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 1b66_1_B DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.863 176.870 -0.012 0.000 1.165 7 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 7 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 8 R N 0.326 120.816 120.500 -0.016 0.000 2.744 8 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 8 R C -0.759 175.529 176.300 -0.019 0.000 0.977 8 R CA -1.009 55.082 56.100 -0.015 0.000 0.906 8 R CB 2.401 32.691 30.300 -0.016 0.000 1.197 8 R HN 0.818 nan 8.270 nan 0.000 0.463 9 R N 1.772 122.263 120.500 -0.016 0.000 2.590 9 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 9 R C -0.010 176.276 176.300 -0.023 0.000 1.061 9 R CA 0.122 56.212 56.100 -0.018 0.000 1.081 9 R CB 0.621 30.913 30.300 -0.012 0.000 0.984 9 R HN 0.276 nan 8.270 nan 0.000 0.448 10 R N 0.808 121.290 120.500 -0.029 0.000 2.460 10 R HA 0.628 4.968 4.340 -0.000 0.000 0.303 10 R C -0.811 175.470 176.300 -0.032 0.000 0.968 10 R CA -0.517 55.559 56.100 -0.039 0.000 0.889 10 R CB 2.097 32.362 30.300 -0.059 0.000 1.123 10 R HN 0.668 nan 8.270 nan 0.000 0.455 11 A N 2.452 125.257 122.820 -0.025 0.000 2.564 11 A HA 0.647 4.966 4.320 -0.000 0.000 0.288 11 A C -1.091 176.485 177.584 -0.013 0.000 1.164 11 A CA -0.917 51.107 52.037 -0.021 0.000 0.712 11 A CB 1.602 20.597 19.000 -0.009 0.000 1.303 11 A HN 0.653 nan 8.150 nan 0.000 0.418 12 R N -0.159 120.325 120.500 -0.025 0.000 2.387 12 R HA 0.559 4.899 4.340 -0.000 0.000 0.314 12 R C -1.605 174.704 176.300 0.016 0.000 0.958 12 R CA -0.630 55.456 56.100 -0.023 0.000 0.846 12 R CB 1.764 32.012 30.300 -0.087 0.000 1.147 12 R HN 0.503 nan 8.270 nan 0.000 0.447 13 L N 1.630 122.876 121.223 0.039 0.000 2.325 13 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 13 L C -0.955 175.951 176.870 0.060 0.000 1.004 13 L CA 0.054 54.922 54.840 0.046 0.000 0.823 13 L CB 1.994 44.081 42.059 0.046 0.000 1.236 13 L HN 0.483 nan 8.230 nan 0.000 0.415 14 S N 4.906 120.644 115.700 0.063 0.000 2.532 14 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 14 S C -0.725 173.918 174.600 0.072 0.000 1.083 14 S CA -0.706 57.540 58.200 0.077 0.000 1.025 14 S CB 1.830 65.083 63.200 0.088 0.000 1.056 14 S HN 0.643 nan 8.310 nan 0.000 0.494 15 R N 1.523 122.071 120.500 0.079 0.000 2.628 15 R HA 0.568 4.908 4.340 -0.000 0.000 0.288 15 R C -1.813 174.539 176.300 0.088 0.000 0.980 15 R CA -0.746 55.399 56.100 0.075 0.000 0.891 15 R CB 1.123 31.466 30.300 0.072 0.000 1.188 15 R HN 0.538 nan 8.270 nan 0.000 0.450 16 L N 5.479 126.749 121.223 0.078 0.000 2.309 16 L HA 0.649 4.989 4.340 -0.000 0.000 0.282 16 L C -1.090 175.830 176.870 0.084 0.000 1.036 16 L CA -0.414 54.477 54.840 0.085 0.000 0.806 16 L CB 1.824 43.915 42.059 0.054 0.000 1.220 16 L HN 0.458 nan 8.230 nan 0.000 0.429 17 V N 0.861 120.843 119.914 0.112 0.000 3.078 17 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 17 V C -0.585 175.598 176.094 0.148 0.000 1.138 17 V CA -0.493 61.883 62.300 0.127 0.000 1.007 17 V CB 1.810 33.724 31.823 0.151 0.000 1.045 17 V HN 0.831 nan 8.190 nan 0.000 0.432 18 S N 2.306 118.094 115.700 0.146 0.000 2.521 18 S HA 0.920 5.390 4.470 -0.000 0.000 0.295 18 S C -0.896 173.835 174.600 0.218 0.000 1.098 18 S CA -0.479 57.790 58.200 0.115 0.000 0.999 18 S CB 1.439 64.663 63.200 0.040 0.000 1.034 18 S HN 1.287 nan 8.310 nan 0.000 0.483 19 F N -0.486 119.525 119.950 0.102 0.000 2.588 19 F HA 0.857 5.384 4.527 -0.000 0.000 0.314 19 F C -0.323 175.526 175.800 0.082 0.000 1.069 19 F CA -0.985 57.062 58.000 0.078 0.000 0.931 19 F CB 1.370 40.401 39.000 0.051 0.000 1.260 19 F HN 0.459 nan 8.300 nan 0.000 0.465 20 S N 2.088 117.867 115.700 0.133 0.000 2.462 20 S HA 0.899 5.368 4.470 -0.000 0.000 0.294 20 S C -0.735 173.898 174.600 0.054 0.000 1.144 20 S CA 0.218 58.379 58.200 -0.066 0.000 1.088 20 S CB 0.570 63.535 63.200 -0.391 0.000 1.009 20 S HN 1.518 nan 8.310 nan 0.000 0.484 21 A N 3.150 126.043 122.820 0.121 0.000 2.612 21 A HA 0.790 5.110 4.320 -0.000 0.000 0.293 21 A C -0.463 177.169 177.584 0.079 0.000 1.075 21 A CA -0.631 51.491 52.037 0.142 0.000 0.680 21 A CB 1.195 20.356 19.000 0.269 0.000 1.279 21 A HN 1.332 nan 8.150 nan 0.000 0.411 22 S N -0.065 115.647 115.700 0.020 0.000 2.648 22 S HA 0.981 5.451 4.470 -0.000 0.000 0.305 22 S C -0.446 174.173 174.600 0.032 0.000 1.094 22 S CA 0.081 58.267 58.200 -0.023 0.000 0.983 22 S CB 1.231 64.401 63.200 -0.050 0.000 1.101 22 S HN 2.043 nan 8.310 nan 0.000 0.514 23 H N -1.119 117.777 119.070 -0.291 0.000 2.904 23 H HA 0.653 5.209 4.556 -0.000 0.000 0.290 23 H C -1.287 173.825 175.328 -0.360 0.000 1.437 23 H CA -1.290 54.596 56.048 -0.270 0.000 1.147 23 H CB 1.176 30.808 29.762 -0.218 0.000 1.824 23 H HN 0.834 nan 8.280 nan 0.000 0.505 24 R N 1.790 122.049 120.500 -0.401 0.000 2.575 24 R HA 0.400 4.740 4.340 -0.000 0.000 0.293 24 R C -1.482 174.577 176.300 -0.402 0.000 0.983 24 R CA -0.867 55.012 56.100 -0.367 0.000 0.887 24 R CB 1.657 31.844 30.300 -0.189 0.000 1.184 24 R HN 0.655 nan 8.270 nan 0.000 0.445 25 L N 4.915 125.877 121.223 -0.436 0.000 2.283 25 L HA 0.321 4.661 4.340 -0.000 0.000 0.287 25 L C -0.648 175.775 176.870 -0.746 0.000 1.073 25 L CA -0.187 54.252 54.840 -0.670 0.000 0.822 25 L CB 0.417 42.069 42.059 -0.679 0.000 1.186 25 L HN 0.659 nan 8.230 nan 0.000 0.436 26 H N 1.666 120.305 119.070 -0.718 0.000 3.087 26 H HA 0.268 4.823 4.556 -0.000 0.000 0.348 26 H C -1.214 174.028 175.328 -0.143 0.000 1.092 26 H CA -0.387 55.453 56.048 -0.346 0.000 1.285 26 H CB 1.889 31.559 29.762 -0.153 0.000 1.875 26 H HN 0.395 nan 8.280 nan 0.000 0.512 27 S N 5.482 121.026 115.700 -0.259 0.000 2.456 27 S HA 0.313 4.783 4.470 -0.000 0.000 0.316 27 S C -1.875 172.576 174.600 -0.249 0.000 1.089 27 S CA -1.650 56.479 58.200 -0.118 0.000 1.101 27 S CB 1.104 64.364 63.200 0.099 0.000 0.995 27 S HN 0.645 nan 8.310 nan 0.000 0.468 28 P HA -0.050 nan 4.420 nan 0.000 0.226 28 P C 1.352 178.622 177.300 -0.050 0.000 1.153 28 P CA 0.625 63.680 63.100 -0.076 0.000 0.777 28 P CB 0.091 31.789 31.700 -0.004 0.000 0.794 29 S N -1.237 114.440 115.700 -0.038 0.000 2.428 29 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 29 S C 0.919 175.504 174.600 -0.024 0.000 1.014 29 S CA 0.363 58.551 58.200 -0.020 0.000 0.957 29 S CB -0.607 62.589 63.200 -0.007 0.000 0.784 29 S HN -0.103 nan 8.310 nan 0.000 0.499 30 L N 2.343 123.542 121.223 -0.041 0.000 2.416 30 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 30 L C 0.779 177.626 176.870 -0.038 0.000 1.093 30 L CA -0.075 54.744 54.840 -0.034 0.000 0.801 30 L CB 1.387 43.433 42.059 -0.022 0.000 1.191 30 L HN 0.344 nan 8.230 nan 0.000 0.459 31 S N 0.188 115.883 115.700 -0.008 0.000 2.681 31 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 31 S C 1.168 175.798 174.600 0.049 0.000 1.209 31 S CA -0.124 58.086 58.200 0.017 0.000 0.988 31 S CB 0.922 64.132 63.200 0.017 0.000 1.006 31 S HN 0.705 nan 8.310 nan 0.000 0.558 32 A N 0.238 123.106 122.820 0.080 0.000 1.917 32 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 32 A C 2.124 179.763 177.584 0.092 0.000 1.182 32 A CA 1.975 54.083 52.037 0.118 0.000 0.633 32 A CB -1.203 17.852 19.000 0.091 0.000 0.819 32 A HN 0.987 nan 8.150 nan 0.000 0.448 33 E N -0.533 119.699 120.200 0.054 0.000 2.107 33 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 33 E C 1.934 178.550 176.600 0.027 0.000 0.982 33 E CA 0.994 57.416 56.400 0.037 0.000 0.809 33 E CB -0.067 29.645 29.700 0.021 0.000 0.756 33 E HN 0.758 nan 8.360 nan 0.000 0.459 34 E N 0.405 120.615 120.200 0.016 0.000 2.051 34 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 34 E C 2.047 178.640 176.600 -0.011 0.000 0.991 34 E CA 0.830 57.221 56.400 -0.014 0.000 0.799 34 E CB -0.060 29.626 29.700 -0.024 0.000 0.748 34 E HN 0.227 nan 8.360 nan 0.000 0.449 35 N N 0.841 119.579 118.700 0.063 0.000 2.205 35 N HA -0.172 4.567 4.740 -0.000 0.000 0.186 35 N C 1.893 177.540 175.510 0.228 0.000 1.015 35 N CA 0.785 53.963 53.050 0.214 0.000 0.862 35 N CB -0.116 38.541 38.487 0.284 0.000 0.986 35 N HN 0.096 nan 8.380 nan 0.000 0.429 36 L N 1.816 123.121 121.223 0.136 0.000 2.044 36 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 36 L C 2.345 179.241 176.870 0.044 0.000 1.075 36 L CA 1.641 56.543 54.840 0.103 0.000 0.747 36 L CB -0.506 41.596 42.059 0.070 0.000 0.903 36 L HN -0.010 nan 8.230 nan 0.000 0.435 37 K N -0.969 119.431 120.400 0.001 0.000 2.009 37 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 37 K C 1.865 178.410 176.600 -0.090 0.000 1.049 37 K CA 2.221 58.485 56.287 -0.038 0.000 0.929 37 K CB -0.227 32.244 32.500 -0.048 0.000 0.714 37 K HN 0.251 nan 8.250 nan 0.000 0.440 38 V N 0.511 120.312 119.914 -0.188 0.000 2.244 38 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 38 V C 2.015 177.867 176.094 -0.404 0.000 1.042 38 V CA 1.803 63.861 62.300 -0.404 0.000 1.006 38 V CB -0.510 30.856 31.823 -0.761 0.000 0.641 38 V HN 0.258 nan 8.190 nan 0.000 0.446 39 F N 0.344 120.307 119.950 0.022 0.000 2.743 39 F HA 0.454 4.981 4.527 -0.000 0.000 0.297 39 F C 1.825 177.633 175.800 0.012 0.000 1.131 39 F CA 0.273 58.289 58.000 0.027 0.000 1.426 39 F CB -1.099 37.930 39.000 0.048 0.000 1.116 39 F HN 0.273 nan 8.300 nan 0.000 0.583 40 G N 1.960 110.839 108.800 0.133 0.000 2.652 40 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.318 40 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.318 40 G C 1.487 176.422 174.900 0.058 0.000 1.295 40 G CA 0.942 46.084 45.100 0.071 0.000 0.999 40 G HN 0.459 nan 8.290 nan 0.000 0.548 41 K N 0.009 120.414 120.400 0.007 0.000 2.211 41 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 41 K C 2.681 179.211 176.600 -0.115 0.000 1.047 41 K CA 2.468 58.726 56.287 -0.048 0.000 0.935 41 K CB -0.985 31.471 32.500 -0.073 0.000 0.728 41 K HN 1.130 nan 8.250 nan 0.000 0.452 42 C N 2.290 121.537 119.300 -0.088 0.000 2.491 42 C HA 0.113 4.573 4.460 -0.000 0.000 0.277 42 C C 2.034 177.055 174.990 0.052 0.000 1.455 42 C CA 0.563 59.506 59.018 -0.126 0.000 1.758 42 C CB -1.393 26.372 27.740 0.041 0.000 1.745 42 C HN 0.672 nan 8.230 nan 0.000 0.558 43 N N 1.264 120.008 118.700 0.073 0.000 2.370 43 N HA -0.050 4.690 4.740 -0.000 0.000 0.198 43 N C 0.103 175.630 175.510 0.028 0.000 1.156 43 N CA -0.089 53.013 53.050 0.086 0.000 0.839 43 N CB -0.334 38.273 38.487 0.200 0.000 0.989 43 N HN 0.600 nan 8.380 nan 0.000 0.468 44 N N 1.924 120.637 118.700 0.022 0.000 2.301 44 N HA -0.030 4.709 4.740 -0.000 0.000 0.267 44 N C -1.684 173.815 175.510 -0.018 0.000 1.304 44 N CA -0.978 52.078 53.050 0.008 0.000 0.851 44 N CB 1.054 39.555 38.487 0.024 0.000 1.070 44 N HN 0.059 nan 8.380 nan 0.000 0.483 45 P HA -0.196 nan 4.420 nan 0.000 0.217 45 P C 0.240 177.497 177.300 -0.072 0.000 1.158 45 P CA 1.406 64.456 63.100 -0.085 0.000 0.887 45 P CB 0.163 31.824 31.700 -0.065 0.000 0.792 46 N N -1.085 117.591 118.700 -0.039 0.000 2.383 46 N HA 0.127 4.866 4.740 -0.000 0.000 0.192 46 N C 1.018 176.511 175.510 -0.029 0.000 1.141 46 N CA 1.063 54.093 53.050 -0.033 0.000 0.851 46 N CB 0.059 38.533 38.487 -0.021 0.000 0.976 46 N HN 0.143 nan 8.380 nan 0.000 0.465 47 G N 0.759 109.547 108.800 -0.019 0.000 2.728 47 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.294 47 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.294 47 G C -0.795 174.141 174.900 0.060 0.000 1.342 47 G CA -0.156 44.924 45.100 -0.033 0.000 0.866 47 G HN 0.539 nan 8.290 nan 0.000 0.534 48 H N -2.019 117.013 119.070 -0.064 0.000 2.863 48 H HA 0.788 5.344 4.556 -0.000 0.000 0.274 48 H C 0.178 175.443 175.328 -0.105 0.000 1.457 48 H CA -0.047 55.945 56.048 -0.094 0.000 1.151 48 H CB 1.163 30.855 29.762 -0.117 0.000 1.844 48 H HN 2.206 nan 8.280 nan 0.000 0.562 49 G N -0.830 107.836 108.800 -0.222 0.000 2.721 49 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 49 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 49 G C -1.828 172.620 174.900 -0.754 0.000 1.383 49 G CA -0.659 44.215 45.100 -0.376 0.000 0.788 49 G HN 0.795 nan 8.290 nan 0.000 0.500 50 H N -0.540 118.420 119.070 -0.183 0.000 3.017 50 H HA 0.350 4.906 4.556 -0.000 0.000 0.346 50 H C -1.020 174.097 175.328 -0.352 0.000 1.286 50 H CA -0.801 55.027 56.048 -0.367 0.000 1.120 50 H CB 2.007 31.256 29.762 -0.856 0.000 1.860 50 H HN 0.346 nan 8.280 nan 0.000 0.542 51 N N 1.768 120.356 118.700 -0.186 0.000 2.678 51 N HA 0.135 4.875 4.740 -0.000 0.000 0.231 51 N C -0.850 174.496 175.510 -0.272 0.000 1.038 51 N CA -0.164 52.780 53.050 -0.177 0.000 0.932 51 N CB 0.302 38.722 38.487 -0.111 0.000 1.176 51 N HN 0.310 nan 8.380 nan 0.000 0.511 52 Y N 1.010 121.018 120.300 -0.486 0.000 2.346 52 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 52 Y C 1.099 176.762 175.900 -0.395 0.000 1.178 52 Y CA 0.219 57.967 58.100 -0.587 0.000 1.331 52 Y CB 1.059 38.724 38.460 -1.325 0.000 1.253 52 Y HN -0.000 nan 8.280 nan 0.000 0.529 53 K N 2.656 123.063 120.400 0.012 0.000 2.292 53 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 53 K C -1.530 175.226 176.600 0.259 0.000 0.940 53 K CA -0.876 55.452 56.287 0.069 0.000 0.811 53 K CB 2.350 34.798 32.500 -0.086 0.000 1.120 53 K HN 0.320 nan 8.250 nan 0.000 0.428 54 V N 2.777 122.842 119.914 0.253 0.000 2.577 54 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 54 V C -0.551 175.684 176.094 0.236 0.000 1.042 54 V CA -0.999 61.474 62.300 0.288 0.000 0.872 54 V CB 1.947 33.956 31.823 0.310 0.000 0.998 54 V HN 0.453 nan 8.190 nan 0.000 0.423 55 V N 5.483 125.545 119.914 0.246 0.000 2.384 55 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 55 V C -0.145 176.045 176.094 0.161 0.000 1.020 55 V CA -0.557 61.860 62.300 0.195 0.000 0.850 55 V CB 1.867 33.824 31.823 0.225 0.000 0.987 55 V HN 0.616 nan 8.190 nan 0.000 0.436 56 V N 4.375 124.366 119.914 0.129 0.000 2.398 56 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 56 V C 0.250 176.400 176.094 0.093 0.000 1.026 56 V CA -0.185 62.175 62.300 0.101 0.000 0.868 56 V CB 2.046 33.912 31.823 0.071 0.000 0.982 56 V HN 0.949 nan 8.190 nan 0.000 0.443 57 T N 6.309 120.923 114.554 0.100 0.000 2.792 57 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 57 T C -0.391 174.365 174.700 0.093 0.000 0.990 57 T CA -0.224 61.947 62.100 0.119 0.000 0.960 57 T CB 1.222 70.214 68.868 0.207 0.000 0.939 57 T HN 0.597 nan 8.240 nan 0.000 0.439 58 I N 0.370 120.985 120.570 0.073 0.000 2.797 58 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 58 I C -0.255 175.938 176.117 0.128 0.000 1.033 58 I CA -0.994 60.350 61.300 0.073 0.000 1.071 58 I CB 1.690 39.717 38.000 0.045 0.000 1.255 58 I HN 0.851 nan 8.210 nan 0.000 0.445 59 H N 1.281 120.362 119.070 0.018 0.000 2.894 59 H HA 1.010 5.566 4.556 -0.000 0.000 0.368 59 H C -0.362 174.948 175.328 -0.029 0.000 1.181 59 H CA -1.249 54.773 56.048 -0.044 0.000 1.146 59 H CB 2.180 31.857 29.762 -0.141 0.000 1.839 59 H HN 1.127 nan 8.280 nan 0.000 0.557 60 G N 0.516 109.313 108.800 -0.004 0.000 2.327 60 G HA2 0.118 4.078 3.960 -0.000 0.000 0.291 60 G HA3 0.118 4.078 3.960 -0.000 0.000 0.291 60 G C -1.648 173.221 174.900 -0.051 0.000 1.290 60 G CA -1.119 43.934 45.100 -0.079 0.000 0.857 60 G HN 0.693 nan 8.290 nan 0.000 0.520 61 E N -0.438 119.734 120.200 -0.047 0.000 2.354 61 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 61 E C 0.006 176.597 176.600 -0.015 0.000 1.036 61 E CA -0.286 56.095 56.400 -0.032 0.000 0.876 61 E CB 1.689 31.371 29.700 -0.031 0.000 1.009 61 E HN 0.337 nan 8.360 nan 0.000 0.416 62 I N 2.918 123.481 120.570 -0.012 0.000 2.436 62 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 62 I C 0.752 176.867 176.117 -0.004 0.000 1.083 62 I CA -0.057 61.240 61.300 -0.004 0.000 1.372 62 I CB 0.196 38.194 38.000 -0.004 0.000 1.408 62 I HN 0.456 nan 8.210 nan 0.000 0.516 63 D N 9.842 130.242 120.400 -0.000 0.000 2.488 63 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 63 D C -1.405 174.894 176.300 -0.001 0.000 1.138 63 D CA -0.963 53.037 54.000 -0.001 0.000 0.873 63 D CB 1.456 42.258 40.800 0.003 0.000 1.183 63 D HN 0.348 nan 8.370 nan 0.000 0.458 64 P HA -0.053 nan 4.420 nan 0.000 0.233 64 P C 1.173 178.473 177.300 -0.001 0.000 1.167 64 P CA 0.293 63.392 63.100 -0.002 0.000 0.770 64 P CB 0.636 32.335 31.700 -0.003 0.000 0.837 65 V N 0.347 120.261 119.914 -0.000 0.000 2.690 65 V HA -0.052 4.068 4.120 -0.000 0.000 0.240 65 V C 2.695 178.790 176.094 0.001 0.000 1.078 65 V CA 2.199 64.499 62.300 0.000 0.000 1.102 65 V CB -1.068 30.755 31.823 0.000 0.000 0.800 65 V HN 0.218 nan 8.190 nan 0.000 0.479 66 T N -2.309 112.246 114.554 0.002 0.000 3.054 66 T HA 0.220 4.570 4.350 -0.000 0.000 0.259 66 T C 1.600 176.303 174.700 0.005 0.000 1.092 66 T CA 1.001 63.103 62.100 0.004 0.000 1.121 66 T CB 0.434 69.305 68.868 0.005 0.000 0.912 66 T HN 1.040 nan 8.240 nan 0.000 0.489 67 G N 1.658 110.461 108.800 0.004 0.000 2.160 67 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 67 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 67 G C -0.092 174.812 174.900 0.007 0.000 1.008 67 G CA 0.453 45.555 45.100 0.005 0.000 0.724 67 G HN 0.617 nan 8.290 nan 0.000 0.514 68 M N -0.654 118.951 119.600 0.009 0.000 2.508 68 M HA 0.510 4.990 4.480 -0.000 0.000 0.327 68 M C 1.445 177.754 176.300 0.015 0.000 1.160 68 M CA -0.964 54.344 55.300 0.014 0.000 0.980 68 M CB 2.135 34.745 32.600 0.017 0.000 1.693 68 M HN -0.140 nan 8.290 nan 0.000 0.452 69 V N 1.422 121.348 119.914 0.020 0.000 2.488 69 V HA 0.107 4.227 4.120 -0.000 0.000 0.246 69 V C 0.483 176.596 176.094 0.031 0.000 1.046 69 V CA 1.222 63.535 62.300 0.022 0.000 1.053 69 V CB 0.136 31.976 31.823 0.028 0.000 0.679 69 V HN 0.864 nan 8.190 nan 0.000 0.458 70 M N -0.261 119.363 119.600 0.041 0.000 2.365 70 M HA 0.348 4.828 4.480 -0.000 0.000 0.288 70 M C -1.394 174.937 176.300 0.051 0.000 1.152 70 M CA -0.494 54.840 55.300 0.057 0.000 0.948 70 M CB 1.681 34.330 32.600 0.082 0.000 1.729 70 M HN 0.081 nan 8.290 nan 0.000 0.487 71 N N 3.970 122.697 118.700 0.045 0.000 2.434 71 N HA 0.091 4.831 4.740 -0.000 0.000 0.268 71 N C 0.690 176.220 175.510 0.034 0.000 1.256 71 N CA 0.345 53.413 53.050 0.029 0.000 0.914 71 N CB 0.628 39.123 38.487 0.013 0.000 1.088 71 N HN 0.844 nan 8.380 nan 0.000 0.478 72 L N 2.754 123.995 121.223 0.030 0.000 2.263 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 72 L C 2.021 178.902 176.870 0.019 0.000 1.111 72 L CA 1.094 55.954 54.840 0.034 0.000 0.773 72 L CB -0.320 41.757 42.059 0.030 0.000 0.906 72 L HN 0.563 nan 8.230 nan 0.000 0.439 73 T N -1.065 113.488 114.554 -0.001 0.000 2.708 73 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 73 T C 1.416 176.079 174.700 -0.061 0.000 1.037 73 T CA 1.501 63.586 62.100 -0.025 0.000 1.146 73 T CB -0.170 68.680 68.868 -0.030 0.000 0.865 73 T HN 0.342 nan 8.240 nan 0.000 0.435 74 D N 0.915 121.274 120.400 -0.068 0.000 2.117 74 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 74 D C 2.025 178.249 176.300 -0.127 0.000 0.987 74 D CA 0.524 54.419 54.000 -0.175 0.000 0.829 74 D CB -0.503 40.246 40.800 -0.085 0.000 0.961 74 D HN 0.144 nan 8.370 nan 0.000 0.460 75 L N 1.395 122.670 121.223 0.086 0.000 2.046 75 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 75 L C 1.910 178.851 176.870 0.118 0.000 1.077 75 L CA 1.741 56.701 54.840 0.200 0.000 0.747 75 L CB -0.391 41.751 42.059 0.138 0.000 0.896 75 L HN -0.115 nan 8.230 nan 0.000 0.432 76 K N -0.440 119.984 120.400 0.040 0.000 2.032 76 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 76 K C 1.923 178.524 176.600 0.001 0.000 1.048 76 K CA 2.032 58.334 56.287 0.025 0.000 0.927 76 K CB -0.205 32.298 32.500 0.006 0.000 0.712 76 K HN 0.506 nan 8.250 nan 0.000 0.441 77 E N -0.171 119.981 120.200 -0.079 0.000 2.058 77 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 77 E C 2.047 178.601 176.600 -0.076 0.000 0.997 77 E CA 1.393 57.717 56.400 -0.128 0.000 0.801 77 E CB -0.236 29.314 29.700 -0.250 0.000 0.746 77 E HN 0.313 nan 8.360 nan 0.000 0.450 78 Y N 0.520 120.808 120.300 -0.020 0.000 2.128 78 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 78 Y C 2.361 178.240 175.900 -0.035 0.000 1.154 78 Y CA 1.227 59.306 58.100 -0.034 0.000 1.149 78 Y CB -0.433 38.002 38.460 -0.041 0.000 0.976 78 Y HN 0.036 nan 8.280 nan 0.000 0.505 79 M N -0.874 118.820 119.600 0.157 0.000 2.229 79 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 79 M C 2.055 178.387 176.300 0.054 0.000 1.063 79 M CA 1.605 56.956 55.300 0.086 0.000 1.114 79 M CB -0.231 32.422 32.600 0.089 0.000 1.387 79 M HN 0.097 nan 8.290 nan 0.000 0.420 80 E N 0.968 121.194 120.200 0.044 0.000 2.077 80 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 80 E C 1.758 178.368 176.600 0.016 0.000 0.989 80 E CA 1.608 58.024 56.400 0.026 0.000 0.800 80 E CB 0.047 29.753 29.700 0.011 0.000 0.746 80 E HN 0.404 nan 8.360 nan 0.000 0.452 81 E N -0.466 119.745 120.200 0.020 0.000 2.112 81 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 81 E C 1.704 178.305 176.600 0.002 0.000 0.979 81 E CA 1.340 57.748 56.400 0.014 0.000 0.814 81 E CB -0.346 29.370 29.700 0.025 0.000 0.762 81 E HN 0.243 nan 8.360 nan 0.000 0.460 82 A N -0.396 122.423 122.820 -0.001 0.000 2.021 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 82 A C 1.939 179.495 177.584 -0.048 0.000 1.163 82 A CA 0.949 52.956 52.037 -0.049 0.000 0.676 82 A CB -0.092 18.867 19.000 -0.068 0.000 0.818 82 A HN 0.324 nan 8.150 nan 0.000 0.453 83 I N -2.380 118.168 120.570 -0.036 0.000 3.650 83 I HA 0.032 4.202 4.170 -0.000 0.000 0.261 83 I C 2.171 178.192 176.117 -0.160 0.000 1.154 83 I CA 0.090 61.330 61.300 -0.100 0.000 1.418 83 I CB -0.266 37.709 38.000 -0.041 0.000 1.539 83 I HN 0.045 nan 8.210 nan 0.000 0.449 84 M N 1.444 121.012 119.600 -0.053 0.000 2.067 84 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 84 M C 2.294 178.583 176.300 -0.019 0.000 1.069 84 M CA 1.857 57.148 55.300 -0.015 0.000 1.117 84 M CB -1.244 31.383 32.600 0.045 0.000 1.334 84 M HN 0.156 nan 8.290 nan 0.000 0.407 85 K N 0.260 120.655 120.400 -0.008 0.000 2.009 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 85 K C -0.722 175.876 176.600 -0.003 0.000 1.049 85 K CA 1.662 57.951 56.287 0.002 0.000 0.929 85 K CB -0.894 31.610 32.500 0.006 0.000 0.714 85 K HN 0.213 nan 8.250 nan 0.000 0.440 86 P HA -0.039 nan 4.420 nan 0.000 0.235 86 P C 1.084 178.344 177.300 -0.067 0.000 1.177 86 P CA 1.016 64.120 63.100 0.007 0.000 0.785 86 P CB 0.284 32.041 31.700 0.096 0.000 0.885 87 L N -1.213 119.900 121.223 -0.184 0.000 2.609 87 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 87 L C 0.797 177.557 176.870 -0.184 0.000 1.064 87 L CA -0.130 54.499 54.840 -0.352 0.000 0.873 87 L CB -0.410 41.077 42.059 -0.955 0.000 1.139 87 L HN -0.123 nan 8.230 nan 0.000 0.490 88 D N 0.155 120.516 120.400 -0.064 0.000 2.417 88 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 88 D C -0.027 176.408 176.300 0.225 0.000 1.166 88 D CA 0.324 54.421 54.000 0.161 0.000 0.881 88 D CB 0.149 41.080 40.800 0.218 0.000 1.164 88 D HN 0.152 nan 8.370 nan 0.000 0.467 89 H N 1.425 120.569 119.070 0.123 0.000 2.819 89 H HA -0.146 4.410 4.556 -0.000 0.000 0.315 89 H C -0.588 174.770 175.328 0.051 0.000 1.242 89 H CA 0.930 57.026 56.048 0.080 0.000 1.157 89 H CB -0.626 29.170 29.762 0.057 0.000 1.451 89 H HN 0.254 nan 8.280 nan 0.000 0.430 90 K N 0.505 120.958 120.400 0.087 0.000 2.444 90 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 90 K C 0.032 176.645 176.600 0.021 0.000 0.993 90 K CA -1.061 55.255 56.287 0.048 0.000 0.847 90 K CB 1.524 34.032 32.500 0.014 0.000 1.340 90 K HN 0.156 nan 8.250 nan 0.000 0.446 91 N N 2.253 120.958 118.700 0.010 0.000 2.437 91 N HA 0.162 4.901 4.740 -0.000 0.000 0.259 91 N C 0.857 176.353 175.510 -0.023 0.000 0.983 91 N CA -0.098 52.949 53.050 -0.005 0.000 0.937 91 N CB 0.690 39.178 38.487 0.000 0.000 1.122 91 N HN 0.514 nan 8.380 nan 0.000 0.499 92 L N 2.017 123.197 121.223 -0.073 0.000 2.042 92 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 92 L C 1.153 178.004 176.870 -0.031 0.000 1.076 92 L CA 1.163 55.904 54.840 -0.164 0.000 0.749 92 L CB -0.127 41.642 42.059 -0.483 0.000 0.893 92 L HN 0.523 nan 8.230 nan 0.000 0.432 93 D N -0.331 120.064 120.400 -0.008 0.000 2.347 93 D HA -0.016 4.623 4.640 -0.000 0.000 0.213 93 D C 2.022 178.361 176.300 0.066 0.000 0.985 93 D CA 0.898 54.938 54.000 0.067 0.000 0.879 93 D CB 0.437 41.256 40.800 0.032 0.000 0.919 93 D HN 0.423 nan 8.370 nan 0.000 0.526 94 L N -0.020 121.228 121.223 0.041 0.000 2.685 94 L HA 0.134 4.474 4.340 -0.000 0.000 0.235 94 L C 1.133 178.026 176.870 0.039 0.000 1.070 94 L CA 0.272 55.133 54.840 0.036 0.000 0.888 94 L CB 0.423 42.493 42.059 0.018 0.000 1.203 94 L HN -0.258 nan 8.230 nan 0.000 0.499 95 D N 0.049 120.472 120.400 0.039 0.000 2.389 95 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 95 D C 0.374 176.703 176.300 0.048 0.000 1.055 95 D CA 0.600 54.622 54.000 0.037 0.000 0.856 95 D CB 1.424 42.240 40.800 0.027 0.000 0.957 95 D HN 0.007 nan 8.370 nan 0.000 0.509 96 V N 2.428 122.388 119.914 0.076 0.000 2.313 96 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 96 V C -1.588 174.579 176.094 0.121 0.000 1.017 96 V CA -1.353 61.006 62.300 0.098 0.000 0.823 96 V CB 1.996 33.894 31.823 0.124 0.000 1.010 96 V HN -0.198 nan 8.190 nan 0.000 0.443 97 P HA -0.230 nan 4.420 nan 0.000 0.216 97 P C 1.507 178.837 177.300 0.050 0.000 1.154 97 P CA 1.395 64.538 63.100 0.071 0.000 0.865 97 P CB 0.088 31.829 31.700 0.068 0.000 0.789 98 Y N -0.637 119.603 120.300 -0.100 0.000 2.193 98 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 98 Y C 1.577 177.231 175.900 -0.410 0.000 1.166 98 Y CA 1.555 59.497 58.100 -0.264 0.000 1.181 98 Y CB -0.890 37.382 38.460 -0.313 0.000 0.976 98 Y HN -0.136 nan 8.280 nan 0.000 0.520 99 F N -0.556 119.460 119.950 0.109 0.000 2.773 99 F HA 0.224 4.751 4.527 -0.000 0.000 0.304 99 F C 2.169 177.957 175.800 -0.019 0.000 1.129 99 F CA 0.335 58.357 58.000 0.035 0.000 1.378 99 F CB -0.824 38.195 39.000 0.031 0.000 1.095 99 F HN 0.134 nan 8.300 nan 0.000 0.565 100 A N 0.782 123.636 122.820 0.057 0.000 1.908 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 100 A C 1.277 178.866 177.584 0.009 0.000 1.181 100 A CA 2.180 54.237 52.037 0.034 0.000 0.627 100 A CB -0.749 18.254 19.000 0.004 0.000 0.818 100 A HN 0.466 nan 8.150 nan 0.000 0.445 101 D N -2.446 117.924 120.400 -0.051 0.000 2.650 101 D HA 0.402 5.042 4.640 -0.000 0.000 0.265 101 D C -0.585 175.669 176.300 -0.077 0.000 1.339 101 D CA -0.257 53.710 54.000 -0.055 0.000 0.816 101 D CB 0.442 41.202 40.800 -0.067 0.000 1.091 101 D HN 0.033 nan 8.370 nan 0.000 0.483 102 V N 0.890 120.778 119.914 -0.045 0.000 2.569 102 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 102 V C 0.192 176.411 176.094 0.209 0.000 1.044 102 V CA -1.130 61.171 62.300 0.001 0.000 0.874 102 V CB 2.094 33.790 31.823 -0.212 0.000 1.002 102 V HN 0.070 nan 8.190 nan 0.000 0.424 103 V N 4.280 124.291 119.914 0.161 0.000 2.599 103 V HA 0.038 4.158 4.120 -0.000 0.000 0.300 103 V C 1.250 177.489 176.094 0.241 0.000 1.034 103 V CA 0.588 62.967 62.300 0.131 0.000 1.115 103 V CB 1.539 33.418 31.823 0.093 0.000 0.934 103 V HN 1.092 nan 8.190 nan 0.000 0.485 104 S N 2.218 118.001 115.700 0.137 0.000 2.994 104 S HA 0.121 4.590 4.470 -0.000 0.000 0.247 104 S C 0.587 175.270 174.600 0.139 0.000 1.323 104 S CA -0.319 57.892 58.200 0.018 0.000 1.246 104 S CB -0.871 62.137 63.200 -0.321 0.000 0.994 104 S HN 0.943 nan 8.310 nan 0.000 0.484 105 T N -1.170 113.495 114.554 0.185 0.000 2.748 105 T HA 0.157 4.507 4.350 -0.000 0.000 0.304 105 T C 1.435 176.232 174.700 0.162 0.000 1.041 105 T CA -0.092 62.130 62.100 0.204 0.000 1.033 105 T CB 0.020 69.008 68.868 0.200 0.000 0.995 105 T HN 0.274 nan 8.240 nan 0.000 0.536 106 T N 0.627 115.269 114.554 0.147 0.000 2.833 106 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 106 T C 1.820 176.584 174.700 0.107 0.000 1.054 106 T CA 1.624 63.798 62.100 0.124 0.000 1.135 106 T CB -0.399 68.518 68.868 0.082 0.000 0.869 106 T HN 0.713 nan 8.240 nan 0.000 0.466 107 E N 1.463 121.722 120.200 0.098 0.000 2.058 107 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 107 E C 2.291 178.924 176.600 0.056 0.000 0.997 107 E CA 1.036 57.474 56.400 0.063 0.000 0.801 107 E CB -0.188 29.548 29.700 0.059 0.000 0.746 107 E HN 0.321 nan 8.360 nan 0.000 0.450 108 N N -0.153 118.635 118.700 0.148 0.000 2.331 108 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 108 N C 1.698 177.413 175.510 0.342 0.000 1.019 108 N CA 0.591 53.795 53.050 0.257 0.000 0.881 108 N CB -0.066 38.673 38.487 0.419 0.000 0.972 108 N HN 0.023 nan 8.380 nan 0.000 0.435 109 V N 1.386 121.464 119.914 0.274 0.000 2.358 109 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 109 V C 2.414 178.628 176.094 0.201 0.000 1.047 109 V CA 1.716 64.158 62.300 0.237 0.000 1.035 109 V CB -0.909 30.921 31.823 0.012 0.000 0.658 109 V HN 0.261 nan 8.190 nan 0.000 0.452 110 A N -0.206 122.696 122.820 0.137 0.000 1.902 110 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 110 A C 2.402 180.037 177.584 0.085 0.000 1.181 110 A CA 2.127 54.248 52.037 0.139 0.000 0.623 110 A CB -0.695 18.381 19.000 0.126 0.000 0.818 110 A HN 0.325 nan 8.150 nan 0.000 0.443 111 V N -1.312 118.518 119.914 -0.140 0.000 2.295 111 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 111 V C 2.370 178.405 176.094 -0.098 0.000 1.049 111 V CA 2.126 64.218 62.300 -0.345 0.000 1.024 111 V CB -1.038 30.527 31.823 -0.431 0.000 0.648 111 V HN 0.742 nan 8.190 nan 0.000 0.447 112 Y N 0.617 120.745 120.300 -0.287 0.000 2.128 112 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 112 Y C 2.250 178.004 175.900 -0.243 0.000 1.154 112 Y CA 1.904 59.665 58.100 -0.565 0.000 1.149 112 Y CB -0.266 37.718 38.460 -0.792 0.000 0.976 112 Y HN 0.187 nan 8.280 nan 0.000 0.505 113 I N -0.637 119.935 120.570 0.002 0.000 2.226 113 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 113 I C 2.520 178.607 176.117 -0.049 0.000 1.100 113 I CA 1.458 62.733 61.300 -0.041 0.000 1.374 113 I CB -0.714 37.359 38.000 0.122 0.000 1.057 113 I HN 0.536 nan 8.210 nan 0.000 0.413 114 W N 2.588 123.850 121.300 -0.063 0.000 2.335 114 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 114 W C 2.198 178.669 176.519 -0.079 0.000 1.213 114 W CA 1.884 59.232 57.345 0.005 0.000 1.274 114 W CB -0.314 29.284 29.460 0.229 0.000 1.148 114 W HN 0.227 nan 8.180 nan 0.000 0.498 115 E N -0.038 120.216 120.200 0.090 0.000 2.110 115 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 115 E C 1.800 178.263 176.600 -0.228 0.000 0.988 115 E CA 1.378 57.753 56.400 -0.041 0.000 0.804 115 E CB -0.359 29.305 29.700 -0.061 0.000 0.745 115 E HN 0.201 nan 8.360 nan 0.000 0.458 116 N N 0.756 119.233 118.700 -0.373 0.000 2.106 116 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 116 N C 1.877 177.232 175.510 -0.257 0.000 1.029 116 N CA 0.828 53.662 53.050 -0.359 0.000 0.848 116 N CB -0.224 37.983 38.487 -0.468 0.000 1.007 116 N HN 0.110 nan 8.380 nan 0.000 0.423 117 L N 0.798 121.853 121.223 -0.279 0.000 2.083 117 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 117 L C 2.238 178.894 176.870 -0.357 0.000 1.083 117 L CA 0.930 55.588 54.840 -0.302 0.000 0.752 117 L CB -0.330 41.529 42.059 -0.334 0.000 0.899 117 L HN 0.146 nan 8.230 nan 0.000 0.433 118 Q N 0.142 119.705 119.800 -0.394 0.000 2.226 118 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 118 Q C 2.269 178.149 176.000 -0.200 0.000 0.975 118 Q CA 1.351 56.959 55.803 -0.326 0.000 0.866 118 Q CB -0.219 28.355 28.738 -0.273 0.000 0.915 118 Q HN 0.528 nan 8.270 nan 0.000 0.440 119 R N -0.459 119.941 120.500 -0.166 0.000 2.189 119 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 119 R C 1.585 177.825 176.300 -0.100 0.000 1.074 119 R CA 0.619 56.654 56.100 -0.109 0.000 0.991 119 R CB 0.101 30.346 30.300 -0.092 0.000 0.883 119 R HN 0.111 nan 8.270 nan 0.000 0.457 120 L N -0.461 120.678 121.223 -0.140 0.000 2.388 120 L HA 0.138 4.478 4.340 -0.000 0.000 0.209 120 L C 0.500 177.221 176.870 -0.248 0.000 1.061 120 L CA 0.528 55.307 54.840 -0.103 0.000 0.834 120 L CB -0.579 41.474 42.059 -0.010 0.000 1.029 120 L HN -0.004 nan 8.230 nan 0.000 0.473 121 L N 0.484 121.436 121.223 -0.452 0.000 2.473 121 L HA 0.229 4.568 4.340 -0.000 0.000 0.268 121 L C -1.785 174.918 176.870 -0.279 0.000 1.215 121 L CA -1.377 53.122 54.840 -0.568 0.000 0.823 121 L CB -0.764 40.976 42.059 -0.532 0.000 1.099 121 L HN -0.029 nan 8.230 nan 0.000 0.483 122 P HA 0.087 nan 4.420 nan 0.000 0.271 122 P C -0.784 176.462 177.300 -0.090 0.000 1.218 122 P CA -0.461 62.583 63.100 -0.094 0.000 0.780 122 P CB 0.432 32.102 31.700 -0.050 0.000 0.901 123 V N 2.909 122.789 119.914 -0.056 0.000 2.644 123 V HA 0.126 4.246 4.120 -0.000 0.000 0.305 123 V C 1.732 177.815 176.094 -0.018 0.000 1.053 123 V CA 1.981 64.258 62.300 -0.038 0.000 1.186 123 V CB -0.430 31.381 31.823 -0.019 0.000 0.895 123 V HN 1.049 nan 8.190 nan 0.000 0.490 124 G N 3.695 112.499 108.800 0.007 0.000 2.184 124 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.264 124 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.264 124 G C 0.992 175.967 174.900 0.124 0.000 0.975 124 G CA 0.703 45.843 45.100 0.067 0.000 0.642 124 G HN 1.351 nan 8.290 nan 0.000 0.536 125 A N -0.565 122.281 122.820 0.044 0.000 1.873 125 A HA 0.470 4.790 4.320 -0.000 0.000 0.215 125 A C 1.400 179.051 177.584 0.112 0.000 1.186 125 A CA 1.558 53.641 52.037 0.077 0.000 0.616 125 A CB -0.117 18.855 19.000 -0.047 0.000 0.823 125 A HN 1.293 nan 8.150 nan 0.000 0.442 126 L N -0.781 120.390 121.223 -0.086 0.000 2.462 126 L HA 0.195 4.534 4.340 -0.000 0.000 0.272 126 L C 0.586 177.378 176.870 -0.130 0.000 1.166 126 L CA 0.451 55.145 54.840 -0.243 0.000 0.880 126 L CB 0.456 42.116 42.059 -0.665 0.000 1.142 126 L HN 0.428 nan 8.230 nan 0.000 0.473 127 Y N 5.017 125.164 120.300 -0.256 0.000 2.609 127 Y HA 0.355 4.905 4.550 -0.000 0.000 0.281 127 Y C 0.476 176.429 175.900 0.087 0.000 1.132 127 Y CA 0.321 58.251 58.100 -0.284 0.000 1.264 127 Y CB 0.419 38.526 38.460 -0.589 0.000 1.325 127 Y HN 0.620 nan 8.280 nan 0.000 0.514 128 K N 0.319 120.740 120.400 0.036 0.000 2.568 128 K HA 0.561 4.881 4.320 -0.000 0.000 0.273 128 K C -2.350 174.371 176.600 0.202 0.000 0.951 128 K CA -0.722 55.610 56.287 0.075 0.000 0.854 128 K CB 2.161 34.594 32.500 -0.113 0.000 1.424 128 K HN -0.203 nan 8.250 nan 0.000 0.427 129 V N 3.318 123.393 119.914 0.269 0.000 2.483 129 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 129 V C -0.884 175.317 176.094 0.177 0.000 1.027 129 V CA -0.721 61.733 62.300 0.256 0.000 0.855 129 V CB 1.658 33.716 31.823 0.392 0.000 0.995 129 V HN 0.690 nan 8.190 nan 0.000 0.424 130 K N 4.200 124.685 120.400 0.142 0.000 2.358 130 K HA 0.763 5.083 4.320 -0.000 0.000 0.260 130 K C -1.602 175.055 176.600 0.096 0.000 0.956 130 K CA -0.454 55.873 56.287 0.067 0.000 0.834 130 K CB 1.922 34.450 32.500 0.046 0.000 1.102 130 K HN 0.466 nan 8.250 nan 0.000 0.431 131 V N 5.361 125.294 119.914 0.032 0.000 2.409 131 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 131 V C -1.266 174.826 176.094 -0.003 0.000 1.020 131 V CA -0.819 61.551 62.300 0.116 0.000 0.848 131 V CB 0.973 32.896 31.823 0.166 0.000 0.990 131 V HN 0.636 nan 8.190 nan 0.000 0.430 132 Y N 2.543 122.878 120.300 0.057 0.000 2.385 132 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 132 Y C 1.246 177.091 175.900 -0.092 0.000 0.965 132 Y CA -0.500 57.593 58.100 -0.013 0.000 1.180 132 Y CB 1.277 39.720 38.460 -0.027 0.000 1.139 132 Y HN 0.748 nan 8.280 nan 0.000 0.502 133 E N 1.764 121.928 120.200 -0.061 0.000 2.112 133 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 133 E C 0.287 176.599 176.600 -0.479 0.000 0.979 133 E CA 1.209 57.340 56.400 -0.448 0.000 0.814 133 E CB 0.488 29.922 29.700 -0.444 0.000 0.762 133 E HN 0.740 nan 8.360 nan 0.000 0.460 134 T N -3.049 111.392 114.554 -0.189 0.000 2.778 134 T HA 0.174 4.524 4.350 -0.000 0.000 0.293 134 T C 0.180 174.900 174.700 0.034 0.000 1.144 134 T CA -0.650 61.400 62.100 -0.083 0.000 1.010 134 T CB 1.103 69.940 68.868 -0.051 0.000 1.325 134 T HN -0.219 nan 8.240 nan 0.000 0.515 135 D N 0.326 120.745 120.400 0.033 0.000 2.264 135 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 135 D C 1.184 177.550 176.300 0.110 0.000 0.966 135 D CA 1.129 55.177 54.000 0.079 0.000 0.864 135 D CB -0.155 40.658 40.800 0.022 0.000 0.933 135 D HN 0.483 nan 8.370 nan 0.000 0.499 136 N N 0.055 118.789 118.700 0.057 0.000 2.356 136 N HA 0.007 4.747 4.740 -0.000 0.000 0.178 136 N C -0.367 175.155 175.510 0.020 0.000 1.075 136 N CA 0.146 53.220 53.050 0.039 0.000 0.889 136 N CB 0.364 38.863 38.487 0.021 0.000 0.999 136 N HN -0.009 nan 8.380 nan 0.000 0.464 137 N N 0.841 119.544 118.700 0.005 0.000 2.479 137 N HA 0.378 5.118 4.740 -0.000 0.000 0.261 137 N C -1.024 174.454 175.510 -0.052 0.000 0.979 137 N CA -0.181 52.854 53.050 -0.024 0.000 0.930 137 N CB 1.742 40.206 38.487 -0.038 0.000 1.172 137 N HN 0.032 nan 8.380 nan 0.000 0.499 138 I N 0.988 121.504 120.570 -0.089 0.000 2.608 138 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 138 I C -0.506 175.533 176.117 -0.130 0.000 1.049 138 I CA -1.083 60.097 61.300 -0.200 0.000 1.063 138 I CB 2.456 40.255 38.000 -0.335 0.000 1.248 138 I HN -0.066 nan 8.210 nan 0.000 0.424 139 V N 5.927 125.770 119.914 -0.118 0.000 2.656 139 V HA 0.473 4.592 4.120 -0.000 0.000 0.307 139 V C -0.462 175.611 176.094 -0.036 0.000 1.051 139 V CA -0.707 61.568 62.300 -0.042 0.000 0.893 139 V CB 2.562 34.397 31.823 0.020 0.000 0.999 139 V HN 0.409 nan 8.190 nan 0.000 0.426 140 V N 4.812 124.717 119.914 -0.016 0.000 2.495 140 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 140 V C -1.289 174.826 176.094 0.035 0.000 1.031 140 V CA -0.651 61.645 62.300 -0.008 0.000 0.871 140 V CB 1.777 33.569 31.823 -0.051 0.000 0.988 140 V HN 0.762 nan 8.190 nan 0.000 0.432 141 Y N 4.117 124.356 120.300 -0.102 0.000 2.391 141 Y HA 0.512 5.062 4.550 -0.000 0.000 0.341 141 Y C 0.500 176.183 175.900 -0.362 0.000 0.965 141 Y CA -1.088 56.882 58.100 -0.216 0.000 1.067 141 Y CB 2.103 40.463 38.460 -0.166 0.000 1.199 141 Y HN 0.596 nan 8.280 nan 0.000 0.450 142 K N 3.540 123.160 120.400 -1.301 0.000 2.592 142 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 142 K C 0.665 176.218 176.600 -1.744 0.000 1.070 142 K CA 0.352 55.912 56.287 -1.212 0.000 1.062 142 K CB 0.875 32.957 32.500 -0.697 0.000 0.814 142 K HN 0.984 nan 8.250 nan 0.000 0.502 143 G N 1.728 108.824 108.800 -2.841 0.000 2.143 143 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 143 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 143 G C -0.166 174.252 174.900 -0.803 0.000 0.991 143 G CA 0.344 44.344 45.100 -1.832 0.000 0.689 143 G HN 0.409 nan 8.290 nan 0.000 0.522 144 E N 0.000 119.715 120.200 -0.809 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.192 56.400 -0.347 0.000 0.976 144 E CB 0.000 29.514 29.700 -0.311 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440