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 1jw0_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPEV RQVLPVSGAD VVAHAHRLXN FLYVASPGRT DATA SEQUENCE LG 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.003 176.000 0.005 0.000 1.003 7 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 7 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 8 A N 1.941 124.765 122.820 0.007 0.000 2.303 8 A HA 0.768 5.088 4.320 0.001 0.000 0.317 8 A C -2.157 175.432 177.584 0.010 0.000 1.149 8 A CA -0.988 51.053 52.037 0.008 0.000 0.822 8 A CB -0.164 18.841 19.000 0.008 0.000 1.131 8 A HN 0.337 nan 8.150 nan 0.000 0.493 9 P HA 0.209 nan 4.420 nan 0.000 0.269 9 P C 0.020 177.330 177.300 0.018 0.000 1.217 9 P CA -0.147 62.961 63.100 0.014 0.000 0.783 9 P CB 0.185 31.894 31.700 0.015 0.000 0.898 10 I N -1.402 119.181 120.570 0.021 0.000 2.752 10 I HA 0.317 4.488 4.170 0.001 0.000 0.287 10 I C 0.404 176.541 176.117 0.034 0.000 1.188 10 I CA -1.004 60.311 61.300 0.026 0.000 1.427 10 I CB 0.157 38.174 38.000 0.027 0.000 1.365 10 I HN 0.299 nan 8.210 nan 0.000 0.585 11 A N 4.988 127.830 122.820 0.036 0.000 2.587 11 A HA 0.381 4.701 4.320 0.001 0.000 0.235 11 A C 0.741 178.363 177.584 0.065 0.000 1.044 11 A CA 0.333 52.396 52.037 0.042 0.000 0.754 11 A CB -0.399 18.625 19.000 0.040 0.000 0.968 11 A HN 1.185 nan 8.150 nan 0.000 0.509 12 A N 1.982 124.839 122.820 0.062 0.000 2.313 12 A HA 0.502 4.822 4.320 0.001 0.000 0.261 12 A C -0.143 177.522 177.584 0.136 0.000 1.090 12 A CA -0.203 51.889 52.037 0.092 0.000 0.807 12 A CB 0.073 19.112 19.000 0.064 0.000 1.055 12 A HN 1.137 nan 8.150 nan 0.000 0.492 13 Y N 0.783 121.113 120.300 0.050 0.000 2.304 13 Y HA 0.406 4.956 4.550 0.000 0.000 0.328 13 Y C -0.052 175.888 175.900 0.066 0.000 1.123 13 Y CA -0.451 57.687 58.100 0.064 0.000 1.218 13 Y CB 1.036 39.564 38.460 0.114 0.000 1.207 13 Y HN 0.425 nan 8.280 nan 0.000 0.495 14 K N 8.392 128.389 120.400 -0.671 0.000 2.419 14 K HA 0.282 4.603 4.320 0.001 0.000 0.244 14 K C -2.784 173.400 176.600 -0.694 0.000 1.045 14 K CA -1.987 54.022 56.287 -0.463 0.000 1.004 14 K CB 0.569 32.901 32.500 -0.279 0.000 1.376 14 K HN 0.532 nan 8.250 nan 0.000 0.460 15 P HA 0.151 nan 4.420 nan 0.000 0.267 15 P C -0.046 177.204 177.300 -0.085 0.000 1.209 15 P CA -0.104 62.924 63.100 -0.120 0.000 0.763 15 P CB 0.779 32.635 31.700 0.260 0.000 0.816 16 R N 1.190 121.650 120.500 -0.068 0.000 2.393 16 R HA 0.193 4.533 4.340 0.001 0.000 0.244 16 R C 0.355 176.654 176.300 -0.002 0.000 0.920 16 R CA 0.065 56.140 56.100 -0.041 0.000 1.076 16 R CB 0.275 30.544 30.300 -0.052 0.000 1.119 16 R HN 0.671 nan 8.270 nan 0.000 0.524 17 S N -0.761 114.955 115.700 0.028 0.000 2.552 17 S HA 0.294 4.764 4.470 0.001 0.000 0.272 17 S C -1.445 173.194 174.600 0.066 0.000 1.150 17 S CA -1.269 56.950 58.200 0.032 0.000 0.849 17 S CB 1.309 64.520 63.200 0.017 0.000 1.113 17 S HN -0.039 nan 8.310 nan 0.000 0.458 18 N N 2.661 121.394 118.700 0.054 0.000 2.422 18 N HA 0.429 5.169 4.740 0.001 0.000 0.264 18 N C -0.322 175.228 175.510 0.066 0.000 1.063 18 N CA -0.153 52.944 53.050 0.077 0.000 0.959 18 N CB 0.821 39.337 38.487 0.049 0.000 1.087 18 N HN 0.865 nan 8.380 nan 0.000 0.483 19 E N 1.219 121.485 120.200 0.110 0.000 2.401 19 E HA 0.413 4.763 4.350 0.001 0.000 0.280 19 E C -1.425 175.259 176.600 0.139 0.000 1.039 19 E CA -0.722 55.730 56.400 0.088 0.000 0.814 19 E CB 1.117 30.855 29.700 0.064 0.000 1.275 19 E HN 0.270 nan 8.360 nan 0.000 0.448 20 I N 2.324 122.945 120.570 0.086 0.000 2.362 20 I HA 0.282 4.452 4.170 0.001 0.000 0.289 20 I C -0.537 175.626 176.117 0.076 0.000 0.994 20 I CA -0.935 60.370 61.300 0.008 0.000 1.158 20 I CB 1.313 39.222 38.000 -0.152 0.000 1.315 20 I HN 0.378 nan 8.210 nan 0.000 0.451 21 L N 6.214 127.516 121.223 0.130 0.000 2.283 21 L HA 0.332 4.672 4.340 0.001 0.000 0.281 21 L C -1.107 175.908 176.870 0.243 0.000 1.033 21 L CA -0.509 54.457 54.840 0.210 0.000 0.848 21 L CB 0.419 42.598 42.059 0.200 0.000 1.226 21 L HN 0.513 nan 8.230 nan 0.000 0.429 22 W N 2.863 124.280 121.300 0.195 0.000 2.316 22 W HA 0.231 4.892 4.660 0.001 0.000 0.311 22 W C 0.726 177.351 176.519 0.176 0.000 1.217 22 W CA -0.389 57.063 57.345 0.178 0.000 1.199 22 W CB 0.655 30.188 29.460 0.122 0.000 1.202 22 W HN 0.452 nan 8.180 nan 0.000 0.528 23 D N 0.713 121.373 120.400 0.432 0.000 2.466 23 D HA 0.203 4.844 4.640 0.001 0.000 0.262 23 D C 1.510 177.946 176.300 0.226 0.000 1.177 23 D CA -0.472 53.715 54.000 0.311 0.000 1.035 23 D CB 0.324 41.335 40.800 0.351 0.000 1.105 23 D HN 0.507 nan 8.370 nan 0.000 0.551 24 G N -1.322 107.550 108.800 0.121 0.000 2.527 24 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 24 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 24 G C 0.722 175.488 174.900 -0.224 0.000 1.117 24 G CA 0.570 45.625 45.100 -0.075 0.000 0.759 24 G HN 0.517 nan 8.290 nan 0.000 0.556 25 Y N -0.539 119.829 120.300 0.115 0.000 2.555 25 Y HA 0.378 4.928 4.550 0.000 0.000 0.259 25 Y C 1.833 177.807 175.900 0.123 0.000 1.179 25 Y CA -0.127 58.031 58.100 0.096 0.000 1.230 25 Y CB 0.721 39.231 38.460 0.083 0.000 1.146 25 Y HN 0.207 nan 8.280 nan 0.000 0.526 26 G N 0.360 109.326 108.800 0.277 0.000 2.136 26 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 26 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 26 G C -0.257 174.918 174.900 0.457 0.000 0.989 26 G CA 0.156 45.465 45.100 0.347 0.000 0.682 26 G HN 0.106 nan 8.290 nan 0.000 0.522 27 V N 3.166 123.273 119.914 0.321 0.000 2.408 27 V HA 0.414 4.535 4.120 0.001 0.000 0.267 27 V C -1.215 174.819 176.094 -0.100 0.000 1.047 27 V CA -1.143 61.215 62.300 0.096 0.000 0.937 27 V CB 1.376 33.211 31.823 0.019 0.000 0.999 27 V HN 0.287 nan 8.190 nan 0.000 0.472 28 P HA 0.255 nan 4.420 nan 0.000 0.286 28 P C -0.842 176.065 177.300 -0.655 0.000 1.269 28 P CA -0.304 62.314 63.100 -0.803 0.000 0.787 28 P CB 0.729 31.707 31.700 -1.203 0.000 0.920 29 H N 3.945 122.816 119.070 -0.332 0.000 2.683 29 H HA 0.305 4.861 4.556 0.001 0.000 0.270 29 H C 0.095 175.241 175.328 -0.303 0.000 1.201 29 H CA -0.579 55.309 56.048 -0.267 0.000 1.277 29 H CB 0.218 29.948 29.762 -0.055 0.000 1.400 29 H HN 0.303 nan 8.280 nan 0.000 0.504 30 I N 3.763 124.146 120.570 -0.312 0.000 2.379 30 I HA 0.019 4.190 4.170 0.001 0.000 0.290 30 I C -0.261 175.689 176.117 -0.278 0.000 1.063 30 I CA 0.019 61.193 61.300 -0.210 0.000 1.351 30 I CB -0.099 37.799 38.000 -0.170 0.000 1.410 30 I HN 0.303 nan 8.210 nan 0.000 0.505 31 Y N 4.712 125.019 120.300 0.012 0.000 2.328 31 Y HA 0.720 5.270 4.550 0.001 0.000 0.337 31 Y C 0.700 176.639 175.900 0.065 0.000 0.966 31 Y CA -0.756 57.381 58.100 0.061 0.000 1.136 31 Y CB 1.936 40.457 38.460 0.102 0.000 1.170 31 Y HN 0.607 nan 8.280 nan 0.000 0.470 32 G N 0.434 109.345 108.800 0.186 0.000 2.519 32 G HA2 0.447 4.407 3.960 0.001 0.000 0.307 32 G HA3 0.447 4.407 3.960 0.001 0.000 0.307 32 G C 0.281 175.253 174.900 0.121 0.000 1.266 32 G CA -0.876 44.310 45.100 0.144 0.000 0.970 32 G HN 0.647 nan 8.290 nan 0.000 0.481 33 V N -1.809 118.157 119.914 0.087 0.000 3.380 33 V HA 0.243 4.363 4.120 0.001 0.000 0.268 33 V C 0.264 176.391 176.094 0.056 0.000 1.168 33 V CA 1.240 63.574 62.300 0.056 0.000 1.156 33 V CB -1.544 30.298 31.823 0.032 0.000 0.785 33 V HN 0.758 nan 8.190 nan 0.000 0.487 34 D N -3.030 117.417 120.400 0.079 0.000 2.692 34 D HA 0.624 5.264 4.640 0.001 0.000 0.290 34 D C 0.690 177.071 176.300 0.135 0.000 1.281 34 D CA -0.055 53.997 54.000 0.086 0.000 0.804 34 D CB 1.111 41.948 40.800 0.062 0.000 1.331 34 D HN 0.086 nan 8.370 nan 0.000 0.432 35 A N -0.196 122.715 122.820 0.151 0.000 1.859 35 A HA -0.013 4.307 4.320 0.001 0.000 0.217 35 A C -0.615 177.163 177.584 0.323 0.000 1.198 35 A CA 2.257 54.446 52.037 0.254 0.000 0.629 35 A CB -1.944 17.169 19.000 0.189 0.000 0.830 35 A HN 0.621 nan 8.150 nan 0.000 0.446 36 P HA -0.126 nan 4.420 nan 0.000 0.216 36 P C 1.740 179.203 177.300 0.270 0.000 1.153 36 P CA 1.890 65.090 63.100 0.167 0.000 0.858 36 P CB -0.139 31.605 31.700 0.073 0.000 0.789 37 S N -0.608 115.212 115.700 0.199 0.000 2.356 37 S HA -0.166 4.304 4.470 0.001 0.000 0.223 37 S C 2.060 176.828 174.600 0.280 0.000 1.032 37 S CA 1.472 59.785 58.200 0.188 0.000 1.005 37 S CB -1.113 62.151 63.200 0.108 0.000 0.867 37 S HN 0.153 nan 8.310 nan 0.000 0.449 38 A N 0.645 123.622 122.820 0.260 0.000 1.902 38 A HA -0.016 4.304 4.320 0.001 0.000 0.217 38 A C 1.841 179.572 177.584 0.245 0.000 1.181 38 A CA 1.263 53.411 52.037 0.187 0.000 0.623 38 A CB -0.840 18.213 19.000 0.089 0.000 0.818 38 A HN 0.459 nan 8.150 nan 0.000 0.443 39 F N -1.779 118.324 119.950 0.256 0.000 2.186 39 F HA -0.116 4.411 4.527 0.001 0.000 0.299 39 F C 2.172 178.236 175.800 0.441 0.000 1.090 39 F CA 1.494 59.728 58.000 0.389 0.000 1.307 39 F CB -0.725 38.456 39.000 0.301 0.000 1.019 39 F HN 0.453 nan 8.300 nan 0.000 0.489 40 Y N 0.533 121.069 120.300 0.393 0.000 2.145 40 Y HA -0.106 4.444 4.550 0.001 0.000 0.286 40 Y C 2.490 178.531 175.900 0.235 0.000 1.145 40 Y CA 1.610 59.869 58.100 0.265 0.000 1.148 40 Y CB -0.921 37.658 38.460 0.199 0.000 0.981 40 Y HN -0.002 nan 8.280 nan 0.000 0.507 41 G N -0.926 108.084 108.800 0.350 0.000 2.418 41 G HA2 -0.344 3.617 3.960 0.001 0.000 0.217 41 G HA3 -0.344 3.617 3.960 0.001 0.000 0.217 41 G C 1.715 176.731 174.900 0.193 0.000 1.158 41 G CA 0.954 46.173 45.100 0.198 0.000 0.771 41 G HN 0.647 nan 8.290 nan 0.000 0.545 42 Y N 1.355 121.689 120.300 0.057 0.000 2.181 42 Y HA -0.093 4.458 4.550 0.001 0.000 0.288 42 Y C 2.876 178.778 175.900 0.003 0.000 1.146 42 Y CA 0.802 58.938 58.100 0.059 0.000 1.164 42 Y CB -0.046 38.488 38.460 0.122 0.000 0.982 42 Y HN 0.237 nan 8.280 nan 0.000 0.515 43 G N 0.126 108.815 108.800 -0.185 0.000 2.422 43 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 43 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 43 G C 1.391 176.033 174.900 -0.430 0.000 1.140 43 G CA 0.556 45.122 45.100 -0.890 0.000 0.775 43 G HN 0.658 nan 8.290 nan 0.000 0.545 44 W N 1.836 122.902 121.300 -0.389 0.000 2.379 44 W HA 0.009 4.670 4.660 0.001 0.000 0.307 44 W C 2.446 178.848 176.519 -0.195 0.000 1.200 44 W CA 1.823 59.016 57.345 -0.254 0.000 1.297 44 W CB -0.609 28.750 29.460 -0.169 0.000 1.140 44 W HN 0.305 nan 8.180 nan 0.000 0.507 45 A N 1.023 123.999 122.820 0.260 0.000 1.883 45 A HA -0.290 4.030 4.320 0.001 0.000 0.217 45 A C 1.992 179.605 177.584 0.049 0.000 1.186 45 A CA 2.130 54.319 52.037 0.254 0.000 0.624 45 A CB -1.151 17.866 19.000 0.027 0.000 0.822 45 A HN 0.535 nan 8.150 nan 0.000 0.444 46 Q N -0.944 118.799 119.800 -0.095 0.000 2.124 46 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 46 Q C 2.400 178.248 176.000 -0.253 0.000 0.977 46 Q CA 1.306 57.032 55.803 -0.128 0.000 0.850 46 Q CB -0.348 28.271 28.738 -0.198 0.000 0.901 46 Q HN 0.709 nan 8.270 nan 0.000 0.429 47 A N 1.101 123.647 122.820 -0.456 0.000 1.930 47 A HA -0.189 4.131 4.320 0.001 0.000 0.217 47 A C 2.017 179.035 177.584 -0.943 0.000 1.175 47 A CA 1.458 53.133 52.037 -0.603 0.000 0.627 47 A CB -0.346 18.287 19.000 -0.612 0.000 0.815 47 A HN 0.159 nan 8.150 nan 0.000 0.443 48 R N 0.556 120.325 120.500 -1.218 0.000 2.073 48 R HA -0.045 4.295 4.340 0.001 0.000 0.234 48 R C 1.884 177.922 176.300 -0.437 0.000 1.134 48 R CA 2.574 58.043 56.100 -1.052 0.000 0.952 48 R CB -0.703 29.290 30.300 -0.511 0.000 0.850 48 R HN 0.381 nan 8.270 nan 0.000 0.433 49 S N -0.828 114.700 115.700 -0.286 0.000 2.486 49 S HA 0.109 4.580 4.470 0.001 0.000 0.220 49 S C 0.359 174.561 174.600 -0.663 0.000 1.011 49 S CA 0.342 58.326 58.200 -0.360 0.000 0.921 49 S CB 0.162 63.245 63.200 -0.194 0.000 0.785 49 S HN 0.468 nan 8.310 nan 0.000 0.517 50 H N -0.634 118.351 119.070 -0.142 0.000 3.109 50 H HA 0.258 4.815 4.556 0.001 0.000 0.248 50 H C 1.691 176.913 175.328 -0.177 0.000 1.177 50 H CA 0.203 56.174 56.048 -0.129 0.000 0.977 50 H CB -0.104 29.598 29.762 -0.099 0.000 2.165 50 H HN 0.355 nan 8.280 nan 0.000 0.693 51 G N 1.384 110.093 108.800 -0.151 0.000 2.556 51 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 51 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 51 G C 1.311 176.132 174.900 -0.131 0.000 1.156 51 G CA 1.342 46.339 45.100 -0.171 0.000 0.766 51 G HN 0.260 nan 8.290 nan 0.000 0.583 52 D N 0.766 121.108 120.400 -0.098 0.000 2.092 52 D HA -0.095 4.546 4.640 0.001 0.000 0.193 52 D C 2.433 178.663 176.300 -0.117 0.000 0.994 52 D CA 0.985 54.928 54.000 -0.095 0.000 0.828 52 D CB -0.329 40.422 40.800 -0.081 0.000 0.963 52 D HN 0.188 nan 8.370 nan 0.000 0.450 53 N N 0.333 118.975 118.700 -0.097 0.000 2.244 53 N HA -0.038 4.703 4.740 0.001 0.000 0.183 53 N C 2.095 177.509 175.510 -0.159 0.000 1.016 53 N CA 0.262 53.246 53.050 -0.109 0.000 0.866 53 N CB -0.057 38.395 38.487 -0.058 0.000 0.980 53 N HN 0.291 nan 8.380 nan 0.000 0.430 54 I N 1.006 121.449 120.570 -0.211 0.000 2.179 54 I HA -0.225 3.946 4.170 0.001 0.000 0.242 54 I C 2.125 177.962 176.117 -0.466 0.000 1.088 54 I CA 0.854 61.911 61.300 -0.406 0.000 1.357 54 I CB -0.215 37.508 38.000 -0.462 0.000 1.051 54 I HN 0.049 nan 8.210 nan 0.000 0.409 55 L N 0.261 121.310 121.223 -0.290 0.000 2.042 55 L HA -0.244 4.097 4.340 0.001 0.000 0.210 55 L C 2.787 179.701 176.870 0.073 0.000 1.076 55 L CA 1.413 56.184 54.840 -0.113 0.000 0.749 55 L CB -0.570 41.459 42.059 -0.052 0.000 0.893 55 L HN 0.254 nan 8.230 nan 0.000 0.432 56 R N 0.505 120.988 120.500 -0.028 0.000 2.073 56 R HA -0.164 4.176 4.340 0.001 0.000 0.234 56 R C 2.345 178.711 176.300 0.110 0.000 1.134 56 R CA 1.378 57.417 56.100 -0.101 0.000 0.952 56 R CB -0.231 29.819 30.300 -0.416 0.000 0.850 56 R HN 0.253 nan 8.270 nan 0.000 0.433 57 L N -0.367 120.883 121.223 0.045 0.000 2.017 57 L HA -0.213 4.127 4.340 0.001 0.000 0.208 57 L C 2.380 179.436 176.870 0.310 0.000 1.073 57 L CA 1.153 56.072 54.840 0.132 0.000 0.745 57 L CB -0.624 41.395 42.059 -0.068 0.000 0.894 57 L HN 0.249 nan 8.230 nan 0.000 0.432 58 Y N 0.556 120.886 120.300 0.049 0.000 2.207 58 Y HA -0.180 4.371 4.550 0.001 0.000 0.287 58 Y C 2.550 178.576 175.900 0.209 0.000 1.156 58 Y CA 0.948 59.118 58.100 0.116 0.000 1.182 58 Y CB -1.425 37.089 38.460 0.091 0.000 0.979 58 Y HN 0.127 nan 8.280 nan 0.000 0.521 59 G N -0.433 108.670 108.800 0.505 0.000 2.440 59 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 59 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 59 G C 1.597 176.709 174.900 0.353 0.000 1.154 59 G CA 0.932 46.358 45.100 0.544 0.000 0.767 59 G HN 0.420 nan 8.290 nan 0.000 0.552 60 E N 0.564 121.030 120.200 0.443 0.000 2.077 60 E HA -0.051 4.300 4.350 0.001 0.000 0.193 60 E C 2.914 179.632 176.600 0.197 0.000 0.989 60 E CA 0.710 57.309 56.400 0.333 0.000 0.800 60 E CB -0.203 29.724 29.700 0.378 0.000 0.746 60 E HN 0.409 nan 8.360 nan 0.000 0.452 61 A N 1.369 124.320 122.820 0.217 0.000 2.076 61 A HA -0.170 4.150 4.320 0.001 0.000 0.220 61 A C 1.952 179.562 177.584 0.042 0.000 1.160 61 A CA 1.055 53.173 52.037 0.135 0.000 0.653 61 A CB -0.345 18.760 19.000 0.175 0.000 0.801 61 A HN 0.081 nan 8.150 nan 0.000 0.455 62 R N -1.526 118.999 120.500 0.041 0.000 2.307 62 R HA 0.144 4.484 4.340 0.001 0.000 0.199 62 R C 1.285 177.535 176.300 -0.085 0.000 1.000 62 R CA 0.532 56.615 56.100 -0.028 0.000 1.023 62 R CB -0.144 30.143 30.300 -0.021 0.000 0.908 62 R HN 0.686 nan 8.270 nan 0.000 0.473 63 G N 1.351 110.110 108.800 -0.068 0.000 2.147 63 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 63 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 63 G C 0.584 175.379 174.900 -0.175 0.000 1.005 63 G CA 0.132 45.177 45.100 -0.092 0.000 0.713 63 G HN 0.185 nan 8.290 nan 0.000 0.515 64 K N 0.295 120.516 120.400 -0.299 0.000 2.372 64 K HA 0.237 4.558 4.320 0.001 0.000 0.200 64 K C 2.345 178.531 176.600 -0.689 0.000 1.022 64 K CA 0.594 56.476 56.287 -0.675 0.000 1.125 64 K CB 0.291 32.009 32.500 -1.304 0.000 0.855 64 K HN 0.374 nan 8.250 nan 0.000 0.524 65 G N 1.958 110.630 108.800 -0.213 0.000 2.491 65 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 65 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 65 G C 1.604 176.511 174.900 0.012 0.000 1.180 65 G CA 1.318 46.460 45.100 0.070 0.000 0.774 65 G HN 0.355 nan 8.290 nan 0.000 0.562 66 A N 0.297 123.125 122.820 0.013 0.000 1.933 66 A HA -0.018 4.303 4.320 0.001 0.000 0.218 66 A C 2.172 179.706 177.584 -0.083 0.000 1.175 66 A CA 2.060 54.114 52.037 0.029 0.000 0.628 66 A CB -0.401 18.612 19.000 0.021 0.000 0.814 66 A HN 0.524 nan 8.150 nan 0.000 0.444 67 E N -1.124 118.936 120.200 -0.233 0.000 2.028 67 E HA -0.172 4.178 4.350 0.001 0.000 0.190 67 E C 1.825 178.281 176.600 -0.239 0.000 0.984 67 E CA 1.171 57.422 56.400 -0.249 0.000 0.800 67 E CB -0.264 29.224 29.700 -0.353 0.000 0.758 67 E HN 0.814 nan 8.360 nan 0.000 0.448 68 Y N -1.661 118.273 120.300 -0.610 0.000 2.200 68 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 68 Y C 1.457 176.725 175.900 -1.053 0.000 1.137 68 Y CA 0.096 57.552 58.100 -1.073 0.000 1.163 68 Y CB 0.157 37.361 38.460 -2.093 0.000 0.988 68 Y HN 0.278 nan 8.280 nan 0.000 0.518 69 W N -0.024 121.249 121.300 -0.044 0.000 2.518 69 W HA 0.466 5.127 4.660 0.001 0.000 0.352 69 W C 0.762 177.292 176.519 0.019 0.000 0.952 69 W CA 0.410 57.676 57.345 -0.132 0.000 1.624 69 W CB -0.250 28.877 29.460 -0.555 0.000 1.135 69 W HN 0.177 nan 8.180 nan 0.000 0.540 70 G N 1.737 110.636 108.800 0.164 0.000 2.642 70 G HA2 -0.304 3.657 3.960 0.001 0.000 0.231 70 G HA3 -0.304 3.657 3.960 0.001 0.000 0.231 70 G C -1.358 173.685 174.900 0.238 0.000 1.338 70 G CA -0.223 44.980 45.100 0.172 0.000 0.883 70 G HN -0.097 nan 8.290 nan 0.000 0.570 71 P HA -0.156 nan 4.420 nan 0.000 0.222 71 P C 1.256 178.639 177.300 0.138 0.000 1.159 71 P CA 2.198 65.376 63.100 0.130 0.000 0.920 71 P CB -0.142 31.614 31.700 0.092 0.000 0.793 72 D N -2.815 117.685 120.400 0.167 0.000 2.351 72 D HA -0.148 4.492 4.640 0.001 0.000 0.216 72 D C 1.060 177.290 176.300 -0.117 0.000 0.968 72 D CA 1.209 55.220 54.000 0.019 0.000 0.899 72 D CB -0.426 40.360 40.800 -0.023 0.000 0.907 72 D HN 0.396 nan 8.370 nan 0.000 0.514 73 Y N -0.068 120.302 120.300 0.116 0.000 2.481 73 Y HA 0.178 4.728 4.550 0.001 0.000 0.247 73 Y C 1.985 177.946 175.900 0.102 0.000 1.151 73 Y CA -0.486 57.698 58.100 0.139 0.000 1.238 73 Y CB 0.268 38.885 38.460 0.261 0.000 1.179 73 Y HN -0.098 nan 8.280 nan 0.000 0.524 74 E N 0.633 120.945 120.200 0.185 0.000 2.106 74 E HA -0.221 4.130 4.350 0.001 0.000 0.192 74 E C 1.601 178.256 176.600 0.093 0.000 0.984 74 E CA 1.329 57.800 56.400 0.118 0.000 0.806 74 E CB 0.169 29.920 29.700 0.085 0.000 0.750 74 E HN 0.548 nan 8.360 nan 0.000 0.458 75 Q N -0.336 119.506 119.800 0.069 0.000 2.050 75 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 75 Q C 2.243 178.311 176.000 0.112 0.000 0.980 75 Q CA 2.076 57.916 55.803 0.061 0.000 0.840 75 Q CB -0.070 28.672 28.738 0.006 0.000 0.898 75 Q HN 0.269 nan 8.270 nan 0.000 0.424 76 T N 0.279 114.900 114.554 0.113 0.000 2.746 76 T HA -0.137 4.214 4.350 0.001 0.000 0.267 76 T C 1.921 176.741 174.700 0.200 0.000 1.039 76 T CA 1.644 63.853 62.100 0.181 0.000 1.142 76 T CB -0.375 68.590 68.868 0.161 0.000 0.866 76 T HN 0.324 nan 8.240 nan 0.000 0.444 77 T N 1.850 116.492 114.554 0.147 0.000 2.684 77 T HA -0.097 4.253 4.350 0.001 0.000 0.267 77 T C 2.159 176.893 174.700 0.057 0.000 1.036 77 T CA 1.103 63.253 62.100 0.083 0.000 1.148 77 T CB -0.536 68.365 68.868 0.054 0.000 0.863 77 T HN 0.156 nan 8.240 nan 0.000 0.436 78 V N 0.718 120.684 119.914 0.087 0.000 2.343 78 V HA -0.158 3.962 4.120 0.001 0.000 0.247 78 V C 2.007 178.168 176.094 0.111 0.000 1.051 78 V CA 1.435 63.781 62.300 0.076 0.000 1.036 78 V CB -0.678 31.200 31.823 0.091 0.000 0.654 78 V HN 0.681 nan 8.190 nan 0.000 0.451 79 W N 0.328 121.608 121.300 -0.034 0.000 2.358 79 W HA -0.157 4.503 4.660 0.001 0.000 0.303 79 W C 2.017 178.465 176.519 -0.117 0.000 1.208 79 W CA 1.460 58.780 57.345 -0.041 0.000 1.274 79 W CB -0.072 29.383 29.460 -0.009 0.000 1.138 79 W HN 0.239 nan 8.180 nan 0.000 0.515 80 L N 0.281 121.408 121.223 -0.161 0.000 2.131 80 L HA -0.194 4.147 4.340 0.001 0.000 0.206 80 L C 2.591 179.241 176.870 -0.366 0.000 1.087 80 L CA 0.621 55.226 54.840 -0.391 0.000 0.767 80 L CB -0.927 41.021 42.059 -0.185 0.000 0.917 80 L HN -0.009 nan 8.230 nan 0.000 0.441 81 L N -0.688 120.409 121.223 -0.210 0.000 2.044 81 L HA -0.148 4.192 4.340 0.001 0.000 0.205 81 L C 2.604 179.353 176.870 -0.202 0.000 1.075 81 L CA 1.394 56.127 54.840 -0.178 0.000 0.747 81 L CB -0.856 41.140 42.059 -0.106 0.000 0.903 81 L HN 0.217 nan 8.230 nan 0.000 0.435 82 T N -0.356 114.084 114.554 -0.190 0.000 2.849 82 T HA -0.129 4.221 4.350 0.001 0.000 0.270 82 T C 1.406 175.949 174.700 -0.261 0.000 1.066 82 T CA 1.107 63.103 62.100 -0.174 0.000 1.130 82 T CB -0.205 68.597 68.868 -0.110 0.000 0.864 82 T HN 0.267 nan 8.240 nan 0.000 0.481 83 N N 0.397 118.827 118.700 -0.450 0.000 2.268 83 N HA 0.166 4.907 4.740 0.001 0.000 0.204 83 N C 1.234 176.473 175.510 -0.452 0.000 1.124 83 N CA 0.339 53.073 53.050 -0.527 0.000 0.838 83 N CB 0.368 38.251 38.487 -1.007 0.000 0.994 83 N HN 0.477 nan 8.380 nan 0.000 0.489 84 G N 0.929 109.529 108.800 -0.333 0.000 2.361 84 G HA2 -0.290 3.671 3.960 0.001 0.000 0.294 84 G HA3 -0.290 3.671 3.960 0.001 0.000 0.294 84 G C 1.162 175.896 174.900 -0.277 0.000 1.004 84 G CA 0.645 45.596 45.100 -0.247 0.000 0.870 84 G HN 0.235 nan 8.290 nan 0.000 0.510 85 V N 1.376 121.049 119.914 -0.402 0.000 2.295 85 V HA -0.145 3.976 4.120 0.001 0.000 0.246 85 V C 1.153 177.141 176.094 -0.178 0.000 1.049 85 V CA 2.569 64.667 62.300 -0.336 0.000 1.024 85 V CB -0.732 30.753 31.823 -0.562 0.000 0.648 85 V HN 0.518 nan 8.190 nan 0.000 0.447 86 P HA -0.194 nan 4.420 nan 0.000 0.218 86 P C 1.526 178.760 177.300 -0.110 0.000 1.149 86 P CA 1.605 64.636 63.100 -0.115 0.000 0.817 86 P CB 0.143 31.780 31.700 -0.105 0.000 0.785 87 E N 0.214 120.341 120.200 -0.122 0.000 2.076 87 E HA -0.152 4.199 4.350 0.001 0.000 0.190 87 E C 2.422 178.949 176.600 -0.121 0.000 0.979 87 E CA 0.384 56.726 56.400 -0.098 0.000 0.807 87 E CB -0.150 29.498 29.700 -0.086 0.000 0.761 87 E HN -0.023 nan 8.360 nan 0.000 0.454 88 R N 0.061 120.440 120.500 -0.202 0.000 2.152 88 R HA -0.093 4.248 4.340 0.001 0.000 0.232 88 R C 2.092 178.109 176.300 -0.472 0.000 1.117 88 R CA 1.100 56.990 56.100 -0.349 0.000 0.981 88 R CB -0.156 29.837 30.300 -0.511 0.000 0.870 88 R HN 0.173 nan 8.270 nan 0.000 0.451 89 A N 0.521 123.148 122.820 -0.323 0.000 1.930 89 A HA -0.156 4.165 4.320 0.001 0.000 0.217 89 A C 1.964 179.559 177.584 0.019 0.000 1.175 89 A CA 0.971 52.902 52.037 -0.176 0.000 0.627 89 A CB -0.282 18.672 19.000 -0.076 0.000 0.815 89 A HN 0.314 nan 8.150 nan 0.000 0.443 90 Q N -0.084 119.718 119.800 0.003 0.000 2.050 90 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 90 Q C 2.182 178.281 176.000 0.164 0.000 0.980 90 Q CA 1.966 57.819 55.803 0.084 0.000 0.840 90 Q CB -0.552 28.205 28.738 0.032 0.000 0.898 90 Q HN 0.841 nan 8.270 nan 0.000 0.424 91 Q N -0.785 119.078 119.800 0.106 0.000 2.020 91 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 91 Q C 1.970 178.137 176.000 0.279 0.000 0.982 91 Q CA 1.408 57.306 55.803 0.158 0.000 0.838 91 Q CB -0.253 28.561 28.738 0.126 0.000 0.899 91 Q HN 0.377 nan 8.270 nan 0.000 0.423 92 W N -0.089 121.219 121.300 0.013 0.000 2.321 92 W HA -0.226 4.435 4.660 0.001 0.000 0.306 92 W C 2.206 178.757 176.519 0.054 0.000 1.217 92 W CA 0.874 58.223 57.345 0.006 0.000 1.257 92 W CB -1.201 28.242 29.460 -0.027 0.000 1.145 92 W HN 0.275 nan 8.180 nan 0.000 0.509 93 Y N 0.932 121.373 120.300 0.236 0.000 2.145 93 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 93 Y C 2.404 178.369 175.900 0.109 0.000 1.145 93 Y CA 2.685 60.874 58.100 0.150 0.000 1.148 93 Y CB -0.951 37.570 38.460 0.102 0.000 0.981 93 Y HN -0.116 nan 8.280 nan 0.000 0.507 94 A N 0.079 122.932 122.820 0.055 0.000 2.019 94 A HA -0.201 4.119 4.320 0.001 0.000 0.219 94 A C 1.940 179.484 177.584 -0.067 0.000 1.164 94 A CA 1.712 53.723 52.037 -0.043 0.000 0.644 94 A CB -0.612 18.435 19.000 0.080 0.000 0.805 94 A HN 0.717 nan 8.150 nan 0.000 0.449 95 Q N -0.074 119.720 119.800 -0.011 0.000 2.403 95 Q HA 0.051 4.392 4.340 0.001 0.000 0.203 95 Q C -0.011 175.947 176.000 -0.071 0.000 0.932 95 Q CA -0.068 55.716 55.803 -0.032 0.000 0.945 95 Q CB 0.131 28.861 28.738 -0.012 0.000 1.045 95 Q HN 0.590 nan 8.270 nan 0.000 0.511 96 Q N 1.219 120.964 119.800 -0.091 0.000 2.417 96 Q HA 0.099 4.440 4.340 0.001 0.000 0.241 96 Q C 0.239 176.201 176.000 -0.063 0.000 1.008 96 Q CA 0.063 55.828 55.803 -0.062 0.000 0.901 96 Q CB 0.927 29.640 28.738 -0.042 0.000 1.259 96 Q HN 0.217 nan 8.270 nan 0.000 0.489 97 S N 0.738 116.424 115.700 -0.023 0.000 2.576 97 S HA 0.140 4.610 4.470 0.001 0.000 0.276 97 S C -1.831 172.761 174.600 -0.015 0.000 1.339 97 S CA -1.068 57.118 58.200 -0.022 0.000 1.039 97 S CB 0.678 63.871 63.200 -0.012 0.000 0.902 97 S HN 0.300 nan 8.310 nan 0.000 0.516 98 P HA -0.160 nan 4.420 nan 0.000 0.216 98 P C 0.950 178.237 177.300 -0.022 0.000 1.157 98 P CA 1.417 64.496 63.100 -0.035 0.000 0.880 98 P CB -0.007 31.679 31.700 -0.025 0.000 0.791 99 D N -1.479 118.922 120.400 0.003 0.000 2.092 99 D HA -0.182 4.459 4.640 0.001 0.000 0.193 99 D C 1.818 178.119 176.300 0.002 0.000 0.994 99 D CA 1.196 55.202 54.000 0.010 0.000 0.828 99 D CB -0.922 39.900 40.800 0.036 0.000 0.963 99 D HN 0.124 nan 8.370 nan 0.000 0.450 100 F N 1.531 121.411 119.950 -0.118 0.000 2.186 100 F HA -0.064 4.463 4.527 0.001 0.000 0.299 100 F C 2.470 178.179 175.800 -0.151 0.000 1.090 100 F CA 0.957 58.863 58.000 -0.157 0.000 1.307 100 F CB -0.098 38.832 39.000 -0.117 0.000 1.019 100 F HN -0.221 nan 8.300 nan 0.000 0.489 101 R N 0.170 120.621 120.500 -0.082 0.000 2.120 101 R HA -0.146 4.194 4.340 0.001 0.000 0.234 101 R C 2.229 178.457 176.300 -0.121 0.000 1.123 101 R CA 1.228 57.237 56.100 -0.152 0.000 0.975 101 R CB -0.453 29.704 30.300 -0.238 0.000 0.866 101 R HN 0.305 nan 8.270 nan 0.000 0.446 102 A N 0.943 123.687 122.820 -0.127 0.000 1.930 102 A HA -0.134 4.186 4.320 0.001 0.000 0.217 102 A C 1.668 179.155 177.584 -0.161 0.000 1.175 102 A CA 1.418 53.402 52.037 -0.088 0.000 0.627 102 A CB -0.423 18.539 19.000 -0.064 0.000 0.815 102 A HN 0.395 nan 8.150 nan 0.000 0.443 103 N N 0.172 118.623 118.700 -0.416 0.000 2.188 103 N HA -0.050 4.690 4.740 0.001 0.000 0.184 103 N C 1.633 176.865 175.510 -0.465 0.000 1.018 103 N CA 1.148 53.755 53.050 -0.739 0.000 0.858 103 N CB -0.419 37.009 38.487 -1.765 0.000 0.989 103 N HN 0.503 nan 8.380 nan 0.000 0.426 104 L N 0.920 121.899 121.223 -0.406 0.000 2.056 104 L HA -0.115 4.225 4.340 0.001 0.000 0.207 104 L C 1.621 178.592 176.870 0.167 0.000 1.078 104 L CA 0.972 55.770 54.840 -0.071 0.000 0.749 104 L CB -0.316 41.730 42.059 -0.021 0.000 0.901 104 L HN -0.005 nan 8.230 nan 0.000 0.433 105 D N 0.380 120.867 120.400 0.144 0.000 2.144 105 D HA -0.154 4.487 4.640 0.001 0.000 0.199 105 D C 2.229 178.660 176.300 0.218 0.000 0.984 105 D CA 1.484 55.597 54.000 0.189 0.000 0.834 105 D CB -0.014 40.885 40.800 0.165 0.000 0.955 105 D HN 0.314 nan 8.370 nan 0.000 0.465 106 A N 0.408 123.358 122.820 0.217 0.000 1.898 106 A HA -0.154 4.167 4.320 0.001 0.000 0.216 106 A C 2.084 179.926 177.584 0.430 0.000 1.181 106 A CA 0.842 53.077 52.037 0.329 0.000 0.620 106 A CB -0.930 18.250 19.000 0.300 0.000 0.819 106 A HN 0.217 nan 8.150 nan 0.000 0.442 107 F N 0.987 121.100 119.950 0.271 0.000 2.102 107 F HA -0.092 4.436 4.527 0.001 0.000 0.298 107 F C 2.540 178.451 175.800 0.184 0.000 1.105 107 F CA 1.354 59.511 58.000 0.263 0.000 1.239 107 F CB -0.425 38.750 39.000 0.292 0.000 0.991 107 F HN 0.241 nan 8.300 nan 0.000 0.474 108 A N 0.183 123.183 122.820 0.301 0.000 1.933 108 A HA -0.033 4.287 4.320 0.001 0.000 0.218 108 A C 2.365 180.013 177.584 0.106 0.000 1.175 108 A CA 1.611 53.757 52.037 0.182 0.000 0.628 108 A CB -1.519 17.608 19.000 0.212 0.000 0.814 108 A HN 0.494 nan 8.150 nan 0.000 0.444 109 A N -0.444 122.487 122.820 0.184 0.000 1.933 109 A HA 0.132 4.452 4.320 0.001 0.000 0.218 109 A C 2.364 180.052 177.584 0.173 0.000 1.175 109 A CA 1.839 54.025 52.037 0.248 0.000 0.628 109 A CB -1.269 17.958 19.000 0.379 0.000 0.814 109 A HN 0.695 nan 8.150 nan 0.000 0.444 110 G N -0.006 108.740 108.800 -0.090 0.000 2.408 110 G HA2 -0.158 3.802 3.960 0.001 0.000 0.217 110 G HA3 -0.158 3.802 3.960 0.001 0.000 0.217 110 G C 1.518 176.263 174.900 -0.258 0.000 1.150 110 G CA 1.088 45.813 45.100 -0.625 0.000 0.776 110 G HN 0.480 nan 8.290 nan 0.000 0.542 111 I N 0.977 121.397 120.570 -0.249 0.000 2.202 111 I HA -0.161 4.009 4.170 0.001 0.000 0.242 111 I C 2.530 178.594 176.117 -0.088 0.000 1.091 111 I CA 0.827 61.996 61.300 -0.219 0.000 1.368 111 I CB -0.266 37.599 38.000 -0.225 0.000 1.058 111 I HN 0.068 nan 8.210 nan 0.000 0.410 112 N N 1.387 120.077 118.700 -0.017 0.000 2.069 112 N HA -0.180 4.560 4.740 0.001 0.000 0.191 112 N C 1.923 177.455 175.510 0.037 0.000 1.031 112 N CA 1.757 54.822 53.050 0.025 0.000 0.852 112 N CB -0.520 38.009 38.487 0.069 0.000 1.018 112 N HN 0.371 nan 8.380 nan 0.000 0.423 113 A N 0.660 123.547 122.820 0.112 0.000 1.883 113 A HA -0.222 4.098 4.320 0.001 0.000 0.217 113 A C 2.208 179.820 177.584 0.047 0.000 1.186 113 A CA 1.463 53.640 52.037 0.233 0.000 0.624 113 A CB -1.195 18.113 19.000 0.514 0.000 0.822 113 A HN 0.436 nan 8.150 nan 0.000 0.444 114 Y N 0.582 120.633 120.300 -0.415 0.000 2.128 114 Y HA -0.133 4.417 4.550 0.001 0.000 0.284 114 Y C 2.646 178.234 175.900 -0.521 0.000 1.154 114 Y CA 1.571 59.033 58.100 -1.063 0.000 1.149 114 Y CB -0.508 37.193 38.460 -1.266 0.000 0.976 114 Y HN 0.310 nan 8.280 nan 0.000 0.505 115 A N -0.132 122.551 122.820 -0.229 0.000 1.972 115 A HA -0.255 4.065 4.320 0.001 0.000 0.219 115 A C 2.117 179.577 177.584 -0.208 0.000 1.169 115 A CA 1.839 53.758 52.037 -0.196 0.000 0.635 115 A CB -0.847 18.109 19.000 -0.073 0.000 0.810 115 A HN 0.596 nan 8.150 nan 0.000 0.446 116 Q N -0.290 119.427 119.800 -0.140 0.000 2.050 116 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 116 Q C 2.105 178.044 176.000 -0.102 0.000 0.980 116 Q CA 2.409 58.168 55.803 -0.074 0.000 0.840 116 Q CB -0.421 28.324 28.738 0.012 0.000 0.898 116 Q HN 0.613 nan 8.270 nan 0.000 0.424 117 Q N -0.092 119.625 119.800 -0.138 0.000 2.378 117 Q HA 0.059 4.400 4.340 0.001 0.000 0.205 117 Q C -0.316 175.537 176.000 -0.246 0.000 0.954 117 Q CA 0.934 56.671 55.803 -0.109 0.000 0.901 117 Q CB 0.350 29.133 28.738 0.074 0.000 0.981 117 Q HN 0.370 nan 8.270 nan 0.000 0.483 118 N N 0.567 118.995 118.700 -0.454 0.000 2.679 118 N HA 0.154 4.894 4.740 0.001 0.000 0.302 118 N C -2.382 172.930 175.510 -0.330 0.000 1.941 118 N CA -0.836 51.935 53.050 -0.464 0.000 0.875 118 N CB 1.468 39.448 38.487 -0.844 0.000 1.278 118 N HN 0.224 nan 8.380 nan 0.000 0.490 119 P HA -0.170 nan 4.420 nan 0.000 0.218 119 P C 0.849 178.083 177.300 -0.109 0.000 1.146 119 P CA 1.369 64.387 63.100 -0.137 0.000 0.813 119 P CB 0.275 31.917 31.700 -0.097 0.000 0.778 120 D N -0.254 120.080 120.400 -0.109 0.000 2.264 120 D HA -0.154 4.487 4.640 0.001 0.000 0.208 120 D C 1.154 177.410 176.300 -0.074 0.000 0.966 120 D CA 0.787 54.739 54.000 -0.080 0.000 0.864 120 D CB -0.894 39.863 40.800 -0.072 0.000 0.933 120 D HN 0.147 nan 8.370 nan 0.000 0.499 121 D N 0.154 120.500 120.400 -0.091 0.000 2.355 121 D HA 0.047 4.688 4.640 0.001 0.000 0.218 121 D C 0.455 176.740 176.300 -0.025 0.000 1.004 121 D CA 0.086 54.058 54.000 -0.046 0.000 0.880 121 D CB 0.783 41.581 40.800 -0.003 0.000 0.911 121 D HN 0.266 nan 8.370 nan 0.000 0.528 122 I N 1.062 121.605 120.570 -0.044 0.000 2.336 122 I HA 0.060 4.230 4.170 0.001 0.000 0.292 122 I C 0.812 176.906 176.117 -0.039 0.000 0.991 122 I CA -0.590 60.688 61.300 -0.037 0.000 1.227 122 I CB 1.250 39.223 38.000 -0.044 0.000 1.366 122 I HN -0.269 nan 8.210 nan 0.000 0.466 123 S N 7.907 123.584 115.700 -0.038 0.000 2.537 123 S HA 0.129 4.600 4.470 0.001 0.000 0.286 123 S C -1.257 173.330 174.600 -0.021 0.000 1.299 123 S CA -0.744 57.435 58.200 -0.034 0.000 1.067 123 S CB 0.726 63.900 63.200 -0.045 0.000 0.864 123 S HN 0.387 nan 8.310 nan 0.000 0.494 124 P HA -0.197 nan 4.420 nan 0.000 0.216 124 P C 1.125 178.437 177.300 0.020 0.000 1.167 124 P CA 1.599 64.696 63.100 -0.006 0.000 0.914 124 P CB 0.054 31.752 31.700 -0.003 0.000 0.793 125 E N -0.898 119.332 120.200 0.051 0.000 2.219 125 E HA -0.140 4.211 4.350 0.001 0.000 0.198 125 E C 1.439 178.201 176.600 0.269 0.000 0.998 125 E CA 1.476 57.969 56.400 0.156 0.000 0.818 125 E CB -0.335 29.454 29.700 0.149 0.000 0.741 125 E HN 0.237 nan 8.360 nan 0.000 0.477 126 V N -2.328 117.669 119.914 0.138 0.000 3.542 126 V HA 0.180 4.301 4.120 0.001 0.000 0.296 126 V C 1.503 177.611 176.094 0.024 0.000 1.364 126 V CA 0.109 62.504 62.300 0.159 0.000 1.118 126 V CB -0.003 31.860 31.823 0.068 0.000 0.972 126 V HN 0.043 nan 8.190 nan 0.000 0.430 127 R N 1.636 122.123 120.500 -0.020 0.000 2.090 127 R HA -0.103 4.237 4.340 0.001 0.000 0.228 127 R C 2.395 178.627 176.300 -0.114 0.000 1.110 127 R CA 1.755 57.820 56.100 -0.058 0.000 0.973 127 R CB -0.294 29.975 30.300 -0.052 0.000 0.869 127 R HN 0.849 nan 8.270 nan 0.000 0.440 128 Q N 0.488 120.172 119.800 -0.193 0.000 2.364 128 Q HA -0.084 4.256 4.340 0.001 0.000 0.209 128 Q C 1.674 177.419 176.000 -0.425 0.000 0.977 128 Q CA 1.303 56.913 55.803 -0.321 0.000 0.885 128 Q CB -0.148 28.314 28.738 -0.459 0.000 0.941 128 Q HN 0.142 nan 8.270 nan 0.000 0.464 129 V N 1.510 121.206 119.914 -0.364 0.000 2.358 129 V HA -0.129 3.992 4.120 0.001 0.000 0.246 129 V C 1.583 177.647 176.094 -0.049 0.000 1.047 129 V CA 0.886 63.061 62.300 -0.208 0.000 1.035 129 V CB -0.475 31.360 31.823 0.021 0.000 0.658 129 V HN 0.292 nan 8.190 nan 0.000 0.452 130 L N 2.271 123.467 121.223 -0.045 0.000 2.483 130 L HA 0.149 4.490 4.340 0.001 0.000 0.276 130 L C -1.634 175.229 176.870 -0.012 0.000 1.213 130 L CA -0.941 53.892 54.840 -0.010 0.000 0.843 130 L CB -0.218 41.828 42.059 -0.022 0.000 1.107 130 L HN 0.203 nan 8.230 nan 0.000 0.487 131 P HA 0.234 nan 4.420 nan 0.000 0.284 131 P C -0.877 176.458 177.300 0.059 0.000 1.258 131 P CA -0.452 62.668 63.100 0.033 0.000 0.824 131 P CB 1.611 33.332 31.700 0.034 0.000 1.038 132 V N -0.342 119.626 119.914 0.090 0.000 2.863 132 V HA 0.743 4.863 4.120 0.001 0.000 0.307 132 V C 0.251 176.401 176.094 0.094 0.000 1.061 132 V CA -0.483 61.901 62.300 0.139 0.000 1.024 132 V CB 0.884 32.873 31.823 0.277 0.000 1.049 132 V HN 0.822 nan 8.190 nan 0.000 0.471 133 S N 1.408 117.136 115.700 0.046 0.000 2.709 133 S HA 0.702 5.172 4.470 0.001 0.000 0.302 133 S C 1.050 175.614 174.600 -0.060 0.000 1.127 133 S CA -0.153 58.032 58.200 -0.026 0.000 0.905 133 S CB 1.157 64.286 63.200 -0.119 0.000 1.151 133 S HN 1.464 nan 8.310 nan 0.000 0.510 134 G N 0.460 109.186 108.800 -0.124 0.000 2.442 134 G HA2 -0.006 3.954 3.960 0.001 0.000 0.219 134 G HA3 -0.006 3.954 3.960 0.001 0.000 0.219 134 G C 1.453 176.243 174.900 -0.183 0.000 1.141 134 G CA 0.888 45.959 45.100 -0.048 0.000 0.763 134 G HN 1.174 nan 8.290 nan 0.000 0.554 135 A N 0.940 123.419 122.820 -0.568 0.000 1.972 135 A HA -0.045 4.275 4.320 0.001 0.000 0.219 135 A C 2.076 179.570 177.584 -0.150 0.000 1.169 135 A CA 1.947 53.786 52.037 -0.330 0.000 0.635 135 A CB -0.321 18.445 19.000 -0.389 0.000 0.810 135 A HN 0.298 nan 8.150 nan 0.000 0.446 136 D N -0.044 120.240 120.400 -0.195 0.000 2.117 136 D HA -0.117 4.524 4.640 0.001 0.000 0.197 136 D C 2.097 178.100 176.300 -0.494 0.000 0.987 136 D CA 1.613 55.441 54.000 -0.287 0.000 0.829 136 D CB -0.356 40.290 40.800 -0.257 0.000 0.961 136 D HN 0.252 nan 8.370 nan 0.000 0.460 137 V N 1.014 120.716 119.914 -0.355 0.000 2.343 137 V HA -0.200 3.921 4.120 0.001 0.000 0.247 137 V C 2.693 178.797 176.094 0.017 0.000 1.051 137 V CA 1.018 63.209 62.300 -0.182 0.000 1.036 137 V CB -0.478 31.417 31.823 0.119 0.000 0.654 137 V HN 0.045 nan 8.190 nan 0.000 0.451 138 V N 0.164 120.130 119.914 0.086 0.000 2.358 138 V HA -0.202 3.919 4.120 0.001 0.000 0.246 138 V C 2.711 178.910 176.094 0.175 0.000 1.047 138 V CA 1.815 64.243 62.300 0.212 0.000 1.035 138 V CB -1.088 30.916 31.823 0.301 0.000 0.658 138 V HN 0.543 nan 8.190 nan 0.000 0.452 139 A N -0.041 122.818 122.820 0.065 0.000 1.859 139 A HA -0.352 3.968 4.320 0.001 0.000 0.217 139 A C 2.137 179.787 177.584 0.111 0.000 1.198 139 A CA 2.633 54.703 52.037 0.055 0.000 0.629 139 A CB -1.036 17.958 19.000 -0.011 0.000 0.830 139 A HN 0.738 nan 8.150 nan 0.000 0.446 140 H N 0.098 119.167 119.070 -0.002 0.000 2.289 140 H HA -0.086 4.471 4.556 0.001 0.000 0.296 140 H C 2.185 177.613 175.328 0.167 0.000 1.091 140 H CA 2.487 58.594 56.048 0.099 0.000 1.274 140 H CB -0.542 29.314 29.762 0.157 0.000 1.364 140 H HN 0.392 nan 8.280 nan 0.000 0.490 141 A N -0.260 122.596 122.820 0.060 0.000 1.917 141 A HA -0.279 4.042 4.320 0.001 0.000 0.219 141 A C 2.341 180.029 177.584 0.173 0.000 1.182 141 A CA 2.145 54.227 52.037 0.075 0.000 0.633 141 A CB -1.134 17.990 19.000 0.207 0.000 0.819 141 A HN 0.764 nan 8.150 nan 0.000 0.448 142 H N -0.307 118.839 119.070 0.126 0.000 2.423 142 H HA -0.048 4.508 4.556 0.001 0.000 0.297 142 H C 2.100 177.515 175.328 0.144 0.000 1.075 142 H CA 1.888 58.011 56.048 0.125 0.000 1.342 142 H CB -0.215 29.439 29.762 -0.180 0.000 1.395 142 H HN 0.478 nan 8.280 nan 0.000 0.530 143 R N -0.248 120.223 120.500 -0.047 0.000 2.073 143 R HA -0.026 4.315 4.340 0.001 0.000 0.229 143 R C 0.776 177.110 176.300 0.057 0.000 1.120 143 R CA 0.503 56.589 56.100 -0.023 0.000 0.967 143 R CB -0.403 29.912 30.300 0.024 0.000 0.862 143 R HN 0.289 nan 8.270 nan 0.000 0.436 147 F N 1.492 121.446 119.950 0.007 0.000 2.855 147 F HA 0.533 5.061 4.527 0.001 0.000 0.317 147 F C 1.336 177.269 175.800 0.222 0.000 1.169 147 F CA 0.044 58.136 58.000 0.154 0.000 1.299 147 F CB 0.508 39.531 39.000 0.038 0.000 0.962 147 F HN -0.089 nan 8.300 nan 0.000 0.506 148 L N -2.700 118.620 121.223 0.161 0.000 2.230 148 L HA 0.073 4.413 4.340 0.001 0.000 0.164 148 L C 1.381 178.217 176.870 -0.057 0.000 1.237 148 L CA 0.210 55.062 54.840 0.020 0.000 1.030 148 L CB -0.126 41.893 42.059 -0.066 0.000 2.103 148 L HN -0.017 nan 8.230 nan 0.000 0.490 149 Y N 0.256 120.569 120.300 0.022 0.000 2.109 149 Y HA -0.185 4.365 4.550 0.001 0.000 0.281 149 Y C 2.394 178.287 175.900 -0.012 0.000 1.113 149 Y CA 1.860 59.963 58.100 0.004 0.000 1.098 149 Y CB -0.200 38.264 38.460 0.006 0.000 0.996 149 Y HN -0.150 nan 8.280 nan 0.000 0.485 150 V N -0.288 119.714 119.914 0.147 0.000 2.229 150 V HA -0.155 3.965 4.120 0.001 0.000 0.243 150 V C 0.971 177.066 176.094 0.003 0.000 1.042 150 V CA 1.499 63.823 62.300 0.040 0.000 1.000 150 V CB -1.000 30.811 31.823 -0.020 0.000 0.637 150 V HN 0.336 nan 8.190 nan 0.000 0.446 151 A N 1.008 123.795 122.820 -0.055 0.000 2.654 151 A HA 0.565 4.885 4.320 0.001 0.000 0.345 151 A C 0.390 178.093 177.584 0.199 0.000 1.368 151 A CA -0.086 51.967 52.037 0.027 0.000 0.895 151 A CB 0.080 19.034 19.000 -0.077 0.000 1.143 151 A HN 0.485 nan 8.150 nan 0.000 0.490 152 S N 2.594 118.348 115.700 0.090 0.000 2.564 152 S HA 0.349 4.819 4.470 0.001 0.000 0.278 152 S C -1.303 173.156 174.600 -0.235 0.000 1.333 152 S CA -0.753 57.438 58.200 -0.016 0.000 1.048 152 S CB 0.754 63.904 63.200 -0.084 0.000 0.900 152 S HN 0.466 nan 8.310 nan 0.000 0.505 153 P HA -0.004 nan 4.420 nan 0.000 0.222 153 P C 1.512 178.399 177.300 -0.688 0.000 1.147 153 P CA 1.376 63.549 63.100 -1.544 0.000 0.790 153 P CB -0.488 30.102 31.700 -1.849 0.000 0.780 154 G N 0.798 109.359 108.800 -0.398 0.000 2.404 154 G HA2 -0.202 3.758 3.960 0.001 0.000 0.215 154 G HA3 -0.202 3.758 3.960 0.001 0.000 0.215 154 G C 1.836 176.644 174.900 -0.153 0.000 1.174 154 G CA 0.219 45.180 45.100 -0.232 0.000 0.780 154 G HN 0.215 nan 8.290 nan 0.000 0.537 155 R N -0.293 120.137 120.500 -0.116 0.000 2.148 155 R HA -0.011 4.329 4.340 0.001 0.000 0.227 155 R C 2.682 178.972 176.300 -0.016 0.000 1.103 155 R CA 1.460 57.532 56.100 -0.047 0.000 0.983 155 R CB -0.317 29.975 30.300 -0.014 0.000 0.874 155 R HN 0.286 nan 8.270 nan 0.000 0.451 156 T N 1.064 115.607 114.554 -0.018 0.000 2.809 156 T HA 0.032 4.383 4.350 0.001 0.000 0.260 156 T C 1.801 176.519 174.700 0.030 0.000 1.039 156 T CA 0.827 62.970 62.100 0.073 0.000 1.141 156 T CB 0.057 69.087 68.868 0.270 0.000 0.869 156 T HN 0.101 nan 8.240 nan 0.000 0.437 157 L N 0.144 121.338 121.223 -0.048 0.000 2.270 157 L HA 0.323 4.663 4.340 0.001 0.000 0.210 157 L C 1.453 178.300 176.870 -0.039 0.000 1.104 157 L CA 0.246 55.064 54.840 -0.036 0.000 0.804 157 L CB -0.625 41.385 42.059 -0.082 0.000 0.937 157 L HN 0.489 nan 8.230 nan 0.000 0.450 158 G N 0.000 108.765 108.800 -0.058 0.000 5.446 158 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 158 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925