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 3cws_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.414 32.600 -0.310 0.000 1.302 2 Y N 2.702 123.039 120.300 0.060 0.000 2.379 2 Y HA 0.424 4.975 4.550 0.001 0.000 0.337 2 Y C 1.196 177.150 175.900 0.090 0.000 1.238 2 Y CA 0.565 58.704 58.100 0.064 0.000 1.405 2 Y CB 0.385 38.878 38.460 0.054 0.000 1.310 2 Y HN 0.299 nan 8.280 nan 0.000 0.569 3 T N 1.082 115.776 114.554 0.234 0.000 2.916 3 T HA 0.787 5.137 4.350 0.001 0.000 0.298 3 T C -1.157 173.591 174.700 0.079 0.000 1.031 3 T CA -0.957 61.210 62.100 0.111 0.000 0.993 3 T CB 0.876 69.788 68.868 0.074 0.000 1.045 3 T HN 0.519 nan 8.240 nan 0.000 0.454 4 L N 2.161 123.412 121.223 0.047 0.000 2.354 4 L HA 0.608 4.949 4.340 0.001 0.000 0.264 4 L C -0.210 176.698 176.870 0.063 0.000 1.008 4 L CA -1.165 53.724 54.840 0.082 0.000 0.819 4 L CB 2.265 44.408 42.059 0.140 0.000 1.339 4 L HN 0.702 nan 8.230 nan 0.000 0.420 5 N N 0.160 118.902 118.700 0.070 0.000 2.477 5 N HA 0.663 5.404 4.740 0.001 0.000 0.284 5 N C -1.379 174.248 175.510 0.196 0.000 1.182 5 N CA -0.440 52.624 53.050 0.024 0.000 0.949 5 N CB 1.544 40.019 38.487 -0.021 0.000 1.204 5 N HN 0.514 nan 8.380 nan 0.000 0.526 6 W N -0.635 120.734 121.300 0.116 0.000 3.018 6 W HA 0.484 5.145 4.660 0.001 0.000 0.352 6 W C -1.736 174.830 176.519 0.078 0.000 1.230 6 W CA -0.767 56.653 57.345 0.125 0.000 1.162 6 W CB 0.749 30.330 29.460 0.202 0.000 1.483 6 W HN 0.168 nan 8.180 nan 0.000 0.584 7 Q N 2.009 122.084 119.800 0.458 0.000 2.307 7 Q HA 0.409 4.750 4.340 0.001 0.000 0.262 7 Q C -2.304 173.909 176.000 0.356 0.000 0.961 7 Q CA -1.810 54.112 55.803 0.198 0.000 0.882 7 Q CB 2.186 30.968 28.738 0.073 0.000 1.264 7 Q HN 0.117 nan 8.270 nan 0.000 0.446 8 P HA 0.167 nan 4.420 nan 0.000 0.275 8 P C -2.472 174.868 177.300 0.067 0.000 1.228 8 P CA -0.990 62.228 63.100 0.197 0.000 0.786 8 P CB 0.388 32.099 31.700 0.018 0.000 0.927 9 P HA 0.261 nan 4.420 nan 0.000 0.282 9 P C -1.710 175.625 177.300 0.057 0.000 1.259 9 P CA -0.290 62.876 63.100 0.110 0.000 0.826 9 P CB 0.833 32.554 31.700 0.036 0.000 1.064 10 Y N 0.508 120.762 120.300 -0.078 0.000 2.331 10 Y HA 0.241 4.791 4.550 0.001 0.000 0.326 10 Y C -0.656 175.023 175.900 -0.369 0.000 1.020 10 Y CA -1.016 56.819 58.100 -0.442 0.000 1.136 10 Y CB 1.223 39.061 38.460 -1.036 0.000 1.157 10 Y HN 0.238 nan 8.280 nan 0.000 0.444 11 D N 5.132 125.410 120.400 -0.202 0.000 2.517 11 D HA 0.024 4.664 4.640 0.001 0.000 0.220 11 D C 0.326 176.712 176.300 0.143 0.000 1.158 11 D CA 0.052 54.060 54.000 0.014 0.000 0.992 11 D CB 0.069 40.844 40.800 -0.042 0.000 1.058 11 D HN 0.754 nan 8.370 nan 0.000 0.516 12 W N 1.662 123.112 121.300 0.249 0.000 2.402 12 W HA -0.139 4.521 4.660 0.001 0.000 0.286 12 W C 2.527 179.108 176.519 0.104 0.000 1.221 12 W CA 0.295 57.715 57.345 0.125 0.000 1.257 12 W CB -0.015 29.380 29.460 -0.108 0.000 1.120 12 W HN 0.296 nan 8.180 nan 0.000 0.551 13 S N -0.979 114.918 115.700 0.328 0.000 2.383 13 S HA -0.229 4.241 4.470 0.001 0.000 0.227 13 S C 1.254 175.961 174.600 0.178 0.000 1.026 13 S CA 1.384 59.714 58.200 0.217 0.000 0.981 13 S CB -0.765 62.544 63.200 0.180 0.000 0.818 13 S HN 0.481 nan 8.310 nan 0.000 0.472 14 W N 1.983 123.313 121.300 0.048 0.000 2.355 14 W HA -0.146 4.515 4.660 0.001 0.000 0.309 14 W C 2.220 178.737 176.519 -0.004 0.000 1.206 14 W CA 1.654 58.985 57.345 -0.023 0.000 1.284 14 W CB -0.459 28.922 29.460 -0.133 0.000 1.145 14 W HN 0.256 nan 8.180 nan 0.000 0.502 15 M N 0.623 120.281 119.600 0.097 0.000 2.065 15 M HA -0.189 4.291 4.480 0.001 0.000 0.259 15 M C 2.022 178.314 176.300 -0.013 0.000 1.069 15 M CA 2.038 57.316 55.300 -0.037 0.000 1.110 15 M CB -1.215 31.498 32.600 0.189 0.000 1.328 15 M HN 0.144 nan 8.290 nan 0.000 0.405 16 L N -0.700 120.604 121.223 0.134 0.000 2.127 16 L HA -0.116 4.225 4.340 0.001 0.000 0.211 16 L C 2.434 179.328 176.870 0.040 0.000 1.089 16 L CA 1.220 56.149 54.840 0.148 0.000 0.757 16 L CB -1.443 40.715 42.059 0.164 0.000 0.899 16 L HN 0.586 nan 8.230 nan 0.000 0.434 17 G N -0.635 108.130 108.800 -0.059 0.000 2.403 17 G HA2 -0.294 3.667 3.960 0.001 0.000 0.216 17 G HA3 -0.294 3.667 3.960 0.001 0.000 0.216 17 G C 1.459 176.256 174.900 -0.172 0.000 1.154 17 G CA 0.292 45.329 45.100 -0.105 0.000 0.784 17 G HN 0.292 nan 8.290 nan 0.000 0.538 18 F N 1.254 120.896 119.950 -0.512 0.000 2.134 18 F HA 0.053 4.581 4.527 0.001 0.000 0.299 18 F C 2.357 178.020 175.800 -0.227 0.000 1.097 18 F CA 1.147 58.843 58.000 -0.507 0.000 1.264 18 F CB -0.127 38.285 39.000 -0.979 0.000 1.001 18 F HN 0.029 nan 8.300 nan 0.000 0.479 19 L N -0.291 120.990 121.223 0.097 0.000 2.093 19 L HA -0.136 4.204 4.340 0.001 0.000 0.208 19 L C 2.759 179.670 176.870 0.068 0.000 1.085 19 L CA 1.018 55.934 54.840 0.127 0.000 0.755 19 L CB -1.134 41.033 42.059 0.179 0.000 0.904 19 L HN 0.245 nan 8.230 nan 0.000 0.435 20 A N 0.111 122.951 122.820 0.034 0.000 1.930 20 A HA -0.112 4.208 4.320 0.001 0.000 0.217 20 A C 2.520 180.078 177.584 -0.044 0.000 1.175 20 A CA 1.474 53.520 52.037 0.014 0.000 0.627 20 A CB -0.577 18.424 19.000 0.000 0.000 0.815 20 A HN 0.378 nan 8.150 nan 0.000 0.443 21 A N -0.222 122.530 122.820 -0.114 0.000 2.019 21 A HA -0.136 4.184 4.320 0.001 0.000 0.219 21 A C 2.111 179.609 177.584 -0.144 0.000 1.164 21 A CA 1.518 53.466 52.037 -0.148 0.000 0.644 21 A CB -0.307 18.558 19.000 -0.226 0.000 0.805 21 A HN 0.566 nan 8.150 nan 0.000 0.449 22 R N -0.840 119.573 120.500 -0.144 0.000 2.397 22 R HA 0.392 4.733 4.340 0.001 0.000 0.241 22 R C 0.615 176.918 176.300 0.006 0.000 0.914 22 R CA 0.298 56.347 56.100 -0.084 0.000 1.071 22 R CB 0.110 30.341 30.300 -0.116 0.000 1.116 22 R HN 0.378 nan 8.270 nan 0.000 0.524 23 A N 1.403 124.239 122.820 0.027 0.000 2.561 23 A HA 0.182 4.503 4.320 0.001 0.000 0.234 23 A C 0.269 177.888 177.584 0.059 0.000 1.055 23 A CA 0.113 52.193 52.037 0.071 0.000 0.756 23 A CB 0.375 19.414 19.000 0.065 0.000 0.986 23 A HN 0.031 nan 8.150 nan 0.000 0.505 24 V N 3.224 123.191 119.914 0.089 0.000 2.398 24 V HA 0.232 4.353 4.120 0.001 0.000 0.286 24 V C 0.525 176.657 176.094 0.064 0.000 1.026 24 V CA -0.493 61.862 62.300 0.090 0.000 0.868 24 V CB 1.368 33.286 31.823 0.157 0.000 0.982 24 V HN 0.937 nan 8.190 nan 0.000 0.443 25 S N 3.697 119.415 115.700 0.031 0.000 2.546 25 S HA 0.207 4.678 4.470 0.001 0.000 0.290 25 S C 1.099 175.697 174.600 -0.003 0.000 1.290 25 S CA 0.385 58.584 58.200 -0.003 0.000 1.069 25 S CB 0.611 63.803 63.200 -0.013 0.000 0.846 25 S HN 1.092 nan 8.310 nan 0.000 0.495 26 S N 0.161 115.830 115.700 -0.052 0.000 2.154 26 S HA -0.174 4.296 4.470 0.001 0.000 0.247 26 S C 1.018 175.640 174.600 0.038 0.000 1.170 26 S CA 1.057 59.218 58.200 -0.065 0.000 1.419 26 S CB -1.286 61.906 63.200 -0.014 0.000 1.768 26 S HN 0.539 nan 8.310 nan 0.000 0.587 27 V N 0.973 120.954 119.914 0.112 0.000 2.690 27 V HA 0.227 4.347 4.120 0.001 0.000 0.240 27 V C 0.803 177.049 176.094 0.252 0.000 1.078 27 V CA 1.039 63.478 62.300 0.232 0.000 1.102 27 V CB 0.103 32.070 31.823 0.240 0.000 0.800 27 V HN 0.494 nan 8.190 nan 0.000 0.479 28 E N -0.384 119.899 120.200 0.139 0.000 2.263 28 E HA 0.627 4.977 4.350 0.001 0.000 0.264 28 E C -1.147 175.463 176.600 0.017 0.000 0.923 28 E CA -0.433 55.999 56.400 0.054 0.000 0.802 28 E CB 2.123 31.839 29.700 0.028 0.000 1.228 28 E HN 0.078 nan 8.360 nan 0.000 0.417 29 T N 0.951 115.473 114.554 -0.054 0.000 3.031 29 T HA 0.324 4.675 4.350 0.001 0.000 0.305 29 T C -1.070 173.568 174.700 -0.104 0.000 0.985 29 T CA -0.572 61.516 62.100 -0.020 0.000 1.008 29 T CB 0.968 69.907 68.868 0.119 0.000 1.005 29 T HN 0.182 nan 8.240 nan 0.000 0.444 30 V N 2.332 122.197 119.914 -0.082 0.000 2.495 30 V HA 0.973 5.093 4.120 0.001 0.000 0.298 30 V C 0.156 176.124 176.094 -0.210 0.000 1.031 30 V CA -0.727 61.530 62.300 -0.071 0.000 0.871 30 V CB 1.408 33.287 31.823 0.094 0.000 0.988 30 V HN 1.064 nan 8.190 nan 0.000 0.432 31 A N 2.613 125.194 122.820 -0.398 0.000 2.483 31 A HA 0.689 5.010 4.320 0.001 0.000 0.286 31 A C 0.720 178.162 177.584 -0.237 0.000 1.207 31 A CA -0.012 51.772 52.037 -0.423 0.000 0.764 31 A CB 1.281 19.754 19.000 -0.878 0.000 1.341 31 A HN 0.793 nan 8.150 nan 0.000 0.428 32 D N -0.663 119.651 120.400 -0.144 0.000 2.312 32 D HA -0.101 4.540 4.640 0.001 0.000 0.211 32 D C 1.109 177.382 176.300 -0.045 0.000 0.964 32 D CA 1.739 55.708 54.000 -0.051 0.000 0.877 32 D CB -0.032 40.760 40.800 -0.013 0.000 0.924 32 D HN 0.474 nan 8.370 nan 0.000 0.515 33 S N -1.694 113.964 115.700 -0.069 0.000 2.666 33 S HA 0.246 4.717 4.470 0.001 0.000 0.239 33 S C 0.157 174.789 174.600 0.053 0.000 1.031 33 S CA -0.726 57.467 58.200 -0.011 0.000 1.015 33 S CB -0.324 62.913 63.200 0.062 0.000 0.981 33 S HN 0.496 nan 8.310 nan 0.000 0.547 34 Y N -1.683 118.601 120.300 -0.027 0.000 2.689 34 Y HA 0.757 5.308 4.550 0.001 0.000 0.333 34 Y C -1.744 174.236 175.900 0.134 0.000 1.208 34 Y CA -2.039 56.061 58.100 -0.001 0.000 1.055 34 Y CB 0.592 39.049 38.460 -0.005 0.000 1.304 34 Y HN 0.046 nan 8.280 nan 0.000 0.455 35 Y N 1.519 121.992 120.300 0.288 0.000 2.421 35 Y HA 0.878 5.428 4.550 0.001 0.000 0.339 35 Y C -1.405 174.709 175.900 0.356 0.000 0.996 35 Y CA -0.796 57.471 58.100 0.278 0.000 1.046 35 Y CB 1.910 40.599 38.460 0.382 0.000 1.226 35 Y HN 1.113 nan 8.280 nan 0.000 0.445 36 A N 6.412 129.093 122.820 -0.230 0.000 2.515 36 A HA 0.966 5.287 4.320 0.001 0.000 0.298 36 A C -1.415 175.987 177.584 -0.305 0.000 1.059 36 A CA -0.839 51.115 52.037 -0.140 0.000 0.698 36 A CB 1.850 20.888 19.000 0.064 0.000 1.289 36 A HN 0.974 nan 8.150 nan 0.000 0.404 37 R N -0.367 119.996 120.500 -0.228 0.000 2.741 37 R HA 0.650 4.991 4.340 0.001 0.000 0.276 37 R C -0.595 175.593 176.300 -0.186 0.000 1.028 37 R CA -0.114 55.912 56.100 -0.124 0.000 0.865 37 R CB 0.614 30.885 30.300 -0.050 0.000 1.268 37 R HN 1.071 nan 8.270 nan 0.000 0.475 38 S N 0.840 116.512 115.700 -0.046 0.000 2.585 38 S HA 0.559 5.030 4.470 0.001 0.000 0.273 38 S C -0.199 174.438 174.600 0.062 0.000 1.339 38 S CA -0.601 57.593 58.200 -0.009 0.000 1.028 38 S CB 1.034 64.328 63.200 0.156 0.000 0.906 38 S HN 0.561 nan 8.310 nan 0.000 0.528 39 L N 0.987 122.253 121.223 0.073 0.000 2.526 39 L HA 0.747 5.087 4.340 0.001 0.000 0.263 39 L C -0.836 176.106 176.870 0.120 0.000 0.943 39 L CA -0.358 54.541 54.840 0.098 0.000 0.859 39 L CB 1.542 43.645 42.059 0.075 0.000 1.313 39 L HN 1.107 nan 8.230 nan 0.000 0.406 40 A N 4.001 126.903 122.820 0.137 0.000 2.350 40 A HA 0.899 5.219 4.320 0.001 0.000 0.324 40 A C -1.481 176.187 177.584 0.141 0.000 1.118 40 A CA -0.533 51.591 52.037 0.145 0.000 0.783 40 A CB 1.874 20.966 19.000 0.153 0.000 1.236 40 A HN 0.631 nan 8.150 nan 0.000 0.457 41 V N 2.820 122.830 119.914 0.160 0.000 2.501 41 V HA 0.593 4.713 4.120 0.001 0.000 0.277 41 V C 0.854 177.060 176.094 0.187 0.000 1.004 41 V CA 0.461 62.857 62.300 0.162 0.000 0.862 41 V CB 0.198 32.116 31.823 0.159 0.000 1.035 41 V HN 2.243 nan 8.190 nan 0.000 0.448 42 G N 4.511 113.383 108.800 0.119 0.000 2.556 42 G HA2 -0.226 3.734 3.960 0.001 0.000 0.283 42 G HA3 -0.226 3.734 3.960 0.001 0.000 0.283 42 G C 0.466 175.370 174.900 0.007 0.000 1.177 42 G CA 0.534 45.673 45.100 0.064 0.000 0.978 42 G HN 0.561 nan 8.290 nan 0.000 0.554 43 E N 0.498 120.620 120.200 -0.130 0.000 2.463 43 E HA 0.218 4.568 4.350 0.001 0.000 0.193 43 E C -0.024 176.447 176.600 -0.215 0.000 1.041 43 E CA 0.102 56.392 56.400 -0.183 0.000 0.879 43 E CB 0.139 29.693 29.700 -0.243 0.000 0.997 43 E HN 0.423 nan 8.360 nan 0.000 0.478 44 Y N 0.905 121.234 120.300 0.048 0.000 2.304 44 Y HA 0.322 4.872 4.550 0.001 0.000 0.328 44 Y C 0.826 176.762 175.900 0.061 0.000 1.123 44 Y CA -0.080 58.051 58.100 0.050 0.000 1.218 44 Y CB 0.852 39.340 38.460 0.046 0.000 1.207 44 Y HN -0.297 nan 8.280 nan 0.000 0.495 45 R N 1.348 121.980 120.500 0.219 0.000 2.698 45 R HA 0.802 5.142 4.340 0.001 0.000 0.275 45 R C -0.419 175.979 176.300 0.162 0.000 1.001 45 R CA -0.936 55.263 56.100 0.165 0.000 0.896 45 R CB 2.526 32.904 30.300 0.131 0.000 1.218 45 R HN 0.889 nan 8.270 nan 0.000 0.462 46 G N 0.287 109.173 108.800 0.143 0.000 0.000 46 G HA2 0.386 4.347 3.960 0.001 0.000 0.000 46 G HA3 0.386 4.347 3.960 0.001 0.000 0.000 46 G C -1.868 173.054 174.900 0.037 0.000 0.000 46 G CA -0.470 44.722 45.100 0.152 0.000 0.000 46 G HN 0.303 nan 8.290 nan 0.000 0.000 47 V N 0.092 119.965 119.914 -0.069 0.000 2.604 47 V HA 0.665 4.786 4.120 0.001 0.000 0.305 47 V C -0.279 175.700 176.094 -0.192 0.000 1.043 47 V CA -0.659 61.453 62.300 -0.315 0.000 0.888 47 V CB 1.586 32.952 31.823 -0.761 0.000 0.995 47 V HN 0.679 nan 8.190 nan 0.000 0.429 48 V N 3.153 122.980 119.914 -0.145 0.000 2.459 48 V HA 0.582 4.702 4.120 0.001 0.000 0.295 48 V C 0.068 176.152 176.094 -0.016 0.000 1.029 48 V CA -0.328 61.958 62.300 -0.025 0.000 0.874 48 V CB 1.926 33.788 31.823 0.065 0.000 0.985 48 V HN 0.934 nan 8.190 nan 0.000 0.438 49 T N 3.944 118.508 114.554 0.017 0.000 2.812 49 T HA 0.709 5.059 4.350 0.001 0.000 0.282 49 T C -0.139 174.639 174.700 0.130 0.000 0.990 49 T CA -0.308 61.816 62.100 0.039 0.000 0.960 49 T CB 1.570 70.387 68.868 -0.085 0.000 0.948 49 T HN 0.934 nan 8.240 nan 0.000 0.438 50 A N 4.001 126.962 122.820 0.235 0.000 2.287 50 A HA 0.810 5.131 4.320 0.001 0.000 0.317 50 A C -0.457 177.180 177.584 0.088 0.000 1.220 50 A CA -0.684 51.472 52.037 0.197 0.000 0.835 50 A CB 0.287 19.488 19.000 0.336 0.000 1.180 50 A HN 0.884 nan 8.150 nan 0.000 0.500 51 I N 5.105 125.678 120.570 0.006 0.000 2.411 51 I HA 0.315 4.486 4.170 0.001 0.000 0.284 51 I C -2.311 173.695 176.117 -0.186 0.000 1.012 51 I CA -2.167 59.107 61.300 -0.043 0.000 1.119 51 I CB 2.502 40.526 38.000 0.040 0.000 1.261 51 I HN 0.469 nan 8.210 nan 0.000 0.448 52 P HA 0.112 nan 4.420 nan 0.000 0.278 52 P C -1.062 176.078 177.300 -0.267 0.000 1.238 52 P CA -0.140 62.534 63.100 -0.710 0.000 0.794 52 P CB 1.534 32.080 31.700 -1.923 0.000 0.955 53 D N 3.277 123.645 120.400 -0.054 0.000 2.404 53 D HA 0.130 4.770 4.640 0.001 0.000 0.267 53 D C 1.368 177.713 176.300 0.075 0.000 1.194 53 D CA -0.597 53.412 54.000 0.015 0.000 0.910 53 D CB 0.240 41.074 40.800 0.055 0.000 1.090 53 D HN -0.041 nan 8.370 nan 0.000 0.511 54 I N 2.068 122.725 120.570 0.146 0.000 2.151 54 I HA -0.270 3.901 4.170 0.001 0.000 0.243 54 I C 2.379 178.558 176.117 0.104 0.000 1.080 54 I CA 1.157 62.622 61.300 0.275 0.000 1.339 54 I CB -1.584 36.544 38.000 0.214 0.000 1.039 54 I HN 0.402 nan 8.210 nan 0.000 0.409 55 A N 0.647 123.466 122.820 -0.002 0.000 2.032 55 A HA -0.172 4.149 4.320 0.001 0.000 0.221 55 A C 2.027 179.430 177.584 -0.302 0.000 1.165 55 A CA 1.459 53.446 52.037 -0.084 0.000 0.645 55 A CB -0.338 18.627 19.000 -0.058 0.000 0.807 55 A HN 0.507 nan 8.150 nan 0.000 0.453 56 R N -1.658 118.582 120.500 -0.433 0.000 2.590 56 R HA 0.187 4.528 4.340 0.001 0.000 0.410 56 R C -0.746 174.930 176.300 -1.041 0.000 1.010 56 R CA 0.215 55.870 56.100 -0.742 0.000 1.155 56 R CB -0.382 29.695 30.300 -0.371 0.000 1.455 56 R HN 0.807 nan 8.270 nan 0.000 0.567 57 H N -0.289 118.363 119.070 -0.697 0.000 2.626 57 H HA -0.162 4.395 4.556 0.001 0.000 0.317 57 H C -0.615 173.682 175.328 -1.718 0.000 1.140 57 H CA 0.873 55.828 56.048 -1.821 0.000 1.134 57 H CB -1.952 27.039 29.762 -1.285 0.000 1.486 57 H HN 0.041 nan 8.280 nan 0.000 0.417 58 T N 0.752 114.663 114.554 -1.073 0.000 2.887 58 T HA 0.565 4.916 4.350 0.001 0.000 0.288 58 T C -0.294 174.269 174.700 -0.229 0.000 1.021 58 T CA -0.874 60.905 62.100 -0.535 0.000 1.000 58 T CB 2.136 70.706 68.868 -0.498 0.000 1.034 58 T HN 0.227 nan 8.240 nan 0.000 0.467 59 L N 3.299 124.441 121.223 -0.136 0.000 2.342 59 L HA 0.481 4.822 4.340 0.001 0.000 0.276 59 L C -1.062 175.683 176.870 -0.208 0.000 0.997 59 L CA -0.375 54.412 54.840 -0.089 0.000 0.838 59 L CB 0.601 42.740 42.059 0.133 0.000 1.224 59 L HN 0.705 nan 8.230 nan 0.000 0.416 60 H N 5.597 124.675 119.070 0.013 0.000 2.580 60 H HA 0.557 5.113 4.556 0.001 0.000 0.322 60 H C -0.475 174.887 175.328 0.057 0.000 1.082 60 H CA -0.317 55.748 56.048 0.028 0.000 1.383 60 H CB 1.004 30.756 29.762 -0.017 0.000 1.450 60 H HN 0.382 nan 8.280 nan 0.000 0.505 61 I N 2.682 123.383 120.570 0.220 0.000 2.436 61 I HA 0.183 4.354 4.170 0.001 0.000 0.289 61 I C -0.143 176.104 176.117 0.217 0.000 1.010 61 I CA -0.602 60.824 61.300 0.208 0.000 1.098 61 I CB 1.399 39.531 38.000 0.221 0.000 1.266 61 I HN 0.658 nan 8.210 nan 0.000 0.434 62 N N 6.729 125.513 118.700 0.140 0.000 2.362 62 N HA 0.686 5.426 4.740 0.001 0.000 0.298 62 N C -1.662 173.907 175.510 0.097 0.000 1.048 62 N CA -0.434 52.676 53.050 0.099 0.000 0.858 62 N CB 1.580 40.074 38.487 0.012 0.000 1.218 62 N HN 0.511 nan 8.380 nan 0.000 0.488 63 L N 1.807 123.106 121.223 0.126 0.000 2.365 63 L HA 0.514 4.854 4.340 0.001 0.000 0.273 63 L C 0.259 177.178 176.870 0.083 0.000 1.000 63 L CA -1.080 53.820 54.840 0.100 0.000 0.819 63 L CB 1.891 44.038 42.059 0.145 0.000 1.284 63 L HN 0.687 nan 8.230 nan 0.000 0.418 64 S N 1.270 117.014 115.700 0.073 0.000 2.593 64 S HA 0.306 4.776 4.470 0.001 0.000 0.269 64 S C 1.315 175.996 174.600 0.136 0.000 1.334 64 S CA -0.039 58.248 58.200 0.144 0.000 1.015 64 S CB 1.562 64.935 63.200 0.289 0.000 0.912 64 S HN 0.747 nan 8.310 nan 0.000 0.541 65 A N 2.215 125.115 122.820 0.133 0.000 1.971 65 A HA -0.052 4.268 4.320 0.001 0.000 0.222 65 A C 2.203 179.847 177.584 0.100 0.000 1.182 65 A CA 2.117 54.212 52.037 0.097 0.000 0.649 65 A CB -1.904 17.142 19.000 0.078 0.000 0.818 65 A HN 1.300 nan 8.150 nan 0.000 0.458 66 G N -1.255 107.621 108.800 0.128 0.000 2.535 66 G HA2 0.048 4.009 3.960 0.001 0.000 0.218 66 G HA3 0.048 4.009 3.960 0.001 0.000 0.218 66 G C 1.279 176.271 174.900 0.154 0.000 1.122 66 G CA 0.964 46.156 45.100 0.153 0.000 0.769 66 G HN 0.484 nan 8.290 nan 0.000 0.549 67 L N -0.908 120.372 121.223 0.094 0.000 2.638 67 L HA 0.273 4.614 4.340 0.001 0.000 0.232 67 L C 2.288 179.130 176.870 -0.045 0.000 1.099 67 L CA -0.040 54.822 54.840 0.038 0.000 0.883 67 L CB 0.317 42.412 42.059 0.059 0.000 1.136 67 L HN 0.028 nan 8.230 nan 0.000 0.492 68 E N 1.416 121.614 120.200 -0.004 0.000 2.147 68 E HA -0.212 4.139 4.350 0.001 0.000 0.199 68 E C -0.680 175.861 176.600 -0.099 0.000 1.005 68 E CA 1.854 58.256 56.400 0.003 0.000 0.810 68 E CB -0.941 28.785 29.700 0.043 0.000 0.736 68 E HN 0.279 nan 8.360 nan 0.000 0.460 69 P HA -0.100 nan 4.420 nan 0.000 0.222 69 P C 0.206 177.272 177.300 -0.390 0.000 1.147 69 P CA 1.290 64.158 63.100 -0.386 0.000 0.790 69 P CB 0.167 31.416 31.700 -0.751 0.000 0.780 70 V N -5.539 114.155 119.914 -0.367 0.000 2.854 70 V HA 0.594 4.715 4.120 0.001 0.000 0.366 70 V C 1.456 177.466 176.094 -0.141 0.000 1.322 70 V CA -0.087 62.084 62.300 -0.215 0.000 1.243 70 V CB -0.494 31.233 31.823 -0.161 0.000 1.337 70 V HN -0.079 nan 8.190 nan 0.000 0.585 71 A N 1.821 124.552 122.820 -0.149 0.000 1.859 71 A HA -0.079 4.241 4.320 0.001 0.000 0.217 71 A C 2.449 179.873 177.584 -0.268 0.000 1.198 71 A CA 2.693 54.600 52.037 -0.216 0.000 0.629 71 A CB -0.917 17.931 19.000 -0.254 0.000 0.830 71 A HN 1.256 nan 8.150 nan 0.000 0.446 72 A N -1.223 121.468 122.820 -0.215 0.000 1.986 72 A HA -0.207 4.113 4.320 0.001 0.000 0.220 72 A C 2.037 179.560 177.584 -0.101 0.000 1.171 72 A CA 1.919 53.858 52.037 -0.164 0.000 0.640 72 A CB -0.426 18.517 19.000 -0.095 0.000 0.811 72 A HN 0.546 nan 8.150 nan 0.000 0.451 73 E N -0.621 119.534 120.200 -0.075 0.000 2.158 73 E HA -0.100 4.250 4.350 0.001 0.000 0.191 73 E C 2.053 178.638 176.600 -0.025 0.000 0.982 73 E CA 0.992 57.373 56.400 -0.032 0.000 0.823 73 E CB -0.270 29.425 29.700 -0.009 0.000 0.766 73 E HN 0.650 nan 8.360 nan 0.000 0.468 74 C N 0.502 119.775 119.300 -0.045 0.000 2.440 74 C HA -0.049 4.412 4.460 0.001 0.000 0.278 74 C C 2.761 177.742 174.990 -0.014 0.000 1.295 74 C CA 0.289 59.296 59.018 -0.018 0.000 1.738 74 C CB -1.081 26.644 27.740 -0.025 0.000 1.987 74 C HN 0.371 nan 8.230 nan 0.000 0.492 75 L N 1.144 122.328 121.223 -0.066 0.000 2.046 75 L HA -0.136 4.204 4.340 0.001 0.000 0.208 75 L C 2.921 179.800 176.870 0.015 0.000 1.077 75 L CA 1.587 56.407 54.840 -0.033 0.000 0.747 75 L CB -0.850 41.147 42.059 -0.105 0.000 0.896 75 L HN 0.321 nan 8.230 nan 0.000 0.432 76 A N 0.380 123.199 122.820 -0.002 0.000 1.883 76 A HA -0.237 4.084 4.320 0.001 0.000 0.217 76 A C 2.328 179.923 177.584 0.019 0.000 1.186 76 A CA 1.837 53.882 52.037 0.013 0.000 0.624 76 A CB -0.397 18.605 19.000 0.004 0.000 0.822 76 A HN 0.326 nan 8.150 nan 0.000 0.444 77 K N -1.653 118.755 120.400 0.013 0.000 2.063 77 K HA -0.150 4.170 4.320 0.001 0.000 0.208 77 K C 2.018 178.611 176.600 -0.013 0.000 1.048 77 K CA 1.700 57.988 56.287 0.001 0.000 0.928 77 K CB -0.258 32.249 32.500 0.012 0.000 0.713 77 K HN 0.364 nan 8.250 nan 0.000 0.442 78 M N 0.921 120.543 119.600 0.037 0.000 2.132 78 M HA -0.131 4.350 4.480 0.001 0.000 0.263 78 M C 2.201 178.582 176.300 0.134 0.000 1.065 78 M CA 1.630 56.982 55.300 0.087 0.000 1.122 78 M CB -0.311 32.418 32.600 0.216 0.000 1.365 78 M HN 0.156 nan 8.290 nan 0.000 0.411 79 S N -0.767 115.013 115.700 0.133 0.000 2.447 79 S HA -0.090 4.381 4.470 0.001 0.000 0.233 79 S C 2.052 176.702 174.600 0.085 0.000 1.006 79 S CA 0.787 59.081 58.200 0.158 0.000 0.957 79 S CB -0.435 62.840 63.200 0.126 0.000 0.773 79 S HN 0.514 nan 8.310 nan 0.000 0.507 80 R N -0.097 120.408 120.500 0.009 0.000 2.127 80 R HA 0.236 4.577 4.340 0.001 0.000 0.217 80 R C 2.266 178.492 176.300 -0.124 0.000 1.074 80 R CA 0.870 56.946 56.100 -0.040 0.000 0.991 80 R CB -0.466 29.806 30.300 -0.045 0.000 0.895 80 R HN 0.413 nan 8.270 nan 0.000 0.450 81 L N -0.096 120.994 121.223 -0.222 0.000 2.093 81 L HA -0.059 4.281 4.340 0.001 0.000 0.208 81 L C 1.121 177.684 176.870 -0.511 0.000 1.085 81 L CA 1.830 56.395 54.840 -0.458 0.000 0.755 81 L CB -0.109 41.508 42.059 -0.737 0.000 0.904 81 L HN -0.012 nan 8.230 nan 0.000 0.435 82 F N -0.477 119.453 119.950 -0.033 0.000 2.695 82 F HA 0.235 4.763 4.527 0.001 0.000 0.303 82 F C 0.852 176.648 175.800 -0.007 0.000 1.091 82 F CA -0.249 57.747 58.000 -0.007 0.000 1.300 82 F CB -0.561 38.490 39.000 0.086 0.000 1.071 82 F HN 0.085 nan 8.300 nan 0.000 0.578 83 D N 0.805 121.263 120.400 0.097 0.000 2.723 83 D HA -0.212 4.429 4.640 0.001 0.000 0.236 83 D C 0.993 177.361 176.300 0.113 0.000 1.138 83 D CA 0.358 54.387 54.000 0.048 0.000 0.676 83 D CB -1.122 39.647 40.800 -0.051 0.000 1.069 83 D HN 0.322 nan 8.370 nan 0.000 0.430 84 L N -0.297 121.046 121.223 0.199 0.000 2.353 84 L HA -0.190 4.150 4.340 0.001 0.000 0.220 84 L C 2.541 179.517 176.870 0.178 0.000 1.133 84 L CA 1.393 56.387 54.840 0.256 0.000 0.798 84 L CB -0.444 41.788 42.059 0.289 0.000 0.922 84 L HN 0.294 nan 8.230 nan 0.000 0.445 85 Q N -0.321 119.546 119.800 0.111 0.000 2.378 85 Q HA -0.063 4.278 4.340 0.001 0.000 0.205 85 Q C 1.155 177.175 176.000 0.032 0.000 0.954 85 Q CA 0.409 56.257 55.803 0.075 0.000 0.901 85 Q CB -1.053 27.723 28.738 0.064 0.000 0.981 85 Q HN 0.362 nan 8.270 nan 0.000 0.483 86 C N 2.632 121.936 119.300 0.007 0.000 2.596 86 C HA 0.198 4.659 4.460 0.001 0.000 0.414 86 C C 0.044 174.956 174.990 -0.131 0.000 1.396 86 C CA -0.318 58.642 59.018 -0.097 0.000 1.698 86 C CB -0.939 26.715 27.740 -0.144 0.000 2.572 86 C HN 0.592 nan 8.230 nan 0.000 0.604 87 N N 7.306 125.874 118.700 -0.219 0.000 2.609 87 N HA 0.306 5.047 4.740 0.001 0.000 0.234 87 N C -1.229 174.094 175.510 -0.310 0.000 1.001 87 N CA -2.005 50.925 53.050 -0.199 0.000 0.926 87 N CB 1.514 39.899 38.487 -0.171 0.000 1.130 87 N HN 0.522 nan 8.380 nan 0.000 0.510 88 P HA -0.165 nan 4.420 nan 0.000 0.218 88 P C 0.875 178.007 177.300 -0.280 0.000 1.148 88 P CA 1.212 64.122 63.100 -0.317 0.000 0.822 88 P CB 0.675 32.233 31.700 -0.236 0.000 0.784 89 Q N -0.360 119.316 119.800 -0.206 0.000 2.084 89 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 89 Q C 2.414 178.297 176.000 -0.196 0.000 0.978 89 Q CA 1.364 57.068 55.803 -0.165 0.000 0.844 89 Q CB -0.587 28.082 28.738 -0.114 0.000 0.898 89 Q HN 0.281 nan 8.270 nan 0.000 0.426 90 I N -0.526 119.896 120.570 -0.247 0.000 2.142 90 I HA -0.268 3.903 4.170 0.001 0.000 0.240 90 I C 2.093 177.962 176.117 -0.412 0.000 1.078 90 I CA 0.922 62.061 61.300 -0.268 0.000 1.343 90 I CB -0.382 37.446 38.000 -0.286 0.000 1.046 90 I HN 0.057 nan 8.210 nan 0.000 0.405 91 V N 1.227 120.733 119.914 -0.680 0.000 2.261 91 V HA -0.255 3.865 4.120 0.001 0.000 0.246 91 V C 2.183 178.021 176.094 -0.426 0.000 1.047 91 V CA 1.989 63.787 62.300 -0.836 0.000 1.015 91 V CB -0.929 30.209 31.823 -1.142 0.000 0.642 91 V HN 0.432 nan 8.190 nan 0.000 0.446 92 N N 1.132 119.622 118.700 -0.349 0.000 2.149 92 N HA -0.128 4.613 4.740 0.001 0.000 0.188 92 N C 1.875 177.294 175.510 -0.151 0.000 1.019 92 N CA 1.705 54.615 53.050 -0.234 0.000 0.857 92 N CB -0.692 37.671 38.487 -0.207 0.000 0.997 92 N HN 0.552 nan 8.380 nan 0.000 0.426 93 G N -0.057 108.662 108.800 -0.135 0.000 2.509 93 G HA2 -0.020 3.941 3.960 0.001 0.000 0.218 93 G HA3 -0.020 3.941 3.960 0.001 0.000 0.218 93 G C 1.461 176.350 174.900 -0.018 0.000 1.124 93 G CA 0.926 45.985 45.100 -0.069 0.000 0.776 93 G HN 0.457 nan 8.290 nan 0.000 0.547 94 A N -0.022 122.794 122.820 -0.008 0.000 2.014 94 A HA 0.414 4.735 4.320 0.001 0.000 0.210 94 A C 2.121 179.792 177.584 0.146 0.000 1.188 94 A CA 0.141 52.242 52.037 0.107 0.000 0.731 94 A CB -0.007 19.139 19.000 0.242 0.000 0.858 94 A HN 0.271 nan 8.150 nan 0.000 0.464 95 L N -0.684 120.583 121.223 0.073 0.000 2.492 95 L HA 0.178 4.518 4.340 0.001 0.000 0.223 95 L C 1.943 178.846 176.870 0.055 0.000 1.132 95 L CA 0.375 55.266 54.840 0.086 0.000 0.850 95 L CB -0.847 41.149 42.059 -0.104 0.000 0.966 95 L HN 0.585 nan 8.230 nan 0.000 0.454 96 G N 1.418 110.225 108.800 0.012 0.000 2.660 96 G HA2 -0.455 3.506 3.960 0.001 0.000 0.321 96 G HA3 -0.455 3.506 3.960 0.001 0.000 0.321 96 G C 1.208 176.093 174.900 -0.024 0.000 1.246 96 G CA 0.772 45.876 45.100 0.006 0.000 1.000 96 G HN 0.339 nan 8.290 nan 0.000 0.550 97 R N 0.686 121.201 120.500 0.024 0.000 2.152 97 R HA -0.024 4.317 4.340 0.001 0.000 0.232 97 R C 2.685 178.985 176.300 0.000 0.000 1.117 97 R CA 2.399 58.512 56.100 0.021 0.000 0.981 97 R CB -0.743 29.595 30.300 0.064 0.000 0.870 97 R HN 0.844 nan 8.270 nan 0.000 0.451 98 L N 0.568 121.797 121.223 0.010 0.000 2.187 98 L HA 0.005 4.346 4.340 0.001 0.000 0.213 98 L C 1.810 178.445 176.870 -0.392 0.000 1.100 98 L CA 2.262 57.056 54.840 -0.077 0.000 0.765 98 L CB -0.597 41.400 42.059 -0.104 0.000 0.904 98 L HN 0.284 nan 8.230 nan 0.000 0.437 99 G N -2.346 106.148 108.800 -0.510 0.000 3.044 99 G HA2 0.177 4.138 3.960 0.001 0.000 0.223 99 G HA3 0.177 4.138 3.960 0.001 0.000 0.223 99 G C 1.505 176.192 174.900 -0.356 0.000 1.123 99 G CA 0.355 44.938 45.100 -0.862 0.000 0.765 99 G HN 0.521 nan 8.290 nan 0.000 0.546 100 A N 1.470 124.173 122.820 -0.194 0.000 1.958 100 A HA 0.066 4.387 4.320 0.001 0.000 0.221 100 A C 2.731 180.280 177.584 -0.059 0.000 1.178 100 A CA 2.429 54.408 52.037 -0.097 0.000 0.642 100 A CB -0.646 18.325 19.000 -0.050 0.000 0.816 100 A HN 0.773 nan 8.150 nan 0.000 0.453 101 A N -0.028 122.767 122.820 -0.041 0.000 1.902 101 A HA -0.078 4.242 4.320 0.001 0.000 0.217 101 A C 1.560 179.144 177.584 0.000 0.000 1.181 101 A CA 1.375 53.415 52.037 0.005 0.000 0.623 101 A CB -0.192 18.834 19.000 0.043 0.000 0.818 101 A HN 0.671 nan 8.150 nan 0.000 0.443 102 R N -1.204 119.288 120.500 -0.013 0.000 2.639 102 R HA 0.255 4.595 4.340 0.001 0.000 0.273 102 R C -2.788 173.475 176.300 -0.061 0.000 1.732 102 R CA -1.258 54.812 56.100 -0.051 0.000 1.586 102 R CB 0.454 30.681 30.300 -0.122 0.000 1.263 102 R HN 0.179 nan 8.270 nan 0.000 0.615 103 P HA -0.100 nan 4.420 nan 0.000 0.225 103 P C 0.926 178.121 177.300 -0.175 0.000 1.148 103 P CA 1.291 64.323 63.100 -0.114 0.000 0.779 103 P CB 0.189 31.831 31.700 -0.097 0.000 0.780 104 G N 0.103 108.785 108.800 -0.196 0.000 3.233 104 G HA2 0.082 4.043 3.960 0.001 0.000 0.227 104 G HA3 0.082 4.043 3.960 0.001 0.000 0.227 104 G C 0.471 175.078 174.900 -0.488 0.000 1.175 104 G CA -0.233 44.695 45.100 -0.288 0.000 0.781 104 G HN 0.182 nan 8.290 nan 0.000 0.542 105 L N 1.421 122.336 121.223 -0.514 0.000 2.490 105 L HA 0.367 4.708 4.340 0.001 0.000 0.274 105 L C -0.372 176.104 176.870 -0.656 0.000 1.201 105 L CA 0.524 54.881 54.840 -0.804 0.000 0.869 105 L CB 0.552 42.014 42.059 -0.994 0.000 1.123 105 L HN 0.087 nan 8.230 nan 0.000 0.484 106 R N 3.818 123.923 120.500 -0.659 0.000 2.888 106 R HA 0.470 4.810 4.340 0.001 0.000 0.266 106 R C -1.126 174.991 176.300 -0.305 0.000 1.020 106 R CA -1.124 54.723 56.100 -0.422 0.000 0.963 106 R CB 1.501 31.413 30.300 -0.647 0.000 1.197 106 R HN 0.499 nan 8.270 nan 0.000 0.481 107 L N 3.199 124.260 121.223 -0.270 0.000 2.260 107 L HA 0.436 4.776 4.340 0.001 0.000 0.289 107 L C -2.325 174.362 176.870 -0.305 0.000 1.057 107 L CA -1.664 52.947 54.840 -0.382 0.000 0.811 107 L CB 0.905 42.642 42.059 -0.537 0.000 1.184 107 L HN 0.303 nan 8.230 nan 0.000 0.429 108 P HA 0.265 nan 4.420 nan 0.000 0.275 108 P C 0.007 177.126 177.300 -0.302 0.000 1.276 108 P CA -0.044 62.833 63.100 -0.371 0.000 0.782 108 P CB 0.985 32.279 31.700 -0.677 0.000 0.851 109 G N 2.453 111.087 108.800 -0.276 0.000 2.975 109 G HA2 0.488 4.448 3.960 0.001 0.000 0.159 109 G HA3 0.488 4.448 3.960 0.001 0.000 0.159 109 G C -0.312 174.439 174.900 -0.248 0.000 1.525 109 G CA -0.091 44.854 45.100 -0.258 0.000 1.075 109 G HN 0.644 nan 8.290 nan 0.000 0.574 110 C N -3.804 115.360 119.300 -0.226 0.000 3.332 110 C HA 0.707 5.167 4.460 0.001 0.000 0.329 110 C C 0.882 175.778 174.990 -0.156 0.000 1.434 110 C CA -0.120 58.781 59.018 -0.194 0.000 1.314 110 C CB 1.160 28.784 27.740 -0.194 0.000 1.664 110 C HN 0.733 nan 8.230 nan 0.000 0.457 111 V N 0.441 120.287 119.914 -0.113 0.000 3.621 111 V HA 0.304 4.424 4.120 0.001 0.000 0.263 111 V C -0.168 175.913 176.094 -0.022 0.000 1.272 111 V CA 1.827 64.091 62.300 -0.059 0.000 1.080 111 V CB -0.255 31.558 31.823 -0.016 0.000 0.816 111 V HN 1.008 nan 8.190 nan 0.000 0.451 112 D N -1.424 118.952 120.400 -0.040 0.000 2.738 112 D HA 0.495 5.135 4.640 0.001 0.000 0.218 112 D C 0.706 177.019 176.300 0.022 0.000 1.345 112 D CA 0.372 54.385 54.000 0.021 0.000 0.943 112 D CB 1.677 42.510 40.800 0.056 0.000 1.514 112 D HN 0.069 nan 8.370 nan 0.000 0.585 113 A N 3.320 126.198 122.820 0.095 0.000 1.917 113 A HA -0.153 4.167 4.320 0.001 0.000 0.219 113 A C 1.894 179.658 177.584 0.299 0.000 1.182 113 A CA 1.484 53.618 52.037 0.160 0.000 0.633 113 A CB -0.813 18.357 19.000 0.283 0.000 0.819 113 A HN 0.661 nan 8.150 nan 0.000 0.448 114 F N 0.836 120.878 119.950 0.154 0.000 2.134 114 F HA -0.154 4.373 4.527 0.000 0.000 0.299 114 F C 2.110 177.957 175.800 0.078 0.000 1.097 114 F CA 2.086 60.168 58.000 0.136 0.000 1.264 114 F CB -0.471 38.606 39.000 0.128 0.000 1.001 114 F HN 0.467 nan 8.300 nan 0.000 0.479 115 E N -0.325 119.693 120.200 -0.304 0.000 2.051 115 E HA -0.322 4.029 4.350 0.001 0.000 0.192 115 E C 2.226 178.528 176.600 -0.497 0.000 0.991 115 E CA 1.385 57.334 56.400 -0.751 0.000 0.799 115 E CB -0.296 28.857 29.700 -0.911 0.000 0.748 115 E HN 0.432 nan 8.360 nan 0.000 0.449 116 Q N 0.132 119.790 119.800 -0.236 0.000 2.170 116 Q HA -0.081 4.260 4.340 0.001 0.000 0.203 116 Q C 1.901 177.931 176.000 0.051 0.000 0.976 116 Q CA 1.882 57.618 55.803 -0.111 0.000 0.858 116 Q CB -0.769 27.876 28.738 -0.154 0.000 0.907 116 Q HN 0.374 nan 8.270 nan 0.000 0.433 117 G N -0.676 108.193 108.800 0.115 0.000 2.421 117 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 117 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 117 G C 1.427 176.268 174.900 -0.098 0.000 1.171 117 G CA 1.041 46.104 45.100 -0.061 0.000 0.775 117 G HN 0.314 nan 8.290 nan 0.000 0.543 118 V N 0.680 120.478 119.914 -0.193 0.000 2.407 118 V HA -0.153 3.968 4.120 0.001 0.000 0.248 118 V C 2.928 179.053 176.094 0.052 0.000 1.055 118 V CA 1.823 64.074 62.300 -0.083 0.000 1.049 118 V CB -0.455 31.324 31.823 -0.073 0.000 0.662 118 V HN 0.309 nan 8.190 nan 0.000 0.455 119 R N 0.161 120.687 120.500 0.043 0.000 2.073 119 R HA -0.132 4.209 4.340 0.001 0.000 0.234 119 R C 2.481 178.895 176.300 0.189 0.000 1.134 119 R CA 1.531 57.699 56.100 0.114 0.000 0.952 119 R CB -0.672 29.668 30.300 0.066 0.000 0.850 119 R HN 0.536 nan 8.270 nan 0.000 0.433 120 A N 1.518 124.467 122.820 0.216 0.000 1.883 120 A HA -0.163 4.158 4.320 0.001 0.000 0.217 120 A C 2.202 179.974 177.584 0.313 0.000 1.186 120 A CA 1.308 53.552 52.037 0.344 0.000 0.624 120 A CB -0.572 18.595 19.000 0.279 0.000 0.822 120 A HN 0.186 nan 8.150 nan 0.000 0.444 121 I N -0.358 120.322 120.570 0.184 0.000 2.208 121 I HA -0.265 3.906 4.170 0.001 0.000 0.245 121 I C 2.121 178.320 176.117 0.136 0.000 1.097 121 I CA 1.241 62.634 61.300 0.154 0.000 1.363 121 I CB -0.281 37.774 38.000 0.091 0.000 1.051 121 I HN 0.280 nan 8.210 nan 0.000 0.413 122 L N 0.176 121.472 121.223 0.122 0.000 2.478 122 L HA -0.015 4.325 4.340 0.001 0.000 0.223 122 L C 2.284 179.198 176.870 0.074 0.000 1.140 122 L CA 0.674 55.565 54.840 0.085 0.000 0.842 122 L CB -0.643 41.469 42.059 0.088 0.000 0.953 122 L HN 0.283 nan 8.230 nan 0.000 0.452 123 G N -1.046 107.837 108.800 0.138 0.000 2.920 123 G HA2 -0.045 3.915 3.960 0.001 0.000 0.208 123 G HA3 -0.045 3.915 3.960 0.001 0.000 0.208 123 G C 0.611 175.481 174.900 -0.049 0.000 1.159 123 G CA -0.336 44.828 45.100 0.106 0.000 0.784 123 G HN 0.311 nan 8.290 nan 0.000 0.535 124 Q N -0.196 119.588 119.800 -0.026 0.000 2.274 124 Q HA 0.354 4.694 4.340 0.001 0.000 0.280 124 Q C 0.783 176.634 176.000 -0.248 0.000 1.047 124 Q CA -0.212 55.474 55.803 -0.196 0.000 0.907 124 Q CB 1.153 29.864 28.738 -0.044 0.000 1.171 124 Q HN 0.164 nan 8.270 nan 0.000 0.381 125 L N 2.078 123.069 121.223 -0.387 0.000 3.370 125 L HA -0.343 3.997 4.340 0.001 0.000 0.308 125 L C 0.403 177.087 176.870 -0.309 0.000 4.222 125 L CA 2.168 56.813 54.840 -0.325 0.000 1.163 125 L CB -1.728 40.204 42.059 -0.212 0.000 3.373 125 L HN 0.591 nan 8.230 nan 0.000 0.809 126 V N -0.011 119.767 119.914 -0.227 0.000 3.566 126 V HA 0.447 4.567 4.120 0.001 0.000 0.301 126 V C 1.140 177.108 176.094 -0.210 0.000 1.105 126 V CA -0.061 62.124 62.300 -0.193 0.000 1.142 126 V CB 0.637 32.385 31.823 -0.125 0.000 1.107 126 V HN 1.059 nan 8.190 nan 0.000 0.481 127 S N 0.945 116.540 115.700 -0.175 0.000 2.600 127 S HA 0.245 4.715 4.470 0.001 0.000 0.265 127 S C 0.895 175.412 174.600 -0.139 0.000 1.325 127 S CA 0.022 58.124 58.200 -0.163 0.000 1.002 127 S CB 1.189 64.310 63.200 -0.132 0.000 0.921 127 S HN 0.941 nan 8.310 nan 0.000 0.554 128 V N 2.017 121.842 119.914 -0.148 0.000 2.332 128 V HA -0.182 3.938 4.120 0.001 0.000 0.248 128 V C 2.971 179.003 176.094 -0.104 0.000 1.055 128 V CA 2.397 64.612 62.300 -0.140 0.000 1.038 128 V CB -1.808 29.900 31.823 -0.192 0.000 0.651 128 V HN 1.017 nan 8.190 nan 0.000 0.450 129 A N -0.830 121.931 122.820 -0.099 0.000 1.902 129 A HA -0.254 4.066 4.320 0.001 0.000 0.217 129 A C 2.140 179.689 177.584 -0.058 0.000 1.181 129 A CA 2.325 54.318 52.037 -0.074 0.000 0.623 129 A CB -0.519 18.438 19.000 -0.071 0.000 0.818 129 A HN 0.458 nan 8.150 nan 0.000 0.443 130 M N 0.074 119.635 119.600 -0.066 0.000 2.175 130 M HA 0.049 4.530 4.480 0.001 0.000 0.264 130 M C 2.147 178.425 176.300 -0.037 0.000 1.063 130 M CA 1.428 56.696 55.300 -0.054 0.000 1.119 130 M CB -0.687 31.872 32.600 -0.068 0.000 1.377 130 M HN 0.382 nan 8.290 nan 0.000 0.415 131 A N -0.350 122.447 122.820 -0.039 0.000 1.902 131 A HA 0.022 4.343 4.320 0.001 0.000 0.217 131 A C 2.368 179.961 177.584 0.015 0.000 1.181 131 A CA 2.025 54.058 52.037 -0.007 0.000 0.623 131 A CB -1.437 17.563 19.000 -0.000 0.000 0.818 131 A HN 0.592 nan 8.150 nan 0.000 0.443 132 A N -0.618 122.202 122.820 0.001 0.000 1.940 132 A HA -0.191 4.130 4.320 0.001 0.000 0.219 132 A C 2.171 179.766 177.584 0.018 0.000 1.176 132 A CA 2.065 54.112 52.037 0.015 0.000 0.631 132 A CB -0.389 18.606 19.000 -0.009 0.000 0.814 132 A HN 0.332 nan 8.150 nan 0.000 0.446 133 K N -0.654 119.746 120.400 0.000 0.000 2.001 133 K HA -0.084 4.237 4.320 0.001 0.000 0.208 133 K C 1.933 178.537 176.600 0.008 0.000 1.048 133 K CA 1.383 57.669 56.287 -0.002 0.000 0.932 133 K CB -0.770 31.721 32.500 -0.015 0.000 0.715 133 K HN 0.394 nan 8.250 nan 0.000 0.437 134 L N 1.383 122.612 121.223 0.010 0.000 1.989 134 L HA -0.168 4.172 4.340 0.001 0.000 0.211 134 L C 2.088 178.980 176.870 0.037 0.000 1.071 134 L CA 2.061 56.913 54.840 0.019 0.000 0.749 134 L CB -1.164 40.906 42.059 0.017 0.000 0.890 134 L HN 0.182 nan 8.230 nan 0.000 0.431 135 T N -0.165 114.425 114.554 0.059 0.000 2.759 135 T HA -0.193 4.158 4.350 0.001 0.000 0.269 135 T C 1.883 176.619 174.700 0.060 0.000 1.042 135 T CA 1.312 63.468 62.100 0.093 0.000 1.140 135 T CB -0.560 68.407 68.868 0.165 0.000 0.864 135 T HN 0.524 nan 8.240 nan 0.000 0.455 136 A N 1.263 124.113 122.820 0.049 0.000 1.972 136 A HA -0.099 4.221 4.320 0.001 0.000 0.219 136 A C 2.355 179.939 177.584 -0.000 0.000 1.169 136 A CA 1.598 53.652 52.037 0.028 0.000 0.635 136 A CB -0.450 18.561 19.000 0.020 0.000 0.810 136 A HN 0.329 nan 8.150 nan 0.000 0.446 137 R N -0.942 119.559 120.500 0.001 0.000 2.073 137 R HA -0.009 4.331 4.340 0.001 0.000 0.229 137 R C 2.002 178.295 176.300 -0.011 0.000 1.120 137 R CA 1.346 57.440 56.100 -0.011 0.000 0.967 137 R CB -0.427 29.872 30.300 -0.003 0.000 0.862 137 R HN 0.331 nan 8.270 nan 0.000 0.436 138 V N 0.578 120.503 119.914 0.018 0.000 2.343 138 V HA -0.232 3.889 4.120 0.001 0.000 0.247 138 V C 2.254 178.349 176.094 0.003 0.000 1.051 138 V CA 1.959 64.303 62.300 0.073 0.000 1.036 138 V CB -0.683 31.167 31.823 0.045 0.000 0.654 138 V HN 0.456 nan 8.190 nan 0.000 0.451 139 A N -0.507 122.249 122.820 -0.106 0.000 1.877 139 A HA -0.293 4.027 4.320 0.001 0.000 0.216 139 A C 2.186 179.724 177.584 -0.076 0.000 1.186 139 A CA 2.124 54.064 52.037 -0.163 0.000 0.620 139 A CB -0.584 18.338 19.000 -0.130 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.443 140 Q N -0.674 119.089 119.800 -0.061 0.000 2.061 140 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 140 Q C 1.884 177.816 176.000 -0.114 0.000 0.984 140 Q CA 2.032 57.797 55.803 -0.065 0.000 0.846 140 Q CB -0.464 28.239 28.738 -0.058 0.000 0.902 140 Q HN 0.544 nan 8.270 nan 0.000 0.421 141 L N -1.117 119.992 121.223 -0.191 0.000 2.109 141 L HA -0.057 4.284 4.340 0.001 0.000 0.207 141 L C 1.054 177.610 176.870 -0.524 0.000 1.086 141 L CA 1.758 56.356 54.840 -0.404 0.000 0.760 141 L CB -0.270 41.423 42.059 -0.610 0.000 0.910 141 L HN 0.323 nan 8.230 nan 0.000 0.437 142 Y N -0.899 119.370 120.300 -0.052 0.000 2.481 142 Y HA 0.482 5.032 4.550 0.001 0.000 0.247 142 Y C 1.404 177.277 175.900 -0.044 0.000 1.151 142 Y CA -0.286 57.789 58.100 -0.042 0.000 1.238 142 Y CB -0.387 38.046 38.460 -0.045 0.000 1.179 142 Y HN 0.099 nan 8.280 nan 0.000 0.524 143 G N 0.353 109.177 108.800 0.039 0.000 2.528 143 G HA2 0.386 4.347 3.960 0.001 0.000 0.289 143 G HA3 0.386 4.347 3.960 0.001 0.000 0.289 143 G C -0.677 174.252 174.900 0.049 0.000 1.192 143 G CA -0.502 44.617 45.100 0.032 0.000 0.921 143 G HN 0.154 nan 8.290 nan 0.000 0.512 144 E N -0.388 119.856 120.200 0.072 0.000 2.151 144 E HA 0.259 4.609 4.350 0.001 0.000 0.275 144 E C -0.014 176.637 176.600 0.085 0.000 0.936 144 E CA -0.553 55.890 56.400 0.072 0.000 0.777 144 E CB 1.926 31.674 29.700 0.080 0.000 1.108 144 E HN 0.431 nan 8.360 nan 0.000 0.401 145 R N 3.799 124.342 120.500 0.072 0.000 2.441 145 R HA 0.241 4.582 4.340 0.001 0.000 0.284 145 R C -0.553 175.807 176.300 0.101 0.000 1.070 145 R CA -0.428 55.725 56.100 0.089 0.000 1.047 145 R CB 0.506 30.844 30.300 0.063 0.000 1.016 145 R HN 0.483 nan 8.270 nan 0.000 0.477 146 L N 4.391 125.701 121.223 0.146 0.000 2.367 146 L HA 0.033 4.373 4.340 0.001 0.000 0.275 146 L C 0.868 177.787 176.870 0.082 0.000 1.129 146 L CA -0.286 54.640 54.840 0.144 0.000 0.839 146 L CB 1.132 43.340 42.059 0.247 0.000 1.133 146 L HN 0.787 nan 8.230 nan 0.000 0.453 147 D N 1.093 121.510 120.400 0.028 0.000 2.144 147 D HA -0.155 4.486 4.640 0.001 0.000 0.200 147 D C 1.211 177.446 176.300 -0.109 0.000 0.978 147 D CA 1.392 55.378 54.000 -0.024 0.000 0.833 147 D CB 0.228 41.014 40.800 -0.024 0.000 0.961 147 D HN 0.587 nan 8.370 nan 0.000 0.470 148 D N -0.329 119.934 120.400 -0.228 0.000 2.249 148 D HA -0.072 4.569 4.640 0.001 0.000 0.205 148 D C 0.237 176.029 176.300 -0.846 0.000 0.962 148 D CA 0.503 54.151 54.000 -0.587 0.000 0.860 148 D CB 0.100 40.388 40.800 -0.853 0.000 0.955 148 D HN 0.218 nan 8.370 nan 0.000 0.505 149 F N 0.176 120.180 119.950 0.089 0.000 2.550 149 F HA 0.318 4.845 4.527 0.001 0.000 0.348 149 F C -1.885 174.014 175.800 0.165 0.000 1.219 149 F CA -2.560 55.529 58.000 0.149 0.000 1.203 149 F CB 1.688 40.806 39.000 0.197 0.000 1.436 149 F HN -0.266 nan 8.300 nan 0.000 0.541 150 P HA -0.266 nan 4.420 nan 0.000 0.216 150 P C 1.737 179.110 177.300 0.123 0.000 1.157 150 P CA 1.842 65.014 63.100 0.121 0.000 0.880 150 P CB 0.202 31.943 31.700 0.069 0.000 0.791 151 E N -1.070 119.205 120.200 0.125 0.000 2.267 151 E HA -0.197 4.154 4.350 0.001 0.000 0.197 151 E C 0.146 176.677 176.600 -0.115 0.000 0.998 151 E CA 1.177 57.568 56.400 -0.014 0.000 0.830 151 E CB -0.867 28.791 29.700 -0.070 0.000 0.751 151 E HN 0.303 nan 8.360 nan 0.000 0.491 152 Y N 0.033 120.402 120.300 0.114 0.000 2.432 152 Y HA 0.575 5.125 4.550 0.001 0.000 0.322 152 Y C 0.448 176.405 175.900 0.095 0.000 1.246 152 Y CA -0.846 57.313 58.100 0.099 0.000 1.268 152 Y CB 1.491 40.021 38.460 0.116 0.000 1.276 152 Y HN -0.073 nan 8.280 nan 0.000 0.499 153 I N 1.076 121.809 120.570 0.272 0.000 2.692 153 I HA 0.348 4.518 4.170 0.001 0.000 0.293 153 I C -1.248 174.989 176.117 0.201 0.000 1.200 153 I CA -0.582 60.827 61.300 0.183 0.000 1.036 153 I CB 1.089 39.151 38.000 0.104 0.000 1.258 153 I HN 0.617 nan 8.210 nan 0.000 0.421 154 C N 5.610 125.017 119.300 0.177 0.000 2.604 154 C HA 0.259 4.720 4.460 0.001 0.000 0.396 154 C C 0.335 175.452 174.990 0.213 0.000 1.282 154 C CA -0.299 58.840 59.018 0.202 0.000 2.292 154 C CB 0.226 28.073 27.740 0.179 0.000 2.633 154 C HN 0.584 nan 8.230 nan 0.000 0.620 155 F N 3.375 123.404 119.950 0.131 0.000 2.518 155 F HA 0.269 4.796 4.527 0.001 0.000 0.359 155 F C -1.745 174.152 175.800 0.161 0.000 1.118 155 F CA -1.434 56.645 58.000 0.131 0.000 1.287 155 F CB 0.266 39.336 39.000 0.118 0.000 1.132 155 F HN 0.439 nan 8.300 nan 0.000 0.587 156 P HA 0.006 nan 4.420 nan 0.000 0.261 156 P C -0.645 176.833 177.300 0.296 0.000 1.183 156 P CA 0.110 63.203 63.100 -0.013 0.000 0.761 156 P CB 0.200 31.812 31.700 -0.147 0.000 0.785 157 T N 1.888 116.591 114.554 0.249 0.000 2.813 157 T HA 0.171 4.521 4.350 0.001 0.000 0.297 157 T C -1.784 173.016 174.700 0.166 0.000 1.036 157 T CA -1.455 60.791 62.100 0.243 0.000 1.044 157 T CB 0.140 69.078 68.868 0.117 0.000 0.993 157 T HN 0.147 nan 8.240 nan 0.000 0.535 158 P HA -0.135 nan 4.420 nan 0.000 0.216 158 P C 1.977 179.158 177.300 -0.198 0.000 1.153 158 P CA 1.009 63.802 63.100 -0.511 0.000 0.848 158 P CB -0.021 31.215 31.700 -0.774 0.000 0.787 159 Q N -0.332 119.399 119.800 -0.116 0.000 2.167 159 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 159 Q C 2.109 178.090 176.000 -0.033 0.000 0.970 159 Q CA 1.335 57.097 55.803 -0.068 0.000 0.855 159 Q CB -0.863 27.849 28.738 -0.044 0.000 0.911 159 Q HN 0.139 nan 8.270 nan 0.000 0.438 160 R N 1.226 121.726 120.500 0.001 0.000 2.090 160 R HA 0.089 4.429 4.340 0.001 0.000 0.228 160 R C 2.235 178.500 176.300 -0.058 0.000 1.110 160 R CA 0.962 57.078 56.100 0.027 0.000 0.973 160 R CB -0.466 29.890 30.300 0.092 0.000 0.869 160 R HN 0.327 nan 8.270 nan 0.000 0.440 161 L N -0.364 120.813 121.223 -0.075 0.000 2.240 161 L HA 0.105 4.445 4.340 0.001 0.000 0.211 161 L C 2.202 178.994 176.870 -0.130 0.000 1.106 161 L CA 0.853 55.580 54.840 -0.189 0.000 0.793 161 L CB -0.403 41.657 42.059 0.002 0.000 0.927 161 L HN 0.298 nan 8.230 nan 0.000 0.446 162 A N 0.088 122.863 122.820 -0.075 0.000 1.930 162 A HA -0.050 4.271 4.320 0.001 0.000 0.217 162 A C 2.069 179.615 177.584 -0.063 0.000 1.175 162 A CA 1.492 53.488 52.037 -0.068 0.000 0.627 162 A CB -0.377 18.574 19.000 -0.081 0.000 0.815 162 A HN 0.346 nan 8.150 nan 0.000 0.443 163 A N -0.887 121.899 122.820 -0.057 0.000 2.462 163 A HA 0.657 4.977 4.320 0.001 0.000 0.261 163 A C 0.878 178.448 177.584 -0.024 0.000 1.323 163 A CA 0.452 52.471 52.037 -0.030 0.000 0.913 163 A CB -0.875 18.120 19.000 -0.008 0.000 1.028 163 A HN 0.803 nan 8.150 nan 0.000 0.511 164 A N 0.135 122.899 122.820 -0.093 0.000 2.304 164 A HA 0.505 4.826 4.320 0.001 0.000 0.301 164 A C -0.344 177.228 177.584 -0.020 0.000 1.132 164 A CA -0.397 51.577 52.037 -0.106 0.000 0.819 164 A CB 0.236 18.920 19.000 -0.526 0.000 1.094 164 A HN 0.355 nan 8.150 nan 0.000 0.492 165 D N 2.348 122.787 120.400 0.065 0.000 2.317 165 D HA 0.341 4.982 4.640 0.001 0.000 0.252 165 D C -1.729 174.604 176.300 0.055 0.000 1.174 165 D CA -1.546 52.488 54.000 0.057 0.000 0.866 165 D CB 1.062 41.904 40.800 0.071 0.000 1.127 165 D HN 0.123 nan 8.370 nan 0.000 0.467 166 P HA -0.208 nan 4.420 nan 0.000 0.217 166 P C 1.075 178.400 177.300 0.041 0.000 1.151 166 P CA 1.092 64.210 63.100 0.029 0.000 0.849 166 P CB 0.234 31.946 31.700 0.021 0.000 0.787 167 Q N -0.718 119.106 119.800 0.040 0.000 2.124 167 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 167 Q C 2.111 178.142 176.000 0.051 0.000 0.977 167 Q CA 1.850 57.676 55.803 0.038 0.000 0.850 167 Q CB -1.248 27.508 28.738 0.030 0.000 0.901 167 Q HN 0.146 nan 8.270 nan 0.000 0.429 168 A N -0.181 122.685 122.820 0.078 0.000 1.855 168 A HA -0.134 4.186 4.320 0.001 0.000 0.215 168 A C 2.078 179.733 177.584 0.119 0.000 1.191 168 A CA 1.261 53.358 52.037 0.100 0.000 0.613 168 A CB -0.820 18.277 19.000 0.162 0.000 0.829 168 A HN 0.406 nan 8.150 nan 0.000 0.442 169 L N -0.336 120.978 121.223 0.152 0.000 2.042 169 L HA -0.248 4.092 4.340 0.001 0.000 0.210 169 L C 2.666 179.583 176.870 0.078 0.000 1.076 169 L CA 2.035 56.959 54.840 0.139 0.000 0.749 169 L CB -0.418 41.694 42.059 0.089 0.000 0.893 169 L HN 0.537 nan 8.230 nan 0.000 0.432 170 K N 0.669 121.102 120.400 0.055 0.000 2.032 170 K HA -0.221 4.099 4.320 0.001 0.000 0.209 170 K C 2.003 178.620 176.600 0.028 0.000 1.048 170 K CA 1.552 57.859 56.287 0.034 0.000 0.927 170 K CB -0.190 32.326 32.500 0.026 0.000 0.712 170 K HN 0.266 nan 8.250 nan 0.000 0.441 171 A N 1.051 123.889 122.820 0.030 0.000 2.186 171 A HA -0.084 4.237 4.320 0.001 0.000 0.219 171 A C 1.879 179.471 177.584 0.014 0.000 1.159 171 A CA 1.042 53.090 52.037 0.018 0.000 0.680 171 A CB -0.461 18.549 19.000 0.016 0.000 0.787 171 A HN 0.382 nan 8.150 nan 0.000 0.467 172 L N -1.898 119.340 121.223 0.025 0.000 2.509 172 L HA 0.213 4.554 4.340 0.001 0.000 0.222 172 L C 1.402 178.278 176.870 0.011 0.000 1.123 172 L CA 0.659 55.511 54.840 0.019 0.000 0.856 172 L CB 0.053 42.136 42.059 0.039 0.000 0.985 172 L HN 0.566 nan 8.230 nan 0.000 0.456 173 G N 0.983 109.789 108.800 0.010 0.000 2.247 173 G HA2 -0.108 3.853 3.960 0.001 0.000 0.111 173 G HA3 -0.108 3.853 3.960 0.001 0.000 0.111 173 G C -0.240 174.660 174.900 -0.000 0.000 1.045 173 G CA -0.015 45.085 45.100 -0.000 0.000 0.715 173 G HN 0.201 nan 8.290 nan 0.000 0.485 174 M N -1.916 117.688 119.600 0.006 0.000 2.531 174 M HA 0.819 5.300 4.480 0.001 0.000 0.286 174 M C -3.189 173.114 176.300 0.005 0.000 1.232 174 M CA -2.222 53.081 55.300 0.005 0.000 0.877 174 M CB 1.686 34.296 32.600 0.017 0.000 1.726 174 M HN -0.104 nan 8.290 nan 0.000 0.463 175 P HA 0.155 nan 4.420 nan 0.000 0.272 175 P C 0.401 177.706 177.300 0.008 0.000 1.240 175 P CA -0.600 62.500 63.100 0.000 0.000 0.791 175 P CB 0.636 32.333 31.700 -0.006 0.000 0.978 176 L N 1.732 122.960 121.223 0.008 0.000 2.046 176 L HA -0.184 4.157 4.340 0.001 0.000 0.208 176 L C 1.867 178.745 176.870 0.014 0.000 1.077 176 L CA 2.021 56.868 54.840 0.012 0.000 0.747 176 L CB -0.744 41.321 42.059 0.010 0.000 0.896 176 L HN 0.179 nan 8.230 nan 0.000 0.432 177 K N -0.356 120.050 120.400 0.009 0.000 2.063 177 K HA -0.222 4.098 4.320 0.001 0.000 0.208 177 K C 2.328 178.939 176.600 0.018 0.000 1.048 177 K CA 1.558 57.851 56.287 0.010 0.000 0.928 177 K CB -0.409 32.094 32.500 0.005 0.000 0.713 177 K HN 0.260 nan 8.250 nan 0.000 0.442 178 R N 0.774 121.286 120.500 0.019 0.000 2.066 178 R HA -0.047 4.293 4.340 0.001 0.000 0.232 178 R C 2.164 178.486 176.300 0.037 0.000 1.131 178 R CA 1.541 57.658 56.100 0.029 0.000 0.955 178 R CB -0.504 29.809 30.300 0.023 0.000 0.851 178 R HN 0.206 nan 8.270 nan 0.000 0.432 179 A N 0.441 123.280 122.820 0.031 0.000 1.933 179 A HA -0.188 4.132 4.320 0.001 0.000 0.218 179 A C 1.941 179.545 177.584 0.034 0.000 1.175 179 A CA 1.767 53.823 52.037 0.032 0.000 0.628 179 A CB -0.475 18.543 19.000 0.030 0.000 0.814 179 A HN 0.507 nan 8.150 nan 0.000 0.444 180 E N -0.321 119.899 120.200 0.034 0.000 2.106 180 E HA -0.063 4.287 4.350 0.001 0.000 0.192 180 E C 2.312 178.953 176.600 0.069 0.000 0.984 180 E CA 0.837 57.261 56.400 0.041 0.000 0.806 180 E CB -0.283 29.433 29.700 0.027 0.000 0.750 180 E HN 0.622 nan 8.360 nan 0.000 0.458 181 A N 1.201 124.059 122.820 0.063 0.000 1.908 181 A HA -0.187 4.134 4.320 0.001 0.000 0.218 181 A C 2.170 179.835 177.584 0.135 0.000 1.181 181 A CA 1.132 53.223 52.037 0.089 0.000 0.627 181 A CB -0.625 18.418 19.000 0.071 0.000 0.818 181 A HN 0.140 nan 8.150 nan 0.000 0.445 182 L N -0.750 120.534 121.223 0.102 0.000 2.027 182 L HA -0.161 4.179 4.340 0.001 0.000 0.206 182 L C 2.521 179.473 176.870 0.136 0.000 1.074 182 L CA 1.292 56.200 54.840 0.112 0.000 0.745 182 L CB -0.562 41.536 42.059 0.065 0.000 0.898 182 L HN 0.373 nan 8.230 nan 0.000 0.433 183 I N -0.726 119.895 120.570 0.086 0.000 2.226 183 I HA -0.344 3.826 4.170 0.001 0.000 0.245 183 I C 2.599 178.759 176.117 0.070 0.000 1.100 183 I CA 1.455 62.787 61.300 0.055 0.000 1.374 183 I CB -0.417 37.593 38.000 0.017 0.000 1.057 183 I HN 0.323 nan 8.210 nan 0.000 0.413 184 H N 0.847 119.924 119.070 0.011 0.000 2.353 184 H HA -0.216 4.340 4.556 0.001 0.000 0.300 184 H C 2.036 177.364 175.328 -0.000 0.000 1.090 184 H CA 1.699 57.727 56.048 -0.034 0.000 1.327 184 H CB 0.005 29.730 29.762 -0.061 0.000 1.383 184 H HN 0.148 nan 8.280 nan 0.000 0.508 185 L N 0.410 121.773 121.223 0.234 0.000 2.012 185 L HA -0.119 4.221 4.340 0.001 0.000 0.210 185 L C 2.521 179.537 176.870 0.243 0.000 1.073 185 L CA 1.951 56.979 54.840 0.313 0.000 0.748 185 L CB -1.127 41.143 42.059 0.352 0.000 0.891 185 L HN 0.430 nan 8.230 nan 0.000 0.431 186 A N -0.749 122.206 122.820 0.225 0.000 1.933 186 A HA -0.266 4.055 4.320 0.001 0.000 0.218 186 A C 2.105 179.593 177.584 -0.161 0.000 1.175 186 A CA 2.189 54.211 52.037 -0.026 0.000 0.628 186 A CB -0.986 18.031 19.000 0.028 0.000 0.814 186 A HN 0.659 nan 8.150 nan 0.000 0.444 187 N N -0.088 118.525 118.700 -0.145 0.000 2.188 187 N HA -0.015 4.726 4.740 0.001 0.000 0.184 187 N C 1.848 177.236 175.510 -0.203 0.000 1.018 187 N CA 1.156 54.088 53.050 -0.195 0.000 0.858 187 N CB -0.247 38.092 38.487 -0.247 0.000 0.989 187 N HN 0.486 nan 8.380 nan 0.000 0.426 188 A N 0.740 123.429 122.820 -0.218 0.000 1.969 188 A HA 0.048 4.368 4.320 0.001 0.000 0.218 188 A C 2.244 179.825 177.584 -0.006 0.000 1.169 188 A CA 1.555 53.526 52.037 -0.109 0.000 0.635 188 A CB -0.749 18.259 19.000 0.013 0.000 0.810 188 A HN 0.338 nan 8.150 nan 0.000 0.445 189 A N -0.083 122.712 122.820 -0.041 0.000 1.898 189 A HA -0.005 4.316 4.320 0.001 0.000 0.216 189 A C 2.140 179.653 177.584 -0.119 0.000 1.181 189 A CA 1.409 53.390 52.037 -0.093 0.000 0.620 189 A CB -0.561 18.206 19.000 -0.389 0.000 0.819 189 A HN 0.467 nan 8.150 nan 0.000 0.442 190 L N -0.718 120.413 121.223 -0.154 0.000 2.056 190 L HA -0.170 4.171 4.340 0.001 0.000 0.207 190 L C 2.301 179.129 176.870 -0.070 0.000 1.078 190 L CA 1.556 56.326 54.840 -0.117 0.000 0.749 190 L CB -0.599 41.387 42.059 -0.122 0.000 0.901 190 L HN 0.455 nan 8.230 nan 0.000 0.433 191 E N -0.073 120.088 120.200 -0.066 0.000 2.481 191 E HA 0.020 4.370 4.350 0.001 0.000 0.195 191 E C 1.162 177.756 176.600 -0.009 0.000 1.047 191 E CA 0.467 56.842 56.400 -0.041 0.000 0.867 191 E CB 0.110 29.777 29.700 -0.056 0.000 0.858 191 E HN 0.556 nan 8.360 nan 0.000 0.513 192 G N 1.425 110.229 108.800 0.006 0.000 2.182 192 G HA2 -0.279 3.681 3.960 0.001 0.000 0.248 192 G HA3 -0.279 3.681 3.960 0.001 0.000 0.248 192 G C 0.776 175.721 174.900 0.075 0.000 1.042 192 G CA 0.656 45.781 45.100 0.041 0.000 0.775 192 G HN 0.276 nan 8.290 nan 0.000 0.501 193 T N -0.689 113.923 114.554 0.097 0.000 3.065 193 T HA 0.267 4.618 4.350 0.001 0.000 0.252 193 T C 0.821 175.694 174.700 0.288 0.000 1.099 193 T CA 0.714 62.912 62.100 0.164 0.000 1.063 193 T CB 0.221 69.164 68.868 0.125 0.000 0.948 193 T HN 0.442 nan 8.240 nan 0.000 0.506 194 L N 3.322 124.708 121.223 0.271 0.000 2.262 194 L HA 0.452 4.792 4.340 0.001 0.000 0.288 194 L C -2.698 174.364 176.870 0.321 0.000 1.035 194 L CA -2.418 52.607 54.840 0.309 0.000 0.820 194 L CB 0.759 42.996 42.059 0.297 0.000 1.204 194 L HN -0.222 nan 8.230 nan 0.000 0.424 195 P HA 0.057 nan 4.420 nan 0.000 0.260 195 P C 0.278 177.868 177.300 0.484 0.000 1.185 195 P CA 0.169 63.463 63.100 0.322 0.000 0.763 195 P CB 0.453 32.260 31.700 0.178 0.000 0.776 196 M N 0.706 120.470 119.600 0.274 0.000 2.509 196 M HA 0.075 4.556 4.480 0.001 0.000 0.250 196 M C 0.916 177.338 176.300 0.204 0.000 1.132 196 M CA 0.853 56.320 55.300 0.279 0.000 1.080 196 M CB -0.514 32.194 32.600 0.180 0.000 1.408 196 M HN 0.278 nan 8.290 nan 0.000 0.484 197 T N -0.074 114.512 114.554 0.053 0.000 2.901 197 T HA 0.542 4.892 4.350 0.001 0.000 0.293 197 T C -0.681 173.782 174.700 -0.395 0.000 1.084 197 T CA -0.703 61.359 62.100 -0.063 0.000 1.008 197 T CB 1.820 70.650 68.868 -0.063 0.000 1.170 197 T HN 0.146 nan 8.240 nan 0.000 0.509 198 I N 5.325 125.667 120.570 -0.381 0.000 2.662 198 I HA 0.258 4.429 4.170 0.001 0.000 0.285 198 I C -1.677 174.106 176.117 -0.557 0.000 1.161 198 I CA -1.483 59.443 61.300 -0.622 0.000 1.415 198 I CB 0.828 38.688 38.000 -0.234 0.000 1.385 198 I HN 0.502 nan 8.210 nan 0.000 0.552 199 P HA 0.152 nan 4.420 nan 0.000 0.274 199 P C 0.516 177.641 177.300 -0.291 0.000 1.237 199 P CA -0.361 62.453 63.100 -0.477 0.000 0.793 199 P CB 1.025 32.388 31.700 -0.562 0.000 0.977 200 G N 0.874 109.562 108.800 -0.186 0.000 2.440 200 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 200 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 200 G C 0.474 175.312 174.900 -0.103 0.000 1.154 200 G CA 0.656 45.683 45.100 -0.122 0.000 0.767 200 G HN 0.599 nan 8.290 nan 0.000 0.552 201 D N 0.327 120.665 120.400 -0.102 0.000 2.479 201 D HA 0.334 4.975 4.640 0.001 0.000 0.247 201 D C 1.578 177.843 176.300 -0.058 0.000 1.119 201 D CA -0.469 53.493 54.000 -0.064 0.000 0.922 201 D CB 1.197 41.973 40.800 -0.040 0.000 1.014 201 D HN -0.038 nan 8.370 nan 0.000 0.510 202 V N 3.128 123.013 119.914 -0.048 0.000 2.282 202 V HA -0.260 3.860 4.120 0.001 0.000 0.249 202 V C 2.288 178.441 176.094 0.097 0.000 1.057 202 V CA 1.669 63.985 62.300 0.027 0.000 1.032 202 V CB -0.311 31.550 31.823 0.064 0.000 0.645 202 V HN 0.434 nan 8.190 nan 0.000 0.447 203 E N -0.459 119.773 120.200 0.053 0.000 2.058 203 E HA -0.231 4.119 4.350 0.001 0.000 0.194 203 E C 2.346 178.984 176.600 0.063 0.000 0.997 203 E CA 1.377 57.811 56.400 0.057 0.000 0.801 203 E CB -0.312 29.406 29.700 0.029 0.000 0.746 203 E HN 0.434 nan 8.360 nan 0.000 0.450 204 Q N -0.390 119.436 119.800 0.044 0.000 2.050 204 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 204 Q C 2.120 178.163 176.000 0.072 0.000 0.980 204 Q CA 1.619 57.448 55.803 0.045 0.000 0.840 204 Q CB -0.448 28.303 28.738 0.022 0.000 0.898 204 Q HN 0.311 nan 8.270 nan 0.000 0.424 205 A N 0.534 123.404 122.820 0.083 0.000 1.908 205 A HA -0.186 4.135 4.320 0.001 0.000 0.218 205 A C 2.186 179.910 177.584 0.233 0.000 1.181 205 A CA 1.752 53.879 52.037 0.150 0.000 0.627 205 A CB -0.572 18.480 19.000 0.086 0.000 0.818 205 A HN 0.417 nan 8.150 nan 0.000 0.445 206 M N -0.647 119.093 119.600 0.234 0.000 2.279 206 M HA -0.168 4.313 4.480 0.001 0.000 0.264 206 M C 2.001 178.343 176.300 0.070 0.000 1.062 206 M CA 1.457 56.848 55.300 0.151 0.000 1.099 206 M CB -0.346 32.328 32.600 0.123 0.000 1.394 206 M HN 0.391 nan 8.290 nan 0.000 0.426 207 K N -0.243 120.202 120.400 0.076 0.000 2.001 207 K HA -0.077 4.243 4.320 0.001 0.000 0.208 207 K C 1.944 178.585 176.600 0.068 0.000 1.048 207 K CA 1.828 58.152 56.287 0.062 0.000 0.932 207 K CB -0.652 31.884 32.500 0.060 0.000 0.715 207 K HN 0.286 nan 8.250 nan 0.000 0.437 208 T N 2.812 117.417 114.554 0.085 0.000 2.699 208 T HA -0.158 4.192 4.350 0.001 0.000 0.268 208 T C 1.959 176.711 174.700 0.088 0.000 1.036 208 T CA 1.168 63.342 62.100 0.123 0.000 1.147 208 T CB -0.297 68.655 68.868 0.140 0.000 0.862 208 T HN 0.119 nan 8.240 nan 0.000 0.446 209 L N 0.665 121.833 121.223 -0.091 0.000 2.042 209 L HA -0.153 4.187 4.340 0.001 0.000 0.210 209 L C 2.825 179.565 176.870 -0.217 0.000 1.076 209 L CA 1.481 56.050 54.840 -0.452 0.000 0.749 209 L CB -0.595 41.249 42.059 -0.359 0.000 0.893 209 L HN 0.369 nan 8.230 nan 0.000 0.432 210 Q N -0.847 118.932 119.800 -0.035 0.000 2.500 210 Q HA -0.143 4.197 4.340 0.001 0.000 0.213 210 Q C 1.938 177.998 176.000 0.101 0.000 0.974 210 Q CA 1.627 57.450 55.803 0.034 0.000 0.918 210 Q CB -0.066 28.696 28.738 0.040 0.000 0.980 210 Q HN 0.636 nan 8.270 nan 0.000 0.505 211 T N -2.474 112.185 114.554 0.174 0.000 3.067 211 T HA 0.018 4.369 4.350 0.001 0.000 0.261 211 T C 0.412 175.245 174.700 0.222 0.000 1.110 211 T CA -0.191 62.019 62.100 0.183 0.000 1.113 211 T CB -0.066 68.918 68.868 0.192 0.000 0.917 211 T HN -0.098 nan 8.240 nan 0.000 0.499 212 F N 4.054 123.981 119.950 -0.040 0.000 2.563 212 F HA 0.334 4.862 4.527 0.001 0.000 0.363 212 F C -1.810 173.873 175.800 -0.195 0.000 1.123 212 F CA -2.839 55.080 58.000 -0.135 0.000 1.307 212 F CB 0.176 39.160 39.000 -0.027 0.000 1.115 212 F HN 0.047 nan 8.300 nan 0.000 0.592 213 P HA 0.205 nan 4.420 nan 0.000 0.276 213 P C 0.498 177.781 177.300 -0.028 0.000 1.230 213 P CA 0.322 63.341 63.100 -0.136 0.000 0.776 213 P CB 1.218 32.780 31.700 -0.230 0.000 0.888 214 G N 2.695 111.502 108.800 0.011 0.000 2.176 214 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 214 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 214 G C 0.029 174.969 174.900 0.067 0.000 0.979 214 G CA -0.210 44.914 45.100 0.039 0.000 0.641 214 G HN 0.536 nan 8.290 nan 0.000 0.530 215 I N 1.952 122.566 120.570 0.072 0.000 2.405 215 I HA 0.514 4.684 4.170 0.001 0.000 0.280 215 I C 1.179 177.336 176.117 0.066 0.000 1.027 215 I CA -0.291 61.048 61.300 0.066 0.000 1.161 215 I CB 1.050 39.063 38.000 0.022 0.000 1.300 215 I HN 0.154 nan 8.210 nan 0.000 0.463 216 G N 4.235 113.094 108.800 0.098 0.000 2.510 216 G HA2 0.215 4.175 3.960 0.001 0.000 0.280 216 G HA3 0.215 4.175 3.960 0.001 0.000 0.280 216 G C 0.703 175.668 174.900 0.108 0.000 1.386 216 G CA -0.388 44.775 45.100 0.104 0.000 1.047 216 G HN 0.618 nan 8.290 nan 0.000 0.527 217 R N -1.619 118.953 120.500 0.120 0.000 2.153 217 R HA -0.036 4.304 4.340 0.001 0.000 0.218 217 R C 2.083 178.459 176.300 0.127 0.000 1.072 217 R CA 0.890 57.051 56.100 0.102 0.000 0.990 217 R CB -0.223 30.134 30.300 0.094 0.000 0.889 217 R HN 0.669 nan 8.270 nan 0.000 0.452 218 W N 1.133 122.461 121.300 0.046 0.000 2.354 218 W HA -0.154 4.507 4.660 0.001 0.000 0.315 218 W C 1.773 178.347 176.519 0.092 0.000 1.206 218 W CA 2.208 59.590 57.345 0.062 0.000 1.290 218 W CB -0.578 28.909 29.460 0.046 0.000 1.152 218 W HN -0.083 nan 8.180 nan 0.000 0.489 219 T N 0.881 115.574 114.554 0.232 0.000 2.684 219 T HA -0.248 4.103 4.350 0.001 0.000 0.267 219 T C 1.933 176.578 174.700 -0.091 0.000 1.036 219 T CA 2.237 64.368 62.100 0.052 0.000 1.148 219 T CB -1.061 67.923 68.868 0.194 0.000 0.863 219 T HN 0.291 nan 8.240 nan 0.000 0.436 220 A N 1.940 124.722 122.820 -0.063 0.000 1.902 220 A HA -0.158 4.163 4.320 0.001 0.000 0.217 220 A C 2.178 179.692 177.584 -0.118 0.000 1.181 220 A CA 1.862 53.842 52.037 -0.096 0.000 0.623 220 A CB -0.854 18.112 19.000 -0.058 0.000 0.818 220 A HN 0.632 nan 8.150 nan 0.000 0.443 221 N N -1.972 116.649 118.700 -0.132 0.000 2.080 221 N HA -0.184 4.556 4.740 0.001 0.000 0.189 221 N C 1.825 177.192 175.510 -0.238 0.000 1.036 221 N CA 1.549 54.506 53.050 -0.155 0.000 0.846 221 N CB -0.325 38.082 38.487 -0.133 0.000 1.015 221 N HN 0.569 nan 8.380 nan 0.000 0.423 222 Y N 1.037 121.022 120.300 -0.524 0.000 2.224 222 Y HA -0.211 4.339 4.550 0.001 0.000 0.289 222 Y C 2.074 177.749 175.900 -0.374 0.000 1.146 222 Y CA 1.191 58.965 58.100 -0.544 0.000 1.182 222 Y CB -0.493 37.380 38.460 -0.979 0.000 0.983 222 Y HN 0.055 nan 8.280 nan 0.000 0.524 223 F N 0.342 119.991 119.950 -0.503 0.000 2.146 223 F HA -0.089 4.439 4.527 0.001 0.000 0.298 223 F C 2.297 177.645 175.800 -0.752 0.000 1.096 223 F CA 1.462 59.100 58.000 -0.603 0.000 1.275 223 F CB -0.897 37.778 39.000 -0.542 0.000 1.008 223 F HN 0.042 nan 8.300 nan 0.000 0.480 224 A N 0.844 123.235 122.820 -0.714 0.000 1.883 224 A HA -0.209 4.112 4.320 0.001 0.000 0.217 224 A C 2.312 179.617 177.584 -0.465 0.000 1.186 224 A CA 1.941 53.573 52.037 -0.674 0.000 0.624 224 A CB -1.379 17.506 19.000 -0.192 0.000 0.822 224 A HN 0.586 nan 8.150 nan 0.000 0.444 225 L N -1.221 119.747 121.223 -0.425 0.000 2.017 225 L HA -0.172 4.168 4.340 0.001 0.000 0.208 225 L C 2.693 179.290 176.870 -0.456 0.000 1.073 225 L CA 1.570 56.182 54.840 -0.379 0.000 0.745 225 L CB -0.188 41.658 42.059 -0.356 0.000 0.894 225 L HN 0.275 nan 8.230 nan 0.000 0.432 226 R N -0.683 119.438 120.500 -0.633 0.000 2.090 226 R HA 0.083 4.423 4.340 0.001 0.000 0.219 226 R C 2.153 178.118 176.300 -0.559 0.000 1.100 226 R CA 1.066 56.822 56.100 -0.574 0.000 0.991 226 R CB -0.921 28.967 30.300 -0.687 0.000 0.893 226 R HN 0.489 nan 8.270 nan 0.000 0.443 227 G N -0.178 108.097 108.800 -0.875 0.000 2.421 227 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 227 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 227 G C 0.696 175.248 174.900 -0.581 0.000 1.143 227 G CA 0.244 44.747 45.100 -0.996 0.000 0.784 227 G HN 0.281 nan 8.290 nan 0.000 0.541 228 W N -0.735 120.220 121.300 -0.575 0.000 2.975 228 W HA 0.348 5.009 4.660 0.001 0.000 0.316 228 W C 0.761 177.126 176.519 -0.257 0.000 1.131 228 W CA -0.476 56.661 57.345 -0.347 0.000 1.624 228 W CB -0.163 29.121 29.460 -0.293 0.000 1.038 228 W HN 0.251 nan 8.180 nan 0.000 0.571 229 Q N -0.607 119.130 119.800 -0.104 0.000 2.478 229 Q HA -0.152 4.188 4.340 0.001 0.000 0.286 229 Q C 0.231 176.191 176.000 -0.066 0.000 1.299 229 Q CA 0.957 56.683 55.803 -0.129 0.000 0.826 229 Q CB -2.139 26.540 28.738 -0.098 0.000 1.199 229 Q HN 0.145 nan 8.270 nan 0.000 0.451 230 A N 0.567 123.365 122.820 -0.037 0.000 2.492 230 A HA 0.260 4.580 4.320 0.001 0.000 0.254 230 A C 0.959 178.512 177.584 -0.051 0.000 1.091 230 A CA -0.099 51.940 52.037 0.004 0.000 0.768 230 A CB 0.437 19.473 19.000 0.060 0.000 1.028 230 A HN 0.176 nan 8.150 nan 0.000 0.498 231 K N 1.371 121.777 120.400 0.010 0.000 2.426 231 K HA 0.022 4.342 4.320 0.001 0.000 0.193 231 K C -0.125 176.522 176.600 0.078 0.000 1.028 231 K CA 0.604 56.931 56.287 0.067 0.000 1.047 231 K CB 0.269 33.006 32.500 0.396 0.000 0.821 231 K HN 0.732 nan 8.250 nan 0.000 0.513 232 D N 1.003 121.404 120.400 0.002 0.000 2.891 232 D HA 0.029 4.669 4.640 0.001 0.000 0.312 232 D C -1.082 175.236 176.300 0.030 0.000 1.354 232 D CA -0.323 53.675 54.000 -0.004 0.000 0.838 232 D CB 0.341 41.080 40.800 -0.103 0.000 1.117 232 D HN -0.116 nan 8.370 nan 0.000 0.473 233 V N -1.024 118.905 119.914 0.025 0.000 2.555 233 V HA 0.701 4.821 4.120 0.001 0.000 0.302 233 V C -1.019 175.116 176.094 0.068 0.000 1.038 233 V CA -0.792 61.530 62.300 0.037 0.000 0.887 233 V CB 1.518 33.327 31.823 -0.024 0.000 0.991 233 V HN -0.030 nan 8.190 nan 0.000 0.434 234 F N 4.687 124.612 119.950 -0.041 0.000 2.541 234 F HA 0.818 5.345 4.527 0.001 0.000 0.331 234 F C -0.437 175.327 175.800 -0.060 0.000 1.057 234 F CA -1.140 56.830 58.000 -0.050 0.000 0.975 234 F CB 2.169 41.183 39.000 0.023 0.000 1.246 234 F HN 0.469 nan 8.300 nan 0.000 0.484 235 L N 5.859 126.783 121.223 -0.498 0.000 2.506 235 L HA 0.361 4.701 4.340 0.001 0.000 0.247 235 L C -1.789 175.077 176.870 -0.008 0.000 1.141 235 L CA -1.570 53.154 54.840 -0.193 0.000 0.973 235 L CB 0.660 42.592 42.059 -0.212 0.000 1.319 235 L HN 0.347 nan 8.230 nan 0.000 0.455 236 P HA -0.089 nan 4.420 nan 0.000 0.230 236 P C 0.154 177.548 177.300 0.157 0.000 1.158 236 P CA 1.006 64.214 63.100 0.180 0.000 0.769 236 P CB 0.564 32.355 31.700 0.151 0.000 0.807 237 D N -0.386 120.143 120.400 0.215 0.000 2.369 237 D HA 0.024 4.664 4.640 0.001 0.000 0.211 237 D C 0.339 176.826 176.300 0.311 0.000 1.077 237 D CA 0.080 54.227 54.000 0.245 0.000 0.842 237 D CB -0.000 40.965 40.800 0.276 0.000 0.947 237 D HN 0.243 nan 8.370 nan 0.000 0.509 238 D N -0.302 120.329 120.400 0.385 0.000 2.399 238 D HA -0.132 4.508 4.640 0.001 0.000 0.241 238 D C 1.191 177.653 176.300 0.271 0.000 1.133 238 D CA -0.179 54.085 54.000 0.440 0.000 0.890 238 D CB 0.884 42.023 40.800 0.565 0.000 1.201 238 D HN -0.118 nan 8.370 nan 0.000 0.432 239 Y N 3.537 123.869 120.300 0.052 0.000 2.114 239 Y HA -0.141 4.410 4.550 0.001 0.000 0.284 239 Y C 1.632 177.576 175.900 0.073 0.000 1.143 239 Y CA 1.463 59.561 58.100 -0.003 0.000 1.135 239 Y CB -0.516 37.876 38.460 -0.114 0.000 0.980 239 Y HN 0.520 nan 8.280 nan 0.000 0.499 240 L N -0.014 121.185 121.223 -0.040 0.000 2.141 240 L HA -0.129 4.211 4.340 0.001 0.000 0.209 240 L C 2.033 178.986 176.870 0.139 0.000 1.094 240 L CA 1.354 56.141 54.840 -0.088 0.000 0.763 240 L CB -0.850 41.167 42.059 -0.070 0.000 0.908 240 L HN 0.299 nan 8.230 nan 0.000 0.437 241 I N -0.541 120.212 120.570 0.304 0.000 2.353 241 I HA -0.224 3.947 4.170 0.001 0.000 0.248 241 I C 2.324 178.651 176.117 0.350 0.000 1.119 241 I CA 1.040 62.557 61.300 0.363 0.000 1.417 241 I CB -0.979 37.183 38.000 0.269 0.000 1.078 241 I HN 0.336 nan 8.210 nan 0.000 0.421 242 K N 0.421 120.935 120.400 0.190 0.000 2.097 242 K HA -0.192 4.129 4.320 0.001 0.000 0.206 242 K C 2.076 178.763 176.600 0.144 0.000 1.049 242 K CA 1.196 57.577 56.287 0.156 0.000 0.933 242 K CB -0.086 32.464 32.500 0.083 0.000 0.717 242 K HN 0.437 nan 8.250 nan 0.000 0.442 243 Q N 0.242 120.063 119.800 0.035 0.000 2.020 243 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 243 Q C 2.089 178.160 176.000 0.119 0.000 0.982 243 Q CA 1.049 56.857 55.803 0.008 0.000 0.838 243 Q CB 0.005 28.670 28.738 -0.122 0.000 0.899 243 Q HN 0.151 nan 8.270 nan 0.000 0.423 244 R N -0.098 120.529 120.500 0.211 0.000 2.200 244 R HA -0.097 4.244 4.340 0.001 0.000 0.234 244 R C 0.201 176.585 176.300 0.140 0.000 1.127 244 R CA 0.915 57.165 56.100 0.250 0.000 0.989 244 R CB -0.091 30.411 30.300 0.336 0.000 0.869 244 R HN 0.181 nan 8.270 nan 0.000 0.459 245 F N 0.987 121.050 119.950 0.188 0.000 2.389 245 F HA 0.343 4.871 4.527 0.001 0.000 0.327 245 F C -2.093 173.744 175.800 0.061 0.000 1.204 245 F CA -3.070 55.001 58.000 0.119 0.000 1.209 245 F CB 0.907 39.970 39.000 0.105 0.000 1.460 245 F HN -0.280 nan 8.300 nan 0.000 0.537 246 P HA 0.068 nan 4.420 nan 0.000 0.258 246 P C 0.802 178.157 177.300 0.091 0.000 1.172 246 P CA 0.972 64.125 63.100 0.088 0.000 0.762 246 P CB 0.414 32.134 31.700 0.034 0.000 0.764 247 G N 2.693 111.544 108.800 0.085 0.000 2.246 247 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 247 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 247 G C -0.126 174.825 174.900 0.086 0.000 1.055 247 G CA -0.286 44.858 45.100 0.073 0.000 0.851 247 G HN 0.463 nan 8.290 nan 0.000 0.500 248 M N 0.902 120.568 119.600 0.110 0.000 2.395 248 M HA 0.419 4.899 4.480 0.001 0.000 0.307 248 M C 0.772 177.115 176.300 0.071 0.000 1.091 248 M CA -0.524 54.837 55.300 0.102 0.000 0.919 248 M CB 2.139 34.828 32.600 0.148 0.000 1.662 248 M HN 0.376 nan 8.290 nan 0.000 0.440 249 T N -0.355 114.232 114.554 0.054 0.000 2.907 249 T HA 0.253 4.604 4.350 0.001 0.000 0.298 249 T C -2.161 172.556 174.700 0.028 0.000 1.017 249 T CA -1.427 60.699 62.100 0.042 0.000 1.118 249 T CB 0.573 69.463 68.868 0.037 0.000 0.948 249 T HN 0.387 nan 8.240 nan 0.000 0.531 250 P HA -0.214 nan 4.420 nan 0.000 0.219 250 P C 1.449 178.761 177.300 0.019 0.000 1.151 250 P CA 1.788 64.908 63.100 0.034 0.000 0.850 250 P CB -0.155 31.578 31.700 0.055 0.000 0.784 251 A N -1.233 121.598 122.820 0.020 0.000 1.975 251 A HA -0.154 4.166 4.320 0.001 0.000 0.215 251 A C 2.177 179.762 177.584 0.002 0.000 1.170 251 A CA 1.067 53.111 52.037 0.013 0.000 0.656 251 A CB -0.853 18.158 19.000 0.017 0.000 0.821 251 A HN 0.188 nan 8.150 nan 0.000 0.449 252 Q N -0.247 119.558 119.800 0.009 0.000 2.083 252 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 252 Q C 1.897 177.898 176.000 0.002 0.000 0.969 252 Q CA 1.300 57.118 55.803 0.026 0.000 0.838 252 Q CB -0.318 28.452 28.738 0.054 0.000 0.900 252 Q HN 0.689 nan 8.270 nan 0.000 0.436 253 I N 1.511 122.025 120.570 -0.093 0.000 2.236 253 I HA -0.348 3.822 4.170 0.001 0.000 0.249 253 I C 2.570 178.506 176.117 -0.301 0.000 1.102 253 I CA 1.492 62.582 61.300 -0.351 0.000 1.365 253 I CB -0.414 37.334 38.000 -0.420 0.000 1.051 253 I HN 0.311 nan 8.210 nan 0.000 0.420 254 R N 0.690 121.107 120.500 -0.140 0.000 2.156 254 R HA -0.023 4.317 4.340 0.001 0.000 0.207 254 R C 2.253 178.494 176.300 -0.098 0.000 1.040 254 R CA 0.247 56.271 56.100 -0.127 0.000 1.013 254 R CB -0.618 29.664 30.300 -0.031 0.000 0.931 254 R HN 0.234 nan 8.270 nan 0.000 0.465 255 R N 0.383 120.851 120.500 -0.053 0.000 2.159 255 R HA -0.188 4.152 4.340 0.001 0.000 0.237 255 R C 1.534 177.771 176.300 -0.105 0.000 1.131 255 R CA 1.357 57.419 56.100 -0.064 0.000 0.982 255 R CB -0.349 29.931 30.300 -0.033 0.000 0.868 255 R HN 0.311 nan 8.270 nan 0.000 0.453 256 Y N 0.453 120.636 120.300 -0.194 0.000 2.130 256 Y HA -0.028 4.523 4.550 0.001 0.000 0.287 256 Y C 2.183 177.800 175.900 -0.470 0.000 1.124 256 Y CA 1.508 59.467 58.100 -0.234 0.000 1.118 256 Y CB -0.611 37.810 38.460 -0.067 0.000 0.994 256 Y HN 0.114 nan 8.280 nan 0.000 0.497 257 A N 0.041 122.741 122.820 -0.201 0.000 2.131 257 A HA -0.227 4.093 4.320 0.001 0.000 0.220 257 A C 2.065 179.478 177.584 -0.285 0.000 1.158 257 A CA 1.662 53.449 52.037 -0.416 0.000 0.665 257 A CB -0.890 17.597 19.000 -0.854 0.000 0.795 257 A HN 0.671 nan 8.150 nan 0.000 0.460 258 E N -0.057 119.988 120.200 -0.258 0.000 2.267 258 E HA -0.244 4.107 4.350 0.001 0.000 0.197 258 E C 2.138 178.604 176.600 -0.222 0.000 0.998 258 E CA 1.248 57.537 56.400 -0.184 0.000 0.830 258 E CB -0.090 29.513 29.700 -0.161 0.000 0.751 258 E HN 0.834 nan 8.360 nan 0.000 0.491 259 R N -0.326 119.923 120.500 -0.418 0.000 2.235 259 R HA -0.086 4.254 4.340 0.001 0.000 0.213 259 R C 1.128 177.274 176.300 -0.256 0.000 1.059 259 R CA 0.786 56.635 56.100 -0.419 0.000 0.997 259 R CB -0.176 29.739 30.300 -0.643 0.000 0.884 259 R HN 0.206 nan 8.270 nan 0.000 0.462 260 W N 2.341 123.637 121.300 -0.007 0.000 3.290 260 W HA 0.262 4.922 4.660 0.001 0.000 0.287 260 W C 0.344 176.884 176.519 0.035 0.000 1.288 260 W CA -0.928 56.448 57.345 0.052 0.000 1.725 260 W CB -0.225 29.291 29.460 0.092 0.000 1.103 260 W HN 0.045 nan 8.180 nan 0.000 0.670 261 K N 3.087 123.559 120.400 0.120 0.000 2.527 261 K HA -0.084 4.236 4.320 0.001 0.000 0.278 261 K C -1.403 175.136 176.600 -0.101 0.000 0.981 261 K CA -0.233 56.042 56.287 -0.020 0.000 1.009 261 K CB 1.047 33.508 32.500 -0.064 0.000 0.895 261 K HN -0.193 nan 8.250 nan 0.000 0.493 262 P HA 0.109 nan 4.420 nan 0.000 0.257 262 P C -1.167 175.646 177.300 -0.812 0.000 1.737 262 P CA -0.161 62.575 63.100 -0.606 0.000 1.130 262 P CB -0.191 31.061 31.700 -0.747 0.000 1.572 263 W N 0.016 121.411 121.300 0.158 0.000 1.903 263 W HA 0.440 5.101 4.660 0.001 0.000 0.349 263 W C 1.463 178.117 176.519 0.225 0.000 0.814 263 W CA -0.610 56.867 57.345 0.220 0.000 2.728 263 W CB 0.287 29.858 29.460 0.185 0.000 1.621 263 W HN -0.150 nan 8.180 nan 0.000 0.644 264 R N -0.142 120.541 120.500 0.305 0.000 2.193 264 R HA -0.097 4.243 4.340 0.001 0.000 0.229 264 R C 1.904 178.347 176.300 0.237 0.000 1.110 264 R CA 1.437 57.745 56.100 0.346 0.000 0.988 264 R CB -0.048 30.453 30.300 0.335 0.000 0.871 264 R HN 0.100 nan 8.270 nan 0.000 0.458 265 S N -0.135 115.617 115.700 0.086 0.000 2.368 265 S HA -0.106 4.364 4.470 0.001 0.000 0.224 265 S C 1.412 175.857 174.600 -0.258 0.000 1.029 265 S CA 1.044 59.147 58.200 -0.161 0.000 0.988 265 S CB -0.190 62.848 63.200 -0.270 0.000 0.838 265 S HN 0.321 nan 8.310 nan 0.000 0.462 266 Y N 1.774 122.050 120.300 -0.041 0.000 2.200 266 Y HA -0.001 4.550 4.550 0.001 0.000 0.290 266 Y C 2.672 178.488 175.900 -0.140 0.000 1.137 266 Y CA 0.587 58.609 58.100 -0.130 0.000 1.163 266 Y CB -0.860 37.569 38.460 -0.052 0.000 0.988 266 Y HN 0.251 nan 8.280 nan 0.000 0.518 267 A N 0.006 122.843 122.820 0.030 0.000 1.908 267 A HA -0.202 4.118 4.320 0.001 0.000 0.218 267 A C 2.189 179.600 177.584 -0.288 0.000 1.181 267 A CA 1.733 53.582 52.037 -0.313 0.000 0.627 267 A CB -1.124 17.467 19.000 -0.681 0.000 0.818 267 A HN 0.426 nan 8.150 nan 0.000 0.445 268 L N 0.013 121.118 121.223 -0.197 0.000 1.990 268 L HA -0.165 4.176 4.340 0.001 0.000 0.213 268 L C 2.256 178.789 176.870 -0.561 0.000 1.072 268 L CA 1.967 56.474 54.840 -0.553 0.000 0.755 268 L CB -0.841 40.704 42.059 -0.857 0.000 0.889 268 L HN 0.409 nan 8.230 nan 0.000 0.432 269 L N -1.173 119.800 121.223 -0.417 0.000 2.079 269 L HA -0.261 4.080 4.340 0.001 0.000 0.210 269 L C 2.517 179.313 176.870 -0.123 0.000 1.081 269 L CA 1.541 56.258 54.840 -0.205 0.000 0.752 269 L CB -0.757 41.098 42.059 -0.339 0.000 0.896 269 L HN 0.428 nan 8.230 nan 0.000 0.433 270 H N -0.603 118.345 119.070 -0.203 0.000 2.357 270 H HA -0.096 4.461 4.556 0.001 0.000 0.301 270 H C 2.332 177.556 175.328 -0.173 0.000 1.082 270 H CA 1.495 57.422 56.048 -0.202 0.000 1.342 270 H CB 0.107 29.687 29.762 -0.305 0.000 1.389 270 H HN 0.205 nan 8.280 nan 0.000 0.511 271 I N -0.605 119.833 120.570 -0.219 0.000 2.179 271 I HA -0.307 3.863 4.170 0.001 0.000 0.242 271 I C 1.804 177.943 176.117 0.037 0.000 1.088 271 I CA 0.773 61.869 61.300 -0.341 0.000 1.357 271 I CB -0.256 37.442 38.000 -0.503 0.000 1.051 271 I HN 0.409 nan 8.210 nan 0.000 0.409 272 W N 0.723 122.001 121.300 -0.036 0.000 2.325 272 W HA -0.223 4.438 4.660 0.000 0.000 0.299 272 W C 1.880 178.306 176.519 -0.156 0.000 1.215 272 W CA 1.111 58.435 57.345 -0.034 0.000 1.244 272 W CB -0.989 28.533 29.460 0.103 0.000 1.140 272 W HN 0.209 nan 8.180 nan 0.000 0.523 273 Y N -0.956 119.522 120.300 0.297 0.000 2.625 273 Y HA 0.188 4.739 4.550 0.001 0.000 0.285 273 Y C 0.461 176.459 175.900 0.163 0.000 1.168 273 Y CA 0.310 58.556 58.100 0.244 0.000 1.250 273 Y CB -0.236 38.407 38.460 0.305 0.000 1.130 273 Y HN -0.390 nan 8.280 nan 0.000 0.526 274 T N 0.254 114.927 114.554 0.200 0.000 3.149 274 T HA 0.082 4.433 4.350 0.001 0.000 0.373 274 T C 1.066 175.879 174.700 0.188 0.000 1.364 274 T CA -0.322 61.896 62.100 0.197 0.000 1.110 274 T CB 0.684 69.678 68.868 0.210 0.000 1.127 274 T HN 0.194 nan 8.240 nan 0.000 0.576 275 E N 3.365 123.651 120.200 0.144 0.000 2.246 275 E HA -0.222 4.128 4.350 0.001 0.000 0.232 275 E C 1.545 178.209 176.600 0.106 0.000 1.087 275 E CA 2.300 58.762 56.400 0.102 0.000 0.964 275 E CB -0.245 29.509 29.700 0.089 0.000 0.827 275 E HN 0.722 nan 8.360 nan 0.000 0.476 276 G N -1.325 107.549 108.800 0.123 0.000 4.912 276 G HA2 0.235 4.196 3.960 0.001 0.000 0.307 276 G HA3 0.235 4.196 3.960 0.001 0.000 0.307 276 G C -1.172 173.801 174.900 0.121 0.000 1.381 276 G CA -0.498 44.661 45.100 0.098 0.000 1.057 276 G HN 0.192 nan 8.290 nan 0.000 0.593 277 W N 1.714 123.009 121.300 -0.007 0.000 2.251 277 W HA 0.589 5.249 4.660 0.001 0.000 0.329 277 W C 0.116 176.585 176.519 -0.082 0.000 1.234 277 W CA -0.100 57.230 57.345 -0.026 0.000 1.228 277 W CB 0.843 30.297 29.460 -0.010 0.000 1.135 277 W HN 0.275 nan 8.180 nan 0.000 0.576 278 Q N 6.076 125.267 119.800 -1.016 0.000 2.462 278 Q HA 0.357 4.697 4.340 0.001 0.000 0.285 278 Q C -2.429 172.533 176.000 -1.731 0.000 1.035 278 Q CA -2.352 52.843 55.803 -1.012 0.000 0.799 278 Q CB 1.955 30.401 28.738 -0.486 0.000 1.452 278 Q HN 0.251 nan 8.270 nan 0.000 0.404 279 P HA -0.105 nan 4.420 nan 0.000 0.267 279 P C -0.650 176.422 177.300 -0.380 0.000 1.201 279 P CA 0.084 62.737 63.100 -0.746 0.000 0.775 279 P CB 0.450 31.932 31.700 -0.364 0.000 0.854 280 D N 1.633 121.996 120.400 -0.062 0.000 2.533 280 D HA -0.056 4.585 4.640 0.001 0.000 0.236 280 D C 0.688 176.956 176.300 -0.054 0.000 1.137 280 D CA 0.749 54.723 54.000 -0.044 0.000 0.867 280 D CB 0.362 41.190 40.800 0.048 0.000 1.170 280 D HN 0.328 nan 8.370 nan 0.000 0.474 281 E N 0.943 121.097 120.200 -0.076 0.000 1.791 281 E HA 0.326 4.677 4.350 0.001 0.000 0.263 281 E C -0.355 176.227 176.600 -0.030 0.000 1.213 281 E CA 0.012 56.377 56.400 -0.058 0.000 0.991 281 E CB 0.319 29.981 29.700 -0.064 0.000 1.068 281 E HN 0.436 nan 8.360 nan 0.000 0.417 282 A N 0.000 122.810 122.820 -0.016 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 282 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486