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 1gk0_1_A DATA FIRST_RESID 8 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPEV RQVLPVSGAD VVAHAHRLXN FLYVASPGRT DATA SEQUENCE LGE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.003 176.000 0.005 0.000 1.003 8 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 9 A N 4.267 127.091 122.820 0.007 0.000 2.374 9 A HA 0.997 5.317 4.320 0.000 0.000 0.317 9 A C -2.276 175.314 177.584 0.010 0.000 1.094 9 A CA -1.184 50.858 52.037 0.008 0.000 0.765 9 A CB 0.600 19.605 19.000 0.008 0.000 1.268 9 A HN 0.683 nan 8.150 nan 0.000 0.438 10 P HA 0.250 nan 4.420 nan 0.000 0.270 10 P C 0.314 177.625 177.300 0.018 0.000 1.227 10 P CA -0.107 63.001 63.100 0.014 0.000 0.788 10 P CB 0.222 31.930 31.700 0.015 0.000 0.926 11 I N -1.514 119.069 120.570 0.021 0.000 3.494 11 I HA 0.327 4.497 4.170 0.000 0.000 0.266 11 I C 0.396 176.533 176.117 0.034 0.000 1.264 11 I CA -1.000 60.315 61.300 0.026 0.000 1.230 11 I CB -0.265 37.752 38.000 0.027 0.000 1.420 11 I HN 0.342 nan 8.210 nan 0.000 0.675 12 A N 2.095 124.941 122.820 0.043 0.000 2.409 12 A HA 0.600 4.921 4.320 0.000 0.000 0.262 12 A C 0.338 177.968 177.584 0.077 0.000 1.113 12 A CA -0.188 51.880 52.037 0.052 0.000 0.790 12 A CB -0.091 18.942 19.000 0.055 0.000 1.046 12 A HN 1.020 nan 8.150 nan 0.000 0.496 13 A N 2.348 125.210 122.820 0.070 0.000 2.450 13 A HA 0.447 4.767 4.320 0.000 0.000 0.255 13 A C -0.059 177.609 177.584 0.139 0.000 1.096 13 A CA -0.169 51.924 52.037 0.093 0.000 0.778 13 A CB -0.238 18.797 19.000 0.060 0.000 1.031 13 A HN 0.936 nan 8.150 nan 0.000 0.494 14 Y N 1.961 122.291 120.300 0.050 0.000 2.457 14 Y HA 0.303 4.853 4.550 0.000 0.000 0.341 14 Y C 0.381 176.323 175.900 0.070 0.000 1.240 14 Y CA 0.442 58.583 58.100 0.068 0.000 1.437 14 Y CB 0.637 39.169 38.460 0.121 0.000 1.328 14 Y HN 0.582 nan 8.280 nan 0.000 0.588 15 K N 6.640 126.654 120.400 -0.642 0.000 2.621 15 K HA 0.306 4.626 4.320 0.000 0.000 0.233 15 K C -2.706 173.515 176.600 -0.632 0.000 0.972 15 K CA -1.792 54.232 56.287 -0.438 0.000 0.988 15 K CB 1.260 33.613 32.500 -0.245 0.000 1.187 15 K HN 0.458 nan 8.250 nan 0.000 0.471 16 P HA 0.046 nan 4.420 nan 0.000 0.265 16 P C 0.082 177.317 177.300 -0.108 0.000 1.187 16 P CA 0.007 63.032 63.100 -0.125 0.000 0.766 16 P CB 0.690 32.485 31.700 0.159 0.000 0.820 17 R N 0.535 120.990 120.500 -0.074 0.000 2.373 17 R HA 0.193 4.534 4.340 0.000 0.000 0.221 17 R C 0.220 176.513 176.300 -0.013 0.000 0.893 17 R CA 0.222 56.292 56.100 -0.050 0.000 1.049 17 R CB 0.380 30.647 30.300 -0.055 0.000 1.119 17 R HN 0.622 nan 8.270 nan 0.000 0.535 18 S N -0.189 115.518 115.700 0.012 0.000 2.570 18 S HA 0.371 4.841 4.470 0.000 0.000 0.270 18 S C -1.223 173.409 174.600 0.053 0.000 1.149 18 S CA -1.187 57.025 58.200 0.020 0.000 0.837 18 S CB 1.762 64.967 63.200 0.008 0.000 1.124 18 S HN -0.083 nan 8.310 nan 0.000 0.465 19 N N 2.480 121.206 118.700 0.043 0.000 2.422 19 N HA 0.439 5.179 4.740 0.000 0.000 0.264 19 N C -0.397 175.147 175.510 0.058 0.000 1.063 19 N CA -0.202 52.888 53.050 0.066 0.000 0.959 19 N CB 0.736 39.245 38.487 0.036 0.000 1.087 19 N HN 0.864 nan 8.380 nan 0.000 0.483 20 E N 0.862 121.123 120.200 0.102 0.000 2.407 20 E HA 0.483 4.833 4.350 0.000 0.000 0.279 20 E C -1.307 175.367 176.600 0.123 0.000 1.012 20 E CA -0.763 55.684 56.400 0.079 0.000 0.800 20 E CB 1.189 30.922 29.700 0.054 0.000 1.276 20 E HN 0.254 nan 8.360 nan 0.000 0.452 21 I N 2.072 122.682 120.570 0.067 0.000 2.389 21 I HA 0.297 4.467 4.170 0.000 0.000 0.288 21 I C -0.662 175.466 176.117 0.019 0.000 0.999 21 I CA -0.953 60.334 61.300 -0.022 0.000 1.129 21 I CB 1.321 39.219 38.000 -0.170 0.000 1.288 21 I HN 0.357 nan 8.210 nan 0.000 0.444 22 L N 5.870 127.129 121.223 0.059 0.000 2.276 22 L HA 0.377 4.717 4.340 0.000 0.000 0.286 22 L C -1.146 175.809 176.870 0.141 0.000 1.024 22 L CA -0.500 54.421 54.840 0.135 0.000 0.826 22 L CB 0.541 42.676 42.059 0.126 0.000 1.211 22 L HN 0.506 nan 8.230 nan 0.000 0.422 23 W N 2.185 123.595 121.300 0.183 0.000 2.365 23 W HA 0.314 4.974 4.660 0.000 0.000 0.316 23 W C 0.513 177.134 176.519 0.169 0.000 1.164 23 W CA -0.448 57.009 57.345 0.187 0.000 1.204 23 W CB 0.806 30.343 29.460 0.128 0.000 1.213 23 W HN 0.474 nan 8.180 nan 0.000 0.539 24 D N 0.052 120.705 120.400 0.423 0.000 2.506 24 D HA 0.320 4.960 4.640 0.000 0.000 0.272 24 D C 1.460 177.891 176.300 0.218 0.000 1.214 24 D CA -0.645 53.529 54.000 0.290 0.000 1.067 24 D CB 0.100 41.091 40.800 0.318 0.000 1.117 24 D HN 0.471 nan 8.370 nan 0.000 0.578 25 G N -1.747 107.109 108.800 0.094 0.000 2.625 25 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 25 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 25 G C 0.453 175.209 174.900 -0.239 0.000 1.132 25 G CA 0.427 45.469 45.100 -0.097 0.000 0.782 25 G HN 0.461 nan 8.290 nan 0.000 0.538 26 Y N -0.540 119.832 120.300 0.120 0.000 2.467 26 Y HA 0.362 4.912 4.550 0.000 0.000 0.250 26 Y C 1.867 177.846 175.900 0.131 0.000 1.155 26 Y CA -0.246 57.916 58.100 0.103 0.000 1.249 26 Y CB 0.693 39.209 38.460 0.093 0.000 1.146 26 Y HN 0.208 nan 8.280 nan 0.000 0.524 27 G N 0.475 109.448 108.800 0.289 0.000 2.137 27 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 27 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 27 G C -0.362 174.829 174.900 0.485 0.000 1.002 27 G CA 0.123 45.434 45.100 0.352 0.000 0.702 27 G HN 0.094 nan 8.290 nan 0.000 0.515 28 V N 2.760 122.901 119.914 0.379 0.000 2.406 28 V HA 0.486 4.606 4.120 0.000 0.000 0.272 28 V C -1.279 174.814 176.094 -0.002 0.000 1.043 28 V CA -1.267 61.136 62.300 0.172 0.000 0.915 28 V CB 1.612 33.486 31.823 0.084 0.000 0.988 28 V HN 0.286 nan 8.190 nan 0.000 0.466 29 P HA 0.294 nan 4.420 nan 0.000 0.292 29 P C -0.950 175.979 177.300 -0.617 0.000 1.287 29 P CA -0.360 62.265 63.100 -0.791 0.000 0.800 29 P CB 0.804 31.843 31.700 -1.102 0.000 0.945 30 H N 3.861 122.721 119.070 -0.351 0.000 2.691 30 H HA 0.321 4.877 4.556 0.000 0.000 0.281 30 H C -0.048 175.133 175.328 -0.245 0.000 1.121 30 H CA -0.551 55.356 56.048 -0.234 0.000 1.254 30 H CB 0.461 30.224 29.762 0.000 0.000 1.390 30 H HN 0.301 nan 8.280 nan 0.000 0.491 31 I N 4.062 124.454 120.570 -0.296 0.000 2.312 31 I HA 0.059 4.229 4.170 0.000 0.000 0.291 31 I C -0.391 175.568 176.117 -0.264 0.000 1.031 31 I CA -0.159 61.025 61.300 -0.193 0.000 1.293 31 I CB 0.058 37.958 38.000 -0.167 0.000 1.403 31 I HN 0.323 nan 8.210 nan 0.000 0.484 32 Y N 4.670 124.977 120.300 0.012 0.000 2.328 32 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 32 Y C 0.718 176.651 175.900 0.056 0.000 0.966 32 Y CA -0.782 57.355 58.100 0.060 0.000 1.136 32 Y CB 1.894 40.421 38.460 0.111 0.000 1.170 32 Y HN 0.599 nan 8.280 nan 0.000 0.470 33 G N 0.485 109.383 108.800 0.163 0.000 2.519 33 G HA2 0.449 4.409 3.960 0.000 0.000 0.307 33 G HA3 0.449 4.409 3.960 0.000 0.000 0.307 33 G C 0.315 175.276 174.900 0.103 0.000 1.266 33 G CA -0.848 44.328 45.100 0.127 0.000 0.970 33 G HN 0.652 nan 8.290 nan 0.000 0.481 34 V N -1.789 118.169 119.914 0.073 0.000 3.217 34 V HA 0.234 4.354 4.120 0.000 0.000 0.264 34 V C 0.328 176.450 176.094 0.045 0.000 1.135 34 V CA 1.352 63.678 62.300 0.044 0.000 1.142 34 V CB -1.353 30.483 31.823 0.022 0.000 0.754 34 V HN 0.739 nan 8.190 nan 0.000 0.484 35 D N -2.590 117.850 120.400 0.067 0.000 2.643 35 D HA 0.657 5.297 4.640 0.000 0.000 0.283 35 D C 0.775 177.149 176.300 0.123 0.000 1.242 35 D CA -0.056 53.989 54.000 0.075 0.000 0.863 35 D CB 1.145 41.978 40.800 0.056 0.000 1.382 35 D HN 0.075 nan 8.370 nan 0.000 0.444 36 A N -0.381 122.523 122.820 0.139 0.000 1.865 36 A HA 0.040 4.360 4.320 0.000 0.000 0.217 36 A C -0.626 177.149 177.584 0.319 0.000 1.191 36 A CA 1.975 54.157 52.037 0.242 0.000 0.623 36 A CB -1.877 17.233 19.000 0.184 0.000 0.826 36 A HN 0.597 nan 8.150 nan 0.000 0.444 37 P HA -0.134 nan 4.420 nan 0.000 0.216 37 P C 1.740 179.208 177.300 0.280 0.000 1.153 37 P CA 1.937 65.143 63.100 0.177 0.000 0.858 37 P CB -0.136 31.612 31.700 0.080 0.000 0.789 38 S N -0.597 115.223 115.700 0.199 0.000 2.370 38 S HA -0.180 4.290 4.470 0.000 0.000 0.226 38 S C 2.053 176.820 174.600 0.279 0.000 1.033 38 S CA 1.473 59.787 58.200 0.189 0.000 1.011 38 S CB -1.135 62.127 63.200 0.103 0.000 0.852 38 S HN 0.157 nan 8.310 nan 0.000 0.457 39 A N 0.868 123.841 122.820 0.254 0.000 1.877 39 A HA -0.041 4.279 4.320 0.000 0.000 0.216 39 A C 1.860 179.589 177.584 0.242 0.000 1.186 39 A CA 1.379 53.523 52.037 0.177 0.000 0.620 39 A CB -0.915 18.134 19.000 0.082 0.000 0.822 39 A HN 0.456 nan 8.150 nan 0.000 0.443 40 F N -1.777 118.326 119.950 0.255 0.000 2.171 40 F HA -0.127 4.400 4.527 0.000 0.000 0.300 40 F C 2.191 178.263 175.800 0.452 0.000 1.090 40 F CA 1.509 59.744 58.000 0.392 0.000 1.293 40 F CB -0.785 38.388 39.000 0.290 0.000 1.013 40 F HN 0.445 nan 8.300 nan 0.000 0.486 41 Y N 0.585 121.128 120.300 0.406 0.000 2.145 41 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 41 Y C 2.496 178.550 175.900 0.256 0.000 1.145 41 Y CA 1.656 59.926 58.100 0.283 0.000 1.148 41 Y CB -0.917 37.668 38.460 0.210 0.000 0.981 41 Y HN 0.000 nan 8.280 nan 0.000 0.507 42 G N -0.990 108.040 108.800 0.383 0.000 2.422 42 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 42 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 42 G C 1.516 176.554 174.900 0.230 0.000 1.146 42 G CA 0.962 46.204 45.100 0.236 0.000 0.769 42 G HN 0.522 nan 8.290 nan 0.000 0.547 43 Y N 2.236 122.589 120.300 0.088 0.000 2.242 43 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 43 Y C 2.696 178.621 175.900 0.042 0.000 1.137 43 Y CA 0.916 59.072 58.100 0.093 0.000 1.181 43 Y CB -0.726 37.814 38.460 0.133 0.000 0.989 43 Y HN 0.122 nan 8.280 nan 0.000 0.527 44 G N -0.335 108.375 108.800 -0.150 0.000 2.402 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 44 G C 1.696 176.347 174.900 -0.415 0.000 1.162 44 G CA 0.666 45.230 45.100 -0.894 0.000 0.777 44 G HN 0.601 nan 8.290 nan 0.000 0.539 45 W N 2.020 123.097 121.300 -0.372 0.000 2.333 45 W HA -0.080 4.580 4.660 0.000 0.000 0.316 45 W C 2.504 178.936 176.519 -0.144 0.000 1.215 45 W CA 2.237 59.448 57.345 -0.223 0.000 1.278 45 W CB -0.739 28.637 29.460 -0.141 0.000 1.154 45 W HN 0.318 nan 8.180 nan 0.000 0.486 46 A N 0.943 123.984 122.820 0.369 0.000 1.883 46 A HA -0.299 4.021 4.320 0.000 0.000 0.217 46 A C 2.023 179.681 177.584 0.125 0.000 1.186 46 A CA 2.236 54.502 52.037 0.382 0.000 0.624 46 A CB -1.205 17.894 19.000 0.165 0.000 0.822 46 A HN 0.553 nan 8.150 nan 0.000 0.444 47 Q N -0.944 118.834 119.800 -0.036 0.000 2.084 47 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 47 Q C 2.458 178.321 176.000 -0.228 0.000 0.978 47 Q CA 1.372 57.117 55.803 -0.097 0.000 0.844 47 Q CB -0.381 28.245 28.738 -0.186 0.000 0.898 47 Q HN 0.707 nan 8.270 nan 0.000 0.426 48 A N 1.287 123.861 122.820 -0.410 0.000 1.902 48 A HA -0.217 4.103 4.320 0.000 0.000 0.217 48 A C 2.036 179.107 177.584 -0.854 0.000 1.181 48 A CA 1.504 53.212 52.037 -0.549 0.000 0.623 48 A CB -0.511 18.161 19.000 -0.546 0.000 0.818 48 A HN 0.234 nan 8.150 nan 0.000 0.443 49 R N -0.390 119.408 120.500 -1.171 0.000 2.092 49 R HA -0.068 4.272 4.340 0.000 0.000 0.231 49 R C 1.977 177.979 176.300 -0.497 0.000 1.119 49 R CA 1.736 57.145 56.100 -1.153 0.000 0.970 49 R CB -0.161 29.654 30.300 -0.808 0.000 0.864 49 R HN 0.497 nan 8.270 nan 0.000 0.440 50 S N -0.838 114.668 115.700 -0.323 0.000 2.421 50 S HA 0.039 4.509 4.470 0.000 0.000 0.224 50 S C 0.558 174.761 174.600 -0.661 0.000 1.035 50 S CA 0.428 58.406 58.200 -0.369 0.000 0.953 50 S CB 0.217 63.316 63.200 -0.167 0.000 0.810 50 S HN 0.469 nan 8.310 nan 0.000 0.497 51 H N -0.555 118.428 119.070 -0.145 0.000 2.904 51 H HA 0.283 4.839 4.556 0.000 0.000 0.242 51 H C 1.591 176.811 175.328 -0.181 0.000 1.193 51 H CA 0.160 56.129 56.048 -0.131 0.000 0.946 51 H CB -0.088 29.618 29.762 -0.094 0.000 2.135 51 H HN 0.363 nan 8.280 nan 0.000 0.652 52 G N 1.141 109.843 108.800 -0.163 0.000 2.476 52 G HA2 -0.294 3.667 3.960 0.000 0.000 0.218 52 G HA3 -0.294 3.667 3.960 0.000 0.000 0.218 52 G C 1.290 176.109 174.900 -0.136 0.000 1.164 52 G CA 1.037 46.029 45.100 -0.181 0.000 0.768 52 G HN 0.261 nan 8.290 nan 0.000 0.560 53 D N 0.904 121.244 120.400 -0.101 0.000 2.087 53 D HA -0.101 4.539 4.640 0.000 0.000 0.192 53 D C 2.386 178.612 176.300 -0.123 0.000 0.993 53 D CA 1.006 54.949 54.000 -0.096 0.000 0.828 53 D CB -0.350 40.402 40.800 -0.081 0.000 0.968 53 D HN 0.154 nan 8.370 nan 0.000 0.448 54 N N 0.328 118.967 118.700 -0.102 0.000 2.244 54 N HA -0.027 4.713 4.740 0.000 0.000 0.183 54 N C 2.054 177.470 175.510 -0.155 0.000 1.016 54 N CA 0.231 53.212 53.050 -0.115 0.000 0.866 54 N CB -0.085 38.366 38.487 -0.060 0.000 0.980 54 N HN 0.296 nan 8.380 nan 0.000 0.430 55 I N 0.195 120.646 120.570 -0.198 0.000 2.202 55 I HA -0.218 3.952 4.170 0.000 0.000 0.242 55 I C 1.736 177.589 176.117 -0.440 0.000 1.091 55 I CA 0.655 61.734 61.300 -0.368 0.000 1.368 55 I CB -0.111 37.633 38.000 -0.426 0.000 1.058 55 I HN 0.039 nan 8.210 nan 0.000 0.410 56 L N 0.654 121.702 121.223 -0.291 0.000 2.042 56 L HA -0.199 4.141 4.340 0.000 0.000 0.210 56 L C 2.595 179.503 176.870 0.063 0.000 1.076 56 L CA 1.702 56.463 54.840 -0.131 0.000 0.749 56 L CB -1.146 40.872 42.059 -0.069 0.000 0.893 56 L HN 0.189 nan 8.230 nan 0.000 0.432 57 R N -1.047 119.425 120.500 -0.047 0.000 2.073 57 R HA -0.167 4.173 4.340 0.000 0.000 0.234 57 R C 2.167 178.510 176.300 0.072 0.000 1.134 57 R CA 1.177 57.173 56.100 -0.173 0.000 0.952 57 R CB -0.175 29.776 30.300 -0.580 0.000 0.850 57 R HN 0.186 nan 8.270 nan 0.000 0.433 58 L N 0.124 121.368 121.223 0.035 0.000 2.046 58 L HA -0.201 4.139 4.340 0.000 0.000 0.208 58 L C 2.231 179.305 176.870 0.340 0.000 1.077 58 L CA 1.671 56.596 54.840 0.142 0.000 0.747 58 L CB -1.293 40.724 42.059 -0.070 0.000 0.896 58 L HN 0.214 nan 8.230 nan 0.000 0.432 59 Y N -0.065 120.274 120.300 0.067 0.000 2.274 59 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 59 Y C 2.498 178.535 175.900 0.229 0.000 1.145 59 Y CA 0.760 58.943 58.100 0.137 0.000 1.203 59 Y CB -1.357 37.165 38.460 0.103 0.000 0.984 59 Y HN 0.177 nan 8.280 nan 0.000 0.533 60 G N -0.336 108.779 108.800 0.524 0.000 2.418 60 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 60 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 60 G C 1.595 176.727 174.900 0.386 0.000 1.158 60 G CA 0.835 46.282 45.100 0.578 0.000 0.771 60 G HN 0.400 nan 8.290 nan 0.000 0.545 61 E N 0.605 121.082 120.200 0.462 0.000 2.077 61 E HA -0.052 4.298 4.350 0.000 0.000 0.193 61 E C 2.875 179.603 176.600 0.215 0.000 0.989 61 E CA 0.735 57.340 56.400 0.342 0.000 0.800 61 E CB -0.199 29.728 29.700 0.380 0.000 0.746 61 E HN 0.404 nan 8.360 nan 0.000 0.452 62 A N 1.274 124.235 122.820 0.235 0.000 2.125 62 A HA -0.147 4.173 4.320 0.000 0.000 0.219 62 A C 1.905 179.526 177.584 0.062 0.000 1.156 62 A CA 0.907 53.034 52.037 0.150 0.000 0.671 62 A CB -0.307 18.806 19.000 0.188 0.000 0.794 62 A HN 0.077 nan 8.150 nan 0.000 0.459 63 R N -1.599 118.938 120.500 0.063 0.000 2.275 63 R HA 0.170 4.510 4.340 0.000 0.000 0.199 63 R C 1.279 177.544 176.300 -0.059 0.000 0.989 63 R CA 0.545 56.643 56.100 -0.005 0.000 1.016 63 R CB -0.042 30.260 30.300 0.003 0.000 0.918 63 R HN 0.663 nan 8.270 nan 0.000 0.473 64 G N 1.469 110.243 108.800 -0.043 0.000 2.136 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 64 G C 0.416 175.233 174.900 -0.139 0.000 0.989 64 G CA 0.149 45.207 45.100 -0.070 0.000 0.682 64 G HN 0.311 nan 8.290 nan 0.000 0.522 65 K N 0.124 120.383 120.400 -0.235 0.000 2.514 65 K HA 0.322 4.642 4.320 0.000 0.000 0.207 65 K C 2.203 178.445 176.600 -0.597 0.000 1.035 65 K CA 0.230 56.191 56.287 -0.544 0.000 1.113 65 K CB 0.611 32.521 32.500 -0.983 0.000 0.846 65 K HN 0.267 nan 8.250 nan 0.000 0.491 66 G N 1.508 110.222 108.800 -0.143 0.000 2.418 66 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 66 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 66 G C 1.539 176.466 174.900 0.046 0.000 1.158 66 G CA 1.029 46.201 45.100 0.119 0.000 0.771 66 G HN 0.335 nan 8.290 nan 0.000 0.545 67 A N 0.649 123.486 122.820 0.029 0.000 1.898 67 A HA -0.012 4.308 4.320 0.000 0.000 0.216 67 A C 2.156 179.690 177.584 -0.082 0.000 1.181 67 A CA 2.004 54.065 52.037 0.041 0.000 0.620 67 A CB -0.448 18.570 19.000 0.030 0.000 0.819 67 A HN 0.495 nan 8.150 nan 0.000 0.442 68 E N -1.452 118.610 120.200 -0.230 0.000 2.051 68 E HA -0.214 4.136 4.350 0.000 0.000 0.192 68 E C 1.768 178.219 176.600 -0.249 0.000 0.991 68 E CA 1.444 57.689 56.400 -0.258 0.000 0.799 68 E CB -0.249 29.227 29.700 -0.373 0.000 0.748 68 E HN 0.662 nan 8.360 nan 0.000 0.449 69 Y N -1.139 118.812 120.300 -0.581 0.000 2.206 69 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 69 Y C 1.738 177.017 175.900 -1.034 0.000 1.123 69 Y CA 0.577 58.045 58.100 -1.052 0.000 1.142 69 Y CB -0.342 36.872 38.460 -2.077 0.000 1.006 69 Y HN 0.299 nan 8.280 nan 0.000 0.518 70 W N -0.407 120.867 121.300 -0.042 0.000 2.870 70 W HA 0.525 5.186 4.660 0.000 0.000 0.358 70 W C 0.889 177.442 176.519 0.057 0.000 1.043 70 W CA 0.660 57.933 57.345 -0.121 0.000 1.692 70 W CB -0.093 29.010 29.460 -0.595 0.000 1.100 70 W HN 0.164 nan 8.180 nan 0.000 0.557 71 G N 1.208 110.125 108.800 0.196 0.000 2.627 71 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 71 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 71 G C -1.658 173.388 174.900 0.244 0.000 1.331 71 G CA -0.419 44.798 45.100 0.195 0.000 0.891 71 G HN -0.169 nan 8.290 nan 0.000 0.539 72 P HA -0.108 nan 4.420 nan 0.000 0.219 72 P C 1.199 178.571 177.300 0.121 0.000 1.158 72 P CA 2.054 65.226 63.100 0.121 0.000 0.895 72 P CB -0.100 31.650 31.700 0.082 0.000 0.792 73 D N -2.706 117.776 120.400 0.137 0.000 2.351 73 D HA -0.141 4.499 4.640 0.000 0.000 0.216 73 D C 0.974 177.176 176.300 -0.163 0.000 0.968 73 D CA 1.177 55.163 54.000 -0.022 0.000 0.899 73 D CB -0.391 40.360 40.800 -0.082 0.000 0.907 73 D HN 0.390 nan 8.370 nan 0.000 0.514 74 Y N -0.236 120.131 120.300 0.112 0.000 2.500 74 Y HA 0.182 4.732 4.550 0.000 0.000 0.246 74 Y C 1.968 177.928 175.900 0.101 0.000 1.146 74 Y CA -0.455 57.727 58.100 0.136 0.000 1.230 74 Y CB 0.368 38.983 38.460 0.258 0.000 1.214 74 Y HN -0.106 nan 8.280 nan 0.000 0.526 75 E N 0.732 121.043 120.200 0.186 0.000 2.072 75 E HA -0.224 4.127 4.350 0.000 0.000 0.191 75 E C 1.490 178.145 176.600 0.092 0.000 0.985 75 E CA 1.389 57.861 56.400 0.118 0.000 0.801 75 E CB 0.175 29.925 29.700 0.084 0.000 0.750 75 E HN 0.560 nan 8.360 nan 0.000 0.452 76 Q N -0.323 119.517 119.800 0.066 0.000 2.096 76 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 76 Q C 2.213 178.274 176.000 0.102 0.000 0.982 76 Q CA 2.028 57.864 55.803 0.055 0.000 0.850 76 Q CB -0.087 28.650 28.738 -0.001 0.000 0.901 76 Q HN 0.231 nan 8.270 nan 0.000 0.422 77 T N 0.187 114.805 114.554 0.108 0.000 2.821 77 T HA -0.122 4.228 4.350 0.000 0.000 0.267 77 T C 1.918 176.737 174.700 0.199 0.000 1.046 77 T CA 1.580 63.784 62.100 0.174 0.000 1.139 77 T CB -0.309 68.658 68.868 0.166 0.000 0.871 77 T HN 0.323 nan 8.240 nan 0.000 0.454 78 T N 1.783 116.426 114.554 0.148 0.000 2.708 78 T HA -0.084 4.266 4.350 0.000 0.000 0.266 78 T C 2.146 176.881 174.700 0.059 0.000 1.037 78 T CA 1.017 63.169 62.100 0.085 0.000 1.146 78 T CB -0.502 68.399 68.868 0.055 0.000 0.865 78 T HN 0.138 nan 8.240 nan 0.000 0.435 79 V N 0.858 120.823 119.914 0.084 0.000 2.407 79 V HA -0.155 3.965 4.120 0.000 0.000 0.248 79 V C 2.005 178.159 176.094 0.100 0.000 1.055 79 V CA 1.425 63.767 62.300 0.070 0.000 1.049 79 V CB -0.628 31.245 31.823 0.082 0.000 0.662 79 V HN 0.684 nan 8.190 nan 0.000 0.455 80 W N 0.318 121.588 121.300 -0.049 0.000 2.381 80 W HA -0.130 4.530 4.660 0.000 0.000 0.301 80 W C 1.987 178.411 176.519 -0.158 0.000 1.205 80 W CA 1.395 58.699 57.345 -0.069 0.000 1.285 80 W CB -0.107 29.334 29.460 -0.032 0.000 1.133 80 W HN 0.239 nan 8.180 nan 0.000 0.521 81 L N 0.406 121.544 121.223 -0.142 0.000 2.109 81 L HA -0.198 4.142 4.340 0.000 0.000 0.207 81 L C 2.625 179.280 176.870 -0.357 0.000 1.086 81 L CA 0.681 55.298 54.840 -0.372 0.000 0.760 81 L CB -0.970 40.998 42.059 -0.152 0.000 0.910 81 L HN -0.027 nan 8.230 nan 0.000 0.437 82 L N -0.671 120.429 121.223 -0.205 0.000 2.027 82 L HA -0.152 4.188 4.340 0.000 0.000 0.206 82 L C 2.610 179.357 176.870 -0.205 0.000 1.074 82 L CA 1.406 56.141 54.840 -0.175 0.000 0.745 82 L CB -0.785 41.212 42.059 -0.104 0.000 0.898 82 L HN 0.231 nan 8.230 nan 0.000 0.433 83 T N -0.665 113.767 114.554 -0.203 0.000 2.833 83 T HA -0.115 4.236 4.350 0.000 0.000 0.269 83 T C 1.490 176.013 174.700 -0.295 0.000 1.054 83 T CA 1.015 62.999 62.100 -0.194 0.000 1.135 83 T CB -0.193 68.596 68.868 -0.130 0.000 0.869 83 T HN 0.249 nan 8.240 nan 0.000 0.466 84 N N 0.471 118.866 118.700 -0.508 0.000 2.383 84 N HA 0.124 4.864 4.740 0.000 0.000 0.192 84 N C 1.336 176.542 175.510 -0.507 0.000 1.141 84 N CA 0.432 53.100 53.050 -0.636 0.000 0.851 84 N CB 0.231 37.937 38.487 -1.302 0.000 0.976 84 N HN 0.517 nan 8.380 nan 0.000 0.465 85 G N 0.683 109.268 108.800 -0.359 0.000 2.258 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 85 G C 1.167 175.907 174.900 -0.266 0.000 1.021 85 G CA 0.659 45.607 45.100 -0.252 0.000 0.798 85 G HN 0.230 nan 8.290 nan 0.000 0.507 86 V N 0.723 120.406 119.914 -0.386 0.000 2.255 86 V HA -0.166 3.954 4.120 0.000 0.000 0.247 86 V C 1.014 177.019 176.094 -0.148 0.000 1.051 86 V CA 2.727 64.848 62.300 -0.299 0.000 1.018 86 V CB -1.012 30.520 31.823 -0.485 0.000 0.641 86 V HN 0.407 nan 8.190 nan 0.000 0.445 87 P HA -0.169 nan 4.420 nan 0.000 0.215 87 P C 1.646 178.891 177.300 -0.092 0.000 1.157 87 P CA 1.537 64.580 63.100 -0.095 0.000 0.874 87 P CB 0.023 31.668 31.700 -0.092 0.000 0.790 88 E N -1.021 119.116 120.200 -0.106 0.000 2.072 88 E HA -0.179 4.171 4.350 0.000 0.000 0.191 88 E C 2.247 178.781 176.600 -0.111 0.000 0.985 88 E CA 0.725 57.072 56.400 -0.088 0.000 0.801 88 E CB -0.251 29.400 29.700 -0.082 0.000 0.750 88 E HN 0.055 nan 8.360 nan 0.000 0.452 89 R N 0.329 120.715 120.500 -0.190 0.000 2.148 89 R HA -0.089 4.251 4.340 0.000 0.000 0.227 89 R C 2.096 178.131 176.300 -0.441 0.000 1.103 89 R CA 1.042 56.931 56.100 -0.351 0.000 0.983 89 R CB -0.078 29.904 30.300 -0.531 0.000 0.874 89 R HN 0.126 nan 8.270 nan 0.000 0.451 90 A N 0.477 123.136 122.820 -0.269 0.000 1.902 90 A HA -0.173 4.147 4.320 0.000 0.000 0.217 90 A C 1.964 179.580 177.584 0.053 0.000 1.181 90 A CA 1.089 53.060 52.037 -0.110 0.000 0.623 90 A CB -0.348 18.636 19.000 -0.027 0.000 0.818 90 A HN 0.318 nan 8.150 nan 0.000 0.443 91 Q N -0.608 119.206 119.800 0.025 0.000 2.084 91 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 91 Q C 2.196 178.300 176.000 0.173 0.000 0.978 91 Q CA 1.810 57.672 55.803 0.097 0.000 0.844 91 Q CB -0.440 28.322 28.738 0.040 0.000 0.898 91 Q HN 0.884 nan 8.270 nan 0.000 0.426 92 Q N -0.724 119.141 119.800 0.109 0.000 2.046 92 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 92 Q C 1.650 177.826 176.000 0.294 0.000 0.975 92 Q CA 1.131 57.029 55.803 0.158 0.000 0.836 92 Q CB -0.004 28.800 28.738 0.111 0.000 0.896 92 Q HN 0.363 nan 8.270 nan 0.000 0.428 93 W N -0.231 121.084 121.300 0.025 0.000 2.388 93 W HA -0.174 4.486 4.660 0.000 0.000 0.294 93 W C 2.092 178.653 176.519 0.069 0.000 1.212 93 W CA 0.690 58.044 57.345 0.014 0.000 1.271 93 W CB -1.203 28.241 29.460 -0.026 0.000 1.126 93 W HN 0.338 nan 8.180 nan 0.000 0.535 94 Y N 1.073 121.513 120.300 0.234 0.000 2.181 94 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 94 Y C 2.376 178.343 175.900 0.111 0.000 1.146 94 Y CA 2.533 60.725 58.100 0.152 0.000 1.164 94 Y CB -0.790 37.736 38.460 0.111 0.000 0.982 94 Y HN -0.117 nan 8.280 nan 0.000 0.515 95 A N -0.222 122.656 122.820 0.097 0.000 2.067 95 A HA -0.159 4.161 4.320 0.000 0.000 0.219 95 A C 1.929 179.482 177.584 -0.051 0.000 1.158 95 A CA 1.508 53.537 52.037 -0.013 0.000 0.661 95 A CB -0.510 18.542 19.000 0.086 0.000 0.801 95 A HN 0.674 nan 8.150 nan 0.000 0.452 96 Q N -0.155 119.641 119.800 -0.007 0.000 2.403 96 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 96 Q C 0.012 175.969 176.000 -0.072 0.000 0.932 96 Q CA -0.112 55.671 55.803 -0.033 0.000 0.945 96 Q CB 0.202 28.928 28.738 -0.021 0.000 1.045 96 Q HN 0.566 nan 8.270 nan 0.000 0.511 97 Q N 0.989 120.732 119.800 -0.094 0.000 2.421 97 Q HA 0.075 4.415 4.340 0.000 0.000 0.255 97 Q C 0.249 176.211 176.000 -0.062 0.000 1.013 97 Q CA 0.091 55.855 55.803 -0.064 0.000 0.895 97 Q CB 0.904 29.610 28.738 -0.052 0.000 1.271 97 Q HN 0.233 nan 8.270 nan 0.000 0.460 98 S N 0.922 116.613 115.700 -0.015 0.000 2.579 98 S HA 0.144 4.614 4.470 0.000 0.000 0.275 98 S C -1.807 172.786 174.600 -0.010 0.000 1.345 98 S CA -1.030 57.162 58.200 -0.013 0.000 1.031 98 S CB 0.641 63.844 63.200 0.005 0.000 0.892 98 S HN 0.298 nan 8.310 nan 0.000 0.529 99 P HA -0.109 nan 4.420 nan 0.000 0.214 99 P C 0.891 178.176 177.300 -0.025 0.000 1.163 99 P CA 1.276 64.357 63.100 -0.032 0.000 0.889 99 P CB -0.027 31.660 31.700 -0.022 0.000 0.790 100 D N -1.590 118.809 120.400 -0.002 0.000 2.123 100 D HA -0.158 4.482 4.640 0.000 0.000 0.196 100 D C 1.729 178.009 176.300 -0.033 0.000 0.992 100 D CA 1.086 55.082 54.000 -0.006 0.000 0.833 100 D CB -0.800 40.014 40.800 0.024 0.000 0.954 100 D HN 0.129 nan 8.370 nan 0.000 0.455 101 F N 1.301 121.178 119.950 -0.122 0.000 2.325 101 F HA 0.008 4.535 4.527 0.000 0.000 0.299 101 F C 2.347 178.054 175.800 -0.155 0.000 1.090 101 F CA 0.653 58.556 58.000 -0.162 0.000 1.392 101 F CB 0.036 38.962 39.000 -0.124 0.000 1.053 101 F HN -0.220 nan 8.300 nan 0.000 0.521 102 R N 0.175 120.610 120.500 -0.108 0.000 2.092 102 R HA -0.111 4.229 4.340 0.000 0.000 0.231 102 R C 2.290 178.511 176.300 -0.132 0.000 1.119 102 R CA 1.236 57.244 56.100 -0.153 0.000 0.970 102 R CB -0.470 29.705 30.300 -0.208 0.000 0.864 102 R HN 0.265 nan 8.270 nan 0.000 0.440 103 A N 1.360 124.098 122.820 -0.138 0.000 1.902 103 A HA -0.177 4.143 4.320 0.000 0.000 0.217 103 A C 1.720 179.196 177.584 -0.181 0.000 1.181 103 A CA 1.613 53.591 52.037 -0.098 0.000 0.623 103 A CB -0.544 18.412 19.000 -0.073 0.000 0.818 103 A HN 0.422 nan 8.150 nan 0.000 0.443 104 N N 0.264 118.689 118.700 -0.458 0.000 2.142 104 N HA -0.083 4.657 4.740 0.000 0.000 0.186 104 N C 1.668 176.858 175.510 -0.534 0.000 1.023 104 N CA 1.347 53.901 53.050 -0.827 0.000 0.852 104 N CB -0.536 36.812 38.487 -1.898 0.000 0.998 104 N HN 0.508 nan 8.380 nan 0.000 0.424 105 L N 0.942 121.876 121.223 -0.482 0.000 2.046 105 L HA -0.156 4.184 4.340 0.000 0.000 0.208 105 L C 1.658 178.624 176.870 0.160 0.000 1.077 105 L CA 1.094 55.876 54.840 -0.097 0.000 0.747 105 L CB -0.369 41.686 42.059 -0.008 0.000 0.896 105 L HN 0.033 nan 8.230 nan 0.000 0.432 106 D N 0.228 120.708 120.400 0.134 0.000 2.117 106 D HA -0.144 4.496 4.640 0.000 0.000 0.197 106 D C 2.247 178.684 176.300 0.228 0.000 0.987 106 D CA 1.484 55.600 54.000 0.193 0.000 0.829 106 D CB -0.062 40.837 40.800 0.165 0.000 0.961 106 D HN 0.300 nan 8.370 nan 0.000 0.460 107 A N 0.448 123.403 122.820 0.225 0.000 1.902 107 A HA -0.180 4.140 4.320 0.000 0.000 0.217 107 A C 2.120 179.963 177.584 0.431 0.000 1.181 107 A CA 1.021 53.265 52.037 0.346 0.000 0.623 107 A CB -1.025 18.171 19.000 0.326 0.000 0.818 107 A HN 0.239 nan 8.150 nan 0.000 0.443 108 F N 0.981 121.096 119.950 0.276 0.000 2.095 108 F HA -0.121 4.406 4.527 0.000 0.000 0.298 108 F C 2.544 178.449 175.800 0.174 0.000 1.104 108 F CA 1.349 59.505 58.000 0.260 0.000 1.232 108 F CB -0.446 38.739 39.000 0.310 0.000 0.987 108 F HN 0.251 nan 8.300 nan 0.000 0.475 109 A N 0.306 123.319 122.820 0.321 0.000 1.902 109 A HA -0.074 4.246 4.320 0.000 0.000 0.217 109 A C 2.397 180.039 177.584 0.097 0.000 1.181 109 A CA 1.805 53.960 52.037 0.197 0.000 0.623 109 A CB -1.596 17.541 19.000 0.228 0.000 0.818 109 A HN 0.505 nan 8.150 nan 0.000 0.443 110 A N -0.485 122.437 122.820 0.169 0.000 1.933 110 A HA 0.111 4.431 4.320 0.000 0.000 0.218 110 A C 2.380 180.012 177.584 0.081 0.000 1.175 110 A CA 1.915 54.080 52.037 0.212 0.000 0.628 110 A CB -1.336 17.887 19.000 0.371 0.000 0.814 110 A HN 0.729 nan 8.150 nan 0.000 0.444 111 G N 0.102 108.797 108.800 -0.174 0.000 2.418 111 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 111 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 111 G C 1.519 176.251 174.900 -0.281 0.000 1.158 111 G CA 1.141 45.879 45.100 -0.604 0.000 0.771 111 G HN 0.487 nan 8.290 nan 0.000 0.545 112 I N 1.002 121.406 120.570 -0.278 0.000 2.226 112 I HA -0.169 4.001 4.170 0.000 0.000 0.245 112 I C 2.524 178.572 176.117 -0.116 0.000 1.100 112 I CA 0.839 61.994 61.300 -0.241 0.000 1.374 112 I CB -0.215 37.635 38.000 -0.250 0.000 1.057 112 I HN 0.082 nan 8.210 nan 0.000 0.413 113 N N 1.248 119.920 118.700 -0.046 0.000 2.084 113 N HA -0.133 4.607 4.740 0.000 0.000 0.190 113 N C 1.953 177.465 175.510 0.003 0.000 1.030 113 N CA 1.644 54.692 53.050 -0.003 0.000 0.849 113 N CB -0.469 38.046 38.487 0.047 0.000 1.012 113 N HN 0.343 nan 8.380 nan 0.000 0.423 114 A N 0.726 123.590 122.820 0.074 0.000 1.883 114 A HA -0.221 4.099 4.320 0.000 0.000 0.217 114 A C 2.192 179.761 177.584 -0.024 0.000 1.186 114 A CA 1.387 53.536 52.037 0.187 0.000 0.624 114 A CB -1.151 18.140 19.000 0.485 0.000 0.822 114 A HN 0.422 nan 8.150 nan 0.000 0.444 115 Y N 0.647 120.663 120.300 -0.473 0.000 2.097 115 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 115 Y C 2.654 178.236 175.900 -0.530 0.000 1.152 115 Y CA 1.614 59.067 58.100 -1.079 0.000 1.136 115 Y CB -0.627 37.098 38.460 -1.226 0.000 0.975 115 Y HN 0.302 nan 8.280 nan 0.000 0.498 116 A N -0.152 122.462 122.820 -0.343 0.000 1.972 116 A HA -0.259 4.061 4.320 0.000 0.000 0.219 116 A C 2.150 179.576 177.584 -0.263 0.000 1.169 116 A CA 1.856 53.723 52.037 -0.283 0.000 0.635 116 A CB -0.872 18.060 19.000 -0.113 0.000 0.810 116 A HN 0.646 nan 8.150 nan 0.000 0.446 117 Q N -0.394 119.294 119.800 -0.186 0.000 2.119 117 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 117 Q C 1.994 177.921 176.000 -0.121 0.000 0.972 117 Q CA 2.132 57.874 55.803 -0.101 0.000 0.847 117 Q CB -0.295 28.436 28.738 -0.012 0.000 0.903 117 Q HN 0.712 nan 8.270 nan 0.000 0.433 118 Q N -0.630 119.062 119.800 -0.180 0.000 2.331 118 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 118 Q C -0.147 175.701 176.000 -0.254 0.000 0.944 118 Q CA 0.514 56.238 55.803 -0.132 0.000 0.892 118 Q CB 0.618 29.379 28.738 0.039 0.000 0.983 118 Q HN 0.331 nan 8.270 nan 0.000 0.482 119 N N 0.283 118.695 118.700 -0.480 0.000 2.723 119 N HA 0.122 4.862 4.740 0.000 0.000 0.290 119 N C -2.338 172.956 175.510 -0.359 0.000 1.882 119 N CA -0.762 52.008 53.050 -0.466 0.000 0.851 119 N CB 1.273 39.296 38.487 -0.774 0.000 1.234 119 N HN 0.126 nan 8.380 nan 0.000 0.491 120 P HA -0.123 nan 4.420 nan 0.000 0.221 120 P C 0.669 177.899 177.300 -0.118 0.000 1.145 120 P CA 1.185 64.193 63.100 -0.154 0.000 0.795 120 P CB 0.512 32.146 31.700 -0.109 0.000 0.775 121 D N -0.621 119.711 120.400 -0.114 0.000 2.355 121 D HA -0.065 4.575 4.640 0.000 0.000 0.218 121 D C 1.092 177.348 176.300 -0.073 0.000 1.004 121 D CA 0.504 54.456 54.000 -0.080 0.000 0.880 121 D CB -0.228 40.532 40.800 -0.067 0.000 0.911 121 D HN -0.073 nan 8.370 nan 0.000 0.528 122 D N -0.286 120.059 120.400 -0.091 0.000 2.349 122 D HA 0.047 4.687 4.640 0.000 0.000 0.214 122 D C 0.161 176.447 176.300 -0.024 0.000 1.063 122 D CA -0.008 53.964 54.000 -0.047 0.000 0.847 122 D CB 0.702 41.496 40.800 -0.011 0.000 0.933 122 D HN 0.240 nan 8.370 nan 0.000 0.513 123 I N 1.348 121.890 120.570 -0.047 0.000 2.325 123 I HA 0.050 4.220 4.170 0.000 0.000 0.291 123 I C 0.969 177.063 176.117 -0.038 0.000 1.019 123 I CA -0.622 60.656 61.300 -0.036 0.000 1.302 123 I CB 0.917 38.885 38.000 -0.052 0.000 1.401 123 I HN -0.229 nan 8.210 nan 0.000 0.485 124 S N 8.272 123.951 115.700 -0.035 0.000 2.558 124 S HA 0.061 4.531 4.470 0.000 0.000 0.293 124 S C -1.267 173.323 174.600 -0.017 0.000 1.292 124 S CA -0.596 57.587 58.200 -0.029 0.000 1.063 124 S CB 0.629 63.807 63.200 -0.036 0.000 0.831 124 S HN 0.403 nan 8.310 nan 0.000 0.499 125 P HA -0.177 nan 4.420 nan 0.000 0.214 125 P C 1.019 178.328 177.300 0.015 0.000 1.163 125 P CA 1.723 64.819 63.100 -0.006 0.000 0.889 125 P CB -0.071 31.626 31.700 -0.004 0.000 0.790 126 E N -1.018 119.214 120.200 0.053 0.000 2.515 126 E HA -0.051 4.300 4.350 0.000 0.000 0.201 126 E C 1.192 177.944 176.600 0.253 0.000 1.071 126 E CA 0.571 57.057 56.400 0.144 0.000 0.880 126 E CB -0.600 29.220 29.700 0.202 0.000 0.828 126 E HN 0.084 nan 8.360 nan 0.000 0.540 127 V N 0.549 120.539 119.914 0.127 0.000 3.605 127 V HA 0.104 4.224 4.120 0.000 0.000 0.284 127 V C 1.864 177.964 176.094 0.010 0.000 1.386 127 V CA 0.067 62.452 62.300 0.142 0.000 1.053 127 V CB -0.046 31.809 31.823 0.054 0.000 0.857 127 V HN 0.197 nan 8.190 nan 0.000 0.436 128 R N 0.967 121.447 120.500 -0.033 0.000 2.096 128 R HA -0.219 4.121 4.340 0.000 0.000 0.235 128 R C 2.235 178.462 176.300 -0.123 0.000 1.127 128 R CA 1.807 57.866 56.100 -0.069 0.000 0.968 128 R CB -0.305 29.957 30.300 -0.063 0.000 0.861 128 R HN 0.745 nan 8.270 nan 0.000 0.440 129 Q N 0.560 120.238 119.800 -0.204 0.000 2.368 129 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 129 Q C 1.584 177.327 176.000 -0.429 0.000 0.982 129 Q CA 1.391 56.993 55.803 -0.335 0.000 0.884 129 Q CB -0.108 28.333 28.738 -0.495 0.000 0.933 129 Q HN 0.187 nan 8.270 nan 0.000 0.460 130 V N 0.620 120.329 119.914 -0.341 0.000 2.591 130 V HA -0.068 4.052 4.120 0.000 0.000 0.249 130 V C 1.210 177.283 176.094 -0.036 0.000 1.053 130 V CA 0.353 62.545 62.300 -0.179 0.000 1.068 130 V CB -0.305 31.531 31.823 0.021 0.000 0.689 130 V HN 0.300 nan 8.190 nan 0.000 0.462 131 L N 2.472 123.667 121.223 -0.045 0.000 2.514 131 L HA 0.192 4.532 4.340 0.000 0.000 0.280 131 L C -1.637 175.227 176.870 -0.010 0.000 1.223 131 L CA -1.007 53.824 54.840 -0.015 0.000 0.864 131 L CB -0.521 41.518 42.059 -0.033 0.000 1.118 131 L HN 0.219 nan 8.230 nan 0.000 0.494 132 P HA 0.365 nan 4.420 nan 0.000 0.287 132 P C -0.803 176.536 177.300 0.065 0.000 1.270 132 P CA -0.511 62.609 63.100 0.033 0.000 0.844 132 P CB 1.775 33.495 31.700 0.034 0.000 1.068 133 V N -0.317 119.654 119.914 0.095 0.000 2.997 133 V HA 0.772 4.892 4.120 0.000 0.000 0.311 133 V C 0.219 176.381 176.094 0.114 0.000 1.066 133 V CA -0.474 61.922 62.300 0.159 0.000 1.039 133 V CB 0.869 32.876 31.823 0.307 0.000 1.081 133 V HN 0.831 nan 8.190 nan 0.000 0.467 134 S N 1.084 116.830 115.700 0.076 0.000 2.671 134 S HA 0.691 5.161 4.470 0.000 0.000 0.299 134 S C 1.026 175.614 174.600 -0.019 0.000 1.116 134 S CA -0.156 58.048 58.200 0.006 0.000 0.912 134 S CB 1.154 64.300 63.200 -0.089 0.000 1.130 134 S HN 1.504 nan 8.310 nan 0.000 0.501 135 G N 0.518 109.285 108.800 -0.055 0.000 2.450 135 G HA2 -0.030 3.930 3.960 0.000 0.000 0.220 135 G HA3 -0.030 3.930 3.960 0.000 0.000 0.220 135 G C 1.435 176.253 174.900 -0.136 0.000 1.130 135 G CA 0.949 46.069 45.100 0.033 0.000 0.760 135 G HN 1.186 nan 8.290 nan 0.000 0.557 136 A N 0.996 123.476 122.820 -0.566 0.000 1.930 136 A HA -0.040 4.281 4.320 0.000 0.000 0.217 136 A C 2.080 179.572 177.584 -0.153 0.000 1.175 136 A CA 1.938 53.737 52.037 -0.397 0.000 0.627 136 A CB -0.324 18.381 19.000 -0.491 0.000 0.815 136 A HN 0.295 nan 8.150 nan 0.000 0.443 137 D N -0.060 120.236 120.400 -0.174 0.000 2.144 137 D HA -0.108 4.532 4.640 0.000 0.000 0.199 137 D C 2.085 178.105 176.300 -0.466 0.000 0.984 137 D CA 1.498 55.347 54.000 -0.252 0.000 0.834 137 D CB -0.330 40.350 40.800 -0.200 0.000 0.955 137 D HN 0.260 nan 8.370 nan 0.000 0.465 138 V N 0.975 120.709 119.914 -0.300 0.000 2.343 138 V HA -0.201 3.919 4.120 0.000 0.000 0.247 138 V C 2.718 178.827 176.094 0.025 0.000 1.051 138 V CA 1.037 63.248 62.300 -0.147 0.000 1.036 138 V CB -0.514 31.410 31.823 0.168 0.000 0.654 138 V HN 0.048 nan 8.190 nan 0.000 0.451 139 V N 0.308 120.286 119.914 0.106 0.000 2.358 139 V HA -0.219 3.901 4.120 0.000 0.000 0.246 139 V C 2.733 178.944 176.094 0.195 0.000 1.047 139 V CA 1.856 64.289 62.300 0.222 0.000 1.035 139 V CB -1.133 30.880 31.823 0.316 0.000 0.658 139 V HN 0.547 nan 8.190 nan 0.000 0.452 140 A N -0.227 122.646 122.820 0.089 0.000 1.883 140 A HA -0.332 3.988 4.320 0.000 0.000 0.217 140 A C 2.136 179.791 177.584 0.119 0.000 1.186 140 A CA 2.516 54.602 52.037 0.082 0.000 0.624 140 A CB -0.877 18.127 19.000 0.008 0.000 0.822 140 A HN 0.740 nan 8.150 nan 0.000 0.444 141 H N -0.106 118.960 119.070 -0.007 0.000 2.353 141 H HA 0.078 4.634 4.556 0.000 0.000 0.300 141 H C 2.136 177.563 175.328 0.165 0.000 1.090 141 H CA 1.846 57.943 56.048 0.081 0.000 1.327 141 H CB -0.320 29.498 29.762 0.093 0.000 1.383 141 H HN 0.377 nan 8.280 nan 0.000 0.508 142 A N -0.320 122.548 122.820 0.080 0.000 1.933 142 A HA -0.213 4.107 4.320 0.000 0.000 0.218 142 A C 2.260 179.957 177.584 0.189 0.000 1.175 142 A CA 1.892 53.989 52.037 0.099 0.000 0.628 142 A CB -0.957 18.166 19.000 0.205 0.000 0.814 142 A HN 0.704 nan 8.150 nan 0.000 0.444 143 H N -0.062 119.096 119.070 0.146 0.000 2.357 143 H HA -0.057 4.499 4.556 0.000 0.000 0.301 143 H C 2.131 177.557 175.328 0.163 0.000 1.082 143 H CA 1.938 58.086 56.048 0.166 0.000 1.342 143 H CB -0.252 29.476 29.762 -0.057 0.000 1.389 143 H HN 0.465 nan 8.280 nan 0.000 0.511 144 R N -0.132 120.351 120.500 -0.028 0.000 2.066 144 R HA -0.057 4.283 4.340 0.000 0.000 0.232 144 R C 0.855 177.193 176.300 0.063 0.000 1.131 144 R CA 0.734 56.830 56.100 -0.006 0.000 0.955 144 R CB -0.542 29.779 30.300 0.034 0.000 0.851 144 R HN 0.295 nan 8.270 nan 0.000 0.432 148 F N 1.379 121.349 119.950 0.033 0.000 2.708 148 F HA 0.512 5.039 4.527 0.000 0.000 0.300 148 F C 1.516 177.465 175.800 0.249 0.000 1.118 148 F CA 0.109 58.223 58.000 0.189 0.000 1.307 148 F CB 0.539 39.592 39.000 0.089 0.000 0.986 148 F HN -0.090 nan 8.300 nan 0.000 0.522 149 L N -2.701 118.634 121.223 0.187 0.000 2.598 149 L HA 0.082 4.422 4.340 0.000 0.000 0.205 149 L C 1.414 178.254 176.870 -0.049 0.000 1.054 149 L CA 0.255 55.120 54.840 0.042 0.000 0.934 149 L CB -0.103 41.944 42.059 -0.020 0.000 1.704 149 L HN -0.056 nan 8.230 nan 0.000 0.491 150 Y N 0.066 120.379 120.300 0.022 0.000 2.153 150 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 150 Y C 2.331 178.226 175.900 -0.008 0.000 1.119 150 Y CA 1.691 59.793 58.100 0.005 0.000 1.116 150 Y CB -0.294 38.169 38.460 0.005 0.000 1.004 150 Y HN -0.192 nan 8.280 nan 0.000 0.501 151 V N -0.386 119.615 119.914 0.145 0.000 2.239 151 V HA -0.056 4.064 4.120 0.000 0.000 0.242 151 V C 0.905 177.011 176.094 0.020 0.000 1.038 151 V CA 1.280 63.607 62.300 0.046 0.000 1.002 151 V CB -1.065 30.745 31.823 -0.022 0.000 0.641 151 V HN 0.277 nan 8.190 nan 0.000 0.449 152 A N 0.974 123.786 122.820 -0.014 0.000 2.277 152 A HA 0.618 4.938 4.320 0.000 0.000 0.318 152 A C 0.190 177.929 177.584 0.259 0.000 1.339 152 A CA -0.123 51.973 52.037 0.099 0.000 0.875 152 A CB 0.494 19.522 19.000 0.048 0.000 1.158 152 A HN 0.471 nan 8.150 nan 0.000 0.514 153 S N 3.169 118.933 115.700 0.105 0.000 2.585 153 S HA 0.570 5.040 4.470 0.000 0.000 0.277 153 S C -1.592 172.765 174.600 -0.405 0.000 1.241 153 S CA -1.157 57.000 58.200 -0.072 0.000 1.041 153 S CB 1.234 64.364 63.200 -0.118 0.000 0.987 153 S HN 0.450 nan 8.310 nan 0.000 0.512 154 P HA -0.021 nan 4.420 nan 0.000 0.218 154 P C 1.587 178.514 177.300 -0.622 0.000 1.149 154 P CA 1.561 63.748 63.100 -1.523 0.000 0.817 154 P CB -0.532 30.263 31.700 -1.508 0.000 0.785 155 G N 0.583 109.149 108.800 -0.390 0.000 2.418 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 155 G C 1.868 176.684 174.900 -0.140 0.000 1.158 155 G CA 0.352 45.322 45.100 -0.217 0.000 0.771 155 G HN 0.229 nan 8.290 nan 0.000 0.545 156 R N -0.470 119.962 120.500 -0.114 0.000 2.115 156 R HA 0.001 4.341 4.340 0.000 0.000 0.230 156 R C 2.756 179.054 176.300 -0.003 0.000 1.111 156 R CA 1.482 57.558 56.100 -0.040 0.000 0.976 156 R CB -0.281 30.014 30.300 -0.009 0.000 0.870 156 R HN 0.299 nan 8.270 nan 0.000 0.445 157 T N 0.997 115.555 114.554 0.006 0.000 2.735 157 T HA -0.029 4.321 4.350 0.000 0.000 0.256 157 T C 1.445 176.177 174.700 0.053 0.000 1.042 157 T CA 0.616 62.776 62.100 0.099 0.000 1.147 157 T CB -0.040 69.011 68.868 0.305 0.000 0.865 157 T HN -0.012 nan 8.240 nan 0.000 0.421 158 L N 1.011 122.227 121.223 -0.012 0.000 2.450 158 L HA 0.186 4.526 4.340 0.000 0.000 0.224 158 L C 2.077 178.935 176.870 -0.020 0.000 1.149 158 L CA 1.192 56.024 54.840 -0.014 0.000 0.816 158 L CB -1.550 40.469 42.059 -0.066 0.000 0.932 158 L HN 0.598 nan 8.230 nan 0.000 0.449 159 G N -0.817 107.966 108.800 -0.027 0.000 2.153 159 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 159 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 159 G C 0.470 175.349 174.900 -0.034 0.000 0.994 159 G CA 0.492 45.579 45.100 -0.022 0.000 0.698 159 G HN 0.439 nan 8.290 nan 0.000 0.521 160 E N 0.000 120.167 120.200 -0.056 0.000 2.725 160 E HA 0.000 4.350 4.350 0.000 0.000 0.291 160 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 160 E CB 0.000 29.654 29.700 -0.078 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440