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 1xm2_1_E DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPTN ATLNKFIEEL KKYGVTTIVR VCEATYDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.553 177.584 -0.052 0.000 1.274 8 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 8 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 9 P HA 0.064 nan 4.420 nan 0.000 0.269 9 P C 0.212 177.486 177.300 -0.043 0.000 1.376 9 P CA 0.272 63.346 63.100 -0.043 0.000 0.775 9 P CB -0.243 31.468 31.700 0.019 0.000 1.345 10 V N 0.942 120.833 119.914 -0.039 0.000 2.479 10 V HA -0.080 4.040 4.120 -0.000 0.000 0.284 10 V C 0.867 176.952 176.094 -0.014 0.000 0.981 10 V CA 0.909 63.195 62.300 -0.024 0.000 1.139 10 V CB -1.065 30.746 31.823 -0.019 0.000 0.947 10 V HN 0.285 nan 8.190 nan 0.000 0.468 11 E N 4.337 124.539 120.200 0.004 0.000 2.238 11 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 11 E C -1.636 175.008 176.600 0.074 0.000 0.887 11 E CA -0.624 55.804 56.400 0.047 0.000 0.769 11 E CB 2.315 32.049 29.700 0.056 0.000 1.187 11 E HN 0.407 nan 8.360 nan 0.000 0.416 12 V N 2.855 122.871 119.914 0.171 0.000 2.760 12 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 12 V C -0.562 175.737 176.094 0.341 0.000 1.077 12 V CA -0.554 61.876 62.300 0.216 0.000 0.910 12 V CB 2.120 34.110 31.823 0.278 0.000 1.008 12 V HN 0.906 nan 8.190 nan 0.000 0.424 13 T N 1.115 115.889 114.554 0.367 0.000 2.906 13 T HA 0.856 5.206 4.350 -0.000 0.000 0.295 13 T C -1.149 173.846 174.700 0.491 0.000 1.061 13 T CA -0.968 61.328 62.100 0.328 0.000 1.000 13 T CB 2.164 71.139 68.868 0.178 0.000 1.103 13 T HN 1.379 nan 8.240 nan 0.000 0.486 14 Y N 0.307 120.670 120.300 0.106 0.000 2.101 14 Y HA 0.137 4.686 4.550 -0.000 0.000 0.318 14 Y C -0.527 175.346 175.900 -0.045 0.000 1.399 14 Y CA -0.884 57.226 58.100 0.017 0.000 1.681 14 Y CB 0.108 38.530 38.460 -0.064 0.000 1.220 14 Y HN 0.777 nan 8.280 nan 0.000 0.424 15 K N 3.115 123.158 120.400 -0.594 0.000 2.306 15 K HA 0.190 4.509 4.320 -0.000 0.000 0.200 15 K C 0.139 176.553 176.600 -0.309 0.000 1.083 15 K CA 0.843 56.791 56.287 -0.565 0.000 0.959 15 K CB 0.272 32.352 32.500 -0.700 0.000 0.994 15 K HN 0.636 nan 8.250 nan 0.000 0.492 19 F N 4.067 124.163 119.950 0.243 0.000 2.492 19 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 19 F C -0.382 175.496 175.800 0.129 0.000 1.079 19 F CA -1.090 57.057 58.000 0.246 0.000 0.967 19 F CB 1.854 41.038 39.000 0.306 0.000 1.169 19 F HN 0.315 nan 8.300 nan 0.000 0.472 20 L N 4.327 125.711 121.223 0.269 0.000 2.343 20 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 20 L C -1.098 175.834 176.870 0.104 0.000 0.996 20 L CA -0.322 54.550 54.840 0.054 0.000 0.831 20 L CB 0.923 42.880 42.059 -0.170 0.000 1.232 20 L HN 0.488 nan 8.230 nan 0.000 0.413 21 I N 5.080 125.696 120.570 0.076 0.000 2.306 21 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 21 I C 0.436 176.599 176.117 0.077 0.000 1.036 21 I CA -0.333 61.023 61.300 0.093 0.000 1.221 21 I CB 1.294 39.331 38.000 0.060 0.000 1.385 21 I HN 0.704 nan 8.210 nan 0.000 0.472 22 T N 2.375 117.021 114.554 0.153 0.000 2.912 22 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 22 T C 0.276 175.174 174.700 0.332 0.000 0.989 22 T CA -0.632 61.604 62.100 0.227 0.000 0.995 22 T CB 1.548 70.617 68.868 0.334 0.000 1.077 22 T HN 0.558 nan 8.240 nan 0.000 0.531 23 H N 0.958 120.109 119.070 0.136 0.000 2.294 23 H HA 0.417 4.973 4.556 -0.000 0.000 0.318 23 H C -0.321 175.073 175.328 0.110 0.000 1.644 23 H CA -0.941 55.172 56.048 0.108 0.000 1.466 23 H CB -0.377 29.418 29.762 0.055 0.000 1.735 23 H HN 0.654 nan 8.280 nan 0.000 0.676 24 N N 1.785 120.338 118.700 -0.245 0.000 2.420 24 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 24 N C -2.569 172.464 175.510 -0.796 0.000 1.033 24 N CA -1.685 51.195 53.050 -0.282 0.000 0.944 24 N CB 0.503 38.974 38.487 -0.027 0.000 1.113 24 N HN 0.392 nan 8.380 nan 0.000 0.502 25 P HA 0.141 nan 4.420 nan 0.000 0.280 25 P C -0.674 176.281 177.300 -0.576 0.000 1.244 25 P CA -0.325 62.154 63.100 -1.034 0.000 0.784 25 P CB 0.859 31.437 31.700 -1.869 0.000 0.913 26 T N -0.789 113.557 114.554 -0.346 0.000 2.902 26 T HA 0.216 4.566 4.350 -0.000 0.000 0.283 26 T C 1.344 175.962 174.700 -0.137 0.000 1.009 26 T CA -0.763 61.239 62.100 -0.163 0.000 1.051 26 T CB 0.429 69.241 68.868 -0.093 0.000 0.999 26 T HN 0.226 nan 8.240 nan 0.000 0.474 27 N N 1.456 120.121 118.700 -0.058 0.000 2.133 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 27 N C 2.004 177.492 175.510 -0.036 0.000 1.012 27 N CA 1.708 54.738 53.050 -0.032 0.000 0.871 27 N CB -0.526 37.962 38.487 0.001 0.000 1.011 27 N HN 0.883 nan 8.380 nan 0.000 0.435 28 A N 0.072 122.873 122.820 -0.032 0.000 2.066 28 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 28 A C 1.898 179.472 177.584 -0.017 0.000 1.157 28 A CA 1.598 53.624 52.037 -0.018 0.000 0.670 28 A CB -0.261 18.732 19.000 -0.012 0.000 0.804 28 A HN 0.467 nan 8.150 nan 0.000 0.453 29 T N -3.625 110.909 114.554 -0.034 0.000 3.129 29 T HA 0.244 4.593 4.350 -0.000 0.000 0.267 29 T C 1.129 175.824 174.700 -0.008 0.000 1.018 29 T CA 0.100 62.195 62.100 -0.009 0.000 0.903 29 T CB -0.046 68.827 68.868 0.009 0.000 1.067 29 T HN 0.051 nan 8.240 nan 0.000 0.549 30 L N 1.861 123.050 121.223 -0.056 0.000 2.353 30 L HA 0.122 4.462 4.340 -0.000 0.000 0.220 30 L C 1.909 178.812 176.870 0.054 0.000 1.133 30 L CA 1.308 56.116 54.840 -0.053 0.000 0.798 30 L CB -0.824 41.178 42.059 -0.096 0.000 0.922 30 L HN 0.383 nan 8.230 nan 0.000 0.445 31 N N -0.856 117.867 118.700 0.039 0.000 2.132 31 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 31 N C 1.570 177.112 175.510 0.054 0.000 1.038 31 N CA 1.157 54.230 53.050 0.039 0.000 0.846 31 N CB 0.036 38.536 38.487 0.021 0.000 1.012 31 N HN 0.353 nan 8.380 nan 0.000 0.429 32 K N 0.561 120.998 120.400 0.062 0.000 2.063 32 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 32 K C 1.838 178.493 176.600 0.091 0.000 1.048 32 K CA 1.140 57.465 56.287 0.064 0.000 0.928 32 K CB -0.341 32.200 32.500 0.068 0.000 0.713 32 K HN 0.144 nan 8.250 nan 0.000 0.442 33 F N 1.858 121.789 119.950 -0.031 0.000 2.095 33 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 33 F C 1.895 177.671 175.800 -0.041 0.000 1.104 33 F CA 1.352 59.326 58.000 -0.043 0.000 1.232 33 F CB -0.069 38.858 39.000 -0.122 0.000 0.987 33 F HN -0.110 nan 8.300 nan 0.000 0.475 34 I N -0.279 120.300 120.570 0.015 0.000 2.546 34 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 34 I C 2.358 178.424 176.117 -0.085 0.000 1.163 34 I CA 1.149 62.407 61.300 -0.069 0.000 1.457 34 I CB -0.505 37.507 38.000 0.021 0.000 1.092 34 I HN 0.239 nan 8.210 nan 0.000 0.434 35 E N 0.820 120.992 120.200 -0.048 0.000 2.051 35 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 35 E C 2.079 178.648 176.600 -0.052 0.000 0.991 35 E CA 1.083 57.460 56.400 -0.038 0.000 0.799 35 E CB 0.199 29.888 29.700 -0.019 0.000 0.748 35 E HN 0.353 nan 8.360 nan 0.000 0.449 36 E N 0.697 120.859 120.200 -0.063 0.000 2.038 36 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 36 E C 2.373 178.991 176.600 0.030 0.000 1.000 36 E CA 0.843 57.235 56.400 -0.013 0.000 0.803 36 E CB -0.500 29.192 29.700 -0.014 0.000 0.750 36 E HN 0.349 nan 8.360 nan 0.000 0.448 37 L N 0.852 121.987 121.223 -0.146 0.000 2.013 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 37 L C 2.550 179.418 176.870 -0.004 0.000 1.073 37 L CA 1.576 56.345 54.840 -0.118 0.000 0.753 37 L CB -0.542 41.349 42.059 -0.280 0.000 0.890 37 L HN 0.098 nan 8.230 nan 0.000 0.432 38 K N 0.173 120.552 120.400 -0.034 0.000 2.103 38 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 38 K C 2.159 178.752 176.600 -0.013 0.000 1.048 38 K CA 1.332 57.609 56.287 -0.016 0.000 0.930 38 K CB -0.114 32.370 32.500 -0.026 0.000 0.716 38 K HN 0.280 nan 8.250 nan 0.000 0.444 39 K N -0.030 120.350 120.400 -0.032 0.000 2.063 39 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 39 K C 1.644 178.157 176.600 -0.145 0.000 1.048 39 K CA 1.498 57.719 56.287 -0.111 0.000 0.928 39 K CB -0.127 32.262 32.500 -0.184 0.000 0.713 39 K HN 0.188 nan 8.250 nan 0.000 0.442 40 Y N 0.144 120.413 120.300 -0.051 0.000 2.529 40 Y HA 0.066 4.616 4.550 -0.000 0.000 0.290 40 Y C 1.201 177.088 175.900 -0.020 0.000 1.177 40 Y CA 0.515 58.596 58.100 -0.032 0.000 1.305 40 Y CB 0.300 38.739 38.460 -0.034 0.000 1.047 40 Y HN 0.243 nan 8.280 nan 0.000 0.522 41 G N 0.546 109.397 108.800 0.084 0.000 2.246 41 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 41 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 41 G C -0.251 174.680 174.900 0.052 0.000 1.055 41 G CA 0.165 45.296 45.100 0.053 0.000 0.851 41 G HN 0.129 nan 8.290 nan 0.000 0.500 42 V N 0.920 120.865 119.914 0.051 0.000 2.455 42 V HA 0.462 4.582 4.120 -0.000 0.000 0.273 42 V C 1.653 177.759 176.094 0.020 0.000 1.045 42 V CA 0.890 63.205 62.300 0.025 0.000 0.976 42 V CB 1.099 32.926 31.823 0.005 0.000 0.993 42 V HN 0.755 nan 8.190 nan 0.000 0.475 43 T N -0.189 114.369 114.554 0.006 0.000 2.990 43 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 43 T C 0.630 175.385 174.700 0.092 0.000 1.039 43 T CA 0.579 62.705 62.100 0.043 0.000 1.036 43 T CB 0.374 69.232 68.868 -0.016 0.000 0.994 43 T HN 0.764 nan 8.240 nan 0.000 0.489 44 T N -0.573 113.995 114.554 0.022 0.000 2.923 44 T HA 0.718 5.068 4.350 -0.000 0.000 0.311 44 T C -1.320 173.399 174.700 0.033 0.000 1.183 44 T CA -0.911 61.211 62.100 0.037 0.000 1.020 44 T CB 2.020 70.861 68.868 -0.045 0.000 1.165 44 T HN 0.352 nan 8.240 nan 0.000 0.482 45 I N 2.020 122.620 120.570 0.051 0.000 2.689 45 I HA 0.756 4.926 4.170 -0.000 0.000 0.299 45 I C -1.507 174.629 176.117 0.031 0.000 1.059 45 I CA -1.261 60.089 61.300 0.083 0.000 1.055 45 I CB 2.021 40.101 38.000 0.134 0.000 1.243 45 I HN 0.641 nan 8.210 nan 0.000 0.425 46 V N 7.279 127.231 119.914 0.065 0.000 2.378 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 46 V C -0.079 176.030 176.094 0.024 0.000 1.016 46 V CA -0.639 61.619 62.300 -0.070 0.000 0.840 46 V CB 1.493 33.290 31.823 -0.044 0.000 0.994 46 V HN 0.643 nan 8.190 nan 0.000 0.431 47 R N 3.755 124.239 120.500 -0.026 0.000 2.207 47 R HA 0.419 4.759 4.340 -0.000 0.000 0.334 47 R C 0.422 176.618 176.300 -0.173 0.000 1.013 47 R CA -0.147 55.934 56.100 -0.032 0.000 0.858 47 R CB 1.503 31.818 30.300 0.026 0.000 1.094 47 R HN 0.686 nan 8.270 nan 0.000 0.457 48 V N 1.491 121.230 119.914 -0.291 0.000 3.483 48 V HA 0.167 4.287 4.120 -0.000 0.000 0.301 48 V C 0.655 176.463 176.094 -0.476 0.000 1.389 48 V CA -0.332 61.746 62.300 -0.370 0.000 1.101 48 V CB -1.001 30.528 31.823 -0.489 0.000 0.971 48 V HN 0.730 nan 8.190 nan 0.000 0.434 49 C N 0.210 119.266 119.300 -0.408 0.000 2.857 49 C HA 0.741 5.201 4.460 -0.000 0.000 0.397 49 C C 0.331 175.177 174.990 -0.240 0.000 1.558 49 C CA -0.636 58.178 59.018 -0.341 0.000 1.694 49 C CB 1.599 29.131 27.740 -0.346 0.000 2.120 49 C HN 0.612 nan 8.230 nan 0.000 0.475 50 E N 1.722 121.811 120.200 -0.185 0.000 2.344 50 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 50 E C 0.286 176.793 176.600 -0.156 0.000 1.021 50 E CA 0.221 56.537 56.400 -0.139 0.000 0.887 50 E CB 0.490 30.129 29.700 -0.101 0.000 0.997 50 E HN 0.973 nan 8.360 nan 0.000 0.429 51 A N 3.083 125.804 122.820 -0.166 0.000 2.531 51 A HA 0.216 4.536 4.320 -0.000 0.000 0.236 51 A C 0.905 178.386 177.584 -0.171 0.000 1.062 51 A CA 0.585 52.486 52.037 -0.225 0.000 0.760 51 A CB -0.038 18.842 19.000 -0.200 0.000 0.995 51 A HN 0.860 nan 8.150 nan 0.000 0.501 52 T N -2.301 112.129 114.554 -0.206 0.000 3.328 52 T HA 0.357 4.706 4.350 -0.000 0.000 0.297 52 T C -0.338 174.372 174.700 0.017 0.000 0.882 52 T CA 0.550 62.611 62.100 -0.066 0.000 0.906 52 T CB -0.850 68.017 68.868 -0.002 0.000 1.210 52 T HN 1.524 nan 8.240 nan 0.000 0.631 53 Y N -0.993 119.261 120.300 -0.077 0.000 2.552 53 Y HA 0.772 5.322 4.550 -0.000 0.000 0.337 53 Y C -1.699 174.161 175.900 -0.066 0.000 1.094 53 Y CA -1.834 56.211 58.100 -0.091 0.000 1.028 53 Y CB 0.868 39.234 38.460 -0.156 0.000 1.321 53 Y HN -0.084 nan 8.280 nan 0.000 0.456 54 D N 2.094 122.576 120.400 0.138 0.000 2.325 54 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 54 D C 1.150 177.545 176.300 0.159 0.000 1.196 54 D CA 0.493 54.533 54.000 0.068 0.000 0.866 54 D CB 1.630 42.456 40.800 0.043 0.000 1.101 54 D HN 0.812 nan 8.370 nan 0.000 0.476 55 T N -0.198 114.409 114.554 0.088 0.000 3.051 55 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 55 T C 1.773 176.525 174.700 0.086 0.000 1.127 55 T CA 1.425 63.609 62.100 0.141 0.000 1.107 55 T CB -0.543 68.366 68.868 0.068 0.000 0.898 55 T HN 0.468 nan 8.240 nan 0.000 0.517 56 T N 1.658 116.243 114.554 0.052 0.000 2.720 56 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 56 T C 1.782 176.500 174.700 0.029 0.000 1.037 56 T CA 1.203 63.321 62.100 0.030 0.000 1.144 56 T CB -0.840 68.039 68.868 0.019 0.000 0.864 56 T HN 0.329 nan 8.240 nan 0.000 0.444 57 L N 1.128 122.376 121.223 0.043 0.000 2.046 57 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 57 L C 2.956 179.846 176.870 0.033 0.000 1.077 57 L CA 1.010 55.870 54.840 0.033 0.000 0.747 57 L CB -1.109 40.972 42.059 0.035 0.000 0.896 57 L HN 0.160 nan 8.230 nan 0.000 0.432 58 V N -0.621 119.327 119.914 0.057 0.000 2.307 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 58 V C 2.413 178.516 176.094 0.015 0.000 1.045 58 V CA 1.635 63.970 62.300 0.059 0.000 1.024 58 V CB -0.615 31.278 31.823 0.116 0.000 0.651 58 V HN 0.477 nan 8.190 nan 0.000 0.449 59 E N -0.011 120.190 120.200 0.002 0.000 2.204 59 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 59 E C 2.210 178.764 176.600 -0.077 0.000 0.990 59 E CA 0.882 57.246 56.400 -0.061 0.000 0.821 59 E CB -0.107 29.563 29.700 -0.050 0.000 0.750 59 E HN 0.522 nan 8.360 nan 0.000 0.477 60 K N 0.926 121.304 120.400 -0.036 0.000 2.148 60 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 60 K C 1.486 178.064 176.600 -0.036 0.000 1.050 60 K CA 0.867 57.134 56.287 -0.033 0.000 0.942 60 K CB 0.287 32.780 32.500 -0.013 0.000 0.724 60 K HN -0.078 nan 8.250 nan 0.000 0.446 61 E N -0.681 119.502 120.200 -0.029 0.000 2.511 61 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 61 E C 1.031 177.607 176.600 -0.040 0.000 1.066 61 E CA 0.839 57.224 56.400 -0.025 0.000 0.871 61 E CB 0.592 30.286 29.700 -0.010 0.000 0.863 61 E HN 0.598 nan 8.360 nan 0.000 0.520 62 G N 0.844 109.599 108.800 -0.075 0.000 2.201 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 62 G C 0.274 175.096 174.900 -0.131 0.000 0.994 62 G CA -0.152 44.886 45.100 -0.104 0.000 0.644 62 G HN 0.235 nan 8.290 nan 0.000 0.508 63 I N 2.468 122.984 120.570 -0.090 0.000 2.315 63 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 63 I C 0.426 176.508 176.117 -0.058 0.000 1.006 63 I CA -1.091 60.197 61.300 -0.019 0.000 1.265 63 I CB 0.683 38.694 38.000 0.018 0.000 1.387 63 I HN 0.055 nan 8.210 nan 0.000 0.475 64 H N 4.694 123.765 119.070 0.001 0.000 2.764 64 H HA 0.314 4.869 4.556 -0.000 0.000 0.341 64 H C -0.348 174.976 175.328 -0.007 0.000 1.072 64 H CA -0.195 55.853 56.048 -0.002 0.000 1.444 64 H CB 0.723 30.478 29.762 -0.011 0.000 1.458 64 H HN 0.242 nan 8.280 nan 0.000 0.572 65 V N 5.057 125.022 119.914 0.086 0.000 2.513 65 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 65 V C -0.130 175.939 176.094 -0.042 0.000 1.035 65 V CA -0.818 61.501 62.300 0.032 0.000 0.889 65 V CB 1.702 33.555 31.823 0.051 0.000 0.988 65 V HN 0.551 nan 8.190 nan 0.000 0.440 66 L N 3.405 124.521 121.223 -0.179 0.000 2.376 66 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 66 L C -0.846 175.736 176.870 -0.481 0.000 0.987 66 L CA -0.397 54.191 54.840 -0.421 0.000 0.828 66 L CB 2.007 43.545 42.059 -0.869 0.000 1.249 66 L HN 0.540 nan 8.230 nan 0.000 0.409 67 D N 3.694 123.938 120.400 -0.260 0.000 2.467 67 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 67 D C -1.077 175.318 176.300 0.159 0.000 1.103 67 D CA -0.148 53.795 54.000 -0.095 0.000 0.886 67 D CB 0.777 41.567 40.800 -0.016 0.000 1.025 67 D HN 0.304 nan 8.370 nan 0.000 0.514 68 W N 5.595 126.907 121.300 0.020 0.000 1.817 68 W HA 0.264 4.924 4.660 -0.000 0.000 0.289 68 W C -2.364 174.139 176.519 -0.027 0.000 0.841 68 W CA -2.257 55.111 57.345 0.038 0.000 2.216 68 W CB -0.082 29.439 29.460 0.101 0.000 2.396 68 W HN 0.203 nan 8.180 nan 0.000 0.421 69 P HA 0.399 nan 4.420 nan 0.000 0.278 69 P C -0.763 176.546 177.300 0.014 0.000 1.238 69 P CA 0.124 63.170 63.100 -0.090 0.000 0.794 69 P CB 1.346 32.984 31.700 -0.104 0.000 0.955 70 F N -1.296 118.646 119.950 -0.014 0.000 2.626 70 F HA 0.472 4.999 4.527 -0.000 0.000 0.311 70 F C -0.439 175.334 175.800 -0.046 0.000 1.088 70 F CA -1.616 56.366 58.000 -0.030 0.000 0.949 70 F CB 0.168 39.143 39.000 -0.041 0.000 1.322 70 F HN 0.061 nan 8.300 nan 0.000 0.461 71 D N 2.485 123.050 120.400 0.275 0.000 2.506 71 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 71 D C -0.113 176.301 176.300 0.190 0.000 1.143 71 D CA 0.814 54.905 54.000 0.151 0.000 0.871 71 D CB 0.616 41.472 40.800 0.093 0.000 1.190 71 D HN 0.721 nan 8.370 nan 0.000 0.459 72 D N 0.401 120.841 120.400 0.066 0.000 2.399 72 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 72 D C 1.227 177.575 176.300 0.079 0.000 1.133 72 D CA 0.261 54.293 54.000 0.053 0.000 0.890 72 D CB 1.257 42.056 40.800 -0.002 0.000 1.201 72 D HN 0.570 nan 8.370 nan 0.000 0.432 73 G N 1.713 110.570 108.800 0.094 0.000 2.507 73 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 73 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 73 G C 0.538 175.468 174.900 0.051 0.000 1.119 73 G CA 0.804 45.947 45.100 0.071 0.000 0.664 73 G HN 1.168 nan 8.290 nan 0.000 0.516 74 A N 1.630 124.478 122.820 0.046 0.000 2.407 74 A HA 0.667 4.987 4.320 -0.000 0.000 0.248 74 A C -1.737 175.727 177.584 -0.200 0.000 1.082 74 A CA -0.440 51.567 52.037 -0.050 0.000 0.785 74 A CB 0.277 19.258 19.000 -0.032 0.000 1.020 74 A HN 0.282 nan 8.150 nan 0.000 0.489 75 P HA 0.257 nan 4.420 nan 0.000 0.275 75 P C -2.373 174.379 177.300 -0.912 0.000 1.227 75 P CA -0.887 61.779 63.100 -0.723 0.000 0.781 75 P CB 0.203 31.394 31.700 -0.848 0.000 0.906 76 P HA 0.010 nan 4.420 nan 0.000 0.272 76 P C -0.115 176.843 177.300 -0.570 0.000 1.223 76 P CA -0.024 62.308 63.100 -1.281 0.000 0.784 76 P CB 0.460 31.559 31.700 -1.001 0.000 0.923 77 S N 1.716 117.208 115.700 -0.347 0.000 2.596 77 S HA 0.049 4.519 4.470 -0.000 0.000 0.260 77 S C 1.263 175.788 174.600 -0.125 0.000 1.336 77 S CA -0.340 57.749 58.200 -0.186 0.000 0.993 77 S CB -0.026 63.110 63.200 -0.106 0.000 0.923 77 S HN 0.403 nan 8.310 nan 0.000 0.567 78 N N 0.756 119.411 118.700 -0.075 0.000 2.216 78 N HA -0.129 4.610 4.740 -0.000 0.000 0.183 78 N C 1.817 177.309 175.510 -0.029 0.000 1.017 78 N CA 1.359 54.395 53.050 -0.023 0.000 0.861 78 N CB -0.623 37.858 38.487 -0.010 0.000 0.986 78 N HN 0.838 nan 8.380 nan 0.000 0.428 79 Q N 0.809 120.571 119.800 -0.063 0.000 2.084 79 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 79 Q C 2.103 178.008 176.000 -0.159 0.000 0.978 79 Q CA 0.913 56.657 55.803 -0.099 0.000 0.844 79 Q CB -0.011 28.660 28.738 -0.111 0.000 0.898 79 Q HN 0.307 nan 8.270 nan 0.000 0.426 80 I N -0.185 120.301 120.570 -0.140 0.000 2.099 80 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 80 I C 2.255 178.363 176.117 -0.014 0.000 1.066 80 I CA 1.158 62.376 61.300 -0.136 0.000 1.324 80 I CB -0.340 37.672 38.000 0.020 0.000 1.037 80 I HN 0.126 nan 8.210 nan 0.000 0.401 81 V N 0.949 120.890 119.914 0.045 0.000 2.282 81 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 81 V C 2.028 178.252 176.094 0.216 0.000 1.057 81 V CA 2.380 64.784 62.300 0.173 0.000 1.032 81 V CB -0.787 31.127 31.823 0.151 0.000 0.645 81 V HN 0.425 nan 8.190 nan 0.000 0.447 82 D N -0.215 120.243 120.400 0.097 0.000 2.123 82 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 82 D C 1.997 178.318 176.300 0.034 0.000 0.992 82 D CA 1.384 55.426 54.000 0.069 0.000 0.833 82 D CB -0.311 40.499 40.800 0.017 0.000 0.954 82 D HN 0.443 nan 8.370 nan 0.000 0.455 83 D N -0.347 119.997 120.400 -0.093 0.000 2.084 83 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 83 D C 1.949 178.292 176.300 0.072 0.000 0.990 83 D CA 0.572 54.438 54.000 -0.223 0.000 0.826 83 D CB -0.478 39.787 40.800 -0.892 0.000 0.971 83 D HN 0.399 nan 8.370 nan 0.000 0.453 84 W N 2.071 123.398 121.300 0.044 0.000 2.342 84 W HA -0.164 4.496 4.660 -0.000 0.000 0.297 84 W C 1.651 178.343 176.519 0.289 0.000 1.213 84 W CA 0.746 58.352 57.345 0.435 0.000 1.251 84 W CB -0.374 29.335 29.460 0.415 0.000 1.136 84 W HN -0.026 nan 8.180 nan 0.000 0.526 85 L N 1.007 122.298 121.223 0.114 0.000 2.156 85 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 85 L C 2.702 179.563 176.870 -0.014 0.000 1.095 85 L CA 1.350 56.175 54.840 -0.025 0.000 0.770 85 L CB -0.905 41.241 42.059 0.145 0.000 0.914 85 L HN -0.158 nan 8.230 nan 0.000 0.439 86 S N 0.242 115.966 115.700 0.040 0.000 2.383 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 86 S C 1.810 176.421 174.600 0.019 0.000 1.026 86 S CA 0.918 59.140 58.200 0.036 0.000 0.981 86 S CB -0.274 62.956 63.200 0.049 0.000 0.818 86 S HN 0.227 nan 8.310 nan 0.000 0.472 87 L N 2.428 123.679 121.223 0.047 0.000 1.955 87 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 87 L C 2.236 179.024 176.870 -0.136 0.000 1.072 87 L CA 1.753 56.600 54.840 0.012 0.000 0.755 87 L CB -1.062 41.078 42.059 0.136 0.000 0.888 87 L HN 0.131 nan 8.230 nan 0.000 0.432 88 V N 0.323 120.098 119.914 -0.231 0.000 2.231 88 V HA -0.423 3.697 4.120 -0.000 0.000 0.250 88 V C 2.665 178.756 176.094 -0.004 0.000 1.058 88 V CA 2.467 64.668 62.300 -0.165 0.000 1.022 88 V CB -0.910 30.849 31.823 -0.107 0.000 0.640 88 V HN 0.631 nan 8.190 nan 0.000 0.445 89 K N -0.149 120.259 120.400 0.013 0.000 2.049 89 K HA -0.269 4.051 4.320 -0.000 0.000 0.219 89 K C 1.941 178.561 176.600 0.032 0.000 1.056 89 K CA 2.718 59.032 56.287 0.045 0.000 0.946 89 K CB -0.335 32.183 32.500 0.030 0.000 0.723 89 K HN 0.542 nan 8.250 nan 0.000 0.453 90 I N -0.222 120.342 120.570 -0.011 0.000 2.339 90 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 90 I C 2.440 178.519 176.117 -0.064 0.000 1.096 90 I CA 0.574 61.860 61.300 -0.023 0.000 1.408 90 I CB -0.334 37.651 38.000 -0.025 0.000 1.092 90 I HN 0.088 nan 8.210 nan 0.000 0.423 91 K N 1.768 122.076 120.400 -0.152 0.000 2.015 91 K HA -0.207 4.113 4.320 -0.000 0.000 0.220 91 K C 1.899 178.363 176.600 -0.227 0.000 1.055 91 K CA 2.181 58.308 56.287 -0.266 0.000 0.951 91 K CB -0.659 31.555 32.500 -0.477 0.000 0.725 91 K HN 0.193 nan 8.250 nan 0.000 0.449 92 F N -0.309 119.584 119.950 -0.094 0.000 2.408 92 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 92 F C 2.441 178.200 175.800 -0.069 0.000 1.090 92 F CA 0.884 58.826 58.000 -0.097 0.000 1.427 92 F CB -0.040 38.888 39.000 -0.121 0.000 1.070 92 F HN 0.079 nan 8.300 nan 0.000 0.549 93 R N 0.380 120.940 120.500 0.100 0.000 2.066 93 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 93 R C 2.094 178.406 176.300 0.021 0.000 1.122 93 R CA 1.020 57.151 56.100 0.050 0.000 0.974 93 R CB -0.055 30.264 30.300 0.031 0.000 0.871 93 R HN -0.028 nan 8.270 nan 0.000 0.435 94 E N 0.707 120.905 120.200 -0.003 0.000 2.158 94 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 94 E C -0.166 176.425 176.600 -0.016 0.000 0.982 94 E CA 0.911 57.301 56.400 -0.017 0.000 0.823 94 E CB 0.363 30.041 29.700 -0.037 0.000 0.766 94 E HN 0.461 nan 8.360 nan 0.000 0.468 95 E N 1.696 121.885 120.200 -0.017 0.000 3.406 95 E HA 0.186 4.536 4.350 -0.000 0.000 0.210 95 E C -2.460 174.164 176.600 0.040 0.000 1.167 95 E CA -1.756 54.639 56.400 -0.009 0.000 1.132 95 E CB 0.947 30.619 29.700 -0.047 0.000 1.309 95 E HN 0.027 nan 8.360 nan 0.000 0.424 96 P HA -0.073 nan 4.420 nan 0.000 0.261 96 P C 0.893 178.226 177.300 0.056 0.000 1.183 96 P CA 1.082 64.218 63.100 0.060 0.000 0.761 96 P CB 1.061 32.777 31.700 0.026 0.000 0.785 97 G N 1.779 110.624 108.800 0.074 0.000 2.195 97 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 97 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 97 G C 0.466 175.420 174.900 0.089 0.000 0.984 97 G CA -0.002 45.132 45.100 0.056 0.000 0.633 97 G HN 0.906 nan 8.290 nan 0.000 0.525 98 C N -0.596 118.778 119.300 0.124 0.000 2.713 98 C HA 0.797 5.257 4.460 -0.000 0.000 0.330 98 C C 1.270 176.358 174.990 0.164 0.000 1.416 98 C CA -0.463 58.610 59.018 0.091 0.000 2.351 98 C CB 0.943 28.681 27.740 -0.004 0.000 2.388 98 C HN 1.464 nan 8.230 nan 0.000 0.729 99 C N 1.618 120.962 119.300 0.074 0.000 2.608 99 C HA 0.709 5.169 4.460 -0.000 0.000 0.325 99 C C -0.587 174.393 174.990 -0.018 0.000 1.147 99 C CA -0.608 58.461 59.018 0.085 0.000 1.359 99 C CB -0.289 27.520 27.740 0.116 0.000 1.912 99 C HN 0.886 nan 8.230 nan 0.000 0.466 100 I N 5.213 125.755 120.570 -0.047 0.000 2.359 100 I HA 0.544 4.714 4.170 -0.000 0.000 0.294 100 I C 0.698 176.936 176.117 0.201 0.000 0.987 100 I CA -0.072 61.234 61.300 0.011 0.000 1.225 100 I CB 1.641 39.617 38.000 -0.040 0.000 1.366 100 I HN 0.861 nan 8.210 nan 0.000 0.466 101 A N 6.742 129.660 122.820 0.164 0.000 2.301 101 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 101 A C -0.463 177.281 177.584 0.266 0.000 1.182 101 A CA -0.459 51.688 52.037 0.182 0.000 0.826 101 A CB 1.038 20.091 19.000 0.089 0.000 1.134 101 A HN 0.580 nan 8.150 nan 0.000 0.501 102 V N 1.242 121.323 119.914 0.277 0.000 2.789 102 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 102 V C -0.640 175.593 176.094 0.231 0.000 1.073 102 V CA -0.566 61.876 62.300 0.236 0.000 0.921 102 V CB 1.645 33.578 31.823 0.184 0.000 1.009 102 V HN 1.282 nan 8.190 nan 0.000 0.426 103 H N 2.309 121.408 119.070 0.048 0.000 3.046 103 H HA 0.801 5.357 4.556 -0.000 0.000 0.363 103 H C -1.041 174.269 175.328 -0.030 0.000 1.203 103 H CA 0.254 56.326 56.048 0.040 0.000 1.169 103 H CB 1.979 31.812 29.762 0.118 0.000 1.851 103 H HN 1.052 nan 8.280 nan 0.000 0.546 104 S N 1.788 117.299 115.700 -0.316 0.000 3.255 104 S HA 0.455 4.925 4.470 -0.000 0.000 0.305 104 S C 0.522 174.995 174.600 -0.211 0.000 1.067 104 S CA 0.040 58.010 58.200 -0.382 0.000 0.966 104 S CB 1.042 64.097 63.200 -0.242 0.000 1.366 104 S HN 0.274 nan 8.310 nan 0.000 0.717 105 V N 0.993 120.823 119.914 -0.139 0.000 2.283 105 V HA 0.249 4.368 4.120 -0.000 0.000 0.239 105 V C 2.719 178.808 176.094 -0.009 0.000 1.035 105 V CA 1.789 64.055 62.300 -0.058 0.000 1.018 105 V CB -1.112 30.671 31.823 -0.066 0.000 0.658 105 V HN 0.951 nan 8.190 nan 0.000 0.459 106 A N -0.985 121.822 122.820 -0.022 0.000 2.220 106 A HA 0.446 4.766 4.320 -0.000 0.000 0.211 106 A C 1.843 179.424 177.584 -0.004 0.000 1.176 106 A CA 0.921 52.957 52.037 -0.002 0.000 0.834 106 A CB -0.059 18.933 19.000 -0.013 0.000 0.868 106 A HN 1.281 nan 8.150 nan 0.000 0.488 107 G N -0.586 108.197 108.800 -0.028 0.000 2.198 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 107 G C 0.494 175.340 174.900 -0.089 0.000 1.025 107 G CA 0.670 45.746 45.100 -0.040 0.000 0.769 107 G HN 0.548 nan 8.290 nan 0.000 0.507 108 L N -1.137 120.025 121.223 -0.102 0.000 2.766 108 L HA 0.464 4.804 4.340 -0.000 0.000 0.242 108 L C 1.954 178.709 176.870 -0.193 0.000 1.136 108 L CA 0.671 55.423 54.840 -0.148 0.000 0.933 108 L CB 0.404 42.411 42.059 -0.086 0.000 1.241 108 L HN 0.357 nan 8.230 nan 0.000 0.522 109 G N -0.480 108.237 108.800 -0.137 0.000 2.524 109 G HA2 0.079 4.039 3.960 -0.000 0.000 0.172 109 G HA3 0.079 4.039 3.960 -0.000 0.000 0.172 109 G C 1.111 176.005 174.900 -0.011 0.000 1.636 109 G CA -0.146 44.914 45.100 -0.066 0.000 0.732 109 G HN -0.105 nan 8.290 nan 0.000 0.753 110 R N 0.801 121.306 120.500 0.008 0.000 2.133 110 R HA -0.141 4.199 4.340 -0.000 0.000 0.245 110 R C 2.881 179.155 176.300 -0.044 0.000 1.137 110 R CA 1.970 58.093 56.100 0.038 0.000 0.947 110 R CB -0.568 29.576 30.300 -0.259 0.000 0.865 110 R HN 0.361 nan 8.270 nan 0.000 0.437 111 A N 1.593 124.331 122.820 -0.137 0.000 1.841 111 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 111 A C -0.421 177.080 177.584 -0.137 0.000 1.199 111 A CA 1.459 53.404 52.037 -0.153 0.000 0.621 111 A CB -1.691 17.248 19.000 -0.103 0.000 0.835 111 A HN 0.234 nan 8.150 nan 0.000 0.445 112 P HA -0.135 nan 4.420 nan 0.000 0.218 112 P C 1.568 178.886 177.300 0.029 0.000 1.146 112 P CA 1.624 64.623 63.100 -0.168 0.000 0.820 112 P CB -0.280 31.116 31.700 -0.506 0.000 0.778 113 V N -0.386 119.589 119.914 0.102 0.000 2.307 113 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 113 V C 2.699 178.804 176.094 0.018 0.000 1.045 113 V CA 1.667 64.116 62.300 0.248 0.000 1.024 113 V CB -1.210 30.778 31.823 0.276 0.000 0.651 113 V HN -0.011 nan 8.190 nan 0.000 0.449 114 L N -0.602 120.489 121.223 -0.220 0.000 2.093 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 114 L C 2.385 179.150 176.870 -0.175 0.000 1.085 114 L CA 1.284 55.751 54.840 -0.622 0.000 0.755 114 L CB -0.869 40.183 42.059 -1.679 0.000 0.904 114 L HN 0.118 nan 8.230 nan 0.000 0.435 115 V N -0.040 119.790 119.914 -0.141 0.000 2.332 115 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 115 V C 2.743 178.866 176.094 0.048 0.000 1.055 115 V CA 1.778 64.021 62.300 -0.096 0.000 1.038 115 V CB -1.135 30.624 31.823 -0.106 0.000 0.651 115 V HN 0.504 nan 8.190 nan 0.000 0.450 116 A N 0.135 123.029 122.820 0.124 0.000 1.865 116 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 116 A C 2.192 179.833 177.584 0.094 0.000 1.191 116 A CA 2.090 54.219 52.037 0.153 0.000 0.623 116 A CB -0.663 18.451 19.000 0.191 0.000 0.826 116 A HN 0.498 nan 8.150 nan 0.000 0.444 117 L N -0.832 120.416 121.223 0.042 0.000 2.043 117 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 117 L C 3.106 180.100 176.870 0.207 0.000 1.075 117 L CA 1.420 56.261 54.840 0.002 0.000 0.752 117 L CB -1.007 41.033 42.059 -0.033 0.000 0.891 117 L HN 0.490 nan 8.230 nan 0.000 0.432 118 A N 0.649 123.666 122.820 0.328 0.000 1.865 118 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 118 A C 2.283 180.019 177.584 0.253 0.000 1.191 118 A CA 1.625 53.836 52.037 0.290 0.000 0.623 118 A CB -0.827 18.320 19.000 0.245 0.000 0.826 118 A HN 0.357 nan 8.150 nan 0.000 0.444 119 L N -0.559 120.805 121.223 0.234 0.000 2.013 119 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 119 L C 2.569 179.556 176.870 0.195 0.000 1.073 119 L CA 1.651 56.633 54.840 0.237 0.000 0.753 119 L CB -0.690 41.468 42.059 0.165 0.000 0.890 119 L HN 0.397 nan 8.230 nan 0.000 0.432 120 I N -0.578 120.091 120.570 0.164 0.000 2.226 120 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 120 I C 2.538 178.770 176.117 0.192 0.000 1.100 120 I CA 1.037 62.438 61.300 0.167 0.000 1.374 120 I CB -0.368 37.751 38.000 0.199 0.000 1.057 120 I HN 0.287 nan 8.210 nan 0.000 0.413 121 E N 0.853 121.185 120.200 0.220 0.000 2.265 121 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 121 E C 2.150 178.841 176.600 0.152 0.000 0.996 121 E CA 1.118 57.636 56.400 0.197 0.000 0.832 121 E CB -0.331 29.492 29.700 0.207 0.000 0.756 121 E HN 0.560 nan 8.360 nan 0.000 0.491 122 G N 0.375 109.280 108.800 0.175 0.000 2.744 122 G HA2 0.195 4.155 3.960 -0.000 0.000 0.211 122 G HA3 0.195 4.155 3.960 -0.000 0.000 0.211 122 G C 0.743 175.739 174.900 0.161 0.000 1.143 122 G CA 0.580 45.772 45.100 0.154 0.000 0.788 122 G HN 0.496 nan 8.290 nan 0.000 0.534 126 Y N 1.932 122.213 120.300 -0.032 0.000 2.132 126 Y HA -0.326 4.224 4.550 -0.000 0.000 0.280 126 Y C 1.318 177.173 175.900 -0.075 0.000 1.193 126 Y CA 2.324 60.388 58.100 -0.061 0.000 1.157 126 Y CB -0.378 38.036 38.460 -0.077 0.000 0.966 126 Y HN 0.677 nan 8.280 nan 0.000 0.511 127 E N 0.225 119.857 120.200 -0.947 0.000 2.204 127 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 127 E C 1.443 177.878 176.600 -0.276 0.000 0.989 127 E CA 1.422 57.392 56.400 -0.717 0.000 0.824 127 E CB -0.423 28.858 29.700 -0.699 0.000 0.756 127 E HN 0.627 nan 8.360 nan 0.000 0.477 128 D N 0.302 120.574 120.400 -0.212 0.000 2.137 128 D HA 0.032 4.672 4.640 -0.000 0.000 0.202 128 D C 1.856 178.131 176.300 -0.042 0.000 0.970 128 D CA 1.461 55.388 54.000 -0.123 0.000 0.837 128 D CB -0.204 40.498 40.800 -0.164 0.000 0.981 128 D HN 0.239 nan 8.370 nan 0.000 0.475 129 A N 0.156 122.960 122.820 -0.026 0.000 1.930 129 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 129 A C 2.321 180.012 177.584 0.177 0.000 1.175 129 A CA 0.945 53.031 52.037 0.081 0.000 0.627 129 A CB -0.646 18.400 19.000 0.077 0.000 0.815 129 A HN 0.127 nan 8.150 nan 0.000 0.443 130 V N 0.185 120.154 119.914 0.092 0.000 2.261 130 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 130 V C 2.742 178.958 176.094 0.203 0.000 1.047 130 V CA 2.071 64.455 62.300 0.141 0.000 1.015 130 V CB -0.792 31.032 31.823 0.002 0.000 0.642 130 V HN 0.561 nan 8.190 nan 0.000 0.446 131 Q N -1.033 118.840 119.800 0.121 0.000 2.079 131 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 131 Q C 2.130 178.221 176.000 0.151 0.000 0.974 131 Q CA 1.564 57.434 55.803 0.113 0.000 0.840 131 Q CB -0.624 28.154 28.738 0.066 0.000 0.898 131 Q HN 0.620 nan 8.270 nan 0.000 0.430 132 F N 1.178 121.137 119.950 0.015 0.000 2.202 132 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 132 F C 1.989 177.821 175.800 0.053 0.000 1.082 132 F CA 1.017 59.023 58.000 0.011 0.000 1.313 132 F CB -0.035 38.948 39.000 -0.028 0.000 1.024 132 F HN -0.033 nan 8.300 nan 0.000 0.495 133 I N -0.866 119.817 120.570 0.189 0.000 2.585 133 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 133 I C 2.260 178.401 176.117 0.039 0.000 1.129 133 I CA 0.534 61.900 61.300 0.109 0.000 1.455 133 I CB -0.381 37.756 38.000 0.229 0.000 1.111 133 I HN -0.102 nan 8.210 nan 0.000 0.433 134 R N 0.505 121.062 120.500 0.094 0.000 2.189 134 R HA -0.189 4.151 4.340 -0.000 0.000 0.223 134 R C 2.154 178.453 176.300 -0.001 0.000 1.092 134 R CA 0.851 56.982 56.100 0.051 0.000 0.989 134 R CB -0.230 30.131 30.300 0.102 0.000 0.876 134 R HN 0.279 nan 8.270 nan 0.000 0.457 135 Q N 1.373 121.155 119.800 -0.029 0.000 2.124 135 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 135 Q C 1.384 177.335 176.000 -0.082 0.000 0.977 135 Q CA 1.751 57.514 55.803 -0.067 0.000 0.850 135 Q CB 0.161 28.822 28.738 -0.127 0.000 0.901 135 Q HN -0.028 nan 8.270 nan 0.000 0.429 136 K N -0.864 119.476 120.400 -0.099 0.000 2.166 136 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 136 K C 0.041 176.609 176.600 -0.053 0.000 1.052 136 K CA 0.438 56.676 56.287 -0.081 0.000 0.969 136 K CB 0.490 32.933 32.500 -0.094 0.000 0.761 136 K HN -0.077 nan 8.250 nan 0.000 0.459 137 R N 0.355 120.824 120.500 -0.052 0.000 2.422 137 R HA 0.279 4.619 4.340 -0.000 0.000 0.307 137 R C 0.294 176.567 176.300 -0.044 0.000 1.004 137 R CA -0.438 55.630 56.100 -0.053 0.000 0.882 137 R CB 0.483 30.736 30.300 -0.078 0.000 1.164 137 R HN -0.038 nan 8.270 nan 0.000 0.489 138 R N 2.748 123.231 120.500 -0.028 0.000 2.474 138 R HA -0.188 4.152 4.340 -0.000 0.000 0.204 138 R C 0.347 176.643 176.300 -0.007 0.000 1.005 138 R CA 2.618 58.710 56.100 -0.013 0.000 0.764 138 R CB -0.779 29.515 30.300 -0.010 0.000 0.800 138 R HN 0.741 nan 8.270 nan 0.000 0.419 139 G N -1.421 107.372 108.800 -0.012 0.000 3.343 139 G HA2 0.431 4.390 3.960 -0.000 0.000 0.279 139 G HA3 0.431 4.390 3.960 -0.000 0.000 0.279 139 G C 0.074 174.947 174.900 -0.046 0.000 0.919 139 G CA 0.189 45.288 45.100 -0.001 0.000 1.812 139 G HN 0.620 nan 8.290 nan 0.000 0.584 140 A N 1.165 123.927 122.820 -0.097 0.000 2.276 140 A HA 0.641 4.961 4.320 -0.000 0.000 0.212 140 A C 0.032 177.247 177.584 -0.615 0.000 1.230 140 A CA 0.018 51.852 52.037 -0.338 0.000 0.844 140 A CB -0.205 18.541 19.000 -0.422 0.000 0.860 140 A HN 0.463 nan 8.150 nan 0.000 0.486 141 F N -0.574 119.395 119.950 0.032 0.000 2.650 141 F HA 0.320 4.847 4.527 -0.000 0.000 0.310 141 F C -0.355 175.467 175.800 0.037 0.000 1.112 141 F CA -1.182 56.841 58.000 0.039 0.000 0.986 141 F CB 1.573 40.603 39.000 0.050 0.000 1.285 141 F HN 0.208 nan 8.300 nan 0.000 0.440 142 N N 0.116 118.979 118.700 0.271 0.000 2.471 142 N HA 0.334 5.074 4.740 -0.000 0.000 0.288 142 N C 0.246 175.836 175.510 0.133 0.000 1.220 142 N CA -0.628 52.515 53.050 0.155 0.000 0.893 142 N CB 1.389 39.941 38.487 0.108 0.000 1.256 142 N HN 0.463 nan 8.380 nan 0.000 0.534 143 S N 0.500 116.252 115.700 0.087 0.000 2.378 143 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 143 S C 1.424 176.055 174.600 0.052 0.000 1.052 143 S CA 1.476 59.713 58.200 0.061 0.000 1.084 143 S CB -0.312 62.915 63.200 0.045 0.000 0.950 143 S HN 0.624 nan 8.310 nan 0.000 0.440 144 K N 0.764 121.199 120.400 0.058 0.000 2.002 144 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 144 K C 2.548 179.196 176.600 0.080 0.000 1.048 144 K CA 1.366 57.685 56.287 0.054 0.000 0.930 144 K CB -0.279 32.248 32.500 0.044 0.000 0.714 144 K HN 0.422 nan 8.250 nan 0.000 0.438 145 Q N 0.850 120.722 119.800 0.120 0.000 2.096 145 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 145 Q C 2.247 178.271 176.000 0.040 0.000 0.982 145 Q CA 1.224 57.131 55.803 0.173 0.000 0.850 145 Q CB -0.168 28.757 28.738 0.311 0.000 0.901 145 Q HN 0.270 nan 8.270 nan 0.000 0.422 146 L N 0.039 121.256 121.223 -0.010 0.000 1.989 146 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 146 L C 2.326 179.102 176.870 -0.156 0.000 1.071 146 L CA 0.868 55.628 54.840 -0.133 0.000 0.749 146 L CB -0.340 41.701 42.059 -0.030 0.000 0.890 146 L HN 0.284 nan 8.230 nan 0.000 0.431 147 L N -1.026 120.155 121.223 -0.069 0.000 2.013 147 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 147 L C 2.426 179.245 176.870 -0.086 0.000 1.073 147 L CA 1.940 56.732 54.840 -0.079 0.000 0.753 147 L CB -0.803 41.248 42.059 -0.014 0.000 0.890 147 L HN 0.316 nan 8.230 nan 0.000 0.432 148 Y N -0.568 119.658 120.300 -0.123 0.000 2.181 148 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 148 Y C 2.145 177.973 175.900 -0.120 0.000 1.146 148 Y CA 1.739 59.778 58.100 -0.102 0.000 1.164 148 Y CB -0.496 37.914 38.460 -0.083 0.000 0.982 148 Y HN 0.190 nan 8.280 nan 0.000 0.515 149 L N 0.161 121.041 121.223 -0.571 0.000 2.141 149 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 149 L C 2.593 179.092 176.870 -0.617 0.000 1.094 149 L CA 1.767 56.220 54.840 -0.645 0.000 0.763 149 L CB -0.551 41.223 42.059 -0.476 0.000 0.908 149 L HN 0.295 nan 8.230 nan 0.000 0.437 150 E N 0.625 120.365 120.200 -0.766 0.000 2.077 150 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 150 E C 1.982 178.275 176.600 -0.512 0.000 0.989 150 E CA 1.262 57.020 56.400 -1.069 0.000 0.800 150 E CB 0.179 29.424 29.700 -0.758 0.000 0.746 150 E HN 0.373 nan 8.360 nan 0.000 0.452 151 K N -0.451 119.770 120.400 -0.298 0.000 2.365 151 K HA -0.064 4.256 4.320 -0.000 0.000 0.197 151 K C 0.206 176.738 176.600 -0.115 0.000 1.042 151 K CA -0.191 56.007 56.287 -0.148 0.000 0.987 151 K CB -0.013 32.456 32.500 -0.052 0.000 0.779 151 K HN 0.133 nan 8.250 nan 0.000 0.484 152 Y N 2.456 122.565 120.300 -0.318 0.000 2.712 152 Y HA -0.089 4.461 4.550 -0.000 0.000 0.333 152 Y C -0.194 175.624 175.900 -0.138 0.000 1.225 152 Y CA 0.182 58.121 58.100 -0.269 0.000 1.499 152 Y CB 0.425 38.596 38.460 -0.482 0.000 1.288 152 Y HN -0.175 nan 8.280 nan 0.000 0.575 153 R N 7.725 127.713 120.500 -0.854 0.000 2.502 153 R HA 0.394 4.734 4.340 -0.000 0.000 0.300 153 R C -2.517 173.302 176.300 -0.801 0.000 0.984 153 R CA -1.828 53.905 56.100 -0.611 0.000 0.882 153 R CB 1.434 31.557 30.300 -0.296 0.000 1.180 153 R HN 0.604 nan 8.270 nan 0.000 0.444 154 P HA 0.412 nan 4.420 nan 0.000 0.297 154 P C -0.568 176.665 177.300 -0.113 0.000 1.307 154 P CA -0.560 62.391 63.100 -0.249 0.000 0.773 154 P CB 1.446 33.148 31.700 0.003 0.000 1.265 155 K N 0.000 120.385 120.400 -0.025 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 155 K CB 0.000 32.501 32.500 0.001 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543