28.417 29.762 -0.080 0.000 1.422 41 H HN 0.167 nan 8.280 nan 0.000 0.420 42 I N 0.359 120.822 120.570 -0.178 0.000 2.091 42 I HA -0.281 3.889 4.170 0.001 0.000 0.239 42 I C 2.353 178.398 176.117 -0.119 0.000 1.061 42 I CA 1.821 62.950 61.300 -0.284 0.000 1.317 42 I CB -1.028 36.626 38.000 -0.576 0.000 1.031 42 I HN 0.259 nan 8.210 nan 0.000 0.401 43 S N 0.727 116.391 115.700 -0.059 0.000 2.359 43 S HA -0.227 4.243 4.470 0.001 0.000 0.223 43 S C 1.631 176.234 174.600 0.005 0.000 1.039 43 S CA 1.716 59.911 58.200 -0.008 0.000 1.042 43 S CB -0.408 62.788 63.200 -0.006 0.000 0.915 43 S HN 0.456 nan 8.310 nan 0.000 0.439 44 D N 1.216 121.625 120.400 0.015 0.000 2.117 44 D HA -0.053 4.587 4.640 0.001 0.000 0.197 44 D C 1.827 178.126 176.300 -0.001 0.000 0.987 44 D CA 0.792 54.801 54.000 0.015 0.000 0.829 44 D CB -0.496 40.318 40.800 0.025 0.000 0.961 44 D HN 0.343 nan 8.370 nan 0.000 0.460 45 N N 0.446 119.141 118.700 -0.009 0.000 2.188 45 N HA -0.090 4.650 4.740 0.001 0.000 0.184 45 N C 2.046 177.551 175.510 -0.008 0.000 1.018 45 N CA 0.451 53.490 53.050 -0.019 0.000 0.858 45 N CB 0.097 38.562 38.487 -0.036 0.000 0.989 45 N HN 0.059 nan 8.380 nan 0.000 0.426 46 V N 2.330 122.246 119.914 0.004 0.000 2.358 46 V HA -0.228 3.892 4.120 0.001 0.000 0.246 46 V C 2.867 178.969 176.094 0.013 0.000 1.047 46 V CA 2.374 64.691 62.300 0.028 0.000 1.035 46 V CB -0.774 31.091 31.823 0.070 0.000 0.658 46 V HN 0.441 nan 8.190 nan 0.000 0.452 47 K N 0.420 120.826 120.400 0.010 0.000 2.063 47 K HA -0.231 4.090 4.320 0.001 0.000 0.208 47 K C 2.014 178.614 176.600 -0.000 0.000 1.048 47 K CA 1.968 58.258 56.287 0.006 0.000 0.928 47 K CB -0.747 31.758 32.500 0.009 0.000 0.713 47 K HN 0.583 nan 8.250 nan 0.000 0.442 48 K N -0.567 119.830 120.400 -0.004 0.000 2.515 48 K HA -0.035 4.286 4.320 0.001 0.000 0.196 48 K C 1.801 178.396 176.600 -0.008 0.000 1.038 48 K CA 1.071 57.354 56.287 -0.008 0.000 0.967 48 K CB 0.176 32.669 32.500 -0.012 0.000 0.780 48 K HN 0.194 nan 8.250 nan 0.000 0.483 49 K N 0.399 120.795 120.400 -0.007 0.000 2.380 49 K HA 0.204 4.525 4.320 0.001 0.000 0.198 49 K C -0.010 176.583 176.600 -0.012 0.000 1.070 49 K CA -0.011 56.271 56.287 -0.009 0.000 1.040 49 K CB 0.506 33.001 32.500 -0.008 0.000 0.903 49 K HN -0.058 nan 8.250 nan 0.000 0.549 50 L N 2.382 123.598 121.223 -0.012 0.000 2.452 50 L HA 0.230 4.570 4.340 0.001 0.000 0.267 50 L C -1.772 175.089 176.870 -0.016 0.000 1.188 50 L CA -1.901 52.929 54.840 -0.016 0.000 0.821 50 L CB 0.154 42.206 42.059 -0.012 0.000 1.102 50 L HN 0.027 nan 8.230 nan 0.000 0.470 51 P HA 0.115 nan 4.420 nan 0.000 0.271 51 P C -0.407 176.886 177.300 -0.013 0.000 1.244 51 P CA -0.267 62.822 63.100 -0.018 0.000 0.793 51 P CB 0.333 32.019 31.700 -0.023 0.000 0.984 52 E N 0.155 120.349 120.200 -0.011 0.000 2.384 52 E HA 0.395 4.746 4.350 0.001 0.000 0.266 52 E C 1.291 177.887 176.600 -0.008 0.000 1.012 52 E CA 0.149 56.544 56.400 -0.008 0.000 0.901 52 E CB -0.607 29.089 29.700 -0.007 0.000 0.967 52 E HN 0.833 nan 8.360 nan 0.000 0.435 53 G N 0.820 109.617 108.800 -0.006 0.000 3.079 53 G HA2 -0.294 3.667 3.960 0.001 0.000 0.214 53 G HA3 -0.294 3.667 3.960 0.001 0.000 0.214 53 G C 0.933 175.830 174.900 -0.005 0.000 1.335 53 G CA 0.094 45.191 45.100 -0.005 0.000 0.822 53 G HN 1.662 nan 8.290 nan 0.000 0.545 54 V N 2.952 122.861 119.914 -0.008 0.000 2.703 54 V HA 0.332 4.453 4.120 0.001 0.000 0.300 54 V C 1.139 177.229 176.094 -0.006 0.000 1.063 54 V CA 1.751 64.046 62.300 -0.008 0.000 1.240 54 V CB -0.503 31.312 31.823 -0.013 0.000 0.845 54 V HN 1.119 nan 8.190 nan 0.000 0.476 55 K N 5.965 126.361 120.400 -0.005 0.000 2.143 55 K HA 0.750 5.071 4.320 0.001 0.000 0.272 55 K C -0.397 176.196 176.600 -0.012 0.000 1.001 55 K CA -0.713 55.570 56.287 -0.006 0.000 0.915 55 K CB 1.447 33.944 32.500 -0.004 0.000 1.047 55 K HN 0.806 nan 8.250 nan 0.000 0.458 56 M N 2.150 121.743 119.600 -0.012 0.000 2.294 56 M HA 0.408 4.889 4.480 0.001 0.000 0.335 56 M C -1.019 175.255 176.300 -0.043 0.000 1.079 56 M CA -0.327 54.961 55.300 -0.020 0.000 0.982 56 M CB 1.780 34.380 32.600 -0.001 0.000 1.651 56 M HN 0.661 nan 8.290 nan 0.000 0.437 57 T N 4.595 119.085 114.554 -0.107 0.000 2.807 57 T HA 0.400 4.751 4.350 0.001 0.000 0.279 57 T C -1.005 173.535 174.700 -0.266 0.000 0.993 57 T CA -0.701 61.269 62.100 -0.216 0.000 0.970 57 T CB 1.383 70.014 68.868 -0.395 0.000 0.950 57 T HN 0.600 nan 8.240 nan 0.000 0.441 58 K N 2.957 123.300 120.400 -0.095 0.000 2.358 58 K HA 0.511 4.832 4.320 0.001 0.000 0.260 58 K C -1.595 175.258 176.600 0.422 0.000 0.956 58 K CA -0.649 55.694 56.287 0.092 0.000 0.834 58 K CB 0.810 33.450 32.500 0.233 0.000 1.102 58 K HN 0.438 nan 8.250 nan 0.000 0.431 59 Y N 1.499 121.929 120.300 0.217 0.000 2.524 59 Y HA 0.290 4.841 4.550 0.001 0.000 0.344 59 Y C 0.282 176.236 175.900 0.089 0.000 1.012 59 Y CA -1.237 57.020 58.100 0.260 0.000 1.068 59 Y CB 1.232 39.731 38.460 0.065 0.000 1.249 59 Y HN 0.553 nan 8.280 nan 0.000 0.468 60 H N 1.759 120.817 119.070 -0.019 0.000 2.496 60 H HA 0.662 5.218 4.556 0.001 0.000 0.342 60 H C -0.946 174.261 175.328 -0.202 0.000 1.170 60 H CA -0.488 55.205 56.048 -0.591 0.000 1.274 60 H CB 1.870 31.251 29.762 -0.636 0.000 1.538 60 H HN 0.550 nan 8.280 nan 0.000 0.542 61 V N 1.534 121.025 119.914 -0.706 0.000 2.919 61 V HA 0.319 4.440 4.120 0.001 0.000 0.316 61 V C 0.235 176.065 176.094 -0.440 0.000 1.077 61 V CA -0.971 61.036 62.300 -0.488 0.000 0.977 61 V CB 1.963 33.294 31.823 -0.820 0.000 1.039 61 V HN 0.730 nan 8.190 nan 0.000 0.441 62 N N 1.362 119.912 118.700 -0.250 0.000 2.409 62 N HA 0.068 4.809 4.740 0.001 0.000 0.174 62 N C 1.181 176.625 175.510 -0.110 0.000 1.037 62 N CA 1.271 54.265 53.050 -0.094 0.000 0.898 62 N CB -0.325 38.174 38.487 0.019 0.000 1.010 62 N HN 0.943 nan 8.380 nan 0.000 0.445 63 F N -0.233 119.680 119.950 -0.062 0.000 2.788 63 F HA 0.288 4.815 4.527 0.001 0.000 0.300 63 F C 0.300 176.049 175.800 -0.086 0.000 1.229 63 F CA -0.009 57.949 58.000 -0.070 0.000 1.446 63 F CB -0.684 38.274 39.000 -0.070 0.000 1.118 63 F HN -0.195 nan 8.300 nan 0.000 0.579 64 M N 0.123 119.629 119.600 -0.156 0.000 2.446 64 M HA 0.516 4.996 4.480 0.001 0.000 0.294 64 M C 0.784 176.866 176.300 -0.363 0.000 1.158 64 M CA -0.253 54.947 55.300 -0.167 0.000 0.899 64 M CB 2.340 34.865 32.600 -0.126 0.000 1.687 64 M HN 0.150 nan 8.290 nan 0.000 0.455 65 G N 1.285 109.712 108.800 -0.621 0.000 2.159 65 G HA2 -0.130 3.831 3.960 0.001 0.000 0.256 65 G HA3 -0.130 3.831 3.960 0.001 0.000 0.256 65 G C 0.629 175.253 174.900 -0.460 0.000 0.977 65 G CA 0.432 44.863 45.100 -1.115 0.000 0.652 65 G HN 1.492 nan 8.290 nan 0.000 0.531 66 G N 0.307 108.966 108.800 -0.234 0.000 2.690 66 G HA2 -0.470 3.490 3.960 0.001 0.000 0.334 66 G HA3 -0.470 3.490 3.960 0.001 0.000 0.334 66 G C 1.062 175.934 174.900 -0.045 0.000 1.250 66 G CA 1.342 46.381 45.100 -0.101 0.000 0.994 66 G HN 0.695 nan 8.290 nan 0.000 0.549 67 D N 0.118 120.510 120.400 -0.015 0.000 2.087 67 D HA -0.053 4.588 4.640 0.001 0.000 0.192 67 D C 2.730 179.076 176.300 0.076 0.000 0.993 67 D CA 1.499 55.519 54.000 0.033 0.000 0.828 67 D CB -0.298 40.526 40.800 0.040 0.000 0.968 67 D HN 0.295 nan 8.370 nan 0.000 0.448 68 L N 0.555 121.838 121.223 0.100 0.000 2.127 68 L HA -0.140 4.201 4.340 0.001 0.000 0.211 68 L C 2.447 179.485 176.870 0.281 0.000 1.089 68 L CA 1.340 56.311 54.840 0.219 0.000 0.757 68 L CB -0.581 41.696 42.059 0.363 0.000 0.899 68 L HN 0.098 nan 8.230 nan 0.000 0.434 69 G N -0.478 108.420 108.800 0.164 0.000 2.446 69 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 69 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 69 G C 1.704 176.725 174.900 0.202 0.000 1.168 69 G CA 0.650 45.872 45.100 0.205 0.000 0.771 69 G HN 0.274 nan 8.290 nan 0.000 0.551 70 K N -0.098 120.373 120.400 0.118 0.000 2.097 70 K HA -0.061 4.260 4.320 0.001 0.000 0.205 70 K C 2.086 178.752 176.600 0.109 0.000 1.050 70 K CA 1.052 57.394 56.287 0.092 0.000 0.938 70 K CB -0.025 32.506 32.500 0.052 0.000 0.718 70 K HN 0.134 nan 8.250 nan 0.000 0.442 71 D N 0.899 121.399 120.400 0.167 0.000 2.117 71 D HA -0.142 4.498 4.640 0.001 0.000 0.197 71 D C 1.873 178.324 176.300 0.251 0.000 0.987 71 D CA 0.981 55.140 54.000 0.266 0.000 0.829 71 D CB -0.008 40.964 40.800 0.286 0.000 0.961 71 D HN 0.157 nan 8.370 nan 0.000 0.460 72 L N 0.464 121.788 121.223 0.168 0.000 2.093 72 L HA -0.127 4.214 4.340 0.001 0.000 0.208 72 L C 2.496 179.271 176.870 -0.158 0.000 1.085 72 L CA 0.971 55.824 54.840 0.021 0.000 0.755 72 L CB -0.455 41.595 42.059 -0.014 0.000 0.904 72 L HN -0.013 nan 8.230 nan 0.000 0.435 73 T N -1.216 113.293 114.554 -0.076 0.000 2.788 73 T HA -0.268 4.083 4.350 0.001 0.000 0.268 73 T C 1.842 176.589 174.700 0.077 0.000 1.044 73 T CA 1.374 63.511 62.100 0.061 0.000 1.139 73 T CB -0.093 68.875 68.868 0.167 0.000 0.867 73 T HN 0.344 nan 8.240 nan 0.000 0.454 74 Q N 0.428 120.226 119.800 -0.004 0.000 2.079 74 Q HA -0.023 4.317 4.340 0.001 0.000 0.200 74 Q C 2.473 178.450 176.000 -0.037 0.000 0.974 74 Q CA 1.292 56.991 55.803 -0.173 0.000 0.840 74 Q CB -0.259 28.170 28.738 -0.515 0.000 0.898 74 Q HN 0.533 nan 8.270 nan 0.000 0.430 75 A N 0.593 123.551 122.820 0.229 0.000 1.933 75 A HA -0.202 4.118 4.320 0.001 0.000 0.218 75 A C 1.823 179.661 177.584 0.423 0.000 1.175 75 A CA 1.112 53.371 52.037 0.369 0.000 0.628 75 A CB -1.297 17.974 19.000 0.452 0.000 0.814 75 A HN 0.809 nan 8.150 nan 0.000 0.444 76 W N 0.581 121.996 121.300 0.193 0.000 2.388 76 W HA -0.144 4.516 4.660 0.001 0.000 0.294 76 W C 2.286 178.918 176.519 0.189 0.000 1.212 76 W CA 1.406 58.905 57.345 0.256 0.000 1.271 76 W CB -0.066 29.522 29.460 0.213 0.000 1.126 76 W HN 0.442 nan 8.180 nan 0.000 0.535 77 A N 0.218 123.101 122.820 0.104 0.000 1.902 77 A HA -0.187 4.134 4.320 0.001 0.000 0.217 77 A C 2.002 179.531 177.584 -0.092 0.000 1.181 77 A CA 2.081 54.088 52.037 -0.050 0.000 0.623 77 A CB -1.131 17.818 19.000 -0.084 0.000 0.818 77 A HN 0.126 nan 8.150 nan 0.000 0.443 78 V N -0.155 119.724 119.914 -0.058 0.000 2.343 78 V HA -0.253 3.867 4.120 0.001 0.000 0.247 78 V C 3.058 179.173 176.094 0.035 0.000 1.051 78 V CA 1.932 64.188 62.300 -0.074 0.000 1.036 78 V CB -1.238 30.466 31.823 -0.198 0.000 0.654 78 V HN 0.621 nan 8.190 nan 0.000 0.451 79 A N -0.656 122.242 122.820 0.130 0.000 1.902 79 A HA -0.241 4.080 4.320 0.001 0.000 0.217 79 A C 2.253 179.733 177.584 -0.174 0.000 1.181 79 A CA 2.247 54.328 52.037 0.075 0.000 0.623 79 A CB -0.458 18.513 19.000 -0.048 0.000 0.818 79 A HN 0.497 nan 8.150 nan 0.000 0.443 80 M N -0.813 118.597 119.600 -0.318 0.000 2.132 80 M HA -0.113 4.368 4.480 0.001 0.000 0.263 80 M C 2.586 178.820 176.300 -0.111 0.000 1.065 80 M CA 1.366 56.512 55.300 -0.257 0.000 1.122 80 M CB -0.445 32.005 32.600 -0.250 0.000 1.365 80 M HN 0.487 nan 8.290 nan 0.000 0.411 81 A N 0.500 123.270 122.820 -0.083 0.000 1.902 81 A HA -0.107 4.214 4.320 0.001 0.000 0.217 81 A C 1.983 179.553 177.584 -0.023 0.000 1.181 81 A CA 1.356 53.365 52.037 -0.047 0.000 0.623 81 A CB -0.840 18.127 19.000 -0.055 0.000 0.818 81 A HN 0.490 nan 8.150 nan 0.000 0.443 82 L N -1.241 119.979 121.223 -0.005 0.000 2.492 82 L HA 0.179 4.519 4.340 0.001 0.000 0.223 82 L C 1.553 178.433 176.870 0.017 0.000 1.132 82 L CA 0.445 55.301 54.840 0.026 0.000 0.850 82 L CB -0.475 41.633 42.059 0.081 0.000 0.966 82 L HN 0.579 nan 8.230 nan 0.000 0.454 83 G N 1.135 109.927 108.800 -0.013 0.000 2.246 83 G HA2 -0.244 3.716 3.960 0.001 0.000 0.273 83 G HA3 -0.244 3.716 3.960 0.001 0.000 0.273 83 G C 0.495 175.388 174.900 -0.011 0.000 1.055 83 G CA 0.376 45.464 45.100 -0.021 0.000 0.851 83 G HN 0.352 nan 8.290 nan 0.000 0.500 84 V N -3.518 116.390 119.914 -0.010 0.000 3.085 84 V HA 0.496 4.616 4.120 0.001 0.000 0.345 84 V C 1.553 177.626 176.094 -0.036 0.000 1.397 84 V CA 0.774 63.071 62.300 -0.005 0.000 1.165 84 V CB 0.331 32.175 31.823 0.034 0.000 1.153 84 V HN 0.245 nan 8.190 nan 0.000 0.495 85 E N 1.128 121.287 120.200 -0.069 0.000 2.070 85 E HA -0.206 4.144 4.350 0.001 0.000 0.197 85 E C 1.541 178.204 176.600 0.104 0.000 1.004 85 E CA 2.076 58.455 56.400 -0.035 0.000 0.805 85 E CB -0.209 29.445 29.700 -0.078 0.000 0.744 85 E HN 0.614 nan 8.360 nan 0.000 0.451 86 D N 0.076 120.515 120.400 0.064 0.000 2.350 86 D HA -0.094 4.546 4.640 0.001 0.000 0.216 86 D C 1.286 177.610 176.300 0.039 0.000 0.968 86 D CA 0.811 54.852 54.000 0.068 0.000 0.894 86 D CB 0.053 40.880 40.800 0.045 0.000 0.909 86 D HN 0.218 nan 8.370 nan 0.000 0.520 87 K N 0.023 120.425 120.400 0.004 0.000 2.308 87 K HA 0.024 4.345 4.320 0.001 0.000 0.197 87 K C 1.913 178.465 176.600 -0.081 0.000 1.049 87 K CA 0.334 56.600 56.287 -0.034 0.000 0.991 87 K CB 0.867 33.335 32.500 -0.052 0.000 0.836 87 K HN 0.076 nan 8.250 nan 0.000 0.500 88 V N -2.739 117.111 119.914 -0.107 0.000 3.661 88 V HA 0.081 4.201 4.120 0.001 0.000 0.271 88 V C 1.647 177.729 176.094 -0.020 0.000 1.315 88 V CA 0.326 62.506 62.300 -0.200 0.000 1.072 88 V CB 0.192 31.653 31.823 -0.603 0.000 0.830 88 V HN -0.020 nan 8.190 nan 0.000 0.443 89 T N 1.792 116.453 114.554 0.178 0.000 2.652 89 T HA -0.171 4.179 4.350 0.001 0.000 0.267 89 T C 1.953 176.813 174.700 0.265 0.000 1.039 89 T CA 2.297 64.596 62.100 0.331 0.000 1.153 89 T CB -0.305 68.770 68.868 0.344 0.000 0.863 89 T HN 0.382 nan 8.240 nan 0.000 0.428 90 V N 2.149 122.160 119.914 0.161 0.000 2.270 90 V HA -0.092 4.029 4.120 0.001 0.000 0.245 90 V C -0.501 175.642 176.094 0.081 0.000 1.043 90 V CA 1.670 64.045 62.300 0.126 0.000 1.014 90 V CB -1.556 30.303 31.823 0.060 0.000 0.645 90 V HN 0.357 nan 8.190 nan 0.000 0.447 91 P HA -0.129 nan 4.420 nan 0.000 0.218 91 P C 1.877 179.122 177.300 -0.091 0.000 1.148 91 P CA 1.402 64.478 63.100 -0.040 0.000 0.822 91 P CB -0.021 31.626 31.700 -0.088 0.000 0.784 92 L N -2.953 118.146 121.223 -0.207 0.000 2.044 92 L HA -0.127 4.214 4.340 0.001 0.000 0.205 92 L C 2.313 178.990 176.870 -0.320 0.000 1.075 92 L CA 1.245 55.791 54.840 -0.490 0.000 0.747 92 L CB -0.802 40.560 42.059 -1.163 0.000 0.903 92 L HN -0.094 nan 8.230 nan 0.000 0.435 93 F N 0.800 120.739 119.950 -0.018 0.000 2.102 93 F HA -0.215 4.313 4.527 0.001 0.000 0.298 93 F C 2.610 178.544 175.800 0.223 0.000 1.105 93 F CA 1.469 59.596 58.000 0.211 0.000 1.239 93 F CB -0.398 38.645 39.000 0.071 0.000 0.991 93 F HN 0.100 nan 8.300 nan 0.000 0.474 94 E N -0.671 119.735 120.200 0.344 0.000 2.106 94 E HA -0.136 4.215 4.350 0.001 0.000 0.192 94 E C 2.562 179.247 176.600 0.141 0.000 0.984 94 E CA 0.940 57.509 56.400 0.281 0.000 0.806 94 E CB -0.669 29.137 29.700 0.176 0.000 0.750 94 E HN 0.470 nan 8.360 nan 0.000 0.458 95 G N 1.006 109.835 108.800 0.049 0.000 2.422 95 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 95 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 95 G C 1.723 176.604 174.900 -0.032 0.000 1.146 95 G CA 0.664 45.755 45.100 -0.014 0.000 0.769 95 G HN 0.112 nan 8.290 nan 0.000 0.547 96 V N -0.048 119.833 119.914 -0.055 0.000 2.379 96 V HA -0.086 4.034 4.120 0.001 0.000 0.243 96 V C 2.685 178.756 176.094 -0.039 0.000 1.035 96 V CA 1.908 64.124 62.300 -0.140 0.000 1.035 96 V CB -0.202 31.411 31.823 -0.350 0.000 0.673 96 V HN 0.390 nan 8.190 nan 0.000 0.457 97 Q N -0.809 119.040 119.800 0.081 0.000 2.396 97 Q HA 0.035 4.375 4.340 0.001 0.000 0.220 97 Q C 2.081 178.067 176.000 -0.023 0.000 0.900 97 Q CA 0.456 56.283 55.803 0.041 0.000 0.925 97 Q CB 0.394 29.162 28.738 0.049 0.000 1.065 97 Q HN 0.518 nan 8.270 nan 0.000 0.535 98 K N 0.669 121.095 120.400 0.043 0.000 2.102 98 K HA -0.039 4.282 4.320 0.001 0.000 0.206 98 K C 2.080 178.692 176.600 0.019 0.000 1.031 98 K CA 1.613 57.910 56.287 0.017 0.000 0.962 98 K CB 0.170 32.727 32.500 0.095 0.000 0.811 98 K HN 0.149 nan 8.250 nan 0.000 0.453 99 T N -1.340 113.234 114.554 0.033 0.000 3.067 99 T HA 0.033 4.383 4.350 0.001 0.000 0.257 99 T C 0.346 175.054 174.700 0.012 0.000 1.105 99 T CA 0.179 62.290 62.100 0.019 0.000 1.104 99 T CB -0.035 68.844 68.868 0.018 0.000 0.925 99 T HN 0.374 nan 8.240 nan 0.000 0.498 100 Q N 1.014 120.822 119.800 0.012 0.000 2.457 100 Q HA -0.186 4.154 4.340 0.001 0.000 0.283 100 Q C 0.743 176.748 176.000 0.008 0.000 1.234 100 Q CA 0.954 56.764 55.803 0.010 0.000 0.877 100 Q CB -2.429 26.321 28.738 0.020 0.000 1.250 100 Q HN 0.895 nan 8.270 nan 0.000 0.481 101 T N -3.348 111.204 114.554 -0.002 0.000 3.081 101 T HA 0.279 4.629 4.350 0.001 0.000 0.250 101 T C 0.741 175.433 174.700 -0.014 0.000 1.100 101 T CA -0.125 61.971 62.100 -0.006 0.000 1.038 101 T CB 0.293 69.156 68.868 -0.010 0.000 0.962 101 T HN 0.312 nan 8.240 nan 0.000 0.516 102 I N 2.177 122.732 120.570 -0.024 0.000 2.291 102 I HA 0.389 4.560 4.170 0.001 0.000 0.292 102 I C 1.082 177.204 176.117 0.009 0.000 1.064 102 I CA -0.496 60.786 61.300 -0.030 0.000 1.269 102 I CB 0.932 38.887 38.000 -0.076 0.000 1.418 102 I HN 0.065 nan 8.210 nan 0.000 0.485 103 R N 2.941 123.455 120.500 0.023 0.000 2.517 103 R HA 0.172 4.513 4.340 0.001 0.000 0.265 103 R C 0.053 176.388 176.300 0.059 0.000 0.921 103 R CA 0.018 56.152 56.100 0.056 0.000 1.054 103 R CB 0.836 31.162 30.300 0.043 0.000 1.340 103 R HN 0.717 nan 8.270 nan 0.000 0.551 104 S N -1.896 113.823 115.700 0.032 0.000 2.671 104 S HA 0.557 5.028 4.470 0.001 0.000 0.277 104 S C 0.615 175.215 174.600 -0.000 0.000 1.165 104 S CA -0.413 57.802 58.200 0.025 0.000 0.822 104 S CB 1.598 64.800 63.200 0.003 0.000 1.150 104 S HN -0.023 nan 8.310 nan 0.000 0.479 105 A N 1.098 123.911 122.820 -0.011 0.000 2.019 105 A HA 0.021 4.341 4.320 0.001 0.000 0.219 105 A C 2.262 179.736 177.584 -0.183 0.000 1.164 105 A CA 2.132 54.119 52.037 -0.083 0.000 0.644 105 A CB -1.358 17.585 19.000 -0.094 0.000 0.805 105 A HN 1.023 nan 8.150 nan 0.000 0.449 106 S N -0.247 115.368 115.700 -0.141 0.000 2.382 106 S HA -0.171 4.300 4.470 0.001 0.000 0.228 106 S C 1.584 176.095 174.600 -0.148 0.000 1.027 106 S CA 1.595 59.699 58.200 -0.161 0.000 0.991 106 S CB -0.466 62.669 63.200 -0.107 0.000 0.823 106 S HN 0.599 nan 8.310 nan 0.000 0.469 107 D N 1.144 121.486 120.400 -0.098 0.000 2.178 107 D HA -0.008 4.633 4.640 0.001 0.000 0.202 107 D C 1.876 178.125 176.300 -0.086 0.000 0.974 107 D CA 0.905 54.858 54.000 -0.079 0.000 0.841 107 D CB -0.297 40.475 40.800 -0.047 0.000 0.953 107 D HN 0.471 nan 8.370 nan 0.000 0.478 108 I N 0.663 121.183 120.570 -0.084 0.000 2.202 108 I HA -0.222 3.948 4.170 0.001 0.000 0.242 108 I C 2.667 178.740 176.117 -0.073 0.000 1.091 108 I CA 0.765 62.047 61.300 -0.030 0.000 1.368 108 I CB -0.209 37.799 38.000 0.014 0.000 1.058 108 I HN -0.092 nan 8.210 nan 0.000 0.410 109 R N 1.144 121.448 120.500 -0.326 0.000 2.091 109 R HA -0.220 4.120 4.340 0.001 0.000 0.238 109 R C 1.871 177.938 176.300 -0.389 0.000 1.136 109 R CA 2.107 57.785 56.100 -0.703 0.000 0.959 109 R CB -0.209 29.679 30.300 -0.686 0.000 0.856 109 R HN 0.293 nan 8.270 nan 0.000 0.437 110 D N -0.149 120.119 120.400 -0.219 0.000 2.149 110 D HA -0.147 4.494 4.640 0.001 0.000 0.198 110 D C 1.905 178.154 176.300 -0.084 0.000 0.990 110 D CA 1.239 55.157 54.000 -0.135 0.000 0.839 110 D CB -0.158 40.582 40.800 -0.099 0.000 0.948 110 D HN 0.115 nan 8.370 nan 0.000 0.460 111 V N 0.488 120.372 119.914 -0.051 0.000 2.295 111 V HA -0.239 3.882 4.120 0.001 0.000 0.246 111 V C 2.155 178.218 176.094 -0.053 0.000 1.049 111 V CA 1.314 63.583 62.300 -0.052 0.000 1.024 111 V CB -0.559 31.221 31.823 -0.072 0.000 0.648 111 V HN 0.066 nan 8.190 nan 0.000 0.447 112 F N -0.226 119.616 119.950 -0.181 0.000 2.134 112 F HA -0.102 4.425 4.527 0.001 0.000 0.299 112 F C 2.194 177.927 175.800 -0.113 0.000 1.097 112 F CA 1.530 59.456 58.000 -0.122 0.000 1.264 112 F CB -0.574 38.338 39.000 -0.145 0.000 1.001 112 F HN 0.056 nan 8.300 nan 0.000 0.479 113 I N -0.265 120.314 120.570 0.015 0.000 2.286 113 I HA -0.311 3.859 4.170 0.001 0.000 0.248 113 I C 2.419 178.526 176.117 -0.015 0.000 1.115 113 I CA 1.245 62.534 61.300 -0.017 0.000 1.392 113 I CB -0.528 37.427 38.000 -0.074 0.000 1.065 113 I HN 0.202 nan 8.210 nan 0.000 0.418 114 N N 1.486 120.167 118.700 -0.032 0.000 2.244 114 N HA -0.109 4.631 4.740 0.001 0.000 0.183 114 N C 1.692 177.184 175.510 -0.030 0.000 1.016 114 N CA 1.424 54.454 53.050 -0.032 0.000 0.866 114 N CB 0.124 38.586 38.487 -0.042 0.000 0.980 114 N HN 0.330 nan 8.380 nan 0.000 0.430 115 A N -0.569 122.227 122.820 -0.040 0.000 2.235 115 A HA 0.320 4.641 4.320 0.001 0.000 0.208 115 A C 1.458 179.034 177.584 -0.013 0.000 1.172 115 A CA 1.092 53.101 52.037 -0.047 0.000 0.786 115 A CB -0.305 18.630 19.000 -0.108 0.000 0.804 115 A HN 0.443 nan 8.150 nan 0.000 0.479 116 G N -1.680 107.125 108.800 0.007 0.000 2.211 116 G HA2 -0.153 3.807 3.960 0.001 0.000 0.201 116 G HA3 -0.153 3.807 3.960 0.001 0.000 0.201 116 G C -0.030 174.899 174.900 0.049 0.000 0.997 116 G CA -0.051 45.062 45.100 0.022 0.000 0.652 116 G HN 0.298 nan 8.290 nan 0.000 0.500 117 I N 2.340 122.962 120.570 0.086 0.000 2.496 117 I HA 0.342 4.512 4.170 0.001 0.000 0.285 117 I C 0.711 176.890 176.117 0.104 0.000 1.080 117 I CA -0.564 60.817 61.300 0.135 0.000 1.404 117 I CB 0.880 39.044 38.000 0.273 0.000 1.403 117 I HN -0.104 nan 8.210 nan 0.000 0.539 118 K N 4.646 125.101 120.400 0.092 0.000 2.326 118 K HA 0.193 4.514 4.320 0.001 0.000 0.275 118 K C 1.261 177.913 176.600 0.085 0.000 1.018 118 K CA 0.177 56.505 56.287 0.067 0.000 0.962 118 K CB 0.586 33.118 32.500 0.054 0.000 0.953 118 K HN 0.827 nan 8.250 nan 0.000 0.475 119 G N 2.706 111.536 108.800 0.050 0.000 2.491 119 G HA2 -0.321 3.639 3.960 0.001 0.000 0.218 119 G HA3 -0.321 3.639 3.960 0.001 0.000 0.218 119 G C 1.167 176.120 174.900 0.088 0.000 1.180 119 G CA 0.953 46.083 45.100 0.050 0.000 0.774 119 G HN 0.791 nan 8.290 nan 0.000 0.562 120 E N 0.871 121.108 120.200 0.061 0.000 2.153 120 E HA -0.184 4.167 4.350 0.001 0.000 0.194 120 E C 2.058 178.697 176.600 0.066 0.000 0.988 120 E CA 1.551 57.984 56.400 0.056 0.000 0.811 120 E CB -0.450 29.273 29.700 0.038 0.000 0.746 120 E HN 0.655 nan 8.360 nan 0.000 0.466 121 E N -0.202 120.046 120.200 0.080 0.000 2.072 121 E HA -0.178 4.173 4.350 0.001 0.000 0.190 121 E C 1.987 178.639 176.600 0.086 0.000 0.982 121 E CA 0.761 57.206 56.400 0.076 0.000 0.803 121 E CB -0.223 29.527 29.700 0.085 0.000 0.755 121 E HN 0.373 nan 8.360 nan 0.000 0.453 122 Y N 1.647 121.948 120.300 0.002 0.000 2.163 122 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 122 Y C 1.776 177.670 175.900 -0.011 0.000 1.136 122 Y CA 2.000 60.079 58.100 -0.035 0.000 1.147 122 Y CB -0.039 38.366 38.460 -0.092 0.000 0.987 122 Y HN 0.053 nan 8.280 nan 0.000 0.509 123 D N 0.248 120.719 120.400 0.119 0.000 2.144 123 D HA -0.181 4.459 4.640 0.001 0.000 0.199 123 D C 2.242 178.564 176.300 0.036 0.000 0.984 123 D CA 1.395 55.435 54.000 0.068 0.000 0.834 123 D CB -0.567 40.281 40.800 0.079 0.000 0.955 123 D HN 0.504 nan 8.370 nan 0.000 0.465 124 A N 1.198 124.029 122.820 0.017 0.000 1.858 124 A HA -0.029 4.292 4.320 0.001 0.000 0.216 124 A C 2.351 179.917 177.584 -0.030 0.000 1.190 124 A CA 2.267 54.309 52.037 0.008 0.000 0.617 124 A CB -0.795 18.213 19.000 0.014 0.000 0.827 124 A HN 0.235 nan 8.150 nan 0.000 0.443 125 A N -1.303 121.474 122.820 -0.072 0.000 1.902 125 A HA -0.201 4.120 4.320 0.001 0.000 0.217 125 A C 2.118 179.601 177.584 -0.169 0.000 1.181 125 A CA 1.412 53.377 52.037 -0.120 0.000 0.623 125 A CB -1.027 17.887 19.000 -0.143 0.000 0.818 125 A HN 0.862 nan 8.150 nan 0.000 0.443 126 W N 1.128 122.161 121.300 -0.446 0.000 2.325 126 W HA -0.171 4.489 4.660 0.001 0.000 0.299 126 W C 0.874 177.227 176.519 -0.277 0.000 1.215 126 W CA 1.927 59.004 57.345 -0.447 0.000 1.244 126 W CB -0.212 28.927 29.460 -0.534 0.000 1.140 126 W HN 0.400 nan 8.180 nan 0.000 0.523 127 N N 0.708 119.353 118.700 -0.090 0.000 2.280 127 N HA -0.061 4.679 4.740 0.001 0.000 0.192 127 N C 0.607 175.973 175.510 -0.240 0.000 1.109 127 N CA 0.702 53.652 53.050 -0.168 0.000 0.855 127 N CB 0.189 38.669 38.487 -0.012 0.000 0.974 127 N HN -0.038 nan 8.380 nan 0.000 0.482 128 S N -0.292 115.292 115.700 -0.194 0.000 2.579 128 S HA 0.159 4.629 4.470 0.001 0.000 0.275 128 S C 0.943 175.400 174.600 -0.239 0.000 1.345 128 S CA -0.399 57.725 58.200 -0.128 0.000 1.031 128 S CB 0.396 63.557 63.200 -0.066 0.000 0.892 128 S HN 0.037 nan 8.310 nan 0.000 0.529 129 F N 1.170 121.070 119.950 -0.082 0.000 2.558 129 F HA 0.089 4.617 4.527 0.001 0.000 0.298 129 F C 2.256 178.009 175.800 -0.077 0.000 1.119 129 F CA 0.315 58.267 58.000 -0.079 0.000 1.451 129 F CB -0.249 38.717 39.000 -0.057 0.000 1.091 129 F HN 0.443 nan 8.300 nan 0.000 0.563 130 V N -1.001 118.949 119.914 0.060 0.000 2.358 130 V HA -0.233 3.888 4.120 0.001 0.000 0.246 130 V C 2.221 178.282 176.094 -0.054 0.000 1.047 130 V CA 1.404 63.711 62.300 0.010 0.000 1.035 130 V CB -0.443 31.381 31.823 0.001 0.000 0.658 130 V HN 0.122 nan 8.190 nan 0.000 0.452 131 V N -0.299 119.545 119.914 -0.116 0.000 2.358 131 V HA -0.233 3.888 4.120 0.001 0.000 0.246 131 V C 2.428 178.400 176.094 -0.202 0.000 1.047 131 V CA 1.856 64.049 62.300 -0.178 0.000 1.035 131 V CB -0.607 31.062 31.823 -0.257 0.000 0.658 131 V HN 0.540 nan 8.190 nan 0.000 0.452 132 K N -0.185 120.072 120.400 -0.238 0.000 2.103 132 K HA -0.183 4.138 4.320 0.001 0.000 0.207 132 K C 2.465 178.995 176.600 -0.117 0.000 1.048 132 K CA 1.643 57.794 56.287 -0.226 0.000 0.930 132 K CB -0.355 31.970 32.500 -0.291 0.000 0.716 132 K HN 0.414 nan 8.250 nan 0.000 0.444 133 S N 0.865 116.528 115.700 -0.063 0.000 2.355 133 S HA -0.103 4.367 4.470 0.001 0.000 0.222 133 S C 1.888 176.454 174.600 -0.057 0.000 1.031 133 S CA 0.797 58.980 58.200 -0.029 0.000 0.993 133 S CB -0.060 63.142 63.200 0.003 0.000 0.859 133 S HN 0.081 nan 8.310 nan 0.000 0.453 134 L N 1.557 122.736 121.223 -0.074 0.000 2.083 134 L HA 0.002 4.343 4.340 0.001 0.000 0.209 134 L C 2.500 179.293 176.870 -0.128 0.000 1.083 134 L CA 1.239 56.025 54.840 -0.089 0.000 0.752 134 L CB -1.225 40.787 42.059 -0.078 0.000 0.899 134 L HN 0.201 nan 8.230 nan 0.000 0.433 135 V N -0.425 119.415 119.914 -0.123 0.000 2.295 135 V HA -0.291 3.829 4.120 0.001 0.000 0.246 135 V C 2.707 178.738 176.094 -0.105 0.000 1.049 135 V CA 1.583 63.814 62.300 -0.116 0.000 1.024 135 V CB -1.116 30.625 31.823 -0.137 0.000 0.648 135 V HN 0.495 nan 8.190 nan 0.000 0.447 136 A N -1.091 121.676 122.820 -0.088 0.000 1.908 136 A HA -0.322 3.999 4.320 0.001 0.000 0.218 136 A C 2.188 179.731 177.584 -0.068 0.000 1.181 136 A CA 2.153 54.153 52.037 -0.061 0.000 0.627 136 A CB -0.559 18.418 19.000 -0.039 0.000 0.818 136 A HN 0.616 nan 8.150 nan 0.000 0.445 137 Q N -0.860 118.882 119.800 -0.097 0.000 2.096 137 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 137 Q C 2.393 178.251 176.000 -0.236 0.000 0.982 137 Q CA 1.877 57.611 55.803 -0.115 0.000 0.850 137 Q CB -0.186 28.483 28.738 -0.115 0.000 0.901 137 Q HN 0.791 nan 8.270 nan 0.000 0.422 138 Q N 0.179 119.735 119.800 -0.407 0.000 2.050 138 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 138 Q C 1.903 177.878 176.000 -0.043 0.000 0.980 138 Q CA 1.314 56.834 55.803 -0.472 0.000 0.840 138 Q CB -0.008 28.535 28.738 -0.325 0.000 0.898 138 Q HN 0.438 nan 8.270 nan 0.000 0.424 139 E N 0.594 120.777 120.200 -0.028 0.000 2.072 139 E HA -0.157 4.193 4.350 0.001 0.000 0.191 139 E C 2.035 178.661 176.600 0.043 0.000 0.985 139 E CA 0.547 56.964 56.400 0.027 0.000 0.801 139 E CB -0.006 29.696 29.700 0.003 0.000 0.750 139 E HN 0.116 nan 8.360 nan 0.000 0.452 140 K N 1.073 121.489 120.400 0.027 0.000 2.026 140 K HA -0.137 4.183 4.320 0.001 0.000 0.208 140 K C 2.137 178.789 176.600 0.086 0.000 1.048 140 K CA 1.268 57.579 56.287 0.040 0.000 0.929 140 K CB -0.212 32.305 32.500 0.028 0.000 0.713 140 K HN 0.080 nan 8.250 nan 0.000 0.439 141 A N 0.956 123.876 122.820 0.167 0.000 1.940 141 A HA -0.122 4.198 4.320 0.001 0.000 0.219 141 A C 2.334 180.097 177.584 0.298 0.000 1.176 141 A CA 2.159 54.378 52.037 0.304 0.000 0.631 141 A CB -0.616 18.717 19.000 0.554 0.000 0.814 141 A HN 0.440 nan 8.150 nan 0.000 0.446 142 A N -0.336 122.623 122.820 0.231 0.000 1.930 142 A HA 0.225 4.545 4.320 0.001 0.000 0.217 142 A C 2.464 179.989 177.584 -0.098 0.000 1.175 142 A CA 1.858 53.829 52.037 -0.109 0.000 0.627 142 A CB -0.869 18.089 19.000 -0.071 0.000 0.815 142 A HN 0.999 nan 8.150 nan 0.000 0.443 143 A N 0.225 123.034 122.820 -0.019 0.000 1.898 143 A HA -0.162 4.158 4.320 0.001 0.000 0.216 143 A C 1.738 179.293 177.584 -0.048 0.000 1.181 143 A CA 1.796 53.813 52.037 -0.033 0.000 0.620 143 A CB -0.584 18.411 19.000 -0.009 0.000 0.819 143 A HN 0.431 nan 8.150 nan 0.000 0.442 144 D N -0.251 120.131 120.400 -0.031 0.000 2.149 144 D HA -0.133 4.507 4.640 0.001 0.000 0.198 144 D C 1.868 178.109 176.300 -0.098 0.000 0.990 144 D CA 1.987 55.960 54.000 -0.045 0.000 0.839 144 D CB -0.307 40.482 40.800 -0.018 0.000 0.948 144 D HN 0.503 nan 8.370 nan 0.000 0.460 145 V N -2.702 117.108 119.914 -0.172 0.000 3.647 145 V HA 0.167 4.287 4.120 0.001 0.000 0.279 145 V C 0.321 176.320 176.094 -0.159 0.000 1.314 145 V CA -0.183 61.961 62.300 -0.261 0.000 1.125 145 V CB -0.563 30.845 31.823 -0.693 0.000 0.907 145 V HN 0.081 nan 8.190 nan 0.000 0.434 146 Q N -0.024 119.700 119.800 -0.127 0.000 2.451 146 Q HA -0.214 4.127 4.340 0.001 0.000 0.305 146 Q C -0.082 175.848 176.000 -0.117 0.000 1.345 146 Q CA 0.570 56.312 55.803 -0.102 0.000 0.854 146 Q CB -1.275 27.424 28.738 -0.066 0.000 1.162 146 Q HN 0.677 nan 8.270 nan 0.000 0.440 147 L N -0.268 120.853 121.223 -0.170 0.000 2.513 147 L HA 0.170 4.510 4.340 0.001 0.000 0.272 147 L C 1.331 178.032 176.870 -0.281 0.000 1.187 147 L CA 2.098 56.839 54.840 -0.166 0.000 0.895 147 L CB 0.661 42.550 42.059 -0.284 0.000 1.147 147 L HN 0.329 nan 8.230 nan 0.000 0.483 148 R N 3.350 123.690 120.500 -0.266 0.000 2.509 148 R HA 0.625 4.965 4.340 0.001 0.000 0.297 148 R C 0.472 176.530 176.300 -0.404 0.000 0.951 148 R CA 0.413 56.238 56.100 -0.458 0.000 1.103 148 R CB -0.034 30.116 30.300 -0.249 0.000 1.283 148 R HN 0.890 nan 8.270 nan 0.000 0.534 149 G N -0.430 108.322 108.800 -0.080 0.000 2.703 149 G HA2 0.565 4.526 3.960 0.001 0.000 0.294 149 G HA3 0.565 4.526 3.960 0.001 0.000 0.294 149 G C -1.129 173.919 174.900 0.248 0.000 1.451 149 G CA 0.256 45.442 45.100 0.143 0.000 0.869 149 G HN 0.987 nan 8.290 nan 0.000 0.516 150 V N -1.373 118.677 119.914 0.228 0.000 3.001 150 V HA 0.925 5.045 4.120 0.001 0.000 0.314 150 V C -2.354 173.752 176.094 0.020 0.000 1.099 150 V CA -2.252 60.129 62.300 0.134 0.000 0.989 150 V CB 1.932 33.800 31.823 0.076 0.000 1.040 150 V HN 0.756 nan 8.190 nan 0.000 0.434 151 P HA 0.677 nan 4.420 nan 0.000 0.274 151 P C -0.675 176.671 177.300 0.076 0.000 1.237 151 P CA -0.089 62.988 63.100 -0.038 0.000 0.793 151 P CB 1.618 33.101 31.700 -0.361 0.000 0.977 152 A N 1.862 124.812 122.820 0.217 0.000 2.549 152 A HA 0.741 5.061 4.320 0.001 0.000 0.297 152 A C -1.208 176.510 177.584 0.224 0.000 1.061 152 A CA -0.699 51.451 52.037 0.189 0.000 0.690 152 A CB 1.803 20.951 19.000 0.246 0.000 1.287 152 A HN 0.606 nan 8.150 nan 0.000 0.402 153 M N 1.622 121.207 119.600 -0.025 0.000 2.324 153 M HA 0.728 5.209 4.480 0.001 0.000 0.288 153 M C -2.251 173.889 176.300 -0.267 0.000 1.097 153 M CA -0.323 55.001 55.300 0.040 0.000 0.928 153 M CB 1.361 34.072 32.600 0.186 0.000 1.648 153 M HN 0.630 nan 8.290 nan 0.000 0.460 154 F N 3.325 123.385 119.950 0.183 0.000 2.532 154 F HA 0.718 5.246 4.527 0.001 0.000 0.321 154 F C -0.537 175.324 175.800 0.102 0.000 1.089 154 F CA -0.841 57.253 58.000 0.157 0.000 0.926 154 F CB 2.035 41.144 39.000 0.181 0.000 1.168 154 F HN 0.159 nan 8.300 nan 0.000 0.459 155 V N 2.881 122.955 119.914 0.267 0.000 2.448 155 V HA 0.302 4.422 4.120 0.001 0.000 0.295 155 V C -0.203 176.004 176.094 0.187 0.000 1.025 155 V CA -1.203 61.205 62.300 0.180 0.000 0.859 155 V CB 1.408 33.298 31.823 0.111 0.000 0.988 155 V HN 0.856 nan 8.190 nan 0.000 0.431 156 N N 3.463 122.230 118.700 0.111 0.000 2.708 156 N HA -0.217 4.524 4.740 0.001 0.000 0.249 156 N C 1.237 176.763 175.510 0.027 0.000 1.097 156 N CA 1.452 54.541 53.050 0.064 0.000 0.710 156 N CB -1.089 37.444 38.487 0.077 0.000 1.032 156 N HN 1.581 nan 8.380 nan 0.000 0.551 157 G N -0.633 108.203 108.800 0.060 0.000 2.233 157 G HA2 -0.391 3.569 3.960 0.001 0.000 0.270 157 G HA3 -0.391 3.569 3.960 0.001 0.000 0.270 157 G C 0.755 175.633 174.900 -0.036 0.000 1.011 157 G CA 1.379 46.493 45.100 0.023 0.000 0.762 157 G HN 0.631 nan 8.290 nan 0.000 0.511 158 K N -1.894 118.443 120.400 -0.106 0.000 2.550 158 K HA 0.302 4.623 4.320 0.001 0.000 0.205 158 K C -0.122 176.222 176.600 -0.426 0.000 1.429 158 K CA -0.027 56.034 56.287 -0.376 0.000 0.997 158 K CB 0.713 32.773 32.500 -0.733 0.000 1.328 158 K HN 0.329 nan 8.250 nan 0.000 0.546 159 Y N 0.992 121.386 120.300 0.157 0.000 2.468 159 Y HA 0.425 4.976 4.550 0.002 0.000 0.342 159 Y C -0.514 175.484 175.900 0.164 0.000 1.021 159 Y CA -0.957 57.244 58.100 0.168 0.000 1.079 159 Y CB 1.735 40.214 38.460 0.031 0.000 1.226 159 Y HN -0.124 nan 8.280 nan 0.000 0.460 160 Q N 2.742 122.703 119.800 0.268 0.000 2.330 160 Q HA 0.408 4.748 4.340 0.001 0.000 0.269 160 Q C -1.481 174.529 176.000 0.018 0.000 1.022 160 Q CA -0.853 54.917 55.803 -0.056 0.000 0.796 160 Q CB 1.284 29.931 28.738 -0.151 0.000 1.271 160 Q HN 0.636 nan 8.270 nan 0.000 0.450 161 L N 3.269 124.447 121.223 -0.075 0.000 2.483 161 L HA 0.128 4.468 4.340 0.001 0.000 0.276 161 L C 0.088 176.981 176.870 0.039 0.000 1.213 161 L CA 0.650 55.463 54.840 -0.045 0.000 0.843 161 L CB 0.242 42.170 42.059 -0.218 0.000 1.107 161 L HN 0.735 nan 8.230 nan 0.000 0.487 162 N N 4.578 123.328 118.700 0.083 0.000 2.746 162 N HA 0.283 5.023 4.740 0.001 0.000 0.250 162 N C -1.795 173.826 175.510 0.186 0.000 1.146 162 N CA -1.642 51.481 53.050 0.122 0.000 0.828 162 N CB 1.348 39.886 38.487 0.085 0.000 1.158 162 N HN 0.219 nan 8.380 nan 0.000 0.519 163 P HA -0.120 nan 4.420 nan 0.000 0.228 163 P C 0.692 178.208 177.300 0.359 0.000 1.151 163 P CA 0.786 64.173 63.100 0.478 0.000 0.770 163 P CB 0.605 32.739 31.700 0.724 0.000 0.786 164 Q N 0.279 120.212 119.800 0.221 0.000 2.124 164 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 164 Q C 1.866 177.946 176.000 0.133 0.000 0.977 164 Q CA 1.482 57.371 55.803 0.145 0.000 0.850 164 Q CB -1.118 27.677 28.738 0.096 0.000 0.901 164 Q HN 0.282 nan 8.270 nan 0.000 0.429 165 G N 0.644 109.524 108.800 0.134 0.000 3.541 165 G HA2 0.396 4.356 3.960 0.001 0.000 0.253 165 G HA3 0.396 4.356 3.960 0.001 0.000 0.253 165 G C -0.211 174.773 174.900 0.139 0.000 1.017 165 G CA -0.079 45.084 45.100 0.106 0.000 1.832 165 G HN 0.033 nan 8.290 nan 0.000 0.649 166 M N 0.037 119.748 119.600 0.186 0.000 2.471 166 M HA 0.198 4.679 4.480 0.001 0.000 0.284 166 M C -1.765 174.667 176.300 0.220 0.000 1.203 166 M CA -0.955 54.492 55.300 0.246 0.000 0.915 166 M CB 2.734 35.595 32.600 0.434 0.000 1.734 166 M HN 0.080 nan 8.290 nan 0.000 0.485 167 D N 1.092 121.607 120.400 0.191 0.000 2.351 167 D HA 0.260 4.900 4.640 0.001 0.000 0.251 167 D C 0.533 176.906 176.300 0.121 0.000 1.137 167 D CA 0.365 54.436 54.000 0.118 0.000 0.879 167 D CB 1.173 42.025 40.800 0.086 0.000 1.181 167 D HN 0.687 nan 8.370 nan 0.000 0.448 168 T N -0.736 113.813 114.554 -0.007 0.000 3.182 168 T HA 0.087 4.437 4.350 0.001 0.000 0.277 168 T C 1.389 176.055 174.700 -0.057 0.000 1.013 168 T CA 0.195 62.224 62.100 -0.118 0.000 0.900 168 T CB -0.289 68.414 68.868 -0.275 0.000 1.098 168 T HN 0.239 nan 8.240 nan 0.000 0.543 169 S N 1.195 116.891 115.700 -0.007 0.000 2.406 169 S HA 0.038 4.509 4.470 0.001 0.000 0.228 169 S C 0.897 175.502 174.600 0.009 0.000 1.020 169 S CA 0.070 58.268 58.200 -0.003 0.000 0.965 169 S CB -0.386 62.818 63.200 0.006 0.000 0.798 169 S HN 0.534 nan 8.310 nan 0.000 0.488 170 N N 0.455 119.174 118.700 0.031 0.000 2.442 170 N HA 0.342 5.082 4.740 0.001 0.000 0.274 170 N C 0.626 176.182 175.510 0.075 0.000 1.002 170 N CA -0.349 52.726 53.050 0.042 0.000 0.910 170 N CB 1.421 39.934 38.487 0.042 0.000 1.244 170 N HN 0.192 nan 8.380 nan 0.000 0.492 171 M N 1.189 120.827 119.600 0.063 0.000 2.117 171 M HA -0.133 4.348 4.480 0.001 0.000 0.262 171 M C 0.610 176.986 176.300 0.128 0.000 1.065 171 M CA 1.378 56.737 55.300 0.099 0.000 1.114 171 M CB -0.271 32.364 32.600 0.059 0.000 1.361 171 M HN 0.414 nan 8.290 nan 0.000 0.408 172 D N 0.745 121.190 120.400 0.075 0.000 2.123 172 D HA -0.109 4.532 4.640 0.001 0.000 0.196 172 D C 2.225 178.556 176.300 0.051 0.000 0.992 172 D CA 1.269 55.300 54.000 0.050 0.000 0.833 172 D CB -0.358 40.460 40.800 0.029 0.000 0.954 172 D HN 0.202 nan 8.370 nan 0.000 0.455 173 V N 1.010 120.966 119.914 0.070 0.000 2.427 173 V HA -0.207 3.914 4.120 0.001 0.000 0.248 173 V C 2.157 178.304 176.094 0.089 0.000 1.051 173 V CA 1.083 63.422 62.300 0.064 0.000 1.048 173 V CB -0.588 31.273 31.823 0.064 0.000 0.666 173 V HN 0.065 nan 8.190 nan 0.000 0.456 174 F N 1.024 120.976 119.950 0.004 0.000 2.102 174 F HA -0.180 4.347 4.527 0.001 0.000 0.298 174 F C 2.220 178.027 175.800 0.013 0.000 1.105 174 F CA 1.858 59.866 58.000 0.012 0.000 1.239 174 F CB -0.510 38.485 39.000 -0.009 0.000 0.991 174 F HN -0.032 nan 8.300 nan 0.000 0.474 175 V N 0.679 120.500 119.914 -0.156 0.000 2.287 175 V HA -0.319 3.801 4.120 0.001 0.000 0.248 175 V C 2.496 178.485 176.094 -0.175 0.000 1.053 175 V CA 2.119 64.261 62.300 -0.263 0.000 1.027 175 V CB -0.822 30.939 31.823 -0.103 0.000 0.646 175 V HN 0.374 nan 8.190 nan 0.000 0.447 176 Q N -0.440 119.309 119.800 -0.086 0.000 2.167 176 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 176 Q C 2.187 178.162 176.000 -0.041 0.000 0.970 176 Q CA 1.565 57.341 55.803 -0.045 0.000 0.855 176 Q CB -0.385 28.342 28.738 -0.019 0.000 0.911 176 Q HN 0.748 nan 8.270 nan 0.000 0.438 177 Q N -0.582 119.179 119.800 -0.065 0.000 2.079 177 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 177 Q C 1.831 177.800 176.000 -0.051 0.000 0.974 177 Q CA 1.065 56.845 55.803 -0.038 0.000 0.840 177 Q CB -0.073 28.648 28.738 -0.029 0.000 0.898 177 Q HN 0.357 nan 8.270 nan 0.000 0.430 178 Y N 0.223 120.329 120.300 -0.324 0.000 2.145 178 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 178 Y C 2.105 177.900 175.900 -0.176 0.000 1.145 178 Y CA 1.695 59.604 58.100 -0.318 0.000 1.148 178 Y CB -0.455 37.648 38.460 -0.595 0.000 0.981 178 Y HN 0.220 nan 8.280 nan 0.000 0.507 179 A N -0.012 122.851 122.820 0.073 0.000 1.902 179 A HA -0.207 4.114 4.320 0.001 0.000 0.217 179 A C 1.895 179.470 177.584 -0.014 0.000 1.181 179 A CA 2.084 54.144 52.037 0.038 0.000 0.623 179 A CB -0.851 18.156 19.000 0.012 0.000 0.818 179 A HN 0.522 nan 8.150 nan 0.000 0.443 180 D N -0.601 119.794 120.400 -0.007 0.000 2.144 180 D HA -0.079 4.562 4.640 0.001 0.000 0.199 180 D C 2.019 178.300 176.300 -0.031 0.000 0.984 180 D CA 1.772 55.779 54.000 0.012 0.000 0.834 180 D CB -0.628 40.212 40.800 0.068 0.000 0.955 180 D HN 0.422 nan 8.370 nan 0.000 0.465 181 T N 0.300 114.820 114.554 -0.056 0.000 2.746 181 T HA -0.082 4.268 4.350 0.001 0.000 0.267 181 T C 2.243 176.804 174.700 -0.231 0.000 1.039 181 T CA 0.701 62.698 62.100 -0.170 0.000 1.142 181 T CB -0.288 68.515 68.868 -0.108 0.000 0.866 181 T HN -0.014 nan 8.240 nan 0.000 0.444 182 V N 1.607 121.399 119.914 -0.204 0.000 2.343 182 V HA -0.144 3.976 4.120 0.001 0.000 0.247 182 V C 2.654 178.654 176.094 -0.156 0.000 1.051 182 V CA 1.368 63.562 62.300 -0.177 0.000 1.036 182 V CB -0.513 31.250 31.823 -0.101 0.000 0.654 182 V HN 0.348 nan 8.190 nan 0.000 0.451 183 K N -0.319 120.013 120.400 -0.114 0.000 2.009 183 K HA -0.238 4.082 4.320 0.001 0.000 0.210 183 K C 2.283 178.801 176.600 -0.137 0.000 1.049 183 K CA 2.234 58.465 56.287 -0.093 0.000 0.929 183 K CB -0.530 31.942 32.500 -0.047 0.000 0.714 183 K HN 0.571 nan 8.250 nan 0.000 0.440 184 Y N 1.776 121.880 120.300 -0.326 0.000 2.114 184 Y HA -0.225 4.326 4.550 0.001 0.000 0.282 184 Y C 2.025 177.652 175.900 -0.455 0.000 1.165 184 Y CA 1.718 59.555 58.100 -0.439 0.000 1.148 184 Y CB -0.565 37.401 38.460 -0.824 0.000 0.972 184 Y HN 0.015 nan 8.280 nan 0.000 0.504 185 L N 0.158 120.947 121.223 -0.724 0.000 2.131 185 L HA -0.191 4.150 4.340 0.001 0.000 0.210 185 L C 2.689 179.258 176.870 -0.501 0.000 1.092 185 L CA 1.541 55.863 54.840 -0.864 0.000 0.759 185 L CB -0.882 40.756 42.059 -0.702 0.000 0.903 185 L HN 0.428 nan 8.230 nan 0.000 0.435 186 S N -0.801 114.718 115.700 -0.301 0.000 2.474 186 S HA -0.140 4.330 4.470 0.001 0.000 0.235 186 S C 1.491 175.994 174.600 -0.161 0.000 0.997 186 S CA 0.807 58.908 58.200 -0.164 0.000 0.949 186 S CB -0.204 62.934 63.200 -0.104 0.000 0.766 186 S HN 0.527 nan 8.310 nan 0.000 0.517 187 E N 0.570 120.632 120.200 -0.230 0.000 2.472 187 E HA 0.225 4.576 4.350 0.001 0.000 0.196 187 E C 0.663 177.131 176.600 -0.219 0.000 1.033 187 E CA -0.101 56.191 56.400 -0.180 0.000 0.886 187 E CB 0.335 29.948 29.700 -0.146 0.000 0.944 187 E HN 0.557 nan 8.360 nan 0.000 0.492 188 K N 0.000 120.191 120.400 -0.349 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.078 56.287 -0.349 0.000 0.838 188 K CB 0.000 32.064 32.500 -0.727 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543