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 1q74_1_D DATA FIRST_RESID 2 DATA SEQUENCE SETPRLLFVH AHPDDESLSN GATIAHYTSR GAQVHVVTCT LGEEGEVIGD DATA SEQUENCE RWAQLTADHA DQLGGYRIGE LTAALRALGV SAPIYLGGAG RWRDSGMAXX DATA SEQUENCE XQRSQRRFVD ADPRQTVGAL VAIIRELRPH VVVTYDPNGG YGHPDHVHTH DATA SEQUENCE TVTTAAVAAA GVXXXXADHP GDPWTVPKFY WTVLGLSALI SGARALVPDD DATA SEQUENCE LRPXXXXXXX XXXXXGYSDD GIDAVVEADE QARAAKVAAL AAHATQVVVG DATA SEQUENCE PTGRAAALSN NLALPILADE HYVLAGGSAG ARDERGWETD LLAGLGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.775 174.600 0.292 0.000 1.055 2 S CA 0.000 58.350 58.200 0.251 0.000 1.107 2 S CB 0.000 63.315 63.200 0.191 0.000 0.593 3 E N 0.777 121.105 120.200 0.213 0.000 2.170 3 E HA 0.066 4.416 4.350 0.000 0.000 0.191 3 E C 0.835 177.628 176.600 0.322 0.000 0.981 3 E CA 1.141 57.682 56.400 0.235 0.000 0.830 3 E CB -0.686 29.091 29.700 0.128 0.000 0.775 3 E HN 0.601 nan 8.360 nan 0.000 0.470 4 T N -0.128 114.549 114.554 0.205 0.000 2.856 4 T HA 0.454 4.804 4.350 0.000 0.000 0.292 4 T C -2.513 172.223 174.700 0.060 0.000 0.980 4 T CA -2.379 59.773 62.100 0.086 0.000 1.091 4 T CB 1.211 70.102 68.868 0.038 0.000 0.936 4 T HN -0.153 nan 8.240 nan 0.000 0.503 5 P HA 0.373 nan 4.420 nan 0.000 0.274 5 P C -0.619 176.684 177.300 0.005 0.000 1.231 5 P CA -0.616 62.242 63.100 -0.404 0.000 0.790 5 P CB 0.512 31.648 31.700 -0.940 0.000 0.951 6 R N 1.714 122.383 120.500 0.282 0.000 2.476 6 R HA 0.627 4.967 4.340 0.000 0.000 0.305 6 R C -0.979 175.362 176.300 0.068 0.000 0.965 6 R CA -0.757 55.413 56.100 0.117 0.000 0.867 6 R CB 1.066 31.374 30.300 0.013 0.000 1.176 6 R HN 0.360 nan 8.270 nan 0.000 0.447 7 L N 3.282 124.516 121.223 0.019 0.000 2.381 7 L HA 0.546 4.886 4.340 0.000 0.000 0.268 7 L C -1.241 175.662 176.870 0.055 0.000 0.997 7 L CA -0.806 54.014 54.840 -0.032 0.000 0.818 7 L CB 1.942 43.948 42.059 -0.088 0.000 1.310 7 L HN 0.380 nan 8.230 nan 0.000 0.416 8 L N 2.656 123.845 121.223 -0.056 0.000 2.381 8 L HA 0.682 5.022 4.340 0.000 0.000 0.274 8 L C -1.640 175.153 176.870 -0.129 0.000 0.988 8 L CA -0.047 54.808 54.840 0.025 0.000 0.824 8 L CB 1.290 43.342 42.059 -0.012 0.000 1.263 8 L HN 0.282 nan 8.230 nan 0.000 0.410 9 F N 4.678 124.651 119.950 0.039 0.000 2.467 9 F HA 0.616 5.143 4.527 0.000 0.000 0.336 9 F C -0.189 175.581 175.800 -0.051 0.000 1.123 9 F CA -0.743 57.264 58.000 0.010 0.000 0.964 9 F CB 2.084 41.151 39.000 0.113 0.000 1.136 9 F HN 0.112 nan 8.300 nan 0.000 0.447 10 V N 4.323 124.185 119.914 -0.087 0.000 2.357 10 V HA 0.404 4.524 4.120 0.000 0.000 0.284 10 V C -0.328 175.523 176.094 -0.404 0.000 1.018 10 V CA -0.619 61.603 62.300 -0.129 0.000 0.841 10 V CB 0.832 32.607 31.823 -0.081 0.000 0.991 10 V HN 0.669 nan 8.190 nan 0.000 0.437 11 H N 2.305 121.348 119.070 -0.046 0.000 2.731 11 H HA 0.620 5.176 4.556 0.000 0.000 0.368 11 H C 0.693 176.064 175.328 0.072 0.000 1.168 11 H CA -0.003 56.034 56.048 -0.017 0.000 1.181 11 H CB 2.609 32.382 29.762 0.019 0.000 1.743 11 H HN 0.570 nan 8.280 nan 0.000 0.547 12 A N 1.880 124.893 122.820 0.321 0.000 1.878 12 A HA 0.014 4.334 4.320 0.000 0.000 0.213 12 A C 0.019 177.489 177.584 -0.190 0.000 1.192 12 A CA 1.026 53.091 52.037 0.046 0.000 0.619 12 A CB -0.182 18.869 19.000 0.085 0.000 0.837 12 A HN 0.717 nan 8.150 nan 0.000 0.446 13 H N -1.813 117.374 119.070 0.194 0.000 2.797 13 H HA 0.495 5.051 4.556 0.000 0.000 0.372 13 H C -2.909 172.464 175.328 0.075 0.000 1.168 13 H CA -2.410 53.714 56.048 0.127 0.000 1.163 13 H CB 0.845 30.656 29.762 0.082 0.000 1.778 13 H HN -0.011 nan 8.280 nan 0.000 0.551 14 P HA 0.088 nan 4.420 nan 0.000 0.275 14 P C -0.338 176.855 177.300 -0.177 0.000 1.276 14 P CA 0.464 63.642 63.100 0.130 0.000 0.782 14 P CB 0.480 32.334 31.700 0.256 0.000 0.851 15 D N 1.025 121.136 120.400 -0.481 0.000 3.302 15 D HA -0.154 4.486 4.640 0.000 0.000 0.175 15 D C 0.566 176.661 176.300 -0.343 0.000 0.619 15 D CA 0.181 53.668 54.000 -0.854 0.000 0.807 15 D CB -2.185 38.188 40.800 -0.712 0.000 1.521 15 D HN 0.186 nan 8.370 nan 0.000 0.525 16 D N 1.159 121.444 120.400 -0.192 0.000 2.149 16 D HA -0.154 4.486 4.640 0.000 0.000 0.198 16 D C 2.033 177.979 176.300 -0.591 0.000 0.990 16 D CA 1.960 55.854 54.000 -0.177 0.000 0.839 16 D CB -0.082 40.772 40.800 0.090 0.000 0.948 16 D HN 0.720 nan 8.370 nan 0.000 0.460 17 E N 0.983 120.736 120.200 -0.744 0.000 2.153 17 E HA -0.125 4.225 4.350 0.000 0.000 0.194 17 E C 1.739 178.149 176.600 -0.316 0.000 0.988 17 E CA 1.070 57.041 56.400 -0.715 0.000 0.811 17 E CB -0.374 29.129 29.700 -0.328 0.000 0.746 17 E HN 0.056 nan 8.360 nan 0.000 0.466 18 S N 0.732 116.321 115.700 -0.186 0.000 2.387 18 S HA 0.153 4.623 4.470 0.000 0.000 0.221 18 S C 2.174 176.740 174.600 -0.057 0.000 1.041 18 S CA 0.492 58.647 58.200 -0.074 0.000 0.959 18 S CB -0.188 63.032 63.200 0.033 0.000 0.843 18 S HN 0.154 nan 8.310 nan 0.000 0.488 19 L N 1.131 122.315 121.223 -0.065 0.000 2.042 19 L HA -0.114 4.226 4.340 0.000 0.000 0.210 19 L C 2.460 179.338 176.870 0.012 0.000 1.076 19 L CA 1.118 55.952 54.840 -0.010 0.000 0.749 19 L CB -0.437 41.628 42.059 0.011 0.000 0.893 19 L HN 0.250 nan 8.230 nan 0.000 0.432 20 S N -0.659 115.044 115.700 0.004 0.000 2.387 20 S HA -0.006 4.464 4.470 0.000 0.000 0.221 20 S C 1.127 175.757 174.600 0.049 0.000 1.041 20 S CA 0.980 59.219 58.200 0.065 0.000 0.959 20 S CB -0.046 63.280 63.200 0.211 0.000 0.843 20 S HN 0.483 nan 8.310 nan 0.000 0.488 21 N N 0.255 118.967 118.700 0.021 0.000 2.241 21 N HA 0.250 4.990 4.740 0.000 0.000 0.238 21 N C 1.236 176.688 175.510 -0.097 0.000 1.244 21 N CA 0.123 53.181 53.050 0.013 0.000 0.880 21 N CB 0.675 39.176 38.487 0.024 0.000 1.179 21 N HN 0.288 nan 8.380 nan 0.000 0.513 22 G N 1.037 109.792 108.800 -0.075 0.000 2.440 22 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 22 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 22 G C 1.605 176.476 174.900 -0.048 0.000 1.154 22 G CA 1.055 46.111 45.100 -0.073 0.000 0.767 22 G HN 0.381 nan 8.290 nan 0.000 0.552 23 A N 0.024 122.833 122.820 -0.018 0.000 1.930 23 A HA 0.033 4.353 4.320 0.000 0.000 0.217 23 A C 2.533 180.124 177.584 0.010 0.000 1.175 23 A CA 2.368 54.401 52.037 -0.005 0.000 0.627 23 A CB -0.797 18.200 19.000 -0.006 0.000 0.815 23 A HN 0.298 nan 8.150 nan 0.000 0.443 24 T N 0.313 114.887 114.554 0.033 0.000 2.737 24 T HA -0.062 4.288 4.350 0.000 0.000 0.265 24 T C 1.804 176.583 174.700 0.133 0.000 1.038 24 T CA 1.487 63.652 62.100 0.108 0.000 1.144 24 T CB -0.387 68.641 68.868 0.265 0.000 0.866 24 T HN 0.411 nan 8.240 nan 0.000 0.434 25 I N 1.393 121.925 120.570 -0.064 0.000 2.226 25 I HA -0.189 3.981 4.170 0.000 0.000 0.245 25 I C 2.891 179.003 176.117 -0.009 0.000 1.100 25 I CA 1.173 62.403 61.300 -0.118 0.000 1.374 25 I CB -0.442 37.368 38.000 -0.317 0.000 1.057 25 I HN 0.190 nan 8.210 nan 0.000 0.413 26 A N 0.053 122.857 122.820 -0.026 0.000 1.902 26 A HA -0.303 4.017 4.320 0.000 0.000 0.217 26 A C 2.176 179.741 177.584 -0.032 0.000 1.181 26 A CA 2.119 54.139 52.037 -0.027 0.000 0.623 26 A CB -1.016 17.969 19.000 -0.025 0.000 0.818 26 A HN 0.562 nan 8.150 nan 0.000 0.443 27 H N -1.745 117.253 119.070 -0.119 0.000 2.289 27 H HA -0.230 4.326 4.556 0.000 0.000 0.296 27 H C 1.767 176.952 175.328 -0.240 0.000 1.091 27 H CA 2.583 58.499 56.048 -0.219 0.000 1.274 27 H CB -0.410 29.144 29.762 -0.347 0.000 1.364 27 H HN 0.513 nan 8.280 nan 0.000 0.490 28 Y N 0.211 120.458 120.300 -0.089 0.000 2.242 28 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 28 Y C 3.103 178.916 175.900 -0.146 0.000 1.137 28 Y CA 1.727 59.746 58.100 -0.135 0.000 1.181 28 Y CB -0.775 37.689 38.460 0.007 0.000 0.989 28 Y HN 0.518 nan 8.280 nan 0.000 0.527 29 T N -2.965 111.602 114.554 0.022 0.000 2.857 29 T HA -0.168 4.182 4.350 0.000 0.000 0.266 29 T C 2.109 176.770 174.700 -0.066 0.000 1.048 29 T CA 1.185 63.267 62.100 -0.031 0.000 1.139 29 T CB -0.905 67.936 68.868 -0.045 0.000 0.874 29 T HN 0.378 nan 8.240 nan 0.000 0.455 30 S N 1.764 117.407 115.700 -0.094 0.000 2.442 30 S HA -0.035 4.435 4.470 0.000 0.000 0.236 30 S C 1.930 176.458 174.600 -0.121 0.000 1.007 30 S CA 0.367 58.505 58.200 -0.103 0.000 0.965 30 S CB -0.504 62.630 63.200 -0.111 0.000 0.773 30 S HN 0.556 nan 8.310 nan 0.000 0.504 31 R N 0.635 121.038 120.500 -0.162 0.000 2.426 31 R HA 0.349 4.689 4.340 0.000 0.000 0.263 31 R C 1.373 177.624 176.300 -0.082 0.000 0.961 31 R CA 0.385 56.398 56.100 -0.144 0.000 1.086 31 R CB -0.009 30.149 30.300 -0.237 0.000 1.186 31 R HN 0.571 nan 8.270 nan 0.000 0.537 32 G N 0.153 108.914 108.800 -0.065 0.000 2.176 32 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 32 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 32 G C 0.321 175.192 174.900 -0.048 0.000 0.979 32 G CA 0.022 45.093 45.100 -0.049 0.000 0.641 32 G HN 0.513 nan 8.290 nan 0.000 0.530 33 A N -0.282 122.513 122.820 -0.042 0.000 2.406 33 A HA 0.621 4.941 4.320 0.000 0.000 0.243 33 A C 0.576 178.123 177.584 -0.061 0.000 1.082 33 A CA 0.338 52.340 52.037 -0.059 0.000 0.786 33 A CB 0.282 19.258 19.000 -0.040 0.000 1.029 33 A HN 0.507 nan 8.150 nan 0.000 0.495 34 Q N 0.543 120.303 119.800 -0.067 0.000 2.377 34 Q HA 0.453 4.793 4.340 0.000 0.000 0.249 34 Q C -1.155 174.759 176.000 -0.144 0.000 1.005 34 Q CA -0.249 55.491 55.803 -0.106 0.000 0.912 34 Q CB 1.249 29.971 28.738 -0.026 0.000 1.223 34 Q HN 0.477 nan 8.270 nan 0.000 0.459 35 V N 3.723 123.493 119.914 -0.240 0.000 2.495 35 V HA 0.399 4.519 4.120 0.000 0.000 0.298 35 V C -0.340 175.548 176.094 -0.343 0.000 1.031 35 V CA -0.825 61.394 62.300 -0.134 0.000 0.871 35 V CB 1.551 33.372 31.823 -0.003 0.000 0.988 35 V HN 0.733 nan 8.190 nan 0.000 0.432 36 H N 2.425 121.554 119.070 0.098 0.000 2.690 36 H HA 0.663 5.219 4.556 0.000 0.000 0.368 36 H C -1.211 174.193 175.328 0.127 0.000 1.150 36 H CA -0.540 55.546 56.048 0.063 0.000 1.174 36 H CB 2.616 32.387 29.762 0.016 0.000 1.684 36 H HN 0.402 nan 8.280 nan 0.000 0.538 37 V N 3.005 123.031 119.914 0.188 0.000 2.448 37 V HA 0.220 4.340 4.120 0.000 0.000 0.295 37 V C 0.014 176.153 176.094 0.075 0.000 1.025 37 V CA -0.768 61.627 62.300 0.158 0.000 0.859 37 V CB 2.017 33.888 31.823 0.081 0.000 0.988 37 V HN 0.419 nan 8.190 nan 0.000 0.431 38 V N 3.852 123.809 119.914 0.072 0.000 2.398 38 V HA 0.483 4.603 4.120 0.000 0.000 0.286 38 V C 0.204 176.299 176.094 0.001 0.000 1.026 38 V CA -0.186 62.115 62.300 0.002 0.000 0.868 38 V CB 2.157 33.986 31.823 0.011 0.000 0.982 38 V HN 0.970 nan 8.190 nan 0.000 0.443 39 T N 4.026 118.528 114.554 -0.085 0.000 2.770 39 T HA 0.180 4.530 4.350 0.000 0.000 0.283 39 T C 0.767 175.471 174.700 0.007 0.000 0.988 39 T CA -0.340 61.728 62.100 -0.054 0.000 0.957 39 T CB 1.127 69.882 68.868 -0.189 0.000 0.930 39 T HN 0.770 nan 8.240 nan 0.000 0.443 40 C N 2.670 121.930 119.300 -0.068 0.000 2.495 40 C HA 0.170 4.630 4.460 0.000 0.000 0.275 40 C C 1.655 176.518 174.990 -0.213 0.000 1.392 40 C CA 0.012 58.861 59.018 -0.281 0.000 1.766 40 C CB -1.078 26.175 27.740 -0.813 0.000 1.933 40 C HN 1.002 nan 8.230 nan 0.000 0.519 41 T N -3.218 111.319 114.554 -0.029 0.000 2.864 41 T HA 0.512 4.862 4.350 0.000 0.000 0.299 41 T C 0.244 175.050 174.700 0.177 0.000 1.166 41 T CA -0.602 61.533 62.100 0.057 0.000 1.007 41 T CB 0.942 69.815 68.868 0.009 0.000 1.219 41 T HN 0.019 nan 8.240 nan 0.000 0.506 42 L N 0.884 122.148 121.223 0.068 0.000 2.492 42 L HA 0.319 4.659 4.340 0.000 0.000 0.223 42 L C 1.914 178.864 176.870 0.132 0.000 1.132 42 L CA 0.636 55.493 54.840 0.027 0.000 0.850 42 L CB -0.722 41.258 42.059 -0.131 0.000 0.966 42 L HN 1.238 nan 8.230 nan 0.000 0.454 43 G N 0.711 109.618 108.800 0.178 0.000 2.225 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 43 G C 0.499 175.479 174.900 0.134 0.000 1.060 43 G CA 0.439 45.665 45.100 0.210 0.000 0.833 43 G HN 0.399 nan 8.290 nan 0.000 0.498 44 E N 0.004 120.270 120.200 0.109 0.000 2.153 44 E HA -0.036 4.314 4.350 0.000 0.000 0.194 44 E C 2.047 178.690 176.600 0.070 0.000 0.988 44 E CA 1.436 57.881 56.400 0.075 0.000 0.811 44 E CB -0.011 29.726 29.700 0.062 0.000 0.746 44 E HN 0.750 nan 8.360 nan 0.000 0.466 45 E N 0.502 120.757 120.200 0.091 0.000 2.419 45 E HA 0.134 4.484 4.350 0.000 0.000 0.190 45 E C 0.574 177.205 176.600 0.053 0.000 1.040 45 E CA -0.213 56.229 56.400 0.070 0.000 0.900 45 E CB 0.551 30.306 29.700 0.091 0.000 1.054 45 E HN 0.124 nan 8.360 nan 0.000 0.462 46 G N 1.048 109.879 108.800 0.051 0.000 2.636 46 G HA2 0.037 3.997 3.960 0.000 0.000 0.246 46 G HA3 0.037 3.997 3.960 0.000 0.000 0.246 46 G C 0.238 175.144 174.900 0.011 0.000 1.216 46 G CA -0.386 44.728 45.100 0.023 0.000 0.854 46 G HN -0.042 nan 8.290 nan 0.000 0.572 47 E N -1.367 118.834 120.200 0.001 0.000 2.292 47 E HA 0.544 4.894 4.350 0.000 0.000 0.258 47 E C -0.461 176.153 176.600 0.023 0.000 1.115 47 E CA -0.549 55.852 56.400 0.001 0.000 0.929 47 E CB 1.882 31.579 29.700 -0.006 0.000 1.161 47 E HN 0.092 nan 8.360 nan 0.000 0.453 48 V N 2.039 121.972 119.914 0.031 0.000 2.656 48 V HA 0.376 4.496 4.120 0.000 0.000 0.307 48 V C 0.070 176.197 176.094 0.054 0.000 1.051 48 V CA -0.666 61.670 62.300 0.060 0.000 0.893 48 V CB 1.766 33.633 31.823 0.074 0.000 0.999 48 V HN 0.483 nan 8.190 nan 0.000 0.426 49 I N 4.154 124.766 120.570 0.069 0.000 2.428 49 I HA 0.638 4.808 4.170 0.000 0.000 0.289 49 I C 0.944 177.097 176.117 0.059 0.000 1.019 49 I CA 0.601 61.934 61.300 0.056 0.000 1.351 49 I CB 1.007 39.043 38.000 0.060 0.000 1.412 49 I HN 0.920 nan 8.210 nan 0.000 0.513 50 G N 5.130 113.948 108.800 0.030 0.000 2.781 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.683 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.683 50 G C -0.130 174.758 174.900 -0.020 0.000 1.390 50 G CA -0.456 44.646 45.100 0.004 0.000 0.850 50 G HN 0.647 nan 8.290 nan 0.000 0.557 51 D N -0.419 119.943 120.400 -0.063 0.000 2.327 51 D HA 0.029 4.669 4.640 0.000 0.000 0.205 51 D C 2.283 178.487 176.300 -0.159 0.000 0.989 51 D CA 0.568 54.520 54.000 -0.080 0.000 0.873 51 D CB -0.012 40.742 40.800 -0.077 0.000 0.955 51 D HN 0.501 nan 8.370 nan 0.000 0.515 52 R N -0.191 120.132 120.500 -0.295 0.000 2.083 52 R HA -0.136 4.204 4.340 0.000 0.000 0.237 52 R C 0.968 176.856 176.300 -0.685 0.000 1.137 52 R CA 1.381 57.118 56.100 -0.606 0.000 0.951 52 R CB -0.108 29.625 30.300 -0.945 0.000 0.851 52 R HN 0.218 nan 8.270 nan 0.000 0.434 53 W N -0.963 120.255 121.300 -0.137 0.000 3.123 53 W HA 0.384 5.044 4.660 0.000 0.000 0.383 53 W C 1.504 177.948 176.519 -0.124 0.000 1.102 53 W CA -0.251 56.964 57.345 -0.217 0.000 1.865 53 W CB 0.523 29.715 29.460 -0.446 0.000 1.111 53 W HN 0.151 nan 8.180 nan 0.000 0.621 54 A N 0.437 123.299 122.820 0.071 0.000 2.067 54 A HA -0.200 4.120 4.320 0.000 0.000 0.219 54 A C 1.813 179.480 177.584 0.139 0.000 1.158 54 A CA 1.133 53.221 52.037 0.084 0.000 0.661 54 A CB -0.258 18.777 19.000 0.057 0.000 0.801 54 A HN 0.438 nan 8.150 nan 0.000 0.452 55 Q N -0.343 119.542 119.800 0.142 0.000 2.482 55 Q HA 0.182 4.523 4.340 0.000 0.000 0.209 55 Q C 1.220 177.324 176.000 0.173 0.000 0.961 55 Q CA 0.270 56.195 55.803 0.204 0.000 0.945 55 Q CB -0.154 28.644 28.738 0.099 0.000 1.012 55 Q HN 0.658 nan 8.270 nan 0.000 0.515 56 L N 0.920 122.217 121.223 0.125 0.000 2.554 56 L HA 0.036 4.376 4.340 0.000 0.000 0.226 56 L C 1.246 178.144 176.870 0.046 0.000 1.137 56 L CA 0.091 54.984 54.840 0.088 0.000 0.863 56 L CB -0.795 41.303 42.059 0.065 0.000 0.985 56 L HN 0.226 nan 8.230 nan 0.000 0.451 57 T N -2.986 111.568 114.554 0.000 0.000 2.766 57 T HA 0.282 4.632 4.350 0.000 0.000 0.295 57 T C 1.445 176.097 174.700 -0.081 0.000 1.024 57 T CA -0.013 62.049 62.100 -0.064 0.000 1.018 57 T CB 1.723 70.509 68.868 -0.136 0.000 1.002 57 T HN 0.114 nan 8.240 nan 0.000 0.532 58 A N 1.074 123.856 122.820 -0.064 0.000 2.019 58 A HA -0.079 4.242 4.320 0.000 0.000 0.219 58 A C 1.932 179.489 177.584 -0.045 0.000 1.164 58 A CA 1.541 53.559 52.037 -0.031 0.000 0.644 58 A CB -0.873 18.122 19.000 -0.008 0.000 0.805 58 A HN 0.972 nan 8.150 nan 0.000 0.449 59 D N -1.951 118.366 120.400 -0.138 0.000 2.349 59 D HA -0.023 4.617 4.640 0.000 0.000 0.224 59 D C 0.869 177.214 176.300 0.074 0.000 1.029 59 D CA 0.648 54.590 54.000 -0.098 0.000 0.879 59 D CB -0.225 40.487 40.800 -0.147 0.000 0.906 59 D HN 0.539 nan 8.370 nan 0.000 0.528 60 H N 0.745 119.828 119.070 0.022 0.000 5.246 60 H HA 0.553 5.109 4.556 0.000 0.000 0.117 60 H C 1.674 177.015 175.328 0.023 0.000 1.327 60 H CA 0.469 56.529 56.048 0.020 0.000 0.393 60 H CB -0.712 29.061 29.762 0.019 0.000 1.660 60 H HN 0.074 nan 8.280 nan 0.000 0.203 61 A N 0.340 123.263 122.820 0.171 0.000 2.066 61 A HA -0.075 4.245 4.320 0.000 0.000 0.218 61 A C 0.134 177.759 177.584 0.068 0.000 1.157 61 A CA 1.371 53.466 52.037 0.098 0.000 0.670 61 A CB -0.641 18.415 19.000 0.092 0.000 0.804 61 A HN 0.673 nan 8.150 nan 0.000 0.453 62 D N -1.651 118.783 120.400 0.057 0.000 2.746 62 D HA -0.122 4.518 4.640 0.000 0.000 0.241 62 D C 0.218 176.540 176.300 0.038 0.000 1.140 62 D CA 0.887 54.910 54.000 0.037 0.000 0.707 62 D CB -0.973 39.847 40.800 0.033 0.000 1.034 62 D HN 0.446 nan 8.370 nan 0.000 0.423 63 Q N -0.182 119.645 119.800 0.045 0.000 2.112 63 Q HA 0.168 4.508 4.340 0.000 0.000 0.222 63 Q C 1.532 177.566 176.000 0.056 0.000 0.798 63 Q CA -0.340 55.490 55.803 0.046 0.000 1.060 63 Q CB 0.480 29.252 28.738 0.056 0.000 1.184 63 Q HN 0.467 nan 8.270 nan 0.000 0.475 64 L N 0.343 121.598 121.223 0.054 0.000 2.109 64 L HA 0.067 4.407 4.340 0.000 0.000 0.207 64 L C 1.902 178.825 176.870 0.089 0.000 1.086 64 L CA 2.192 57.077 54.840 0.074 0.000 0.760 64 L CB -0.648 41.446 42.059 0.059 0.000 0.910 64 L HN 0.251 nan 8.230 nan 0.000 0.437 65 G N -0.818 108.014 108.800 0.053 0.000 2.446 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 65 G C 1.527 176.420 174.900 -0.013 0.000 1.168 65 G CA 0.637 45.752 45.100 0.024 0.000 0.771 65 G HN 0.574 nan 8.290 nan 0.000 0.551 66 G N -0.313 108.478 108.800 -0.015 0.000 2.418 66 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 66 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 66 G C 1.653 176.529 174.900 -0.040 0.000 1.158 66 G CA 1.114 46.189 45.100 -0.042 0.000 0.771 66 G HN 0.444 nan 8.290 nan 0.000 0.545 67 Y N 1.461 121.693 120.300 -0.114 0.000 2.181 67 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 67 Y C 2.938 178.749 175.900 -0.148 0.000 1.146 67 Y CA 1.683 59.667 58.100 -0.193 0.000 1.164 67 Y CB -0.079 38.209 38.460 -0.287 0.000 0.982 67 Y HN 0.084 nan 8.280 nan 0.000 0.515 68 R N -0.044 120.455 120.500 -0.002 0.000 2.237 68 R HA -0.087 4.253 4.340 0.000 0.000 0.219 68 R C 2.114 178.409 176.300 -0.008 0.000 1.080 68 R CA 1.275 57.384 56.100 0.016 0.000 0.995 68 R CB -0.360 30.025 30.300 0.142 0.000 0.875 68 R HN 0.443 nan 8.270 nan 0.000 0.462 69 I N -0.081 120.468 120.570 -0.035 0.000 2.208 69 I HA -0.222 3.948 4.170 0.000 0.000 0.245 69 I C 2.478 178.556 176.117 -0.064 0.000 1.097 69 I CA 1.576 62.898 61.300 0.036 0.000 1.363 69 I CB -0.533 37.461 38.000 -0.011 0.000 1.051 69 I HN 0.296 nan 8.210 nan 0.000 0.413 70 G N 0.105 108.767 108.800 -0.230 0.000 2.408 70 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 70 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 70 G C 1.513 176.250 174.900 -0.272 0.000 1.150 70 G CA 0.375 45.309 45.100 -0.276 0.000 0.776 70 G HN 0.407 nan 8.290 nan 0.000 0.542 71 E N -0.290 119.725 120.200 -0.309 0.000 2.077 71 E HA -0.096 4.254 4.350 0.000 0.000 0.193 71 E C 2.379 178.759 176.600 -0.367 0.000 0.989 71 E CA 0.747 56.965 56.400 -0.304 0.000 0.800 71 E CB -0.174 29.424 29.700 -0.171 0.000 0.746 71 E HN 0.338 nan 8.360 nan 0.000 0.452 72 L N 1.106 122.252 121.223 -0.128 0.000 2.056 72 L HA -0.129 4.211 4.340 0.000 0.000 0.207 72 L C 2.212 179.029 176.870 -0.089 0.000 1.078 72 L CA 1.889 56.716 54.840 -0.021 0.000 0.749 72 L CB -0.705 41.427 42.059 0.121 0.000 0.901 72 L HN 0.014 nan 8.230 nan 0.000 0.433 73 T N -0.123 114.381 114.554 -0.082 0.000 2.746 73 T HA -0.151 4.199 4.350 0.000 0.000 0.267 73 T C 1.884 176.522 174.700 -0.104 0.000 1.039 73 T CA 1.353 63.406 62.100 -0.078 0.000 1.142 73 T CB -0.473 68.357 68.868 -0.064 0.000 0.866 73 T HN 0.527 nan 8.240 nan 0.000 0.444 74 A N 1.314 124.048 122.820 -0.145 0.000 1.898 74 A HA 0.253 4.573 4.320 0.000 0.000 0.216 74 A C 2.643 180.141 177.584 -0.143 0.000 1.181 74 A CA 1.672 53.626 52.037 -0.138 0.000 0.620 74 A CB -1.079 17.828 19.000 -0.154 0.000 0.819 74 A HN 0.490 nan 8.150 nan 0.000 0.442 75 A N -0.060 122.632 122.820 -0.214 0.000 1.877 75 A HA -0.073 4.247 4.320 0.000 0.000 0.216 75 A C 2.177 179.713 177.584 -0.080 0.000 1.186 75 A CA 1.548 53.486 52.037 -0.165 0.000 0.620 75 A CB -0.707 18.149 19.000 -0.240 0.000 0.822 75 A HN 0.464 nan 8.150 nan 0.000 0.443 76 L N -1.121 120.059 121.223 -0.073 0.000 2.042 76 L HA -0.219 4.121 4.340 0.000 0.000 0.210 76 L C 2.881 179.714 176.870 -0.063 0.000 1.076 76 L CA 1.627 56.431 54.840 -0.061 0.000 0.749 76 L CB -0.462 41.562 42.059 -0.058 0.000 0.893 76 L HN 0.365 nan 8.230 nan 0.000 0.432 77 R N -0.281 120.180 120.500 -0.065 0.000 2.115 77 R HA -0.107 4.233 4.340 0.000 0.000 0.230 77 R C 2.414 178.683 176.300 -0.053 0.000 1.111 77 R CA 1.131 57.197 56.100 -0.057 0.000 0.976 77 R CB -0.438 29.829 30.300 -0.055 0.000 0.870 77 R HN 0.351 nan 8.270 nan 0.000 0.445 78 A N 1.071 123.858 122.820 -0.055 0.000 1.972 78 A HA -0.102 4.218 4.320 0.000 0.000 0.219 78 A C 1.914 179.472 177.584 -0.043 0.000 1.169 78 A CA 1.133 53.143 52.037 -0.045 0.000 0.635 78 A CB -0.332 18.642 19.000 -0.043 0.000 0.810 78 A HN 0.205 nan 8.150 nan 0.000 0.446 79 L N -1.343 119.850 121.223 -0.050 0.000 2.591 79 L HA 0.230 4.571 4.340 0.000 0.000 0.228 79 L C 1.583 178.418 176.870 -0.059 0.000 1.133 79 L CA 0.437 55.244 54.840 -0.056 0.000 0.880 79 L CB -0.280 41.736 42.059 -0.071 0.000 1.033 79 L HN 0.559 nan 8.230 nan 0.000 0.450 80 G N 0.375 109.141 108.800 -0.056 0.000 2.143 80 G HA2 -0.245 3.716 3.960 0.000 0.000 0.249 80 G HA3 -0.245 3.716 3.960 0.000 0.000 0.249 80 G C 0.137 174.995 174.900 -0.070 0.000 0.981 80 G CA 0.040 45.105 45.100 -0.058 0.000 0.665 80 G HN 0.133 nan 8.290 nan 0.000 0.528 81 V N 1.752 121.622 119.914 -0.073 0.000 2.407 81 V HA 0.483 4.604 4.120 0.000 0.000 0.278 81 V C 1.674 177.731 176.094 -0.062 0.000 1.037 81 V CA 0.487 62.737 62.300 -0.083 0.000 0.900 81 V CB 1.479 33.254 31.823 -0.080 0.000 0.983 81 V HN 0.728 nan 8.190 nan 0.000 0.459 82 S N 3.407 119.074 115.700 -0.055 0.000 2.453 82 S HA 0.306 4.776 4.470 0.000 0.000 0.231 82 S C 0.664 175.250 174.600 -0.024 0.000 1.005 82 S CA 0.500 58.679 58.200 -0.035 0.000 0.949 82 S CB 0.148 63.332 63.200 -0.026 0.000 0.774 82 S HN 1.265 nan 8.310 nan 0.000 0.510 83 A N 1.256 124.067 122.820 -0.015 0.000 2.612 83 A HA 0.734 5.054 4.320 0.000 0.000 0.293 83 A C -3.119 174.451 177.584 -0.023 0.000 1.075 83 A CA -1.618 50.412 52.037 -0.012 0.000 0.680 83 A CB 0.624 19.627 19.000 0.006 0.000 1.279 83 A HN 0.205 nan 8.150 nan 0.000 0.411 84 P HA 0.638 nan 4.420 nan 0.000 0.276 84 P C -0.981 176.234 177.300 -0.142 0.000 1.252 84 P CA -0.130 62.879 63.100 -0.151 0.000 0.802 84 P CB 0.857 32.411 31.700 -0.242 0.000 1.035 85 I N 1.441 121.880 120.570 -0.219 0.000 2.468 85 I HA 0.257 4.427 4.170 0.000 0.000 0.285 85 I C -0.606 175.378 176.117 -0.220 0.000 1.039 85 I CA -0.800 60.425 61.300 -0.125 0.000 1.074 85 I CB 1.226 39.194 38.000 -0.053 0.000 1.228 85 I HN 0.231 nan 8.210 nan 0.000 0.436 86 Y N 5.661 125.969 120.300 0.014 0.000 2.320 86 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 86 Y C 0.125 176.041 175.900 0.027 0.000 1.055 86 Y CA -0.703 57.405 58.100 0.013 0.000 1.143 86 Y CB 1.363 39.821 38.460 -0.003 0.000 1.193 86 Y HN 0.402 nan 8.280 nan 0.000 0.477 87 L N 3.728 125.067 121.223 0.194 0.000 2.534 87 L HA 0.287 4.627 4.340 0.000 0.000 0.271 87 L C 1.097 178.138 176.870 0.284 0.000 1.178 87 L CA 1.190 56.167 54.840 0.228 0.000 0.907 87 L CB -0.287 41.916 42.059 0.241 0.000 1.164 87 L HN 0.923 nan 8.230 nan 0.000 0.482 88 G N 2.493 111.411 108.800 0.197 0.000 2.162 88 G HA2 0.047 4.007 3.960 0.000 0.000 0.260 88 G HA3 0.047 4.007 3.960 0.000 0.000 0.260 88 G C 0.781 175.615 174.900 -0.111 0.000 0.976 88 G CA 0.094 45.197 45.100 0.004 0.000 0.655 88 G HN 2.040 nan 8.290 nan 0.000 0.533 89 G N -1.375 107.420 108.800 -0.008 0.000 2.712 89 G HA2 0.487 4.447 3.960 0.000 0.000 0.686 89 G HA3 0.487 4.447 3.960 0.000 0.000 0.686 89 G C 0.203 175.083 174.900 -0.033 0.000 1.181 89 G CA 0.767 45.856 45.100 -0.018 0.000 0.762 89 G HN 2.200 nan 8.290 nan 0.000 0.641 90 A N 0.644 123.447 122.820 -0.028 0.000 2.537 90 A HA 0.660 4.980 4.320 0.000 0.000 0.260 90 A C 1.957 179.395 177.584 -0.243 0.000 1.082 90 A CA 2.203 54.096 52.037 -0.241 0.000 0.765 90 A CB -0.261 18.572 19.000 -0.279 0.000 1.019 90 A HN 2.963 nan 8.150 nan 0.000 0.507 91 G N 2.148 110.786 108.800 -0.270 0.000 2.176 91 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 91 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 91 G C 1.137 175.919 174.900 -0.196 0.000 0.986 91 G CA 0.806 45.789 45.100 -0.196 0.000 0.643 91 G HN 0.944 nan 8.290 nan 0.000 0.522 92 R N -0.420 119.913 120.500 -0.277 0.000 2.080 92 R HA 0.033 4.373 4.340 0.000 0.000 0.236 92 R C 0.578 176.524 176.300 -0.591 0.000 1.137 92 R CA 1.830 57.594 56.100 -0.560 0.000 0.943 92 R CB -0.084 29.668 30.300 -0.912 0.000 0.846 92 R HN 0.436 nan 8.270 nan 0.000 0.431 93 W N 0.522 121.849 121.300 0.044 0.000 2.785 93 W HA 0.438 5.098 4.660 0.000 0.000 0.333 93 W C -0.334 176.222 176.519 0.061 0.000 1.062 93 W CA -1.090 56.312 57.345 0.095 0.000 1.233 93 W CB 0.903 30.488 29.460 0.210 0.000 1.413 93 W HN 0.029 nan 8.180 nan 0.000 0.489 94 R N 3.055 123.748 120.500 0.322 0.000 2.428 94 R HA 0.165 4.505 4.340 0.000 0.000 0.294 94 R C 0.424 176.866 176.300 0.236 0.000 1.000 94 R CA -0.376 55.846 56.100 0.204 0.000 0.960 94 R CB 0.931 31.323 30.300 0.153 0.000 1.076 94 R HN 0.488 nan 8.270 nan 0.000 0.475 95 D N 1.878 122.403 120.400 0.208 0.000 2.371 95 D HA -0.021 4.619 4.640 0.000 0.000 0.242 95 D C -0.806 175.638 176.300 0.241 0.000 1.218 95 D CA -0.309 53.847 54.000 0.261 0.000 0.945 95 D CB 1.082 42.082 40.800 0.334 0.000 1.137 95 D HN 0.467 nan 8.370 nan 0.000 0.464 96 S N -0.722 115.152 115.700 0.290 0.000 2.520 96 S HA 0.645 5.115 4.470 0.000 0.000 0.324 96 S C -0.034 174.701 174.600 0.225 0.000 1.069 96 S CA -0.669 57.645 58.200 0.190 0.000 1.121 96 S CB 0.843 64.109 63.200 0.109 0.000 0.971 96 S HN 0.804 nan 8.310 nan 0.000 0.463 97 G N 1.813 110.704 108.800 0.153 0.000 2.733 97 G HA2 0.508 4.468 3.960 0.000 0.000 0.288 97 G HA3 0.508 4.468 3.960 0.000 0.000 0.288 97 G C 0.352 175.285 174.900 0.055 0.000 1.373 97 G CA -1.040 44.139 45.100 0.131 0.000 0.895 97 G HN 0.581 nan 8.290 nan 0.000 0.479 98 M N 0.258 119.878 119.600 0.032 0.000 2.476 98 M HA 0.099 4.579 4.480 0.000 0.000 0.262 98 M C 1.555 177.852 176.300 -0.005 0.000 1.079 98 M CA 0.735 56.038 55.300 0.004 0.000 1.104 98 M CB -0.152 32.445 32.600 -0.006 0.000 1.409 98 M HN 0.566 nan 8.290 nan 0.000 0.467 104 R N 0.902 121.415 120.500 0.023 0.000 2.404 104 R HA 0.741 5.081 4.340 0.000 0.000 0.291 104 R C -0.600 175.720 176.300 0.032 0.000 1.025 104 R CA -0.474 55.641 56.100 0.025 0.000 0.991 104 R CB 1.834 32.147 30.300 0.023 0.000 1.053 104 R HN 0.154 nan 8.270 nan 0.000 0.479 105 S N 0.680 116.402 115.700 0.038 0.000 2.543 105 S HA 0.030 4.500 4.470 0.000 0.000 0.273 105 S C -0.237 174.396 174.600 0.055 0.000 1.152 105 S CA -0.741 57.488 58.200 0.049 0.000 0.910 105 S CB 1.535 64.772 63.200 0.062 0.000 1.105 105 S HN 0.716 nan 8.310 nan 0.000 0.465 106 Q N 3.808 123.643 119.800 0.060 0.000 2.247 106 Q HA 0.258 4.598 4.340 0.000 0.000 0.204 106 Q C 0.252 176.316 176.000 0.107 0.000 0.872 106 Q CA -0.001 55.844 55.803 0.070 0.000 0.951 106 Q CB -0.054 28.718 28.738 0.055 0.000 1.099 106 Q HN 0.754 nan 8.270 nan 0.000 0.501 107 R N 0.471 121.045 120.500 0.124 0.000 2.468 107 R HA 0.340 4.680 4.340 0.000 0.000 0.280 107 R C -0.000 176.478 176.300 0.296 0.000 0.963 107 R CA -0.377 55.836 56.100 0.188 0.000 1.083 107 R CB 0.747 31.114 30.300 0.111 0.000 1.200 107 R HN 0.026 nan 8.270 nan 0.000 0.541 108 R N 0.893 121.524 120.500 0.218 0.000 2.489 108 R HA -0.016 4.324 4.340 0.000 0.000 0.287 108 R C 0.676 177.122 176.300 0.244 0.000 1.053 108 R CA -0.155 56.077 56.100 0.220 0.000 1.036 108 R CB 0.277 30.647 30.300 0.117 0.000 0.966 108 R HN 0.027 nan 8.270 nan 0.000 0.432 109 F N 4.281 124.292 119.950 0.103 0.000 2.087 109 F HA -0.270 4.257 4.527 0.000 0.000 0.299 109 F C 2.056 177.657 175.800 -0.332 0.000 1.100 109 F CA 2.228 60.182 58.000 -0.077 0.000 1.226 109 F CB -0.484 38.553 39.000 0.062 0.000 0.983 109 F HN 0.401 nan 8.300 nan 0.000 0.479 110 V N -1.890 117.772 119.914 -0.420 0.000 2.568 110 V HA -0.221 3.899 4.120 0.000 0.000 0.253 110 V C 1.440 177.180 176.094 -0.590 0.000 1.072 110 V CA 2.305 64.099 62.300 -0.842 0.000 1.084 110 V CB -0.956 30.629 31.823 -0.397 0.000 0.676 110 V HN 0.288 nan 8.190 nan 0.000 0.469 111 D N 1.146 121.383 120.400 -0.270 0.000 2.328 111 D HA 0.377 5.017 4.640 0.000 0.000 0.221 111 D C 1.019 177.265 176.300 -0.090 0.000 1.072 111 D CA 0.808 54.727 54.000 -0.135 0.000 0.850 111 D CB 0.366 41.147 40.800 -0.033 0.000 0.922 111 D HN 0.676 nan 8.370 nan 0.000 0.516 112 A N 0.985 123.702 122.820 -0.172 0.000 2.407 112 A HA 0.077 4.397 4.320 0.000 0.000 0.248 112 A C 0.306 177.847 177.584 -0.071 0.000 1.082 112 A CA -0.348 51.618 52.037 -0.120 0.000 0.785 112 A CB 0.435 19.108 19.000 -0.546 0.000 1.020 112 A HN -0.095 nan 8.150 nan 0.000 0.489 113 D N 2.520 122.940 120.400 0.033 0.000 2.451 113 D HA 0.071 4.711 4.640 0.000 0.000 0.254 113 D C -1.093 175.203 176.300 -0.007 0.000 1.204 113 D CA -1.492 52.532 54.000 0.040 0.000 0.896 113 D CB 0.805 41.668 40.800 0.104 0.000 1.136 113 D HN 0.209 nan 8.370 nan 0.000 0.499 114 P HA -0.180 nan 4.420 nan 0.000 0.217 114 P C 1.146 178.448 177.300 0.004 0.000 1.148 114 P CA 1.004 64.076 63.100 -0.047 0.000 0.828 114 P CB 0.295 31.972 31.700 -0.039 0.000 0.783 115 R N -0.131 120.395 120.500 0.044 0.000 2.105 115 R HA -0.132 4.208 4.340 0.000 0.000 0.239 115 R C 2.669 179.048 176.300 0.132 0.000 1.135 115 R CA 1.510 57.663 56.100 0.088 0.000 0.967 115 R CB -0.515 29.826 30.300 0.069 0.000 0.861 115 R HN 0.366 nan 8.270 nan 0.000 0.442 116 Q N -0.620 119.268 119.800 0.146 0.000 2.062 116 Q HA -0.088 4.252 4.340 0.000 0.000 0.196 116 Q C 2.273 178.423 176.000 0.250 0.000 0.967 116 Q CA 1.862 57.822 55.803 0.262 0.000 0.832 116 Q CB 0.048 29.044 28.738 0.431 0.000 0.899 116 Q HN 0.474 nan 8.270 nan 0.000 0.442 117 T N -1.422 113.127 114.554 -0.008 0.000 2.737 117 T HA -0.074 4.276 4.350 0.000 0.000 0.265 117 T C 2.042 176.736 174.700 -0.011 0.000 1.038 117 T CA 1.187 63.190 62.100 -0.162 0.000 1.144 117 T CB -0.680 67.954 68.868 -0.391 0.000 0.866 117 T HN 0.009 nan 8.240 nan 0.000 0.434 118 V N 2.157 122.054 119.914 -0.028 0.000 2.295 118 V HA 0.010 4.130 4.120 0.000 0.000 0.246 118 V C 3.136 179.194 176.094 -0.059 0.000 1.049 118 V CA 1.856 64.131 62.300 -0.041 0.000 1.024 118 V CB -1.566 30.245 31.823 -0.021 0.000 0.648 118 V HN 0.683 nan 8.190 nan 0.000 0.447 119 G N -0.301 108.532 108.800 0.056 0.000 2.440 119 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 119 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 119 G C 1.786 176.703 174.900 0.027 0.000 1.154 119 G CA 1.136 46.267 45.100 0.051 0.000 0.767 119 G HN 0.610 nan 8.290 nan 0.000 0.552 120 A N 0.320 123.208 122.820 0.112 0.000 1.883 120 A HA -0.012 4.308 4.320 0.000 0.000 0.217 120 A C 2.363 179.977 177.584 0.050 0.000 1.186 120 A CA 1.820 53.934 52.037 0.128 0.000 0.624 120 A CB -0.458 18.710 19.000 0.279 0.000 0.822 120 A HN 0.425 nan 8.150 nan 0.000 0.444 121 L N -0.385 120.849 121.223 0.019 0.000 2.131 121 L HA -0.025 4.315 4.340 0.000 0.000 0.206 121 L C 2.418 179.232 176.870 -0.093 0.000 1.087 121 L CA 1.496 56.319 54.840 -0.028 0.000 0.767 121 L CB -0.503 41.537 42.059 -0.030 0.000 0.917 121 L HN 0.149 nan 8.230 nan 0.000 0.441 122 V N 0.235 120.050 119.914 -0.165 0.000 2.324 122 V HA -0.368 3.752 4.120 0.000 0.000 0.250 122 V C 2.801 178.812 176.094 -0.138 0.000 1.060 122 V CA 1.799 63.961 62.300 -0.230 0.000 1.042 122 V CB -1.379 30.117 31.823 -0.544 0.000 0.650 122 V HN 0.599 nan 8.190 nan 0.000 0.450 123 A N -0.290 122.472 122.820 -0.097 0.000 1.908 123 A HA -0.204 4.116 4.320 0.000 0.000 0.218 123 A C 2.170 179.712 177.584 -0.071 0.000 1.181 123 A CA 2.100 54.105 52.037 -0.054 0.000 0.627 123 A CB -0.563 18.427 19.000 -0.016 0.000 0.818 123 A HN 0.532 nan 8.150 nan 0.000 0.445 124 I N -0.516 120.010 120.570 -0.073 0.000 2.179 124 I HA -0.264 3.906 4.170 0.000 0.000 0.242 124 I C 2.280 178.315 176.117 -0.137 0.000 1.088 124 I CA 1.412 62.651 61.300 -0.101 0.000 1.357 124 I CB -0.309 37.644 38.000 -0.079 0.000 1.051 124 I HN 0.300 nan 8.210 nan 0.000 0.409 125 I N 0.224 120.724 120.570 -0.116 0.000 2.315 125 I HA -0.250 3.920 4.170 0.000 0.000 0.248 125 I C 2.642 178.665 176.117 -0.155 0.000 1.117 125 I CA 1.303 62.533 61.300 -0.117 0.000 1.404 125 I CB -0.348 37.618 38.000 -0.056 0.000 1.071 125 I HN 0.112 nan 8.210 nan 0.000 0.419 126 R N 0.260 120.701 120.500 -0.099 0.000 2.115 126 R HA -0.177 4.163 4.340 0.000 0.000 0.230 126 R C 2.178 178.379 176.300 -0.166 0.000 1.111 126 R CA 1.244 57.295 56.100 -0.082 0.000 0.976 126 R CB -0.191 30.097 30.300 -0.020 0.000 0.870 126 R HN 0.446 nan 8.270 nan 0.000 0.445 127 E N 0.908 121.005 120.200 -0.171 0.000 2.028 127 E HA -0.126 4.224 4.350 0.000 0.000 0.190 127 E C 1.819 178.256 176.600 -0.271 0.000 0.984 127 E CA 0.809 57.096 56.400 -0.187 0.000 0.800 127 E CB 0.106 29.714 29.700 -0.153 0.000 0.758 127 E HN 0.226 nan 8.360 nan 0.000 0.448 128 L N 0.076 121.109 121.223 -0.316 0.000 2.240 128 L HA 0.093 4.433 4.340 0.000 0.000 0.211 128 L C 0.617 177.175 176.870 -0.519 0.000 1.106 128 L CA 0.369 54.994 54.840 -0.359 0.000 0.793 128 L CB -0.154 41.703 42.059 -0.338 0.000 0.927 128 L HN 0.128 nan 8.230 nan 0.000 0.446 129 R N -0.980 119.054 120.500 -0.777 0.000 3.205 129 R HA -0.122 4.218 4.340 0.000 0.000 0.249 129 R C -2.356 173.214 176.300 -1.216 0.000 0.937 129 R CA -0.236 54.831 56.100 -1.722 0.000 0.641 129 R CB -1.953 27.224 30.300 -1.872 0.000 1.114 129 R HN 0.262 nan 8.270 nan 0.000 0.451 130 P HA -0.018 nan 4.420 nan 0.000 0.271 130 P C 0.120 177.498 177.300 0.131 0.000 1.216 130 P CA 0.209 63.221 63.100 -0.146 0.000 0.776 130 P CB 0.518 32.197 31.700 -0.036 0.000 0.881 131 H N 0.166 119.386 119.070 0.249 0.000 2.428 131 H HA 0.073 4.629 4.556 0.000 0.000 0.296 131 H C 0.448 175.872 175.328 0.161 0.000 1.062 131 H CA 0.900 57.122 56.048 0.290 0.000 1.350 131 H CB 0.257 30.180 29.762 0.267 0.000 1.403 131 H HN 0.094 nan 8.280 nan 0.000 0.533 132 V N 1.141 121.156 119.914 0.168 0.000 2.638 132 V HA 0.309 4.429 4.120 0.000 0.000 0.306 132 V C -0.778 175.303 176.094 -0.022 0.000 1.052 132 V CA -0.847 61.496 62.300 0.072 0.000 0.885 132 V CB 2.654 34.458 31.823 -0.031 0.000 0.999 132 V HN -0.119 nan 8.190 nan 0.000 0.424 133 V N 4.903 124.841 119.914 0.041 0.000 2.604 133 V HA 0.689 4.809 4.120 0.000 0.000 0.305 133 V C -0.610 175.555 176.094 0.119 0.000 1.043 133 V CA -0.555 61.753 62.300 0.013 0.000 0.888 133 V CB 2.251 34.078 31.823 0.007 0.000 0.995 133 V HN 0.617 nan 8.190 nan 0.000 0.429 134 V N 3.369 123.232 119.914 -0.086 0.000 2.709 134 V HA 0.808 4.928 4.120 0.000 0.000 0.308 134 V C -0.145 175.930 176.094 -0.032 0.000 1.062 134 V CA -0.151 62.119 62.300 -0.050 0.000 0.901 134 V CB 2.133 33.756 31.823 -0.334 0.000 1.003 134 V HN 0.998 nan 8.190 nan 0.000 0.425 135 T N 2.157 116.732 114.554 0.035 0.000 2.645 135 T HA 0.607 4.957 4.350 0.000 0.000 0.300 135 T C -1.385 173.201 174.700 -0.191 0.000 1.210 135 T CA -0.344 61.623 62.100 -0.221 0.000 1.034 135 T CB 1.039 69.880 68.868 -0.046 0.000 1.537 135 T HN 0.336 nan 8.240 nan 0.000 0.492 136 Y N 2.135 122.450 120.300 0.026 0.000 2.296 136 Y HA 0.347 4.897 4.550 0.000 0.000 0.343 136 Y C 1.289 177.041 175.900 -0.247 0.000 1.292 136 Y CA -0.489 57.577 58.100 -0.058 0.000 1.490 136 Y CB 0.186 38.613 38.460 -0.054 0.000 1.359 136 Y HN 0.689 nan 8.280 nan 0.000 0.599 137 D N 0.558 120.754 120.400 -0.340 0.000 2.393 137 D HA 0.047 4.687 4.640 0.000 0.000 0.246 137 D C -2.122 173.347 176.300 -1.385 0.000 1.275 137 D CA -1.966 51.327 54.000 -1.179 0.000 0.979 137 D CB -0.013 40.348 40.800 -0.732 0.000 1.101 137 D HN 0.176 nan 8.370 nan 0.000 0.505 138 P HA -0.067 nan 4.420 nan 0.000 0.219 138 P C 0.471 177.410 177.300 -0.602 0.000 1.146 138 P CA 1.298 63.592 63.100 -1.342 0.000 0.808 138 P CB -0.009 31.249 31.700 -0.737 0.000 0.779 139 N N -1.532 116.912 118.700 -0.428 0.000 2.383 139 N HA 0.156 4.897 4.740 0.000 0.000 0.192 139 N C 0.908 176.336 175.510 -0.137 0.000 1.141 139 N CA 0.574 53.501 53.050 -0.205 0.000 0.851 139 N CB -0.395 38.019 38.487 -0.123 0.000 0.976 139 N HN -0.021 nan 8.380 nan 0.000 0.465 140 G N -0.526 108.177 108.800 -0.161 0.000 2.179 140 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 140 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 140 G C 0.935 175.791 174.900 -0.072 0.000 1.010 140 G CA 0.353 45.420 45.100 -0.054 0.000 0.736 140 G HN 0.742 nan 8.290 nan 0.000 0.513 141 G N -0.531 108.211 108.800 -0.098 0.000 3.377 141 G HA2 -0.334 3.626 3.960 0.000 0.000 0.304 141 G HA3 -0.334 3.626 3.960 0.000 0.000 0.304 141 G C 0.760 175.580 174.900 -0.132 0.000 1.366 141 G CA 0.832 45.845 45.100 -0.146 0.000 1.020 141 G HN 1.053 nan 8.290 nan 0.000 0.621 142 Y N 2.989 123.298 120.300 0.015 0.000 2.470 142 Y HA 0.414 4.964 4.550 0.000 0.000 0.284 142 Y C 2.222 178.114 175.900 -0.013 0.000 1.188 142 Y CA 0.929 59.039 58.100 0.016 0.000 1.269 142 Y CB 0.355 38.822 38.460 0.012 0.000 1.094 142 Y HN 1.702 nan 8.280 nan 0.000 0.518 143 G N -0.724 108.129 108.800 0.089 0.000 2.175 143 G HA2 -0.345 3.615 3.960 0.000 0.000 0.244 143 G HA3 -0.345 3.615 3.960 0.000 0.000 0.244 143 G C 0.091 174.989 174.900 -0.002 0.000 0.982 143 G CA 0.004 45.124 45.100 0.032 0.000 0.641 143 G HN 0.533 nan 8.290 nan 0.000 0.527 144 H N 2.158 121.152 119.070 -0.126 0.000 3.070 144 H HA 0.310 4.866 4.556 0.000 0.000 0.313 144 H C -0.371 174.921 175.328 -0.060 0.000 0.997 144 H CA 0.132 56.075 56.048 -0.176 0.000 1.438 144 H CB 1.083 30.568 29.762 -0.462 0.000 1.455 144 H HN 0.110 nan 8.280 nan 0.000 0.575 145 P HA -0.205 nan 4.420 nan 0.000 0.216 145 P C 0.921 178.338 177.300 0.195 0.000 1.153 145 P CA 1.340 64.435 63.100 -0.007 0.000 0.858 145 P CB 0.356 31.995 31.700 -0.102 0.000 0.789 146 D N -1.488 119.167 120.400 0.426 0.000 2.144 146 D HA -0.168 4.472 4.640 0.000 0.000 0.199 146 D C 1.977 178.598 176.300 0.536 0.000 0.984 146 D CA 1.143 55.457 54.000 0.523 0.000 0.834 146 D CB -0.732 40.350 40.800 0.470 0.000 0.955 146 D HN 0.455 nan 8.370 nan 0.000 0.465 147 H N -0.146 119.073 119.070 0.249 0.000 2.363 147 H HA -0.015 4.541 4.556 0.000 0.000 0.301 147 H C 2.318 177.724 175.328 0.130 0.000 1.074 147 H CA 0.385 56.407 56.048 -0.043 0.000 1.354 147 H CB 0.391 29.804 29.762 -0.581 0.000 1.397 147 H HN -0.052 nan 8.280 nan 0.000 0.516 148 V N 0.667 120.723 119.914 0.236 0.000 2.287 148 V HA -0.302 3.818 4.120 0.000 0.000 0.248 148 V C 2.187 178.421 176.094 0.233 0.000 1.053 148 V CA 2.208 64.612 62.300 0.174 0.000 1.027 148 V CB -0.617 31.260 31.823 0.089 0.000 0.646 148 V HN 0.453 nan 8.190 nan 0.000 0.447 149 H N 0.405 119.540 119.070 0.107 0.000 2.387 149 H HA -0.129 4.427 4.556 0.000 0.000 0.299 149 H C 2.405 177.787 175.328 0.089 0.000 1.090 149 H CA 2.145 58.176 56.048 -0.028 0.000 1.332 149 H CB -0.343 29.255 29.762 -0.274 0.000 1.386 149 H HN 0.373 nan 8.280 nan 0.000 0.516 150 T N -0.923 113.869 114.554 0.397 0.000 2.684 150 T HA -0.239 4.111 4.350 0.000 0.000 0.267 150 T C 1.709 176.557 174.700 0.246 0.000 1.036 150 T CA 1.813 64.161 62.100 0.413 0.000 1.148 150 T CB -0.540 68.650 68.868 0.537 0.000 0.863 150 T HN 0.611 nan 8.240 nan 0.000 0.436 151 H N 0.926 120.118 119.070 0.204 0.000 2.290 151 H HA -0.102 4.454 4.556 0.000 0.000 0.298 151 H C 2.230 177.594 175.328 0.060 0.000 1.087 151 H CA 2.244 58.361 56.048 0.115 0.000 1.291 151 H CB -0.536 29.248 29.762 0.036 0.000 1.369 151 H HN 0.203 nan 8.280 nan 0.000 0.492 152 T N -0.016 114.530 114.554 -0.014 0.000 2.708 152 T HA -0.156 4.194 4.350 0.000 0.000 0.266 152 T C 2.267 176.846 174.700 -0.202 0.000 1.037 152 T CA 1.508 63.528 62.100 -0.132 0.000 1.146 152 T CB -0.592 68.212 68.868 -0.107 0.000 0.865 152 T HN 0.163 nan 8.240 nan 0.000 0.435 153 V N 1.529 121.286 119.914 -0.262 0.000 2.332 153 V HA -0.217 3.903 4.120 0.000 0.000 0.248 153 V C 2.788 178.805 176.094 -0.127 0.000 1.055 153 V CA 2.154 64.324 62.300 -0.218 0.000 1.038 153 V CB -1.097 30.611 31.823 -0.192 0.000 0.651 153 V HN 0.544 nan 8.190 nan 0.000 0.450 154 T N -0.838 113.665 114.554 -0.085 0.000 2.770 154 T HA -0.163 4.187 4.350 0.000 0.000 0.263 154 T C 1.973 176.577 174.700 -0.159 0.000 1.039 154 T CA 1.936 63.985 62.100 -0.085 0.000 1.142 154 T CB -0.370 68.505 68.868 0.012 0.000 0.868 154 T HN 0.541 nan 8.240 nan 0.000 0.435 155 T N 2.179 116.670 114.554 -0.106 0.000 2.665 155 T HA -0.119 4.231 4.350 0.000 0.000 0.268 155 T C 2.349 176.979 174.700 -0.117 0.000 1.035 155 T CA 1.356 63.415 62.100 -0.068 0.000 1.151 155 T CB -0.576 68.236 68.868 -0.093 0.000 0.862 155 T HN 0.430 nan 8.240 nan 0.000 0.438 156 A N 1.293 124.046 122.820 -0.112 0.000 1.902 156 A HA 0.183 4.503 4.320 0.000 0.000 0.217 156 A C 2.643 180.160 177.584 -0.111 0.000 1.181 156 A CA 1.821 53.805 52.037 -0.088 0.000 0.623 156 A CB -1.073 17.881 19.000 -0.076 0.000 0.818 156 A HN 0.516 nan 8.150 nan 0.000 0.443 157 A N -0.677 122.054 122.820 -0.148 0.000 1.930 157 A HA 0.032 4.352 4.320 0.000 0.000 0.217 157 A C 2.212 179.675 177.584 -0.202 0.000 1.175 157 A CA 1.653 53.584 52.037 -0.177 0.000 0.627 157 A CB -0.844 18.056 19.000 -0.167 0.000 0.815 157 A HN 0.357 nan 8.150 nan 0.000 0.443 158 V N -0.216 119.527 119.914 -0.285 0.000 2.343 158 V HA -0.253 3.867 4.120 0.000 0.000 0.247 158 V C 3.036 178.995 176.094 -0.224 0.000 1.051 158 V CA 1.963 64.051 62.300 -0.354 0.000 1.036 158 V CB -1.080 30.287 31.823 -0.759 0.000 0.654 158 V HN 0.626 nan 8.190 nan 0.000 0.451 159 A N -0.083 122.634 122.820 -0.171 0.000 1.855 159 A HA -0.074 4.246 4.320 0.000 0.000 0.215 159 A C 2.390 179.936 177.584 -0.065 0.000 1.191 159 A CA 1.960 53.939 52.037 -0.097 0.000 0.613 159 A CB -0.874 18.092 19.000 -0.057 0.000 0.829 159 A HN 0.567 nan 8.150 nan 0.000 0.442 160 A N -0.422 122.368 122.820 -0.050 0.000 2.015 160 A HA 0.253 4.573 4.320 0.000 0.000 0.219 160 A C 2.330 179.909 177.584 -0.008 0.000 1.163 160 A CA 1.723 53.765 52.037 0.008 0.000 0.646 160 A CB -0.748 18.294 19.000 0.070 0.000 0.806 160 A HN 1.028 nan 8.150 nan 0.000 0.448 161 A N -0.702 122.076 122.820 -0.069 0.000 2.066 161 A HA 0.379 4.699 4.320 0.000 0.000 0.218 161 A C 1.606 179.192 177.584 0.004 0.000 1.157 161 A CA 1.440 53.453 52.037 -0.039 0.000 0.670 161 A CB -0.615 18.361 19.000 -0.039 0.000 0.804 161 A HN 0.660 nan 8.150 nan 0.000 0.453 162 G N -2.026 106.753 108.800 -0.035 0.000 3.099 162 G HA2 0.464 4.424 3.960 0.000 0.000 0.151 162 G HA3 0.464 4.424 3.960 0.000 0.000 0.151 162 G C 0.354 175.226 174.900 -0.046 0.000 1.265 162 G CA 0.095 45.158 45.100 -0.061 0.000 0.981 162 G HN 0.977 nan 8.290 nan 0.000 0.601 169 D N -0.375 119.946 120.400 -0.132 0.000 2.309 169 D HA -0.080 4.560 4.640 0.000 0.000 0.212 169 D C 0.039 176.066 176.300 -0.454 0.000 0.968 169 D CA 1.314 55.131 54.000 -0.306 0.000 0.882 169 D CB 0.144 40.688 40.800 -0.426 0.000 0.918 169 D HN 0.632 nan 8.370 nan 0.000 0.503 170 H N -0.691 118.382 119.070 0.004 0.000 2.621 170 H HA 0.391 4.948 4.556 0.000 0.000 0.360 170 H C -1.824 173.508 175.328 0.007 0.000 1.163 170 H CA -1.587 54.466 56.048 0.008 0.000 1.194 170 H CB 1.846 31.612 29.762 0.007 0.000 1.649 170 H HN -0.027 nan 8.280 nan 0.000 0.532 171 P HA 0.403 nan 4.420 nan 0.000 0.282 171 P C 0.094 177.431 177.300 0.063 0.000 1.287 171 P CA -0.234 62.908 63.100 0.071 0.000 0.792 171 P CB 0.699 32.429 31.700 0.051 0.000 1.163 172 G N -0.035 108.788 108.800 0.038 0.000 2.758 172 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 172 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 172 G C -1.180 173.741 174.900 0.035 0.000 1.389 172 G CA -0.704 44.413 45.100 0.027 0.000 0.845 172 G HN 0.596 nan 8.290 nan 0.000 0.572 173 D N 1.807 122.226 120.400 0.032 0.000 2.389 173 D HA 0.479 5.119 4.640 0.000 0.000 0.247 173 D C -1.677 174.668 176.300 0.076 0.000 1.128 173 D CA -0.407 53.622 54.000 0.048 0.000 0.884 173 D CB 0.823 41.652 40.800 0.048 0.000 1.194 173 D HN 0.294 nan 8.370 nan 0.000 0.441 174 P HA 0.177 nan 4.420 nan 0.000 0.274 174 P C -0.645 176.763 177.300 0.179 0.000 1.237 174 P CA -0.618 62.539 63.100 0.095 0.000 0.793 174 P CB 0.699 32.427 31.700 0.046 0.000 0.977 175 W N 2.096 123.361 121.300 -0.058 0.000 2.884 175 W HA 0.238 4.898 4.660 0.000 0.000 0.336 175 W C -1.580 174.892 176.519 -0.079 0.000 1.038 175 W CA -0.523 56.780 57.345 -0.070 0.000 1.247 175 W CB 1.701 31.109 29.460 -0.086 0.000 1.351 175 W HN 0.133 nan 8.180 nan 0.000 0.446 176 T N 4.674 118.833 114.554 -0.659 0.000 2.729 176 T HA 0.171 4.521 4.350 0.000 0.000 0.296 176 T C 0.173 174.386 174.700 -0.811 0.000 0.928 176 T CA -0.209 61.561 62.100 -0.549 0.000 1.045 176 T CB 1.265 69.898 68.868 -0.391 0.000 0.902 176 T HN 0.201 nan 8.240 nan 0.000 0.500 177 V N 7.889 127.542 119.914 -0.435 0.000 2.485 177 V HA 0.062 4.182 4.120 0.000 0.000 0.287 177 V C -1.091 174.888 176.094 -0.191 0.000 1.022 177 V CA -1.080 61.090 62.300 -0.216 0.000 1.067 177 V CB 0.864 32.652 31.823 -0.059 0.000 0.967 177 V HN 0.740 nan 8.190 nan 0.000 0.479 178 P HA -0.047 nan 4.420 nan 0.000 0.217 178 P C -0.012 177.265 177.300 -0.039 0.000 1.150 178 P CA 1.229 64.282 63.100 -0.078 0.000 0.832 178 P CB 0.237 31.952 31.700 0.026 0.000 0.787 179 K N -1.098 119.309 120.400 0.012 0.000 2.535 179 K HA 0.381 4.701 4.320 0.000 0.000 0.250 179 K C -1.605 175.012 176.600 0.027 0.000 0.948 179 K CA -0.658 55.600 56.287 -0.048 0.000 0.796 179 K CB 1.912 34.408 32.500 -0.006 0.000 1.216 179 K HN -0.221 nan 8.250 nan 0.000 0.432 180 F N 3.889 123.661 119.950 -0.297 0.000 2.477 180 F HA 0.464 4.992 4.527 0.000 0.000 0.335 180 F C -1.570 174.025 175.800 -0.341 0.000 1.130 180 F CA -1.184 56.690 58.000 -0.210 0.000 0.948 180 F CB 0.657 39.556 39.000 -0.167 0.000 1.154 180 F HN 0.431 nan 8.300 nan 0.000 0.439 181 Y N 3.640 123.805 120.300 -0.226 0.000 2.524 181 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 181 Y C -0.921 174.854 175.900 -0.209 0.000 1.012 181 Y CA -0.790 57.130 58.100 -0.300 0.000 1.068 181 Y CB 1.573 39.976 38.460 -0.095 0.000 1.249 181 Y HN 0.412 nan 8.280 nan 0.000 0.468 182 W N 1.492 122.772 121.300 -0.033 0.000 2.361 182 W HA 0.337 4.997 4.660 0.000 0.000 0.309 182 W C 0.263 176.821 176.519 0.065 0.000 1.122 182 W CA -1.474 55.851 57.345 -0.034 0.000 1.208 182 W CB 1.329 30.741 29.460 -0.080 0.000 1.246 182 W HN 0.289 nan 8.180 nan 0.000 0.490 183 T N 3.458 118.154 114.554 0.235 0.000 2.851 183 T HA 0.482 4.832 4.350 0.000 0.000 0.298 183 T C -0.416 174.248 174.700 -0.062 0.000 0.977 183 T CA -0.145 61.937 62.100 -0.031 0.000 1.126 183 T CB 0.156 69.040 68.868 0.026 0.000 0.916 183 T HN 0.372 nan 8.240 nan 0.000 0.529 184 V N 3.552 123.345 119.914 -0.201 0.000 3.114 184 V HA 0.751 4.872 4.120 0.000 0.000 0.308 184 V C -0.877 175.072 176.094 -0.242 0.000 1.168 184 V CA -1.448 60.726 62.300 -0.209 0.000 1.015 184 V CB 1.756 33.472 31.823 -0.179 0.000 1.050 184 V HN 0.811 nan 8.190 nan 0.000 0.433 185 L N 3.405 124.441 121.223 -0.311 0.000 2.278 185 L HA 0.768 5.108 4.340 0.000 0.000 0.287 185 L C 0.781 177.506 176.870 -0.241 0.000 1.072 185 L CA 0.590 55.286 54.840 -0.239 0.000 0.819 185 L CB 0.492 42.403 42.059 -0.247 0.000 1.176 185 L HN 1.092 nan 8.230 nan 0.000 0.435 186 G N 5.807 114.413 108.800 -0.323 0.000 2.365 186 G HA2 0.289 4.249 3.960 0.000 0.000 0.293 186 G HA3 0.289 4.249 3.960 0.000 0.000 0.293 186 G C 0.851 175.625 174.900 -0.209 0.000 1.128 186 G CA -0.455 44.345 45.100 -0.501 0.000 0.971 186 G HN 0.834 nan 8.290 nan 0.000 0.422 187 L N 2.641 123.843 121.223 -0.035 0.000 2.046 187 L HA -0.183 4.157 4.340 0.000 0.000 0.208 187 L C 3.224 180.107 176.870 0.021 0.000 1.077 187 L CA 1.789 56.655 54.840 0.043 0.000 0.747 187 L CB -0.346 41.770 42.059 0.095 0.000 0.896 187 L HN 0.695 nan 8.230 nan 0.000 0.432 188 S N 0.108 115.821 115.700 0.023 0.000 2.370 188 S HA -0.211 4.259 4.470 0.000 0.000 0.226 188 S C 2.141 176.767 174.600 0.044 0.000 1.033 188 S CA 1.009 59.238 58.200 0.048 0.000 1.011 188 S CB -0.524 62.730 63.200 0.091 0.000 0.852 188 S HN 0.369 nan 8.310 nan 0.000 0.457 189 A N 1.761 124.588 122.820 0.012 0.000 1.898 189 A HA 0.158 4.478 4.320 0.000 0.000 0.216 189 A C 2.240 179.853 177.584 0.049 0.000 1.181 189 A CA 1.408 53.480 52.037 0.059 0.000 0.620 189 A CB -0.890 18.169 19.000 0.099 0.000 0.819 189 A HN 0.524 nan 8.150 nan 0.000 0.442 190 L N 0.139 121.374 121.223 0.021 0.000 2.012 190 L HA -0.131 4.209 4.340 0.000 0.000 0.210 190 L C 2.208 179.106 176.870 0.046 0.000 1.073 190 L CA 1.879 56.744 54.840 0.041 0.000 0.748 190 L CB -0.581 41.505 42.059 0.046 0.000 0.891 190 L HN 0.428 nan 8.230 nan 0.000 0.431 191 I N -1.176 119.419 120.570 0.042 0.000 2.179 191 I HA -0.302 3.868 4.170 0.000 0.000 0.242 191 I C 2.705 178.845 176.117 0.038 0.000 1.088 191 I CA 1.542 62.866 61.300 0.039 0.000 1.357 191 I CB -0.532 37.488 38.000 0.034 0.000 1.051 191 I HN 0.390 nan 8.210 nan 0.000 0.409 192 S N 0.726 116.451 115.700 0.042 0.000 2.359 192 S HA -0.165 4.305 4.470 0.000 0.000 0.224 192 S C 2.166 176.791 174.600 0.042 0.000 1.035 192 S CA 1.783 60.008 58.200 0.042 0.000 1.018 192 S CB -0.774 62.456 63.200 0.051 0.000 0.876 192 S HN 0.551 nan 8.310 nan 0.000 0.448 193 G N 0.639 109.469 108.800 0.049 0.000 2.418 193 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 193 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 193 G C 1.707 176.631 174.900 0.039 0.000 1.158 193 G CA 0.951 46.079 45.100 0.047 0.000 0.771 193 G HN 0.722 nan 8.290 nan 0.000 0.545 194 A N 0.791 123.635 122.820 0.039 0.000 1.908 194 A HA -0.036 4.284 4.320 0.000 0.000 0.218 194 A C 2.436 180.038 177.584 0.029 0.000 1.181 194 A CA 1.613 53.671 52.037 0.035 0.000 0.627 194 A CB -0.366 18.656 19.000 0.036 0.000 0.818 194 A HN 0.364 nan 8.150 nan 0.000 0.445 195 R N -0.750 119.767 120.500 0.028 0.000 2.148 195 R HA 0.024 4.364 4.340 0.000 0.000 0.223 195 R C 2.220 178.533 176.300 0.022 0.000 1.088 195 R CA 0.918 57.032 56.100 0.023 0.000 0.985 195 R CB -0.338 29.976 30.300 0.023 0.000 0.880 195 R HN 0.495 nan 8.270 nan 0.000 0.451 196 A N 0.870 123.705 122.820 0.025 0.000 2.168 196 A HA -0.001 4.319 4.320 0.000 0.000 0.215 196 A C 0.502 178.099 177.584 0.022 0.000 1.152 196 A CA 0.372 52.423 52.037 0.023 0.000 0.716 196 A CB -0.069 18.947 19.000 0.026 0.000 0.794 196 A HN 0.013 nan 8.150 nan 0.000 0.465 197 L N 0.789 122.026 121.223 0.023 0.000 2.410 197 L HA 0.259 4.599 4.340 0.000 0.000 0.273 197 L C 0.421 177.301 176.870 0.017 0.000 1.152 197 L CA -0.068 54.784 54.840 0.021 0.000 0.855 197 L CB 0.849 42.921 42.059 0.022 0.000 1.129 197 L HN 0.265 nan 8.230 nan 0.000 0.463 198 V N 2.669 122.593 119.914 0.016 0.000 2.850 198 V HA 0.535 4.655 4.120 0.000 0.000 0.315 198 V C -1.917 174.184 176.094 0.013 0.000 1.064 198 V CA -1.648 60.660 62.300 0.013 0.000 0.979 198 V CB 1.155 32.985 31.823 0.012 0.000 1.039 198 V HN 0.591 nan 8.190 nan 0.000 0.452 199 P HA -0.154 nan 4.420 nan 0.000 0.217 199 P C 0.853 178.159 177.300 0.010 0.000 1.151 199 P CA 1.790 64.896 63.100 0.010 0.000 0.849 199 P CB 0.097 31.802 31.700 0.009 0.000 0.787 200 D N -1.258 119.148 120.400 0.010 0.000 2.309 200 D HA -0.125 4.515 4.640 0.000 0.000 0.212 200 D C 1.322 177.630 176.300 0.012 0.000 0.968 200 D CA 0.897 54.903 54.000 0.010 0.000 0.882 200 D CB -0.581 40.225 40.800 0.010 0.000 0.918 200 D HN 0.245 nan 8.370 nan 0.000 0.503 201 D N -0.397 120.011 120.400 0.013 0.000 2.277 201 D HA 0.008 4.648 4.640 0.000 0.000 0.208 201 D C 0.940 177.250 176.300 0.016 0.000 0.962 201 D CA 0.339 54.349 54.000 0.015 0.000 0.865 201 D CB 0.610 41.420 40.800 0.017 0.000 0.939 201 D HN 0.259 nan 8.370 nan 0.000 0.510 202 L N -0.151 121.080 121.223 0.014 0.000 2.376 202 L HA 0.414 4.754 4.340 0.000 0.000 0.267 202 L C 1.726 178.603 176.870 0.012 0.000 1.035 202 L CA -0.843 54.006 54.840 0.014 0.000 0.800 202 L CB 1.475 43.541 42.059 0.013 0.000 1.290 202 L HN -0.373 nan 8.230 nan 0.000 0.462 203 R N -0.125 120.382 120.500 0.012 0.000 2.142 203 R HA 0.213 4.553 4.340 0.000 0.000 0.204 203 R C -1.314 174.991 176.300 0.008 0.000 1.059 203 R CA 0.045 56.151 56.100 0.011 0.000 1.055 203 R CB -0.739 29.568 30.300 0.012 0.000 0.976 203 R HN 0.623 nan 8.270 nan 0.000 0.483 218 Y N 0.759 121.059 120.300 -0.000 0.000 3.213 218 Y HA 0.312 4.862 4.550 0.000 0.000 0.208 218 Y C 1.813 177.707 175.900 -0.010 0.000 1.044 218 Y CA 0.724 58.807 58.100 -0.027 0.000 1.520 218 Y CB 0.095 38.545 38.460 -0.016 0.000 1.447 218 Y HN 0.806 nan 8.280 nan 0.000 0.393 219 S N 0.833 116.660 115.700 0.212 0.000 2.624 219 S HA 0.074 4.544 4.470 0.000 0.000 0.263 219 S C 0.471 175.190 174.600 0.197 0.000 1.287 219 S CA -0.054 58.241 58.200 0.158 0.000 0.990 219 S CB 0.905 64.182 63.200 0.128 0.000 0.950 219 S HN 0.214 nan 8.310 nan 0.000 0.561 220 D N 0.661 121.207 120.400 0.243 0.000 2.149 220 D HA -0.097 4.543 4.640 0.000 0.000 0.198 220 D C 1.409 177.979 176.300 0.449 0.000 0.990 220 D CA 1.703 55.968 54.000 0.442 0.000 0.839 220 D CB -0.558 40.409 40.800 0.278 0.000 0.948 220 D HN 0.833 nan 8.370 nan 0.000 0.460 221 D N -0.617 119.935 120.400 0.253 0.000 2.178 221 D HA -0.066 4.575 4.640 0.000 0.000 0.201 221 D C 1.970 178.392 176.300 0.204 0.000 0.980 221 D CA 1.355 55.479 54.000 0.207 0.000 0.842 221 D CB -0.225 40.651 40.800 0.127 0.000 0.948 221 D HN 0.208 nan 8.370 nan 0.000 0.472 222 G N -0.722 108.187 108.800 0.182 0.000 2.985 222 G HA2 0.155 4.115 3.960 0.000 0.000 0.209 222 G HA3 0.155 4.115 3.960 0.000 0.000 0.209 222 G C 0.499 175.456 174.900 0.097 0.000 1.165 222 G CA -0.214 44.967 45.100 0.135 0.000 0.776 222 G HN 0.228 nan 8.290 nan 0.000 0.541 223 I N 0.466 121.099 120.570 0.105 0.000 2.392 223 I HA 0.281 4.451 4.170 0.000 0.000 0.295 223 I C 0.132 176.172 176.117 -0.128 0.000 0.985 223 I CA -0.621 60.611 61.300 -0.113 0.000 1.221 223 I CB 2.039 39.802 38.000 -0.396 0.000 1.366 223 I HN -0.096 nan 8.210 nan 0.000 0.467 224 D N 4.174 124.489 120.400 -0.142 0.000 2.423 224 D HA 0.288 4.928 4.640 0.000 0.000 0.212 224 D C 0.175 176.468 176.300 -0.011 0.000 1.060 224 D CA 0.482 54.480 54.000 -0.003 0.000 0.872 224 D CB 1.088 41.919 40.800 0.051 0.000 1.012 224 D HN 0.548 nan 8.370 nan 0.000 0.503 225 A N 0.268 122.995 122.820 -0.155 0.000 2.594 225 A HA 0.603 4.923 4.320 0.000 0.000 0.295 225 A C -1.597 175.859 177.584 -0.212 0.000 1.071 225 A CA -0.558 51.435 52.037 -0.074 0.000 0.685 225 A CB 2.228 21.244 19.000 0.025 0.000 1.285 225 A HN -0.078 nan 8.150 nan 0.000 0.405 226 V N 1.128 120.970 119.914 -0.120 0.000 2.841 226 V HA 0.689 4.809 4.120 0.000 0.000 0.310 226 V C -1.320 174.715 176.094 -0.099 0.000 1.090 226 V CA -0.475 61.709 62.300 -0.193 0.000 0.930 226 V CB 2.169 33.878 31.823 -0.191 0.000 1.014 226 V HN 0.948 nan 8.190 nan 0.000 0.425 227 V N 5.656 125.506 119.914 -0.108 0.000 2.334 227 V HA 0.489 4.609 4.120 0.000 0.000 0.281 227 V C -0.098 175.875 176.094 -0.202 0.000 1.016 227 V CA -0.486 61.705 62.300 -0.182 0.000 0.832 227 V CB 1.393 33.111 31.823 -0.175 0.000 0.999 227 V HN 0.929 nan 8.190 nan 0.000 0.439 228 E N 3.952 124.032 120.200 -0.199 0.000 2.042 228 E HA 0.565 4.915 4.350 0.000 0.000 0.260 228 E C 0.119 176.612 176.600 -0.179 0.000 0.975 228 E CA -0.234 56.087 56.400 -0.132 0.000 0.799 228 E CB 1.418 31.089 29.700 -0.049 0.000 1.131 228 E HN 0.818 nan 8.360 nan 0.000 0.423 229 A N 3.146 125.866 122.820 -0.167 0.000 2.287 229 A HA 0.244 4.564 4.320 0.000 0.000 0.273 229 A C 0.126 177.689 177.584 -0.035 0.000 1.091 229 A CA -0.762 51.198 52.037 -0.128 0.000 0.817 229 A CB 0.503 19.453 19.000 -0.083 0.000 1.069 229 A HN 0.605 nan 8.150 nan 0.000 0.492 230 D N -0.347 120.060 120.400 0.011 0.000 2.433 230 D HA 0.185 4.825 4.640 0.000 0.000 0.255 230 D C 0.757 177.062 176.300 0.008 0.000 1.226 230 D CA -0.147 53.860 54.000 0.012 0.000 1.015 230 D CB 0.270 41.083 40.800 0.021 0.000 1.091 230 D HN 0.490 nan 8.370 nan 0.000 0.527 231 E N -0.834 119.371 120.200 0.007 0.000 2.153 231 E HA -0.243 4.107 4.350 0.000 0.000 0.194 231 E C 1.883 178.485 176.600 0.003 0.000 0.988 231 E CA 1.504 57.907 56.400 0.006 0.000 0.811 231 E CB -0.230 29.474 29.700 0.006 0.000 0.746 231 E HN 0.592 nan 8.360 nan 0.000 0.466 232 Q N -0.401 119.400 119.800 0.001 0.000 2.061 232 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 232 Q C 2.044 178.041 176.000 -0.005 0.000 0.984 232 Q CA 1.899 57.699 55.803 -0.004 0.000 0.846 232 Q CB -0.318 28.414 28.738 -0.010 0.000 0.902 232 Q HN 0.372 nan 8.270 nan 0.000 0.421 233 A N 0.906 123.726 122.820 0.001 0.000 1.930 233 A HA -0.184 4.136 4.320 0.000 0.000 0.217 233 A C 2.104 179.688 177.584 -0.000 0.000 1.175 233 A CA 1.395 53.433 52.037 0.002 0.000 0.627 233 A CB -0.582 18.432 19.000 0.024 0.000 0.815 233 A HN 0.378 nan 8.150 nan 0.000 0.443 234 R N -0.483 120.019 120.500 0.002 0.000 2.075 234 R HA -0.069 4.271 4.340 0.000 0.000 0.232 234 R C 2.293 178.596 176.300 0.004 0.000 1.126 234 R CA 1.251 57.354 56.100 0.004 0.000 0.963 234 R CB -0.336 29.968 30.300 0.007 0.000 0.858 234 R HN 0.454 nan 8.270 nan 0.000 0.435 235 A N 0.591 123.413 122.820 0.003 0.000 1.972 235 A HA -0.079 4.242 4.320 0.000 0.000 0.219 235 A C 2.266 179.849 177.584 -0.002 0.000 1.169 235 A CA 1.553 53.591 52.037 0.002 0.000 0.635 235 A CB -0.524 18.476 19.000 0.000 0.000 0.810 235 A HN 0.503 nan 8.150 nan 0.000 0.446 236 A N -0.178 122.638 122.820 -0.007 0.000 1.930 236 A HA -0.137 4.183 4.320 0.000 0.000 0.217 236 A C 2.116 179.694 177.584 -0.010 0.000 1.175 236 A CA 1.867 53.897 52.037 -0.013 0.000 0.627 236 A CB -0.412 18.576 19.000 -0.020 0.000 0.815 236 A HN 0.541 nan 8.150 nan 0.000 0.443 237 K N -0.210 120.186 120.400 -0.006 0.000 2.097 237 K HA -0.082 4.238 4.320 0.000 0.000 0.206 237 K C 1.788 178.396 176.600 0.013 0.000 1.049 237 K CA 1.471 57.758 56.287 0.000 0.000 0.933 237 K CB -0.232 32.269 32.500 0.001 0.000 0.717 237 K HN 0.232 nan 8.250 nan 0.000 0.442 238 V N 1.264 121.185 119.914 0.012 0.000 2.295 238 V HA -0.256 3.864 4.120 0.000 0.000 0.246 238 V C 2.428 178.533 176.094 0.019 0.000 1.049 238 V CA 2.067 64.378 62.300 0.019 0.000 1.024 238 V CB -0.670 31.163 31.823 0.016 0.000 0.648 238 V HN 0.502 nan 8.190 nan 0.000 0.447 239 A N -0.216 122.609 122.820 0.008 0.000 1.933 239 A HA -0.082 4.238 4.320 0.000 0.000 0.218 239 A C 2.398 179.981 177.584 -0.002 0.000 1.175 239 A CA 1.989 54.027 52.037 0.002 0.000 0.628 239 A CB -0.717 18.278 19.000 -0.008 0.000 0.814 239 A HN 0.572 nan 8.150 nan 0.000 0.444 240 A N -0.271 122.551 122.820 0.003 0.000 1.898 240 A HA -0.011 4.309 4.320 0.000 0.000 0.216 240 A C 2.159 179.794 177.584 0.085 0.000 1.181 240 A CA 1.418 53.462 52.037 0.012 0.000 0.620 240 A CB -0.550 18.461 19.000 0.019 0.000 0.819 240 A HN 0.467 nan 8.150 nan 0.000 0.442 241 L N -0.821 120.457 121.223 0.091 0.000 2.056 241 L HA -0.186 4.154 4.340 0.000 0.000 0.207 241 L C 3.099 180.035 176.870 0.110 0.000 1.078 241 L CA 1.020 55.935 54.840 0.125 0.000 0.749 241 L CB -0.542 41.560 42.059 0.073 0.000 0.901 241 L HN 0.439 nan 8.230 nan 0.000 0.433 242 A N 0.058 122.915 122.820 0.061 0.000 1.978 242 A HA -0.192 4.128 4.320 0.000 0.000 0.220 242 A C 2.494 180.099 177.584 0.035 0.000 1.170 242 A CA 1.711 53.777 52.037 0.048 0.000 0.636 242 A CB -0.636 18.383 19.000 0.030 0.000 0.810 242 A HN 0.420 nan 8.150 nan 0.000 0.448 243 A N -1.337 121.473 122.820 -0.016 0.000 2.015 243 A HA -0.117 4.203 4.320 0.000 0.000 0.219 243 A C 1.325 178.827 177.584 -0.138 0.000 1.163 243 A CA 0.859 52.835 52.037 -0.102 0.000 0.646 243 A CB -0.660 18.227 19.000 -0.188 0.000 0.806 243 A HN 0.608 nan 8.150 nan 0.000 0.448 244 H N 0.168 119.254 119.070 0.026 0.000 2.768 244 H HA 0.408 4.964 4.556 0.000 0.000 0.219 244 H C 1.555 176.926 175.328 0.071 0.000 1.898 244 H CA 0.372 56.445 56.048 0.041 0.000 1.313 244 H CB -0.135 29.645 29.762 0.029 0.000 1.701 244 H HN 0.488 nan 8.280 nan 0.000 0.534 245 A N 1.397 124.317 122.820 0.166 0.000 1.969 245 A HA -0.159 4.161 4.320 0.000 0.000 0.218 245 A C 2.522 180.219 177.584 0.188 0.000 1.169 245 A CA 1.679 53.818 52.037 0.170 0.000 0.635 245 A CB -0.461 18.650 19.000 0.184 0.000 0.810 245 A HN 0.569 nan 8.150 nan 0.000 0.445 246 T N -3.320 111.366 114.554 0.219 0.000 2.962 246 T HA -0.099 4.251 4.350 0.000 0.000 0.270 246 T C 1.582 176.359 174.700 0.128 0.000 1.088 246 T CA 1.462 63.674 62.100 0.186 0.000 1.127 246 T CB -0.088 68.889 68.868 0.182 0.000 0.883 246 T HN 0.437 nan 8.240 nan 0.000 0.493 247 Q N -0.054 119.821 119.800 0.125 0.000 2.431 247 Q HA 0.398 4.738 4.340 0.000 0.000 0.244 247 Q C 0.175 176.208 176.000 0.056 0.000 0.880 247 Q CA 0.319 56.164 55.803 0.071 0.000 0.954 247 Q CB 1.208 29.973 28.738 0.045 0.000 1.105 247 Q HN 0.457 nan 8.270 nan 0.000 0.558 248 V N 1.002 120.966 119.914 0.084 0.000 2.760 248 V HA 0.452 4.572 4.120 0.000 0.000 0.309 248 V C -0.631 175.506 176.094 0.072 0.000 1.077 248 V CA -0.884 61.456 62.300 0.067 0.000 0.910 248 V CB 2.566 34.433 31.823 0.073 0.000 1.008 248 V HN -0.213 nan 8.190 nan 0.000 0.424 249 V N 4.551 124.497 119.914 0.053 0.000 2.384 249 V HA 0.454 4.574 4.120 0.000 0.000 0.287 249 V C -0.091 176.028 176.094 0.042 0.000 1.020 249 V CA -0.671 61.659 62.300 0.049 0.000 0.850 249 V CB 1.881 33.728 31.823 0.040 0.000 0.987 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 V N 4.302 124.241 119.914 0.043 0.000 2.498 250 V HA 0.519 4.639 4.120 0.000 0.000 0.279 250 V C 1.138 177.250 176.094 0.030 0.000 1.048 250 V CA -0.008 62.314 62.300 0.036 0.000 0.967 250 V CB 1.336 33.180 31.823 0.036 0.000 0.988 250 V HN 0.980 nan 8.190 nan 0.000 0.473 251 G N 5.070 113.886 108.800 0.026 0.000 2.684 251 G HA2 0.290 4.250 3.960 0.000 0.000 0.255 251 G HA3 0.290 4.250 3.960 0.000 0.000 0.255 251 G C -1.390 173.522 174.900 0.020 0.000 1.219 251 G CA -0.728 44.385 45.100 0.022 0.000 0.901 251 G HN 0.630 nan 8.290 nan 0.000 0.548 252 P HA -0.044 nan 4.420 nan 0.000 0.223 252 P C 1.741 179.050 177.300 0.015 0.000 1.151 252 P CA 1.727 64.837 63.100 0.016 0.000 0.787 252 P CB 0.082 31.790 31.700 0.014 0.000 0.788 253 T N -5.803 108.761 114.554 0.015 0.000 3.065 253 T HA 0.349 4.699 4.350 0.000 0.000 0.252 253 T C 1.516 176.225 174.700 0.016 0.000 1.099 253 T CA 0.477 62.585 62.100 0.015 0.000 1.063 253 T CB -0.804 68.072 68.868 0.014 0.000 0.948 253 T HN 0.210 nan 8.240 nan 0.000 0.506 254 G N 1.890 110.701 108.800 0.018 0.000 2.147 254 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 254 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 254 G C 0.995 175.907 174.900 0.020 0.000 1.005 254 G CA 0.204 45.315 45.100 0.019 0.000 0.713 254 G HN 0.462 nan 8.290 nan 0.000 0.515 255 R N -0.535 119.977 120.500 0.021 0.000 2.282 255 R HA 0.593 4.933 4.340 0.000 0.000 0.195 255 R C 1.040 177.356 176.300 0.026 0.000 0.909 255 R CA 1.174 57.287 56.100 0.023 0.000 1.039 255 R CB 0.505 30.817 30.300 0.021 0.000 1.015 255 R HN 1.000 nan 8.270 nan 0.000 0.513 256 A N 0.199 123.035 122.820 0.026 0.000 2.566 256 A HA 0.851 5.171 4.320 0.000 0.000 0.292 256 A C -1.453 176.148 177.584 0.029 0.000 1.112 256 A CA -0.217 51.837 52.037 0.028 0.000 0.707 256 A CB 1.883 20.899 19.000 0.026 0.000 1.302 256 A HN 0.131 nan 8.150 nan 0.000 0.409 257 A N -0.711 122.127 122.820 0.031 0.000 2.593 257 A HA 1.040 5.360 4.320 0.000 0.000 0.290 257 A C -0.545 177.056 177.584 0.029 0.000 1.126 257 A CA -0.055 52.001 52.037 0.032 0.000 0.695 257 A CB 1.218 20.240 19.000 0.036 0.000 1.290 257 A HN 2.671 nan 8.150 nan 0.000 0.414 258 A N 0.043 122.879 122.820 0.026 0.000 2.594 258 A HA 0.728 5.048 4.320 0.000 0.000 0.295 258 A C -0.870 176.724 177.584 0.016 0.000 1.071 258 A CA -0.496 51.551 52.037 0.018 0.000 0.685 258 A CB 0.593 19.601 19.000 0.013 0.000 1.285 258 A HN 0.926 nan 8.150 nan 0.000 0.405 259 L N 0.606 121.831 121.223 0.004 0.000 2.657 259 L HA 0.332 4.672 4.340 0.000 0.000 0.240 259 L C 2.118 178.986 176.870 -0.002 0.000 1.151 259 L CA 0.146 54.985 54.840 -0.002 0.000 0.831 259 L CB 0.756 42.802 42.059 -0.022 0.000 1.539 259 L HN 1.017 nan 8.230 nan 0.000 0.511 260 S N -0.101 115.596 115.700 -0.005 0.000 2.419 260 S HA -0.190 4.280 4.470 0.000 0.000 0.235 260 S C 1.278 175.871 174.600 -0.012 0.000 1.019 260 S CA 1.348 59.546 58.200 -0.004 0.000 0.982 260 S CB -0.816 62.382 63.200 -0.004 0.000 0.789 260 S HN 0.834 nan 8.310 nan 0.000 0.490 261 N N 2.070 120.756 118.700 -0.024 0.000 2.571 261 N HA -0.082 4.658 4.740 0.000 0.000 0.189 261 N C 0.147 175.644 175.510 -0.021 0.000 1.154 261 N CA 0.737 53.769 53.050 -0.029 0.000 0.907 261 N CB -1.097 37.361 38.487 -0.048 0.000 0.977 261 N HN 0.402 nan 8.380 nan 0.000 0.449 262 N N -0.908 117.784 118.700 -0.013 0.000 2.753 262 N HA -0.161 4.579 4.740 0.000 0.000 0.251 262 N C -1.201 174.305 175.510 -0.007 0.000 1.097 262 N CA 0.614 53.661 53.050 -0.006 0.000 0.786 262 N CB -1.512 36.973 38.487 -0.004 0.000 1.137 262 N HN 0.451 nan 8.380 nan 0.000 0.566 263 L N 0.826 122.041 121.223 -0.013 0.000 2.278 263 L HA 0.509 4.849 4.340 0.000 0.000 0.287 263 L C 1.024 177.895 176.870 0.001 0.000 1.072 263 L CA -0.429 54.404 54.840 -0.011 0.000 0.819 263 L CB 1.108 43.151 42.059 -0.027 0.000 1.176 263 L HN 0.083 nan 8.230 nan 0.000 0.435 264 A N 5.345 128.170 122.820 0.009 0.000 2.401 264 A HA 0.659 4.979 4.320 0.000 0.000 0.259 264 A C -0.405 177.195 177.584 0.027 0.000 1.103 264 A CA -0.362 51.686 52.037 0.018 0.000 0.789 264 A CB 0.452 19.462 19.000 0.017 0.000 1.035 264 A HN 0.668 nan 8.150 nan 0.000 0.491 265 L N 0.890 122.134 121.223 0.034 0.000 2.381 265 L HA 0.838 5.178 4.340 0.000 0.000 0.268 265 L C -2.862 174.034 176.870 0.043 0.000 0.997 265 L CA -2.311 52.557 54.840 0.046 0.000 0.818 265 L CB 1.790 43.885 42.059 0.060 0.000 1.310 265 L HN 0.292 nan 8.230 nan 0.000 0.416 266 P HA 0.350 nan 4.420 nan 0.000 0.274 266 P C -0.744 176.582 177.300 0.044 0.000 1.231 266 P CA 0.076 63.202 63.100 0.042 0.000 0.790 266 P CB 0.873 32.600 31.700 0.044 0.000 0.951 267 I N 2.744 123.337 120.570 0.038 0.000 2.310 267 I HA 0.228 4.398 4.170 0.000 0.000 0.287 267 I C 0.329 176.468 176.117 0.036 0.000 1.073 267 I CA -0.354 60.968 61.300 0.036 0.000 1.216 267 I CB -0.076 37.942 38.000 0.031 0.000 1.415 267 I HN 0.056 nan 8.210 nan 0.000 0.480 268 L N 4.457 125.705 121.223 0.042 0.000 2.379 268 L HA 0.503 4.843 4.340 0.000 0.000 0.269 268 L C 1.336 178.225 176.870 0.032 0.000 1.084 268 L CA -0.330 54.537 54.840 0.045 0.000 0.802 268 L CB 1.590 43.690 42.059 0.068 0.000 1.175 268 L HN 0.617 nan 8.230 nan 0.000 0.448 269 A N 0.283 123.119 122.820 0.026 0.000 2.218 269 A HA 0.056 4.376 4.320 0.000 0.000 0.209 269 A C 0.137 177.713 177.584 -0.013 0.000 1.168 269 A CA 0.263 52.303 52.037 0.005 0.000 0.804 269 A CB -0.240 18.762 19.000 0.002 0.000 0.834 269 A HN 0.699 nan 8.150 nan 0.000 0.482 270 D N 0.932 121.336 120.400 0.007 0.000 2.303 270 D HA 0.475 5.115 4.640 0.000 0.000 0.236 270 D C -0.642 175.615 176.300 -0.072 0.000 1.068 270 D CA 0.073 54.046 54.000 -0.046 0.000 0.830 270 D CB 1.187 42.006 40.800 0.032 0.000 1.109 270 D HN 0.366 nan 8.370 nan 0.000 0.496 271 E N 1.150 121.229 120.200 -0.202 0.000 2.222 271 E HA 0.395 4.745 4.350 0.000 0.000 0.267 271 E C -0.887 175.438 176.600 -0.458 0.000 0.884 271 E CA -0.754 55.535 56.400 -0.184 0.000 0.764 271 E CB 1.661 31.341 29.700 -0.033 0.000 1.169 271 E HN 0.353 nan 8.360 nan 0.000 0.413 272 H N 0.844 119.648 119.070 -0.442 0.000 2.529 272 H HA 0.513 5.069 4.556 0.000 0.000 0.348 272 H C -1.208 173.678 175.328 -0.737 0.000 1.152 272 H CA -0.386 55.383 56.048 -0.466 0.000 1.202 272 H CB 0.926 30.454 29.762 -0.390 0.000 1.562 272 H HN 0.398 nan 8.280 nan 0.000 0.515 273 Y N -0.260 119.964 120.300 -0.126 0.000 2.562 273 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 273 Y C -0.914 174.981 175.900 -0.009 0.000 1.045 273 Y CA -1.081 56.988 58.100 -0.053 0.000 1.028 273 Y CB 1.684 40.038 38.460 -0.176 0.000 1.297 273 Y HN 0.319 nan 8.280 nan 0.000 0.463 274 V N 3.128 123.174 119.914 0.220 0.000 2.495 274 V HA 0.325 4.445 4.120 0.000 0.000 0.298 274 V C -0.862 175.179 176.094 -0.089 0.000 1.031 274 V CA -0.826 61.505 62.300 0.052 0.000 0.871 274 V CB 1.820 33.656 31.823 0.021 0.000 0.988 274 V HN 0.547 nan 8.190 nan 0.000 0.432 275 L N 5.035 126.120 121.223 -0.231 0.000 2.342 275 L HA 0.524 4.865 4.340 0.000 0.000 0.285 275 L C 1.100 177.572 176.870 -0.664 0.000 1.095 275 L CA 0.600 55.095 54.840 -0.575 0.000 0.843 275 L CB 0.718 42.502 42.059 -0.457 0.000 1.201 275 L HN 0.757 nan 8.230 nan 0.000 0.445 276 A N 3.783 126.058 122.820 -0.908 0.000 2.081 276 A HA 0.595 4.915 4.320 0.000 0.000 0.214 276 A C 0.926 178.225 177.584 -0.475 0.000 1.158 276 A CA 0.709 52.155 52.037 -0.985 0.000 0.724 276 A CB -0.237 17.788 19.000 -1.625 0.000 0.826 276 A HN 0.782 nan 8.150 nan 0.000 0.463 277 G N -2.219 106.375 108.800 -0.343 0.000 2.766 277 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 277 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 277 G C -0.183 174.614 174.900 -0.172 0.000 1.431 277 G CA 0.099 45.120 45.100 -0.132 0.000 1.042 277 G HN 1.602 nan 8.290 nan 0.000 0.542 278 G N -0.054 108.660 108.800 -0.143 0.000 2.592 278 G HA2 0.355 4.315 3.960 0.000 0.000 0.684 278 G HA3 0.355 4.315 3.960 0.000 0.000 0.684 278 G C -0.266 174.549 174.900 -0.141 0.000 1.291 278 G CA -0.206 44.812 45.100 -0.137 0.000 0.891 278 G HN 1.481 nan 8.290 nan 0.000 0.544 279 S N 0.085 115.722 115.700 -0.105 0.000 2.462 279 S HA 0.764 5.234 4.470 0.000 0.000 0.294 279 S C 0.771 175.333 174.600 -0.063 0.000 1.144 279 S CA 0.237 58.391 58.200 -0.077 0.000 1.088 279 S CB 1.531 64.699 63.200 -0.054 0.000 1.009 279 S HN 1.880 nan 8.310 nan 0.000 0.484 280 A N 2.693 125.484 122.820 -0.048 0.000 2.407 280 A HA 0.637 4.957 4.320 0.000 0.000 0.248 280 A C 0.945 178.543 177.584 0.023 0.000 1.082 280 A CA -0.055 51.980 52.037 -0.005 0.000 0.785 280 A CB -0.208 18.799 19.000 0.011 0.000 1.020 280 A HN 0.882 nan 8.150 nan 0.000 0.489 281 G N -0.282 108.551 108.800 0.054 0.000 2.531 281 G HA2 0.543 4.503 3.960 0.000 0.000 0.253 281 G HA3 0.543 4.503 3.960 0.000 0.000 0.253 281 G C 0.436 175.373 174.900 0.061 0.000 1.439 281 G CA -0.036 45.098 45.100 0.056 0.000 1.056 281 G HN 1.548 nan 8.290 nan 0.000 0.555 282 A N -0.351 122.506 122.820 0.061 0.000 2.492 282 A HA 0.497 4.817 4.320 0.000 0.000 0.254 282 A C 0.652 178.282 177.584 0.078 0.000 1.091 282 A CA -0.015 52.058 52.037 0.059 0.000 0.768 282 A CB 0.003 19.033 19.000 0.050 0.000 1.028 282 A HN 0.550 nan 8.150 nan 0.000 0.498 283 R N 1.551 122.098 120.500 0.078 0.000 2.536 283 R HA 0.376 4.716 4.340 0.000 0.000 0.279 283 R C -0.155 176.192 176.300 0.078 0.000 1.001 283 R CA -0.670 55.492 56.100 0.104 0.000 1.027 283 R CB 0.940 31.307 30.300 0.112 0.000 1.096 283 R HN 0.900 nan 8.270 nan 0.000 0.502 284 D N 0.512 120.964 120.400 0.088 0.000 2.469 284 D HA -0.022 4.618 4.640 0.000 0.000 0.278 284 D C 0.387 176.683 176.300 -0.008 0.000 1.231 284 D CA -0.284 53.740 54.000 0.039 0.000 1.075 284 D CB 0.382 41.209 40.800 0.045 0.000 1.121 284 D HN 0.468 nan 8.370 nan 0.000 0.571 285 E N -0.995 119.179 120.200 -0.044 0.000 2.268 285 E HA -0.109 4.241 4.350 0.000 0.000 0.195 285 E C 1.830 178.348 176.600 -0.137 0.000 0.995 285 E CA 0.532 56.889 56.400 -0.071 0.000 0.836 285 E CB -0.020 29.641 29.700 -0.065 0.000 0.763 285 E HN 0.363 nan 8.360 nan 0.000 0.491 286 R N -0.328 120.026 120.500 -0.243 0.000 2.299 286 R HA 0.043 4.383 4.340 0.000 0.000 0.197 286 R C 1.176 177.255 176.300 -0.368 0.000 0.971 286 R CA 0.517 56.334 56.100 -0.473 0.000 1.030 286 R CB 0.316 30.000 30.300 -1.026 0.000 0.932 286 R HN 0.183 nan 8.270 nan 0.000 0.477 287 G N 0.260 108.994 108.800 -0.109 0.000 2.137 287 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 287 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 287 G C -0.710 174.375 174.900 0.308 0.000 1.002 287 G CA -0.277 44.865 45.100 0.070 0.000 0.702 287 G HN 0.141 nan 8.290 nan 0.000 0.515 288 W N 0.934 122.265 121.300 0.052 0.000 2.573 288 W HA 0.630 5.290 4.660 -0.000 0.000 0.326 288 W C 0.478 177.030 176.519 0.056 0.000 1.049 288 W CA -1.970 55.414 57.345 0.065 0.000 1.220 288 W CB 0.702 30.205 29.460 0.072 0.000 1.373 288 W HN 0.207 nan 8.180 nan 0.000 0.507 289 E N 0.368 120.733 120.200 0.275 0.000 2.398 289 E HA 0.146 4.497 4.350 0.000 0.000 0.263 289 E C 0.803 177.496 176.600 0.154 0.000 1.046 289 E CA 0.432 56.938 56.400 0.177 0.000 0.908 289 E CB 0.890 30.682 29.700 0.154 0.000 0.963 289 E HN 0.360 nan 8.360 nan 0.000 0.431 290 T N -1.651 112.968 114.554 0.109 0.000 3.182 290 T HA 0.151 4.501 4.350 0.000 0.000 0.277 290 T C -0.365 174.346 174.700 0.018 0.000 1.013 290 T CA -0.536 61.602 62.100 0.063 0.000 0.900 290 T CB 0.204 69.112 68.868 0.066 0.000 1.098 290 T HN 0.277 nan 8.240 nan 0.000 0.543 291 D N 0.347 120.771 120.400 0.041 0.000 2.861 291 D HA 0.267 4.907 4.640 0.000 0.000 0.216 291 D C 0.860 177.192 176.300 0.054 0.000 1.323 291 D CA -0.662 53.390 54.000 0.087 0.000 0.917 291 D CB 1.324 42.201 40.800 0.129 0.000 1.582 291 D HN 0.034 nan 8.370 nan 0.000 0.576 292 L N 2.656 123.868 121.223 -0.019 0.000 2.261 292 L HA -0.070 4.270 4.340 0.000 0.000 0.216 292 L C 1.829 178.715 176.870 0.027 0.000 1.114 292 L CA 0.889 55.603 54.840 -0.209 0.000 0.777 292 L CB -0.118 41.633 42.059 -0.513 0.000 0.910 292 L HN 0.469 nan 8.230 nan 0.000 0.440 293 L N -0.268 120.982 121.223 0.046 0.000 2.591 293 L HA 0.197 4.537 4.340 0.000 0.000 0.228 293 L C 1.298 178.267 176.870 0.166 0.000 1.133 293 L CA -0.627 54.272 54.840 0.099 0.000 0.880 293 L CB -0.400 41.676 42.059 0.029 0.000 1.033 293 L HN 0.080 nan 8.230 nan 0.000 0.450 294 A N 0.311 123.217 122.820 0.143 0.000 2.561 294 A HA 0.353 4.673 4.320 0.000 0.000 0.234 294 A C 1.529 179.175 177.584 0.102 0.000 1.055 294 A CA 0.760 52.871 52.037 0.124 0.000 0.756 294 A CB -0.219 18.849 19.000 0.112 0.000 0.986 294 A HN 0.595 nan 8.150 nan 0.000 0.505 295 G N 0.771 109.617 108.800 0.076 0.000 2.184 295 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 295 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 295 G C 0.533 175.444 174.900 0.018 0.000 0.975 295 G CA 0.655 45.779 45.100 0.041 0.000 0.642 295 G HN 0.895 nan 8.290 nan 0.000 0.536 296 L N -0.048 121.198 121.223 0.038 0.000 2.607 296 L HA 0.456 4.796 4.340 0.000 0.000 0.228 296 L C 2.097 178.828 176.870 -0.233 0.000 1.123 296 L CA 0.737 55.551 54.840 -0.042 0.000 0.890 296 L CB 0.146 42.244 42.059 0.065 0.000 1.103 296 L HN 0.969 nan 8.230 nan 0.000 0.468 297 G N -0.454 108.248 108.800 -0.163 0.000 2.141 297 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 297 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 297 G C 0.133 174.868 174.900 -0.275 0.000 0.984 297 G CA -0.432 44.538 45.100 -0.217 0.000 0.660 297 G HN 0.123 nan 8.290 nan 0.000 0.525 298 F N 0.000 119.928 119.950 -0.037 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 298 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574