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 1qe5_1_C DATA FIRST_RESID 9 DATA SEQUENCE PPLDDPATDP FLVARAAADH IAQATGVEGH DMALVLGSGW GGAAELLGEV DATA SEQUENCE VAEVPTHEIP GFSXXXXXXX XSVTRSIRVE RADGSVRHAL VLGSRTHLYE DATA SEQUENCE GKGVRAVVHG VRTAAATGAE TLILTNGCGG LNQEWGAGTP VLLSDHINLT DATA SEQUENCE ARSPLEGPTF VDLTDVYSPR LRELAHRVDP TLPEGVYAQF PGPHYETPAE DATA SEQUENCE VRMAGILGAD LVGMSTTLEA IAARHCGLEV LGVSLVTNLA AGISPTPLSH DATA SEQUENCE AEVIEAGQAA GPRISALLAD IAKR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.266 177.300 -0.057 0.000 1.155 9 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 9 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 10 P HA 0.040 nan 4.420 nan 0.000 0.266 10 P C 0.579 177.817 177.300 -0.104 0.000 1.215 10 P CA -0.449 62.604 63.100 -0.079 0.000 0.763 10 P CB 1.243 32.908 31.700 -0.059 0.000 0.806 11 L N 3.864 124.993 121.223 -0.156 0.000 2.079 11 L HA -0.183 4.151 4.340 -0.011 0.000 0.210 11 L C 1.816 178.598 176.870 -0.147 0.000 1.081 11 L CA 2.151 56.875 54.840 -0.194 0.000 0.752 11 L CB -0.934 40.937 42.059 -0.313 0.000 0.896 11 L HN 0.448 nan 8.230 nan 0.000 0.433 12 D N -1.797 118.530 120.400 -0.121 0.000 2.347 12 D HA -0.134 4.499 4.640 -0.011 0.000 0.215 12 D C 0.506 176.765 176.300 -0.068 0.000 0.976 12 D CA 0.070 54.015 54.000 -0.091 0.000 0.884 12 D CB -0.714 40.039 40.800 -0.078 0.000 0.915 12 D HN 0.357 nan 8.370 nan 0.000 0.526 13 D N 2.217 122.579 120.400 -0.063 0.000 2.338 13 D HA 0.021 4.654 4.640 -0.011 0.000 0.255 13 D C -1.160 175.113 176.300 -0.044 0.000 1.237 13 D CA -1.892 52.080 54.000 -0.046 0.000 0.883 13 D CB 1.699 42.475 40.800 -0.039 0.000 1.087 13 D HN -0.063 nan 8.370 nan 0.000 0.485 14 P HA -0.226 nan 4.420 nan 0.000 0.218 14 P C 0.936 178.222 177.300 -0.023 0.000 1.150 14 P CA 1.168 64.249 63.100 -0.032 0.000 0.841 14 P CB 0.178 31.862 31.700 -0.025 0.000 0.784 15 A N -0.779 122.030 122.820 -0.019 0.000 2.066 15 A HA 0.008 4.322 4.320 -0.011 0.000 0.218 15 A C 1.243 178.822 177.584 -0.008 0.000 1.157 15 A CA 0.778 52.809 52.037 -0.010 0.000 0.670 15 A CB -1.399 17.597 19.000 -0.008 0.000 0.804 15 A HN 0.189 nan 8.150 nan 0.000 0.453 16 T N 1.658 116.198 114.554 -0.022 0.000 2.928 16 T HA 0.121 4.464 4.350 -0.011 0.000 0.305 16 T C -0.149 174.541 174.700 -0.016 0.000 1.035 16 T CA 0.089 62.173 62.100 -0.025 0.000 1.145 16 T CB 0.544 69.380 68.868 -0.053 0.000 0.963 16 T HN 0.331 nan 8.240 nan 0.000 0.545 17 D N 4.320 124.725 120.400 0.009 0.000 2.365 17 D HA 0.125 4.759 4.640 -0.011 0.000 0.237 17 D C -1.100 175.200 176.300 -0.001 0.000 1.190 17 D CA -2.369 51.662 54.000 0.052 0.000 0.867 17 D CB 1.356 42.217 40.800 0.103 0.000 1.050 17 D HN 0.191 nan 8.370 nan 0.000 0.491 18 P HA -0.169 nan 4.420 nan 0.000 0.218 18 P C 1.286 178.423 177.300 -0.273 0.000 1.146 18 P CA 0.885 63.827 63.100 -0.264 0.000 0.813 18 P CB 0.005 31.446 31.700 -0.431 0.000 0.778 19 F N -0.262 119.711 119.950 0.039 0.000 2.325 19 F HA -0.038 4.480 4.527 -0.014 0.000 0.299 19 F C 2.517 178.341 175.800 0.040 0.000 1.090 19 F CA 0.562 58.588 58.000 0.044 0.000 1.392 19 F CB -1.038 37.988 39.000 0.042 0.000 1.053 19 F HN -0.144 nan 8.300 nan 0.000 0.521 20 L N 0.047 121.374 121.223 0.173 0.000 2.109 20 L HA -0.062 4.271 4.340 -0.011 0.000 0.207 20 L C 1.981 178.900 176.870 0.082 0.000 1.086 20 L CA 1.432 56.339 54.840 0.112 0.000 0.760 20 L CB -0.718 41.390 42.059 0.082 0.000 0.910 20 L HN 0.039 nan 8.230 nan 0.000 0.437 21 V N 0.746 120.692 119.914 0.053 0.000 2.548 21 V HA -0.138 3.976 4.120 -0.011 0.000 0.249 21 V C 3.023 179.211 176.094 0.157 0.000 1.055 21 V CA 1.199 63.533 62.300 0.057 0.000 1.065 21 V CB -1.059 30.738 31.823 -0.044 0.000 0.681 21 V HN 0.539 nan 8.190 nan 0.000 0.462 22 A N -0.008 122.894 122.820 0.136 0.000 1.858 22 A HA -0.190 4.123 4.320 -0.011 0.000 0.216 22 A C 2.422 180.064 177.584 0.097 0.000 1.190 22 A CA 1.466 53.562 52.037 0.100 0.000 0.617 22 A CB -0.508 18.535 19.000 0.071 0.000 0.827 22 A HN 0.348 nan 8.150 nan 0.000 0.443 23 R N -0.495 120.069 120.500 0.107 0.000 2.094 23 R HA -0.190 4.143 4.340 -0.011 0.000 0.239 23 R C 2.432 178.786 176.300 0.090 0.000 1.137 23 R CA 1.678 57.833 56.100 0.091 0.000 0.943 23 R CB -0.948 29.405 30.300 0.087 0.000 0.850 23 R HN 0.529 nan 8.270 nan 0.000 0.433 24 A N 0.514 123.393 122.820 0.097 0.000 1.972 24 A HA -0.061 4.252 4.320 -0.011 0.000 0.219 24 A C 2.321 179.987 177.584 0.138 0.000 1.169 24 A CA 1.691 53.789 52.037 0.103 0.000 0.635 24 A CB -0.410 18.642 19.000 0.086 0.000 0.810 24 A HN 0.420 nan 8.150 nan 0.000 0.446 25 A N -0.043 122.869 122.820 0.154 0.000 1.873 25 A HA 0.206 4.519 4.320 -0.011 0.000 0.215 25 A C 2.513 180.189 177.584 0.153 0.000 1.186 25 A CA 1.907 54.060 52.037 0.193 0.000 0.616 25 A CB -1.036 18.100 19.000 0.227 0.000 0.823 25 A HN 1.011 nan 8.150 nan 0.000 0.442 26 A N 0.121 123.000 122.820 0.099 0.000 1.902 26 A HA -0.207 4.106 4.320 -0.011 0.000 0.217 26 A C 1.781 179.408 177.584 0.072 0.000 1.181 26 A CA 1.963 54.040 52.037 0.067 0.000 0.623 26 A CB -0.649 18.383 19.000 0.053 0.000 0.818 26 A HN 0.460 nan 8.150 nan 0.000 0.443 27 D N -1.400 119.048 120.400 0.080 0.000 2.123 27 D HA -0.166 4.467 4.640 -0.011 0.000 0.196 27 D C 1.726 178.055 176.300 0.048 0.000 0.992 27 D CA 1.806 55.841 54.000 0.057 0.000 0.833 27 D CB -0.541 40.294 40.800 0.059 0.000 0.954 27 D HN 0.752 nan 8.370 nan 0.000 0.455 28 H N 0.324 119.408 119.070 0.022 0.000 2.353 28 H HA -0.012 4.537 4.556 -0.011 0.000 0.300 28 H C 2.156 177.482 175.328 -0.004 0.000 1.090 28 H CA 1.314 57.368 56.048 0.011 0.000 1.327 28 H CB -0.234 29.539 29.762 0.019 0.000 1.383 28 H HN 0.081 nan 8.280 nan 0.000 0.508 29 I N 0.064 120.674 120.570 0.066 0.000 2.252 29 I HA -0.229 3.934 4.170 -0.011 0.000 0.245 29 I C 2.709 178.812 176.117 -0.023 0.000 1.102 29 I CA 0.894 62.198 61.300 0.007 0.000 1.385 29 I CB -0.465 37.533 38.000 -0.003 0.000 1.064 29 I HN 0.435 nan 8.210 nan 0.000 0.414 30 A N 1.244 124.061 122.820 -0.004 0.000 1.908 30 A HA -0.281 4.032 4.320 -0.011 0.000 0.218 30 A C 2.189 179.738 177.584 -0.059 0.000 1.181 30 A CA 2.206 54.238 52.037 -0.008 0.000 0.627 30 A CB -0.662 18.335 19.000 -0.005 0.000 0.818 30 A HN 0.607 nan 8.150 nan 0.000 0.445 31 Q N -0.890 118.846 119.800 -0.106 0.000 2.389 31 Q HA 0.434 4.767 4.340 -0.011 0.000 0.204 31 Q C 1.527 177.432 176.000 -0.158 0.000 0.944 31 Q CA 1.388 57.116 55.803 -0.124 0.000 0.908 31 Q CB -0.486 28.182 28.738 -0.117 0.000 1.002 31 Q HN 0.420 nan 8.270 nan 0.000 0.493 32 A N 0.693 123.379 122.820 -0.222 0.000 2.072 32 A HA 0.003 4.316 4.320 -0.011 0.000 0.216 32 A C 2.125 179.657 177.584 -0.087 0.000 1.156 32 A CA 1.217 53.141 52.037 -0.188 0.000 0.701 32 A CB -0.488 18.359 19.000 -0.255 0.000 0.816 32 A HN 0.545 nan 8.150 nan 0.000 0.458 33 T N -5.303 109.216 114.554 -0.058 0.000 3.037 33 T HA 0.396 4.739 4.350 -0.011 0.000 0.252 33 T C 1.524 176.204 174.700 -0.033 0.000 1.073 33 T CA 1.176 63.266 62.100 -0.016 0.000 1.091 33 T CB 0.147 69.044 68.868 0.049 0.000 0.935 33 T HN 1.559 nan 8.240 nan 0.000 0.488 34 G N 0.907 109.674 108.800 -0.054 0.000 2.159 34 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.256 34 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.256 34 G C 0.035 174.869 174.900 -0.110 0.000 0.977 34 G CA 0.035 45.095 45.100 -0.068 0.000 0.652 34 G HN 0.743 nan 8.290 nan 0.000 0.531 35 V N 1.038 120.869 119.914 -0.138 0.000 2.350 35 V HA 0.313 4.426 4.120 -0.011 0.000 0.276 35 V C 1.371 177.334 176.094 -0.218 0.000 1.028 35 V CA 0.095 62.208 62.300 -0.312 0.000 0.860 35 V CB 1.415 32.908 31.823 -0.551 0.000 0.990 35 V HN 0.458 nan 8.190 nan 0.000 0.453 36 E N 3.446 123.521 120.200 -0.209 0.000 2.153 36 E HA 0.054 4.397 4.350 -0.011 0.000 0.194 36 E C 0.974 177.521 176.600 -0.088 0.000 0.988 36 E CA 1.017 57.347 56.400 -0.116 0.000 0.811 36 E CB 0.278 29.921 29.700 -0.096 0.000 0.746 36 E HN 0.825 nan 8.360 nan 0.000 0.466 37 G N -0.549 108.151 108.800 -0.167 0.000 2.720 37 G HA2 0.405 4.358 3.960 -0.011 0.000 0.295 37 G HA3 0.405 4.358 3.960 -0.011 0.000 0.295 37 G C -1.747 173.047 174.900 -0.176 0.000 1.437 37 G CA -0.772 44.286 45.100 -0.070 0.000 0.886 37 G HN -0.014 nan 8.290 nan 0.000 0.509 38 H N -0.269 118.796 119.070 -0.008 0.000 2.616 38 H HA 0.469 5.018 4.556 -0.011 0.000 0.353 38 H C 0.154 175.507 175.328 0.042 0.000 1.170 38 H CA -0.649 55.423 56.048 0.040 0.000 1.212 38 H CB 2.394 32.173 29.762 0.030 0.000 1.653 38 H HN 0.409 nan 8.280 nan 0.000 0.537 39 D N 0.732 121.223 120.400 0.152 0.000 2.431 39 D HA 0.045 4.678 4.640 -0.011 0.000 0.227 39 D C 0.531 176.873 176.300 0.069 0.000 1.030 39 D CA 0.660 54.711 54.000 0.085 0.000 0.897 39 D CB 0.922 41.755 40.800 0.056 0.000 1.058 39 D HN 0.490 nan 8.370 nan 0.000 0.500 40 M N -0.597 119.053 119.600 0.084 0.000 2.631 40 M HA 0.736 5.210 4.480 -0.011 0.000 0.288 40 M C -1.975 174.353 176.300 0.046 0.000 1.260 40 M CA -0.979 54.348 55.300 0.046 0.000 0.842 40 M CB 3.259 35.874 32.600 0.025 0.000 1.743 40 M HN -0.212 nan 8.290 nan 0.000 0.461 41 A N 1.865 124.689 122.820 0.007 0.000 2.475 41 A HA 0.887 5.200 4.320 -0.011 0.000 0.301 41 A C -1.867 175.696 177.584 -0.035 0.000 1.059 41 A CA -0.653 51.373 52.037 -0.018 0.000 0.710 41 A CB 1.902 20.882 19.000 -0.033 0.000 1.288 41 A HN 0.728 nan 8.150 nan 0.000 0.408 42 L N 0.925 122.121 121.223 -0.045 0.000 2.381 42 L HA 0.659 4.992 4.340 -0.011 0.000 0.268 42 L C -0.614 176.213 176.870 -0.071 0.000 0.997 42 L CA -0.521 54.280 54.840 -0.065 0.000 0.818 42 L CB 2.204 44.232 42.059 -0.052 0.000 1.310 42 L HN 0.426 nan 8.230 nan 0.000 0.416 43 V N 4.035 123.888 119.914 -0.102 0.000 2.378 43 V HA 0.420 4.533 4.120 -0.011 0.000 0.288 43 V C -0.227 175.791 176.094 -0.125 0.000 1.016 43 V CA -0.544 61.700 62.300 -0.094 0.000 0.840 43 V CB 1.583 33.348 31.823 -0.097 0.000 0.994 43 V HN 0.471 nan 8.190 nan 0.000 0.431 44 L N 5.297 126.489 121.223 -0.052 0.000 2.260 44 L HA 0.610 4.944 4.340 -0.011 0.000 0.289 44 L C 1.040 177.947 176.870 0.062 0.000 1.057 44 L CA 0.099 54.947 54.840 0.012 0.000 0.811 44 L CB 0.903 43.022 42.059 0.099 0.000 1.184 44 L HN 0.744 nan 8.230 nan 0.000 0.429 45 G N 1.787 110.628 108.800 0.069 0.000 2.583 45 G HA2 0.318 4.271 3.960 -0.011 0.000 0.280 45 G HA3 0.318 4.271 3.960 -0.011 0.000 0.280 45 G C -0.403 174.721 174.900 0.373 0.000 1.376 45 G CA -0.540 44.672 45.100 0.187 0.000 1.043 45 G HN 0.509 nan 8.290 nan 0.000 0.538 46 S N -0.621 115.291 115.700 0.354 0.000 2.525 46 S HA 0.394 4.858 4.470 -0.011 0.000 0.285 46 S C 1.322 176.093 174.600 0.285 0.000 1.283 46 S CA 0.915 59.292 58.200 0.295 0.000 1.072 46 S CB 0.637 63.989 63.200 0.255 0.000 0.867 46 S HN 1.948 nan 8.310 nan 0.000 0.492 47 G N 2.654 111.543 108.800 0.148 0.000 2.213 47 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.236 47 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.236 47 G C 0.292 175.086 174.900 -0.177 0.000 0.991 47 G CA -0.004 45.066 45.100 -0.049 0.000 0.629 47 G HN 0.723 nan 8.290 nan 0.000 0.517 48 W N 1.262 122.587 121.300 0.041 0.000 3.220 48 W HA 0.502 5.156 4.660 -0.010 0.000 0.328 48 W C 2.082 178.616 176.519 0.024 0.000 1.205 48 W CA 0.268 57.630 57.345 0.028 0.000 1.773 48 W CB 0.057 29.532 29.460 0.025 0.000 1.086 48 W HN 0.313 nan 8.180 nan 0.000 0.622 49 G N 0.705 109.625 108.800 0.200 0.000 2.475 49 G HA2 -0.197 3.757 3.960 -0.011 0.000 0.220 49 G HA3 -0.197 3.757 3.960 -0.011 0.000 0.220 49 G C 1.656 176.615 174.900 0.099 0.000 1.125 49 G CA 1.245 46.426 45.100 0.135 0.000 0.755 49 G HN 0.387 nan 8.290 nan 0.000 0.565 50 G N -0.206 108.640 108.800 0.076 0.000 3.088 50 G HA2 0.359 4.312 3.960 -0.011 0.000 0.217 50 G HA3 0.359 4.312 3.960 -0.011 0.000 0.217 50 G C 1.492 176.433 174.900 0.068 0.000 1.159 50 G CA 0.917 46.049 45.100 0.053 0.000 0.760 50 G HN 0.532 nan 8.290 nan 0.000 0.550 51 A N 0.420 123.312 122.820 0.120 0.000 2.239 51 A HA 0.500 4.813 4.320 -0.011 0.000 0.209 51 A C 2.153 179.823 177.584 0.144 0.000 1.171 51 A CA 1.387 53.520 52.037 0.160 0.000 0.768 51 A CB -0.085 19.128 19.000 0.355 0.000 0.790 51 A HN 0.575 nan 8.150 nan 0.000 0.478 52 A N -0.888 121.995 122.820 0.106 0.000 2.387 52 A HA 0.293 4.606 4.320 -0.011 0.000 0.234 52 A C 1.354 178.969 177.584 0.051 0.000 1.253 52 A CA 0.137 52.219 52.037 0.074 0.000 0.894 52 A CB -0.011 19.025 19.000 0.061 0.000 0.963 52 A HN 0.273 nan 8.150 nan 0.000 0.508 53 E N 0.312 120.540 120.200 0.047 0.000 2.204 53 E HA -0.046 4.297 4.350 -0.011 0.000 0.194 53 E C 1.129 177.745 176.600 0.026 0.000 0.989 53 E CA 0.827 57.246 56.400 0.033 0.000 0.824 53 E CB -0.134 29.582 29.700 0.027 0.000 0.756 53 E HN 0.680 nan 8.360 nan 0.000 0.477 54 L N 0.287 121.527 121.223 0.029 0.000 2.700 54 L HA 0.126 4.460 4.340 -0.011 0.000 0.234 54 L C 1.678 178.560 176.870 0.020 0.000 1.156 54 L CA -0.246 54.607 54.840 0.021 0.000 0.946 54 L CB 0.104 42.176 42.059 0.021 0.000 1.216 54 L HN 0.028 nan 8.230 nan 0.000 0.493 55 L N 0.088 121.325 121.223 0.024 0.000 2.156 55 L HA 0.148 4.482 4.340 -0.011 0.000 0.208 55 L C 1.138 178.011 176.870 0.006 0.000 1.095 55 L CA 1.517 56.368 54.840 0.019 0.000 0.770 55 L CB -0.108 41.966 42.059 0.024 0.000 0.914 55 L HN 0.324 nan 8.230 nan 0.000 0.439 56 G N -2.040 106.763 108.800 0.006 0.000 2.455 56 G HA2 0.052 4.005 3.960 -0.011 0.000 0.223 56 G HA3 0.052 4.005 3.960 -0.011 0.000 0.223 56 G C -1.338 173.563 174.900 0.001 0.000 1.226 56 G CA -0.440 44.658 45.100 -0.004 0.000 0.948 56 G HN -0.067 nan 8.290 nan 0.000 0.478 57 E N -0.023 120.175 120.200 -0.003 0.000 2.175 57 E HA 0.539 4.882 4.350 -0.011 0.000 0.278 57 E C -0.429 176.181 176.600 0.018 0.000 0.969 57 E CA -0.592 55.811 56.400 0.006 0.000 0.796 57 E CB 1.762 31.463 29.700 0.001 0.000 1.104 57 E HN 0.297 nan 8.360 nan 0.000 0.395 58 V N 5.446 125.374 119.914 0.022 0.000 2.470 58 V HA -0.013 4.100 4.120 -0.011 0.000 0.276 58 V C 1.049 177.164 176.094 0.034 0.000 1.040 58 V CA -0.007 62.312 62.300 0.031 0.000 1.008 58 V CB 1.129 32.968 31.823 0.026 0.000 0.990 58 V HN 0.692 nan 8.190 nan 0.000 0.477 59 V N 3.915 123.860 119.914 0.051 0.000 2.992 59 V HA 0.452 4.565 4.120 -0.011 0.000 0.250 59 V C 0.760 176.879 176.094 0.042 0.000 1.090 59 V CA 1.293 63.625 62.300 0.054 0.000 1.101 59 V CB 0.295 32.174 31.823 0.093 0.000 0.743 59 V HN 1.000 nan 8.190 nan 0.000 0.468 60 A N -0.268 122.578 122.820 0.043 0.000 2.590 60 A HA 0.659 4.973 4.320 -0.011 0.000 0.296 60 A C -1.295 176.301 177.584 0.019 0.000 1.050 60 A CA -0.645 51.408 52.037 0.027 0.000 0.697 60 A CB 1.114 20.129 19.000 0.025 0.000 1.277 60 A HN 0.211 nan 8.150 nan 0.000 0.411 61 E N 0.718 120.922 120.200 0.006 0.000 2.224 61 E HA 0.552 4.895 4.350 -0.011 0.000 0.265 61 E C -1.357 175.235 176.600 -0.013 0.000 0.878 61 E CA -0.875 55.523 56.400 -0.003 0.000 0.759 61 E CB 2.549 32.251 29.700 0.003 0.000 1.164 61 E HN 0.373 nan 8.360 nan 0.000 0.414 62 V N 4.035 123.930 119.914 -0.032 0.000 2.376 62 V HA 0.280 4.394 4.120 -0.011 0.000 0.287 62 V C -2.194 173.854 176.094 -0.076 0.000 1.015 62 V CA -2.193 60.082 62.300 -0.042 0.000 0.834 62 V CB 1.335 33.135 31.823 -0.038 0.000 1.001 62 V HN 0.578 nan 8.190 nan 0.000 0.428 63 P HA 0.019 nan 4.420 nan 0.000 0.260 63 P C 0.919 178.093 177.300 -0.211 0.000 1.185 63 P CA 0.385 63.424 63.100 -0.102 0.000 0.763 63 P CB 0.782 32.398 31.700 -0.141 0.000 0.776 64 T N 2.360 116.837 114.554 -0.127 0.000 2.759 64 T HA -0.185 4.158 4.350 -0.011 0.000 0.269 64 T C 1.635 176.244 174.700 -0.151 0.000 1.042 64 T CA 1.705 63.672 62.100 -0.221 0.000 1.140 64 T CB -0.895 67.857 68.868 -0.195 0.000 0.864 64 T HN 0.631 nan 8.240 nan 0.000 0.455 65 H N 1.222 120.268 119.070 -0.040 0.000 2.518 65 H HA 0.058 4.607 4.556 -0.012 0.000 0.292 65 H C 1.256 176.573 175.328 -0.018 0.000 1.068 65 H CA 1.069 57.121 56.048 0.007 0.000 1.275 65 H CB -0.315 29.453 29.762 0.011 0.000 1.375 65 H HN 0.451 nan 8.280 nan 0.000 0.563 66 E N 0.674 120.583 120.200 -0.486 0.000 2.479 66 E HA 0.245 4.588 4.350 -0.011 0.000 0.193 66 E C 0.074 176.400 176.600 -0.456 0.000 1.049 66 E CA -0.243 55.923 56.400 -0.390 0.000 0.870 66 E CB 0.488 29.960 29.700 -0.380 0.000 0.944 66 E HN 0.468 nan 8.360 nan 0.000 0.492 67 I N 1.980 122.363 120.570 -0.313 0.000 2.353 67 I HA 0.213 4.376 4.170 -0.011 0.000 0.293 67 I C -2.281 173.866 176.117 0.049 0.000 0.992 67 I CA -2.730 58.403 61.300 -0.278 0.000 1.268 67 I CB 1.008 38.908 38.000 -0.166 0.000 1.387 67 I HN -0.315 nan 8.210 nan 0.000 0.478 68 P HA -0.024 nan 4.420 nan 0.000 0.263 68 P C 0.854 178.283 177.300 0.215 0.000 1.175 68 P CA 0.955 64.108 63.100 0.088 0.000 0.761 68 P CB 0.489 32.238 31.700 0.080 0.000 0.794 69 G N 0.876 109.658 108.800 -0.030 0.000 2.234 69 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.260 69 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.260 69 G C 0.149 174.764 174.900 -0.474 0.000 0.987 69 G CA -0.220 44.619 45.100 -0.435 0.000 0.625 69 G HN 0.396 nan 8.290 nan 0.000 0.532 70 F N 1.185 121.127 119.950 -0.015 0.000 2.355 70 F HA 0.771 5.293 4.527 -0.008 0.000 0.340 70 F C 1.183 176.980 175.800 -0.005 0.000 1.067 70 F CA 0.329 58.345 58.000 0.027 0.000 1.116 70 F CB 1.322 40.363 39.000 0.069 0.000 1.582 70 F HN 0.969 nan 8.300 nan 0.000 0.512 81 V N 2.792 122.706 119.914 -0.001 0.000 2.588 81 V HA 0.699 4.812 4.120 -0.011 0.000 0.304 81 V C -0.944 175.114 176.094 -0.061 0.000 1.042 81 V CA 0.016 62.302 62.300 -0.024 0.000 0.877 81 V CB 1.773 33.595 31.823 -0.001 0.000 0.996 81 V HN 0.402 nan 8.190 nan 0.000 0.425 82 T N 7.361 121.854 114.554 -0.102 0.000 2.799 82 T HA 0.561 4.905 4.350 -0.011 0.000 0.286 82 T C -0.267 174.387 174.700 -0.078 0.000 0.973 82 T CA -0.358 61.665 62.100 -0.128 0.000 1.035 82 T CB 0.671 69.406 68.868 -0.222 0.000 0.932 82 T HN 0.642 nan 8.240 nan 0.000 0.469 83 R N 1.495 121.961 120.500 -0.057 0.000 2.589 83 R HA 0.593 4.926 4.340 -0.011 0.000 0.293 83 R C -0.450 175.855 176.300 0.009 0.000 0.963 83 R CA -0.639 55.452 56.100 -0.015 0.000 0.905 83 R CB 1.761 32.062 30.300 0.003 0.000 1.144 83 R HN 0.502 nan 8.270 nan 0.000 0.459 84 S N 3.486 119.226 115.700 0.067 0.000 2.438 84 S HA 0.507 4.970 4.470 -0.011 0.000 0.316 84 S C -0.424 174.267 174.600 0.151 0.000 1.084 84 S CA -0.609 57.703 58.200 0.187 0.000 1.107 84 S CB 0.313 63.674 63.200 0.268 0.000 0.981 84 S HN 0.411 nan 8.310 nan 0.000 0.466 85 I N 4.544 125.206 120.570 0.154 0.000 2.465 85 I HA 0.471 4.634 4.170 -0.011 0.000 0.291 85 I C 0.130 176.272 176.117 0.041 0.000 1.014 85 I CA -0.813 60.537 61.300 0.083 0.000 1.093 85 I CB 1.943 39.973 38.000 0.051 0.000 1.267 85 I HN 0.480 nan 8.210 nan 0.000 0.431 86 R N 5.712 126.201 120.500 -0.018 0.000 2.221 86 R HA 0.586 4.920 4.340 -0.011 0.000 0.327 86 R C -1.552 174.680 176.300 -0.115 0.000 1.033 86 R CA -0.371 55.637 56.100 -0.153 0.000 0.887 86 R CB 1.190 31.408 30.300 -0.136 0.000 1.057 86 R HN 0.458 nan 8.270 nan 0.000 0.455 87 V N 4.614 124.441 119.914 -0.145 0.000 2.398 87 V HA 0.190 4.304 4.120 -0.011 0.000 0.286 87 V C -0.058 175.981 176.094 -0.092 0.000 1.026 87 V CA -0.648 61.600 62.300 -0.086 0.000 0.868 87 V CB 1.461 33.250 31.823 -0.058 0.000 0.982 87 V HN 0.785 nan 8.190 nan 0.000 0.443 88 E N 5.401 125.564 120.200 -0.061 0.000 2.194 88 E HA 0.383 4.727 4.350 -0.011 0.000 0.284 88 E C -0.219 176.359 176.600 -0.037 0.000 1.035 88 E CA -0.582 55.787 56.400 -0.052 0.000 0.836 88 E CB 0.749 30.426 29.700 -0.038 0.000 1.070 88 E HN 0.561 nan 8.360 nan 0.000 0.401 89 R N 2.429 122.907 120.500 -0.037 0.000 2.549 89 R HA 0.354 4.687 4.340 -0.011 0.000 0.267 89 R C 1.085 177.374 176.300 -0.019 0.000 1.045 89 R CA 0.103 56.188 56.100 -0.025 0.000 1.115 89 R CB 0.872 31.157 30.300 -0.026 0.000 1.121 89 R HN 0.683 nan 8.270 nan 0.000 0.543 90 A N 1.388 124.200 122.820 -0.013 0.000 1.958 90 A HA -0.239 4.074 4.320 -0.011 0.000 0.221 90 A C 1.186 178.764 177.584 -0.010 0.000 1.178 90 A CA 2.237 54.269 52.037 -0.009 0.000 0.642 90 A CB -0.624 18.372 19.000 -0.006 0.000 0.816 90 A HN 0.876 nan 8.150 nan 0.000 0.453 91 D N -2.801 117.592 120.400 -0.011 0.000 2.325 91 D HA 0.334 4.968 4.640 -0.011 0.000 0.225 91 D C 1.122 177.415 176.300 -0.012 0.000 1.096 91 D CA 0.883 54.877 54.000 -0.010 0.000 0.844 91 D CB -0.468 40.326 40.800 -0.009 0.000 0.925 91 D HN 0.789 nan 8.370 nan 0.000 0.513 92 G N 0.076 108.867 108.800 -0.016 0.000 2.225 92 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.254 92 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.254 92 G C 0.530 175.416 174.900 -0.023 0.000 0.988 92 G CA 0.427 45.517 45.100 -0.018 0.000 0.625 92 G HN 0.825 nan 8.290 nan 0.000 0.527 93 S N -0.382 115.304 115.700 -0.023 0.000 2.624 93 S HA 0.774 5.237 4.470 -0.011 0.000 0.263 93 S C 0.440 175.013 174.600 -0.046 0.000 1.287 93 S CA 0.117 58.300 58.200 -0.028 0.000 0.990 93 S CB 2.139 65.327 63.200 -0.021 0.000 0.950 93 S HN 1.893 nan 8.310 nan 0.000 0.561 94 V N -1.524 118.352 119.914 -0.064 0.000 3.046 94 V HA 0.852 4.965 4.120 -0.011 0.000 0.316 94 V C -0.882 175.125 176.094 -0.146 0.000 1.104 94 V CA -1.188 61.040 62.300 -0.119 0.000 1.006 94 V CB 1.777 33.496 31.823 -0.172 0.000 1.058 94 V HN 0.915 nan 8.190 nan 0.000 0.440 95 R N 0.329 120.704 120.500 -0.208 0.000 2.744 95 R HA 0.543 4.876 4.340 -0.011 0.000 0.279 95 R C -1.455 174.647 176.300 -0.329 0.000 0.977 95 R CA -0.588 55.407 56.100 -0.175 0.000 0.906 95 R CB 1.692 31.950 30.300 -0.071 0.000 1.197 95 R HN 1.020 nan 8.270 nan 0.000 0.463 96 H N 0.055 119.095 119.070 -0.051 0.000 2.519 96 H HA 0.544 5.093 4.556 -0.011 0.000 0.316 96 H C -0.331 175.042 175.328 0.075 0.000 1.065 96 H CA -0.267 55.744 56.048 -0.062 0.000 1.264 96 H CB 1.706 31.296 29.762 -0.287 0.000 1.413 96 H HN 0.659 nan 8.280 nan 0.000 0.465 97 A N 4.455 127.399 122.820 0.207 0.000 2.288 97 A HA 0.347 4.661 4.320 -0.011 0.000 0.320 97 A C -0.485 177.232 177.584 0.222 0.000 1.217 97 A CA -0.723 51.422 52.037 0.181 0.000 0.840 97 A CB 0.486 19.531 19.000 0.075 0.000 1.179 97 A HN 0.748 nan 8.150 nan 0.000 0.504 98 L N 4.336 125.627 121.223 0.113 0.000 2.283 98 L HA 0.393 4.727 4.340 -0.011 0.000 0.287 98 L C -0.957 175.874 176.870 -0.066 0.000 1.073 98 L CA -0.428 54.344 54.840 -0.114 0.000 0.822 98 L CB 0.918 42.783 42.059 -0.322 0.000 1.186 98 L HN 0.462 nan 8.230 nan 0.000 0.436 99 V N 6.160 126.044 119.914 -0.051 0.000 2.350 99 V HA 0.201 4.314 4.120 -0.011 0.000 0.276 99 V C 0.226 176.278 176.094 -0.070 0.000 1.028 99 V CA -0.735 61.541 62.300 -0.040 0.000 0.860 99 V CB 1.403 33.221 31.823 -0.009 0.000 0.990 99 V HN 0.491 nan 8.190 nan 0.000 0.453 100 L N 4.501 125.681 121.223 -0.072 0.000 2.416 100 L HA 0.445 4.778 4.340 -0.011 0.000 0.272 100 L C 1.100 177.928 176.870 -0.071 0.000 1.161 100 L CA 0.801 55.587 54.840 -0.090 0.000 0.845 100 L CB 0.550 42.577 42.059 -0.054 0.000 1.119 100 L HN 0.732 nan 8.230 nan 0.000 0.464 101 G N 2.217 110.952 108.800 -0.109 0.000 2.370 101 G HA2 0.490 4.444 3.960 -0.011 0.000 0.272 101 G HA3 0.490 4.444 3.960 -0.011 0.000 0.272 101 G C 0.015 174.900 174.900 -0.025 0.000 1.208 101 G CA 0.445 45.507 45.100 -0.064 0.000 0.856 101 G HN 1.008 nan 8.290 nan 0.000 0.500 102 S N 0.783 116.489 115.700 0.010 0.000 3.269 102 S HA -0.258 4.205 4.470 -0.011 0.000 0.639 102 S C 0.009 174.616 174.600 0.012 0.000 2.714 102 S CA 0.867 59.084 58.200 0.028 0.000 2.894 102 S CB -0.309 62.919 63.200 0.046 0.000 0.329 102 S HN 1.472 nan 8.310 nan 0.000 1.793 103 R N -0.300 120.184 120.500 -0.026 0.000 2.604 103 R HA 0.501 4.834 4.340 -0.011 0.000 0.270 103 R C -1.651 174.509 176.300 -0.232 0.000 1.052 103 R CA -0.431 55.599 56.100 -0.117 0.000 0.902 103 R CB 1.976 32.165 30.300 -0.184 0.000 1.233 103 R HN 0.835 nan 8.270 nan 0.000 0.455 104 T N 3.436 117.860 114.554 -0.217 0.000 2.744 104 T HA 0.326 4.669 4.350 -0.011 0.000 0.291 104 T C -0.722 173.757 174.700 -0.367 0.000 0.957 104 T CA -0.268 61.694 62.100 -0.229 0.000 1.002 104 T CB 0.431 69.231 68.868 -0.115 0.000 0.919 104 T HN 0.457 nan 8.240 nan 0.000 0.468 105 H N 1.483 120.372 119.070 -0.302 0.000 2.482 105 H HA 0.347 4.896 4.556 -0.013 0.000 0.344 105 H C 1.258 176.335 175.328 -0.418 0.000 1.151 105 H CA -0.810 54.946 56.048 -0.488 0.000 1.300 105 H CB 1.025 30.085 29.762 -1.170 0.000 1.494 105 H HN 0.434 nan 8.280 nan 0.000 0.542 106 L N 1.246 122.380 121.223 -0.149 0.000 2.079 106 L HA -0.243 4.090 4.340 -0.011 0.000 0.210 106 L C 1.600 178.452 176.870 -0.029 0.000 1.081 106 L CA 1.318 56.116 54.840 -0.070 0.000 0.752 106 L CB -0.304 41.751 42.059 -0.006 0.000 0.896 106 L HN 0.818 nan 8.230 nan 0.000 0.433 107 Y N -0.994 119.342 120.300 0.060 0.000 2.619 107 Y HA -0.027 4.515 4.550 -0.013 0.000 0.308 107 Y C 1.668 177.585 175.900 0.028 0.000 1.192 107 Y CA -0.093 58.019 58.100 0.019 0.000 1.319 107 Y CB -1.268 37.171 38.460 -0.035 0.000 1.030 107 Y HN 0.241 nan 8.280 nan 0.000 0.517 108 E N 0.478 120.734 120.200 0.092 0.000 2.474 108 E HA 0.187 4.530 4.350 -0.011 0.000 0.194 108 E C 1.429 178.072 176.600 0.072 0.000 1.041 108 E CA 0.292 56.767 56.400 0.126 0.000 0.874 108 E CB 0.002 29.719 29.700 0.028 0.000 0.914 108 E HN 0.664 nan 8.360 nan 0.000 0.498 109 G N 2.398 111.229 108.800 0.052 0.000 2.198 109 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.257 109 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.257 109 G C 0.591 175.491 174.900 -0.000 0.000 1.042 109 G CA 0.596 45.713 45.100 0.029 0.000 0.791 109 G HN 0.236 nan 8.290 nan 0.000 0.502 110 K N -0.137 120.250 120.400 -0.021 0.000 2.358 110 K HA 0.470 4.784 4.320 -0.011 0.000 0.197 110 K C 1.269 177.835 176.600 -0.057 0.000 1.025 110 K CA 0.363 56.625 56.287 -0.041 0.000 1.104 110 K CB 0.677 33.145 32.500 -0.052 0.000 0.855 110 K HN 1.526 nan 8.250 nan 0.000 0.531 111 G N 0.220 108.991 108.800 -0.049 0.000 2.662 111 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.686 111 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.686 111 G C 0.144 175.001 174.900 -0.071 0.000 1.271 111 G CA -0.425 44.641 45.100 -0.058 0.000 0.816 111 G HN -0.054 nan 8.290 nan 0.000 0.608 112 V N 1.156 121.028 119.914 -0.069 0.000 2.809 112 V HA -0.014 4.099 4.120 -0.011 0.000 0.256 112 V C 2.750 178.786 176.094 -0.098 0.000 1.080 112 V CA 2.800 65.055 62.300 -0.075 0.000 1.102 112 V CB -0.472 31.312 31.823 -0.065 0.000 0.705 112 V HN 0.733 nan 8.190 nan 0.000 0.475 113 R N 0.232 120.662 120.500 -0.116 0.000 2.081 113 R HA -0.067 4.267 4.340 -0.011 0.000 0.235 113 R C 2.380 178.583 176.300 -0.161 0.000 1.131 113 R CA 1.701 57.711 56.100 -0.151 0.000 0.960 113 R CB -0.606 29.592 30.300 -0.171 0.000 0.856 113 R HN 0.588 nan 8.270 nan 0.000 0.436 114 A N 0.078 122.801 122.820 -0.162 0.000 1.969 114 A HA -0.074 4.239 4.320 -0.011 0.000 0.218 114 A C 2.224 179.731 177.584 -0.128 0.000 1.169 114 A CA 1.083 53.015 52.037 -0.176 0.000 0.635 114 A CB -0.298 18.609 19.000 -0.154 0.000 0.810 114 A HN 0.142 nan 8.150 nan 0.000 0.445 115 V N 0.020 119.867 119.914 -0.111 0.000 2.427 115 V HA -0.180 3.933 4.120 -0.011 0.000 0.248 115 V C 2.207 178.249 176.094 -0.088 0.000 1.051 115 V CA 2.024 64.261 62.300 -0.105 0.000 1.048 115 V CB -0.187 31.579 31.823 -0.095 0.000 0.666 115 V HN 0.653 nan 8.190 nan 0.000 0.456 116 V N -3.011 116.854 119.914 -0.081 0.000 3.376 116 V HA 0.250 4.363 4.120 -0.011 0.000 0.313 116 V C 1.864 177.917 176.094 -0.069 0.000 1.393 116 V CA 0.500 62.760 62.300 -0.067 0.000 1.125 116 V CB -0.627 31.160 31.823 -0.060 0.000 1.037 116 V HN 0.552 nan 8.190 nan 0.000 0.440 117 H N 2.336 121.276 119.070 -0.217 0.000 2.389 117 H HA 0.085 4.634 4.556 -0.012 0.000 0.299 117 H C 2.109 177.323 175.328 -0.189 0.000 1.081 117 H CA 2.143 58.011 56.048 -0.300 0.000 1.345 117 H CB -0.348 29.099 29.762 -0.524 0.000 1.393 117 H HN 0.441 nan 8.280 nan 0.000 0.520 118 G N -0.177 108.527 108.800 -0.160 0.000 2.418 118 G HA2 -0.217 3.737 3.960 -0.011 0.000 0.217 118 G HA3 -0.217 3.737 3.960 -0.011 0.000 0.217 118 G C 1.881 176.757 174.900 -0.040 0.000 1.158 118 G CA 1.086 46.203 45.100 0.029 0.000 0.771 118 G HN 0.384 nan 8.290 nan 0.000 0.545 119 V N 0.673 120.557 119.914 -0.050 0.000 2.295 119 V HA -0.158 3.955 4.120 -0.011 0.000 0.246 119 V C 2.966 179.044 176.094 -0.028 0.000 1.049 119 V CA 2.071 64.351 62.300 -0.033 0.000 1.024 119 V CB -0.430 31.381 31.823 -0.020 0.000 0.648 119 V HN 0.324 nan 8.190 nan 0.000 0.447 120 R N -0.622 119.849 120.500 -0.049 0.000 2.115 120 R HA -0.114 4.219 4.340 -0.011 0.000 0.230 120 R C 2.356 178.639 176.300 -0.029 0.000 1.111 120 R CA 1.741 57.839 56.100 -0.004 0.000 0.976 120 R CB -0.624 29.655 30.300 -0.034 0.000 0.870 120 R HN 0.462 nan 8.270 nan 0.000 0.445 121 T N 0.857 115.330 114.554 -0.136 0.000 2.777 121 T HA -0.111 4.232 4.350 -0.011 0.000 0.266 121 T C 1.941 176.617 174.700 -0.040 0.000 1.040 121 T CA 1.410 63.445 62.100 -0.109 0.000 1.141 121 T CB -0.170 68.603 68.868 -0.157 0.000 0.868 121 T HN 0.377 nan 8.240 nan 0.000 0.444 122 A N 1.370 124.166 122.820 -0.040 0.000 1.902 122 A HA 0.171 4.484 4.320 -0.011 0.000 0.217 122 A C 2.604 180.186 177.584 -0.002 0.000 1.181 122 A CA 1.781 53.798 52.037 -0.033 0.000 0.623 122 A CB -1.028 17.952 19.000 -0.034 0.000 0.818 122 A HN 0.499 nan 8.150 nan 0.000 0.443 123 A N -0.348 122.477 122.820 0.009 0.000 1.969 123 A HA 0.231 4.545 4.320 -0.011 0.000 0.218 123 A C 2.355 179.958 177.584 0.031 0.000 1.169 123 A CA 1.760 53.810 52.037 0.023 0.000 0.635 123 A CB -0.742 18.279 19.000 0.035 0.000 0.810 123 A HN 1.024 nan 8.150 nan 0.000 0.445 124 A N -0.282 122.560 122.820 0.038 0.000 2.066 124 A HA 0.021 4.334 4.320 -0.011 0.000 0.218 124 A C 2.164 179.773 177.584 0.041 0.000 1.157 124 A CA 1.875 53.940 52.037 0.046 0.000 0.670 124 A CB -1.022 18.013 19.000 0.059 0.000 0.804 124 A HN 0.720 nan 8.150 nan 0.000 0.453 125 T N -4.420 110.157 114.554 0.038 0.000 3.148 125 T HA 0.376 4.719 4.350 -0.011 0.000 0.253 125 T C 1.357 176.103 174.700 0.076 0.000 1.134 125 T CA 1.100 63.240 62.100 0.065 0.000 1.051 125 T CB -0.050 68.860 68.868 0.069 0.000 0.959 125 T HN 1.583 nan 8.240 nan 0.000 0.525 126 G N 0.911 109.741 108.800 0.050 0.000 2.175 126 G HA2 -0.026 3.927 3.960 -0.011 0.000 0.244 126 G HA3 -0.026 3.927 3.960 -0.011 0.000 0.244 126 G C 0.327 175.254 174.900 0.045 0.000 0.982 126 G CA -0.163 44.961 45.100 0.040 0.000 0.641 126 G HN 1.170 nan 8.290 nan 0.000 0.527 127 A N -0.056 122.797 122.820 0.055 0.000 2.483 127 A HA 0.594 4.907 4.320 -0.011 0.000 0.238 127 A C 1.038 178.637 177.584 0.024 0.000 1.070 127 A CA 1.260 53.327 52.037 0.051 0.000 0.770 127 A CB 0.232 19.261 19.000 0.048 0.000 1.008 127 A HN 0.508 nan 8.150 nan 0.000 0.497 128 E N 0.050 120.261 120.200 0.018 0.000 2.413 128 E HA 0.074 4.418 4.350 -0.011 0.000 0.203 128 E C -0.320 176.278 176.600 -0.003 0.000 0.957 128 E CA 0.444 56.846 56.400 0.004 0.000 0.950 128 E CB 0.622 30.323 29.700 0.003 0.000 0.957 128 E HN 0.634 nan 8.360 nan 0.000 0.497 129 T N 1.304 115.858 114.554 -0.000 0.000 2.861 129 T HA 0.451 4.794 4.350 -0.011 0.000 0.287 129 T C -1.158 173.534 174.700 -0.014 0.000 1.003 129 T CA -0.481 61.614 62.100 -0.010 0.000 0.977 129 T CB 1.755 70.618 68.868 -0.008 0.000 0.996 129 T HN -0.037 nan 8.240 nan 0.000 0.448 130 L N 4.422 125.630 121.223 -0.025 0.000 2.381 130 L HA 0.636 4.969 4.340 -0.011 0.000 0.274 130 L C -1.318 175.524 176.870 -0.047 0.000 0.988 130 L CA -0.931 53.889 54.840 -0.034 0.000 0.824 130 L CB 1.143 43.181 42.059 -0.034 0.000 1.263 130 L HN 0.675 nan 8.230 nan 0.000 0.410 131 I N 6.157 126.687 120.570 -0.065 0.000 2.330 131 I HA 0.288 4.452 4.170 -0.011 0.000 0.286 131 I C -0.443 175.587 176.117 -0.145 0.000 1.025 131 I CA -0.421 60.819 61.300 -0.100 0.000 1.197 131 I CB 1.434 39.367 38.000 -0.112 0.000 1.358 131 I HN 0.432 nan 8.210 nan 0.000 0.467 132 L N 6.762 127.900 121.223 -0.142 0.000 2.275 132 L HA 0.448 4.781 4.340 -0.011 0.000 0.288 132 L C 0.470 177.150 176.870 -0.316 0.000 1.046 132 L CA -0.307 54.425 54.840 -0.180 0.000 0.805 132 L CB 1.417 43.416 42.059 -0.099 0.000 1.193 132 L HN 0.593 nan 8.230 nan 0.000 0.426 133 T N 0.297 114.583 114.554 -0.447 0.000 2.932 133 T HA 0.633 4.976 4.350 -0.011 0.000 0.289 133 T C -0.635 173.797 174.700 -0.447 0.000 1.039 133 T CA -0.885 60.756 62.100 -0.765 0.000 1.024 133 T CB 2.274 70.124 68.868 -1.696 0.000 1.090 133 T HN 0.768 nan 8.240 nan 0.000 0.496 134 N N -0.426 118.132 118.700 -0.236 0.000 2.927 134 N HA 0.481 5.214 4.740 -0.011 0.000 0.248 134 N C -0.916 174.858 175.510 0.440 0.000 1.443 134 N CA -1.241 51.889 53.050 0.133 0.000 0.870 134 N CB 1.494 40.046 38.487 0.109 0.000 1.444 134 N HN 0.933 nan 8.380 nan 0.000 0.519 135 G N -0.571 108.473 108.800 0.407 0.000 2.400 135 G HA2 0.679 4.633 3.960 -0.011 0.000 0.333 135 G HA3 0.679 4.633 3.960 -0.011 0.000 0.333 135 G C -0.160 174.938 174.900 0.330 0.000 1.143 135 G CA -0.479 44.833 45.100 0.353 0.000 0.914 135 G HN 1.066 nan 8.290 nan 0.000 0.480 136 C N -0.321 119.153 119.300 0.290 0.000 3.295 136 C HA 0.935 5.389 4.460 -0.011 0.000 0.341 136 C C 0.452 175.563 174.990 0.202 0.000 1.418 136 C CA -0.377 58.812 59.018 0.284 0.000 1.240 136 C CB 1.327 29.303 27.740 0.394 0.000 1.562 136 C HN 1.166 nan 8.230 nan 0.000 0.457 137 G N -0.044 108.849 108.800 0.156 0.000 2.377 137 G HA2 0.647 4.601 3.960 -0.011 0.000 0.299 137 G HA3 0.647 4.601 3.960 -0.011 0.000 0.299 137 G C 0.020 174.993 174.900 0.122 0.000 1.150 137 G CA 0.142 45.305 45.100 0.105 0.000 0.847 137 G HN 1.587 nan 8.290 nan 0.000 0.501 138 G N -0.352 108.522 108.800 0.123 0.000 2.417 138 G HA2 0.483 4.437 3.960 -0.011 0.000 0.334 138 G HA3 0.483 4.437 3.960 -0.011 0.000 0.334 138 G C 0.011 174.943 174.900 0.054 0.000 1.150 138 G CA -0.591 44.601 45.100 0.155 0.000 0.923 138 G HN 0.429 nan 8.290 nan 0.000 0.485 139 L N 0.689 121.920 121.223 0.013 0.000 2.766 139 L HA 0.292 4.626 4.340 -0.011 0.000 0.242 139 L C 0.751 177.536 176.870 -0.143 0.000 1.136 139 L CA -0.166 54.646 54.840 -0.047 0.000 0.933 139 L CB 0.019 42.063 42.059 -0.024 0.000 1.241 139 L HN 0.459 nan 8.230 nan 0.000 0.522 140 N N 0.366 118.905 118.700 -0.270 0.000 2.425 140 N HA 0.110 4.844 4.740 -0.011 0.000 0.268 140 N C 0.662 175.946 175.510 -0.376 0.000 0.991 140 N CA 0.105 52.848 53.050 -0.511 0.000 0.931 140 N CB 1.376 39.109 38.487 -1.257 0.000 1.130 140 N HN 0.156 nan 8.380 nan 0.000 0.493 141 Q N 1.816 121.462 119.800 -0.257 0.000 2.291 141 Q HA -0.072 4.262 4.340 -0.011 0.000 0.205 141 Q C 0.544 176.471 176.000 -0.122 0.000 0.970 141 Q CA 1.132 56.847 55.803 -0.146 0.000 0.876 141 Q CB 0.314 28.992 28.738 -0.099 0.000 0.935 141 Q HN 0.708 nan 8.270 nan 0.000 0.455 142 E N -0.543 119.527 120.200 -0.217 0.000 2.274 142 E HA -0.125 4.218 4.350 -0.011 0.000 0.194 142 E C -0.319 176.370 176.600 0.148 0.000 0.996 142 E CA 0.281 56.639 56.400 -0.070 0.000 0.840 142 E CB 0.188 29.839 29.700 -0.081 0.000 0.772 142 E HN 0.328 nan 8.360 nan 0.000 0.491 143 W N 2.153 123.466 121.300 0.023 0.000 2.253 143 W HA 0.413 5.066 4.660 -0.012 0.000 0.348 143 W C 0.610 177.141 176.519 0.020 0.000 0.920 143 W CA -1.520 55.841 57.345 0.027 0.000 1.518 143 W CB -0.458 29.026 29.460 0.040 0.000 1.446 143 W HN -0.137 nan 8.180 nan 0.000 0.361 144 G N 1.533 110.456 108.800 0.205 0.000 2.653 144 G HA2 0.450 4.403 3.960 -0.011 0.000 0.265 144 G HA3 0.450 4.403 3.960 -0.011 0.000 0.265 144 G C -0.026 174.935 174.900 0.102 0.000 1.237 144 G CA -0.666 44.504 45.100 0.117 0.000 0.946 144 G HN 0.513 nan 8.290 nan 0.000 0.522 145 A N -1.365 121.490 122.820 0.058 0.000 2.565 145 A HA 0.493 4.807 4.320 -0.011 0.000 0.237 145 A C 1.623 179.216 177.584 0.016 0.000 1.053 145 A CA 1.411 53.469 52.037 0.035 0.000 0.755 145 A CB -0.459 18.546 19.000 0.008 0.000 0.980 145 A HN 2.595 nan 8.150 nan 0.000 0.506 146 G N 1.732 110.530 108.800 -0.003 0.000 2.194 146 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.236 146 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.236 146 G C 0.362 175.241 174.900 -0.036 0.000 0.987 146 G CA 0.382 45.457 45.100 -0.042 0.000 0.635 146 G HN 1.275 nan 8.290 nan 0.000 0.520 147 T N 4.311 118.872 114.554 0.011 0.000 2.749 147 T HA 0.538 4.881 4.350 -0.011 0.000 0.295 147 T C -2.100 172.585 174.700 -0.026 0.000 0.936 147 T CA -0.629 61.470 62.100 -0.001 0.000 1.060 147 T CB 2.285 71.183 68.868 0.051 0.000 0.904 147 T HN 0.255 nan 8.240 nan 0.000 0.500 148 P HA 0.446 nan 4.420 nan 0.000 0.279 148 P C -1.105 176.138 177.300 -0.095 0.000 1.239 148 P CA -0.450 62.659 63.100 0.015 0.000 0.789 148 P CB 1.080 32.814 31.700 0.056 0.000 0.933 149 V N 3.807 123.670 119.914 -0.084 0.000 2.808 149 V HA 0.291 4.404 4.120 -0.011 0.000 0.308 149 V C 0.268 176.269 176.094 -0.154 0.000 1.099 149 V CA -0.800 61.347 62.300 -0.256 0.000 0.920 149 V CB 2.157 33.741 31.823 -0.398 0.000 1.014 149 V HN 0.391 nan 8.190 nan 0.000 0.425 150 L N 4.290 125.406 121.223 -0.178 0.000 2.326 150 L HA 0.431 4.765 4.340 -0.011 0.000 0.278 150 L C -0.644 176.125 176.870 -0.169 0.000 1.092 150 L CA -0.648 54.096 54.840 -0.160 0.000 0.810 150 L CB 1.015 42.966 42.059 -0.180 0.000 1.153 150 L HN 0.377 nan 8.230 nan 0.000 0.439 151 L N 2.330 123.403 121.223 -0.250 0.000 2.319 151 L HA 0.111 4.444 4.340 -0.011 0.000 0.280 151 L C 1.177 177.830 176.870 -0.362 0.000 1.099 151 L CA 0.601 55.202 54.840 -0.398 0.000 0.828 151 L CB 1.385 42.931 42.059 -0.855 0.000 1.150 151 L HN 0.763 nan 8.230 nan 0.000 0.442 152 S N 0.507 116.099 115.700 -0.180 0.000 2.486 152 S HA 0.227 4.690 4.470 -0.011 0.000 0.220 152 S C 0.391 175.022 174.600 0.051 0.000 1.011 152 S CA -0.020 58.161 58.200 -0.031 0.000 0.921 152 S CB 0.331 63.551 63.200 0.034 0.000 0.785 152 S HN 0.681 nan 8.310 nan 0.000 0.517 153 D N -0.321 120.066 120.400 -0.021 0.000 2.764 153 D HA 0.273 4.906 4.640 -0.011 0.000 0.293 153 D C -1.513 174.871 176.300 0.140 0.000 1.287 153 D CA -0.506 53.574 54.000 0.132 0.000 0.768 153 D CB 0.942 41.798 40.800 0.094 0.000 1.288 153 D HN 0.467 nan 8.370 nan 0.000 0.426 154 H N -1.016 118.218 119.070 0.273 0.000 2.977 154 H HA 0.757 5.307 4.556 -0.011 0.000 0.350 154 H C -0.934 174.490 175.328 0.159 0.000 1.238 154 H CA -1.059 55.130 56.048 0.235 0.000 1.124 154 H CB 1.568 31.528 29.762 0.330 0.000 1.866 154 H HN 0.254 nan 8.280 nan 0.000 0.550 155 I N 2.222 123.019 120.570 0.378 0.000 2.439 155 I HA 0.089 4.252 4.170 -0.011 0.000 0.285 155 I C -0.672 175.474 176.117 0.049 0.000 1.021 155 I CA -0.623 60.793 61.300 0.193 0.000 1.091 155 I CB 1.677 39.722 38.000 0.075 0.000 1.242 155 I HN 0.530 nan 8.210 nan 0.000 0.439 156 N N 7.683 126.383 118.700 -0.000 0.000 2.420 156 N HA 0.329 5.063 4.740 -0.011 0.000 0.249 156 N C -0.457 174.979 175.510 -0.123 0.000 1.033 156 N CA -0.148 52.829 53.050 -0.122 0.000 0.944 156 N CB 0.856 39.256 38.487 -0.145 0.000 1.113 156 N HN 0.597 nan 8.380 nan 0.000 0.502 157 L N 2.700 123.798 121.223 -0.209 0.000 2.928 157 L HA 0.188 4.521 4.340 -0.011 0.000 0.246 157 L C 1.375 178.136 176.870 -0.182 0.000 1.239 157 L CA -0.035 54.650 54.840 -0.258 0.000 1.035 157 L CB -0.069 41.662 42.059 -0.546 0.000 1.360 157 L HN 0.669 nan 8.230 nan 0.000 0.529 158 T N -3.906 110.583 114.554 -0.108 0.000 3.060 158 T HA 0.236 4.580 4.350 -0.011 0.000 0.249 158 T C 1.351 176.031 174.700 -0.032 0.000 1.079 158 T CA 0.448 62.517 62.100 -0.051 0.000 1.013 158 T CB 0.402 69.253 68.868 -0.030 0.000 0.975 158 T HN 0.275 nan 8.240 nan 0.000 0.518 159 A N 0.883 123.678 122.820 -0.041 0.000 2.861 159 A HA -0.162 4.152 4.320 -0.011 0.000 0.261 159 A C 0.458 178.028 177.584 -0.023 0.000 1.351 159 A CA 0.920 52.941 52.037 -0.027 0.000 0.904 159 A CB -1.720 17.271 19.000 -0.014 0.000 1.076 159 A HN 0.535 nan 8.150 nan 0.000 0.729 160 R N -0.544 119.939 120.500 -0.029 0.000 2.854 160 R HA 0.812 5.146 4.340 -0.011 0.000 0.271 160 R C -0.339 175.939 176.300 -0.036 0.000 0.996 160 R CA 0.060 56.142 56.100 -0.029 0.000 0.961 160 R CB 1.653 31.937 30.300 -0.026 0.000 1.182 160 R HN 0.634 nan 8.270 nan 0.000 0.479 161 S N 1.017 116.693 115.700 -0.040 0.000 2.536 161 S HA 0.493 4.957 4.470 -0.011 0.000 0.287 161 S C -1.937 172.630 174.600 -0.055 0.000 1.101 161 S CA -1.435 56.737 58.200 -0.045 0.000 0.950 161 S CB 1.590 64.761 63.200 -0.048 0.000 1.056 161 S HN 0.421 nan 8.310 nan 0.000 0.481 162 P HA 0.167 nan 4.420 nan 0.000 0.240 162 P C -0.089 177.159 177.300 -0.087 0.000 1.190 162 P CA 0.200 63.258 63.100 -0.068 0.000 0.781 162 P CB 0.117 31.784 31.700 -0.055 0.000 0.931 163 L N 0.587 121.745 121.223 -0.109 0.000 2.326 163 L HA 0.236 4.570 4.340 -0.011 0.000 0.278 163 L C 1.118 177.930 176.870 -0.097 0.000 1.092 163 L CA -0.108 54.640 54.840 -0.154 0.000 0.810 163 L CB 0.742 42.659 42.059 -0.235 0.000 1.153 163 L HN -0.163 nan 8.230 nan 0.000 0.439 164 E N 1.201 121.363 120.200 -0.063 0.000 2.538 164 E HA 0.236 4.580 4.350 -0.011 0.000 0.207 164 E C 0.482 177.062 176.600 -0.033 0.000 1.002 164 E CA -0.267 56.110 56.400 -0.038 0.000 0.952 164 E CB 1.241 30.933 29.700 -0.013 0.000 1.031 164 E HN 0.830 nan 8.360 nan 0.000 0.476 165 G N 1.177 109.946 108.800 -0.051 0.000 2.921 165 G HA2 0.370 4.323 3.960 -0.011 0.000 0.291 165 G HA3 0.370 4.323 3.960 -0.011 0.000 0.291 165 G C -2.803 172.027 174.900 -0.117 0.000 1.370 165 G CA -1.367 43.700 45.100 -0.054 0.000 0.847 165 G HN -0.226 nan 8.290 nan 0.000 0.532 166 P HA 0.234 nan 4.420 nan 0.000 0.257 166 P C -0.607 176.407 177.300 -0.477 0.000 1.269 166 P CA 0.666 63.589 63.100 -0.295 0.000 1.122 166 P CB 0.279 31.846 31.700 -0.221 0.000 1.285 167 T N 3.843 118.139 114.554 -0.430 0.000 2.809 167 T HA 0.271 4.614 4.350 -0.011 0.000 0.296 167 T C 0.528 175.017 174.700 -0.352 0.000 1.015 167 T CA -0.287 61.599 62.100 -0.356 0.000 0.954 167 T CB 0.120 68.887 68.868 -0.168 0.000 0.950 167 T HN 0.078 nan 8.240 nan 0.000 0.450 168 F N 2.294 122.271 119.950 0.045 0.000 2.738 168 F HA 0.098 4.624 4.527 -0.001 0.000 0.301 168 F C 1.380 177.206 175.800 0.044 0.000 1.269 168 F CA -0.613 57.408 58.000 0.035 0.000 1.441 168 F CB -0.978 38.036 39.000 0.024 0.000 1.101 168 F HN 0.338 nan 8.300 nan 0.000 0.545 169 V N -1.680 118.332 119.914 0.165 0.000 2.530 169 V HA 0.280 4.394 4.120 -0.011 0.000 0.282 169 V C -0.050 176.094 176.094 0.082 0.000 1.048 169 V CA -0.983 61.401 62.300 0.140 0.000 0.997 169 V CB 1.323 33.242 31.823 0.159 0.000 0.987 169 V HN 0.050 nan 8.190 nan 0.000 0.477 170 D N 3.916 124.356 120.400 0.065 0.000 2.277 170 D HA 0.336 4.970 4.640 -0.011 0.000 0.249 170 D C 0.233 176.541 176.300 0.013 0.000 1.134 170 D CA -0.241 53.781 54.000 0.037 0.000 0.863 170 D CB 1.321 42.139 40.800 0.030 0.000 1.143 170 D HN 0.667 nan 8.370 nan 0.000 0.458 171 L N 3.551 124.775 121.223 0.001 0.000 3.062 171 L HA 0.157 4.490 4.340 -0.011 0.000 0.255 171 L C 1.504 178.347 176.870 -0.045 0.000 1.274 171 L CA -0.180 54.640 54.840 -0.032 0.000 1.047 171 L CB 0.202 42.249 42.059 -0.021 0.000 1.402 171 L HN 0.385 nan 8.230 nan 0.000 0.550 172 T N -1.342 113.198 114.554 -0.024 0.000 2.904 172 T HA -0.054 4.289 4.350 -0.011 0.000 0.267 172 T C 0.602 175.288 174.700 -0.024 0.000 1.059 172 T CA 1.109 63.199 62.100 -0.016 0.000 1.137 172 T CB 0.049 68.916 68.868 -0.001 0.000 0.879 172 T HN 0.178 nan 8.240 nan 0.000 0.467 173 D N 0.934 121.310 120.400 -0.039 0.000 2.443 173 D HA 0.323 4.956 4.640 -0.011 0.000 0.281 173 D C 0.901 177.140 176.300 -0.101 0.000 1.210 173 D CA -0.118 53.859 54.000 -0.039 0.000 0.875 173 D CB 1.290 42.081 40.800 -0.015 0.000 1.125 173 D HN -0.022 nan 8.370 nan 0.000 0.503 174 V N 0.713 120.511 119.914 -0.193 0.000 2.295 174 V HA -0.196 3.917 4.120 -0.011 0.000 0.246 174 V C 0.484 176.254 176.094 -0.540 0.000 1.049 174 V CA 1.382 63.427 62.300 -0.425 0.000 1.024 174 V CB -0.380 31.010 31.823 -0.723 0.000 0.648 174 V HN 0.408 nan 8.190 nan 0.000 0.447 175 Y N 0.639 120.903 120.300 -0.061 0.000 2.594 175 Y HA 0.415 4.958 4.550 -0.012 0.000 0.342 175 Y C 0.878 176.755 175.900 -0.039 0.000 1.010 175 Y CA -0.619 57.451 58.100 -0.049 0.000 1.270 175 Y CB 0.651 39.081 38.460 -0.050 0.000 1.125 175 Y HN 0.029 nan 8.280 nan 0.000 0.513 176 S N 4.950 120.662 115.700 0.019 0.000 3.074 176 S HA -0.084 4.379 4.470 -0.011 0.000 0.359 176 S C -1.462 173.155 174.600 0.028 0.000 1.207 176 S CA -0.801 57.405 58.200 0.010 0.000 1.061 176 S CB 0.476 63.672 63.200 -0.006 0.000 0.769 176 S HN 0.467 nan 8.310 nan 0.000 0.512 177 P HA -0.081 nan 4.420 nan 0.000 0.220 177 P C 1.776 179.089 177.300 0.022 0.000 1.148 177 P CA 0.422 63.541 63.100 0.032 0.000 0.803 177 P CB 0.114 31.834 31.700 0.033 0.000 0.782 178 R N 0.177 120.685 120.500 0.013 0.000 2.082 178 R HA -0.123 4.210 4.340 -0.011 0.000 0.234 178 R C 2.097 178.398 176.300 0.001 0.000 1.136 178 R CA 1.641 57.746 56.100 0.008 0.000 0.935 178 R CB -1.260 29.041 30.300 0.002 0.000 0.842 178 R HN 0.235 nan 8.270 nan 0.000 0.430 179 L N -0.166 121.054 121.223 -0.006 0.000 2.093 179 L HA -0.125 4.209 4.340 -0.011 0.000 0.208 179 L C 2.725 179.567 176.870 -0.046 0.000 1.085 179 L CA 1.236 56.064 54.840 -0.020 0.000 0.755 179 L CB -0.398 41.651 42.059 -0.018 0.000 0.904 179 L HN 0.148 nan 8.230 nan 0.000 0.435 180 R N -0.286 120.186 120.500 -0.047 0.000 2.096 180 R HA -0.144 4.189 4.340 -0.011 0.000 0.235 180 R C 2.362 178.585 176.300 -0.129 0.000 1.127 180 R CA 0.985 57.011 56.100 -0.123 0.000 0.968 180 R CB -0.133 30.127 30.300 -0.067 0.000 0.861 180 R HN 0.252 nan 8.270 nan 0.000 0.440 181 E N 0.748 120.948 120.200 0.000 0.000 2.051 181 E HA -0.155 4.188 4.350 -0.011 0.000 0.192 181 E C 2.047 178.672 176.600 0.041 0.000 0.991 181 E CA 1.033 57.474 56.400 0.069 0.000 0.799 181 E CB -0.114 29.622 29.700 0.059 0.000 0.748 181 E HN 0.311 nan 8.360 nan 0.000 0.449 182 L N 0.357 121.582 121.223 0.004 0.000 1.990 182 L HA -0.252 4.081 4.340 -0.011 0.000 0.213 182 L C 2.610 179.476 176.870 -0.007 0.000 1.072 182 L CA 1.462 56.304 54.840 0.002 0.000 0.755 182 L CB -0.694 41.361 42.059 -0.008 0.000 0.889 182 L HN 0.098 nan 8.230 nan 0.000 0.432 183 A N -0.714 122.068 122.820 -0.063 0.000 1.948 183 A HA -0.289 4.025 4.320 -0.011 0.000 0.220 183 A C 1.937 179.494 177.584 -0.045 0.000 1.177 183 A CA 2.030 54.011 52.037 -0.094 0.000 0.636 183 A CB -1.088 17.792 19.000 -0.201 0.000 0.815 183 A HN 0.566 nan 8.150 nan 0.000 0.449 184 H N -1.606 117.465 119.070 0.000 0.000 2.524 184 H HA 0.030 4.580 4.556 -0.011 0.000 0.282 184 H C 2.261 177.590 175.328 0.003 0.000 1.016 184 H CA 0.394 56.441 56.048 -0.000 0.000 1.270 184 H CB 0.211 29.973 29.762 0.001 0.000 1.394 184 H HN 0.282 nan 8.280 nan 0.000 0.568 185 R N 0.211 120.777 120.500 0.110 0.000 2.090 185 R HA -0.059 4.275 4.340 -0.011 0.000 0.228 185 R C 2.203 178.534 176.300 0.051 0.000 1.110 185 R CA 0.647 56.786 56.100 0.065 0.000 0.973 185 R CB -0.508 29.817 30.300 0.041 0.000 0.869 185 R HN 0.224 nan 8.270 nan 0.000 0.440 186 V N 0.820 120.761 119.914 0.045 0.000 2.323 186 V HA -0.120 3.993 4.120 -0.011 0.000 0.244 186 V C 0.653 176.774 176.094 0.045 0.000 1.041 186 V CA 1.407 63.728 62.300 0.035 0.000 1.025 186 V CB -0.250 31.587 31.823 0.024 0.000 0.656 186 V HN 0.207 nan 8.190 nan 0.000 0.451 187 D N -0.566 119.874 120.400 0.067 0.000 2.336 187 D HA 0.209 4.843 4.640 -0.011 0.000 0.248 187 D C -1.964 174.412 176.300 0.126 0.000 1.326 187 D CA -1.899 52.144 54.000 0.072 0.000 0.973 187 D CB 1.928 42.761 40.800 0.055 0.000 1.255 187 D HN 0.095 nan 8.370 nan 0.000 0.558 188 P HA -0.115 nan 4.420 nan 0.000 0.225 188 P C 1.009 178.308 177.300 -0.001 0.000 1.148 188 P CA 0.929 64.053 63.100 0.040 0.000 0.779 188 P CB 0.035 31.735 31.700 -0.001 0.000 0.780 189 T N -3.354 111.222 114.554 0.037 0.000 3.129 189 T HA 0.138 4.482 4.350 -0.011 0.000 0.251 189 T C 0.896 175.618 174.700 0.037 0.000 1.117 189 T CA -0.206 61.905 62.100 0.019 0.000 1.034 189 T CB -0.792 68.087 68.868 0.019 0.000 0.968 189 T HN -0.035 nan 8.240 nan 0.000 0.526 190 L N 3.482 124.770 121.223 0.109 0.000 2.455 190 L HA 0.341 4.675 4.340 -0.011 0.000 0.272 190 L C -1.791 175.134 176.870 0.091 0.000 1.174 190 L CA -1.944 52.934 54.840 0.062 0.000 0.869 190 L CB 0.203 42.297 42.059 0.058 0.000 1.130 190 L HN 0.120 nan 8.230 nan 0.000 0.474 191 P HA 0.279 nan 4.420 nan 0.000 0.281 191 P C -1.117 176.090 177.300 -0.155 0.000 1.281 191 P CA -0.637 62.381 63.100 -0.137 0.000 0.811 191 P CB 1.325 32.784 31.700 -0.402 0.000 1.154 192 E N -0.913 119.267 120.200 -0.033 0.000 2.277 192 E HA 0.691 5.035 4.350 -0.011 0.000 0.266 192 E C -0.398 176.245 176.600 0.072 0.000 0.901 192 E CA -0.963 55.429 56.400 -0.014 0.000 0.782 192 E CB 2.134 31.876 29.700 0.071 0.000 1.228 192 E HN 0.662 nan 8.360 nan 0.000 0.424 193 G N 0.142 108.983 108.800 0.069 0.000 2.698 193 G HA2 0.405 4.359 3.960 -0.011 0.000 0.293 193 G HA3 0.405 4.359 3.960 -0.011 0.000 0.293 193 G C -1.243 173.739 174.900 0.138 0.000 1.437 193 G CA -0.565 44.664 45.100 0.215 0.000 0.852 193 G HN 0.286 nan 8.290 nan 0.000 0.499 194 V N 1.016 121.031 119.914 0.169 0.000 2.583 194 V HA 0.393 4.506 4.120 -0.011 0.000 0.287 194 V C -0.503 175.723 176.094 0.219 0.000 1.051 194 V CA -0.386 62.005 62.300 0.152 0.000 1.010 194 V CB 1.052 32.957 31.823 0.136 0.000 0.988 194 V HN 0.669 nan 8.190 nan 0.000 0.478 195 Y N 3.996 124.342 120.300 0.076 0.000 2.377 195 Y HA 0.709 5.251 4.550 -0.013 0.000 0.339 195 Y C 0.062 176.032 175.900 0.117 0.000 1.011 195 Y CA -0.809 57.350 58.100 0.100 0.000 1.093 195 Y CB 1.394 39.887 38.460 0.055 0.000 1.201 195 Y HN 0.704 nan 8.280 nan 0.000 0.455 196 A N 6.187 128.877 122.820 -0.217 0.000 2.318 196 A HA 0.449 4.762 4.320 -0.011 0.000 0.324 196 A C -1.112 176.289 177.584 -0.305 0.000 1.170 196 A CA -0.813 51.127 52.037 -0.161 0.000 0.810 196 A CB 0.972 19.903 19.000 -0.115 0.000 1.198 196 A HN 0.801 nan 8.150 nan 0.000 0.484 197 Q N 2.063 121.779 119.800 -0.139 0.000 2.314 197 Q HA 0.560 4.893 4.340 -0.011 0.000 0.259 197 Q C -1.765 174.135 176.000 -0.166 0.000 0.951 197 Q CA -0.226 55.563 55.803 -0.023 0.000 0.909 197 Q CB 0.589 29.378 28.738 0.085 0.000 1.236 197 Q HN 0.622 nan 8.270 nan 0.000 0.444 198 F N 4.937 124.864 119.950 -0.039 0.000 2.425 198 F HA 0.356 4.878 4.527 -0.008 0.000 0.331 198 F C -1.202 174.578 175.800 -0.034 0.000 1.085 198 F CA -2.001 55.972 58.000 -0.044 0.000 1.028 198 F CB 1.365 40.316 39.000 -0.081 0.000 1.177 198 F HN 0.574 nan 8.300 nan 0.000 0.487 199 P HA -0.010 nan 4.420 nan 0.000 0.218 199 P C 0.645 177.994 177.300 0.082 0.000 1.148 199 P CA 1.554 64.711 63.100 0.096 0.000 0.822 199 P CB 0.059 31.809 31.700 0.083 0.000 0.784 200 G N 0.839 109.592 108.800 -0.079 0.000 2.752 200 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.234 200 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.234 200 G C -1.696 173.052 174.900 -0.254 0.000 1.367 200 G CA 0.167 45.089 45.100 -0.296 0.000 0.879 200 G HN 0.163 nan 8.290 nan 0.000 0.563 201 P HA 0.022 nan 4.420 nan 0.000 0.231 201 P C 0.815 177.715 177.300 -0.667 0.000 1.168 201 P CA 1.293 63.956 63.100 -0.728 0.000 0.779 201 P CB -0.213 30.870 31.700 -1.028 0.000 0.844 202 H N -0.830 118.026 119.070 -0.357 0.000 2.757 202 H HA 0.081 4.629 4.556 -0.013 0.000 0.370 202 H C -0.470 174.626 175.328 -0.387 0.000 1.172 202 H CA -0.169 55.698 56.048 -0.302 0.000 1.426 202 H CB -0.200 29.474 29.762 -0.146 0.000 1.438 202 H HN -0.028 nan 8.280 nan 0.000 0.612 203 Y N 0.243 120.515 120.300 -0.047 0.000 2.340 203 Y HA 0.128 4.673 4.550 -0.009 0.000 0.327 203 Y C 0.622 176.467 175.900 -0.093 0.000 1.321 203 Y CA -0.556 57.473 58.100 -0.118 0.000 1.433 203 Y CB 0.616 39.023 38.460 -0.087 0.000 1.373 203 Y HN 0.639 nan 8.280 nan 0.000 0.538 204 E N 0.109 120.290 120.200 -0.032 0.000 2.366 204 E HA 0.213 4.556 4.350 -0.011 0.000 0.266 204 E C -0.241 176.325 176.600 -0.057 0.000 1.051 204 E CA -0.421 55.875 56.400 -0.173 0.000 0.884 204 E CB 0.420 29.858 29.700 -0.437 0.000 1.006 204 E HN 0.536 nan 8.360 nan 0.000 0.417 205 T N -0.401 114.124 114.554 -0.048 0.000 2.882 205 T HA 0.210 4.553 4.350 -0.011 0.000 0.287 205 T C -1.818 172.860 174.700 -0.035 0.000 1.014 205 T CA -1.749 60.335 62.100 -0.026 0.000 1.049 205 T CB 1.024 69.882 68.868 -0.017 0.000 1.001 205 T HN 0.114 nan 8.240 nan 0.000 0.525 206 P HA -0.111 nan 4.420 nan 0.000 0.216 206 P C 1.603 178.895 177.300 -0.014 0.000 1.150 206 P CA 1.617 64.703 63.100 -0.024 0.000 0.843 206 P CB -0.253 31.435 31.700 -0.020 0.000 0.787 207 A N -0.386 122.429 122.820 -0.007 0.000 1.930 207 A HA -0.210 4.104 4.320 -0.011 0.000 0.217 207 A C 2.091 179.686 177.584 0.018 0.000 1.175 207 A CA 1.541 53.582 52.037 0.006 0.000 0.627 207 A CB -1.054 17.951 19.000 0.009 0.000 0.815 207 A HN 0.190 nan 8.150 nan 0.000 0.443 208 E N -0.502 119.701 120.200 0.006 0.000 2.152 208 E HA -0.074 4.269 4.350 -0.011 0.000 0.192 208 E C 1.851 178.467 176.600 0.028 0.000 0.983 208 E CA 0.979 57.394 56.400 0.025 0.000 0.818 208 E CB -0.121 29.551 29.700 -0.048 0.000 0.758 208 E HN 0.392 nan 8.360 nan 0.000 0.467 209 V N 1.030 120.931 119.914 -0.021 0.000 2.453 209 V HA -0.209 3.904 4.120 -0.011 0.000 0.247 209 V C 2.169 178.280 176.094 0.028 0.000 1.048 209 V CA 1.562 63.858 62.300 -0.007 0.000 1.049 209 V CB -0.335 31.468 31.823 -0.034 0.000 0.672 209 V HN 0.181 nan 8.190 nan 0.000 0.457 210 R N -0.636 119.877 120.500 0.021 0.000 2.092 210 R HA -0.122 4.211 4.340 -0.011 0.000 0.231 210 R C 2.344 178.670 176.300 0.044 0.000 1.119 210 R CA 1.747 57.861 56.100 0.023 0.000 0.970 210 R CB -0.383 29.925 30.300 0.014 0.000 0.864 210 R HN 0.489 nan 8.270 nan 0.000 0.440 211 M N 0.643 120.281 119.600 0.063 0.000 2.073 211 M HA -0.210 4.264 4.480 -0.011 0.000 0.258 211 M C 2.257 178.617 176.300 0.100 0.000 1.070 211 M CA 2.211 57.561 55.300 0.083 0.000 1.103 211 M CB -0.192 32.477 32.600 0.115 0.000 1.321 211 M HN 0.210 nan 8.290 nan 0.000 0.405 212 A N 0.139 123.050 122.820 0.152 0.000 1.908 212 A HA -0.091 4.222 4.320 -0.011 0.000 0.218 212 A C 2.312 179.948 177.584 0.087 0.000 1.181 212 A CA 2.006 54.138 52.037 0.158 0.000 0.627 212 A CB -1.785 17.370 19.000 0.260 0.000 0.818 212 A HN 0.691 nan 8.150 nan 0.000 0.445 213 G N -0.102 108.737 108.800 0.065 0.000 2.421 213 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.216 213 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.216 213 G C 1.511 176.431 174.900 0.034 0.000 1.171 213 G CA 1.114 46.237 45.100 0.038 0.000 0.775 213 G HN 0.486 nan 8.290 nan 0.000 0.543 214 I N 0.445 121.036 120.570 0.035 0.000 2.361 214 I HA -0.094 4.069 4.170 -0.011 0.000 0.251 214 I C 2.337 178.474 176.117 0.032 0.000 1.133 214 I CA 0.649 61.966 61.300 0.029 0.000 1.413 214 I CB -0.047 37.970 38.000 0.029 0.000 1.073 214 I HN 0.128 nan 8.210 nan 0.000 0.424 215 L N -0.090 121.156 121.223 0.039 0.000 2.492 215 L HA 0.126 4.460 4.340 -0.011 0.000 0.223 215 L C 1.565 178.458 176.870 0.039 0.000 1.132 215 L CA 0.778 55.639 54.840 0.035 0.000 0.850 215 L CB -0.255 41.821 42.059 0.029 0.000 0.966 215 L HN 0.497 nan 8.230 nan 0.000 0.454 216 G N -0.547 108.279 108.800 0.044 0.000 2.192 216 G HA2 -0.139 3.814 3.960 -0.011 0.000 0.193 216 G HA3 -0.139 3.814 3.960 -0.011 0.000 0.193 216 G C 0.233 175.173 174.900 0.066 0.000 0.999 216 G CA -0.196 44.935 45.100 0.051 0.000 0.659 216 G HN 0.400 nan 8.290 nan 0.000 0.503 217 A N 0.037 122.898 122.820 0.068 0.000 2.302 217 A HA 0.679 4.992 4.320 -0.011 0.000 0.285 217 A C 0.762 178.396 177.584 0.083 0.000 1.105 217 A CA 0.388 52.475 52.037 0.084 0.000 0.816 217 A CB 0.589 19.634 19.000 0.075 0.000 1.067 217 A HN 0.121 nan 8.150 nan 0.000 0.489 218 D N 0.118 120.592 120.400 0.125 0.000 2.449 218 D HA 0.247 4.880 4.640 -0.011 0.000 0.210 218 D C -0.380 176.033 176.300 0.187 0.000 1.094 218 D CA 0.731 54.814 54.000 0.139 0.000 0.846 218 D CB 0.473 41.441 40.800 0.281 0.000 1.003 218 D HN 0.421 nan 8.370 nan 0.000 0.504 219 L N 0.860 122.180 121.223 0.162 0.000 2.472 219 L HA 0.444 4.777 4.340 -0.011 0.000 0.260 219 L C -0.807 176.022 176.870 -0.068 0.000 0.963 219 L CA -1.152 53.769 54.840 0.135 0.000 0.829 219 L CB 2.826 45.053 42.059 0.279 0.000 1.348 219 L HN -0.281 nan 8.230 nan 0.000 0.408 220 V N -1.309 118.556 119.914 -0.081 0.000 2.876 220 V HA 1.105 5.218 4.120 -0.011 0.000 0.312 220 V C -0.210 175.795 176.094 -0.149 0.000 1.085 220 V CA -0.049 62.163 62.300 -0.147 0.000 0.945 220 V CB 1.470 33.337 31.823 0.072 0.000 1.017 220 V HN 0.934 nan 8.190 nan 0.000 0.428 221 G N 2.470 111.152 108.800 -0.197 0.000 2.561 221 G HA2 0.525 4.479 3.960 -0.011 0.000 0.310 221 G HA3 0.525 4.479 3.960 -0.011 0.000 0.310 221 G C -0.874 174.133 174.900 0.177 0.000 1.292 221 G CA -0.495 44.655 45.100 0.083 0.000 0.811 221 G HN 0.760 nan 8.290 nan 0.000 0.482 222 M N 1.350 121.114 119.600 0.274 0.000 2.692 222 M HA 0.388 4.861 4.480 -0.011 0.000 0.372 222 M C 0.354 176.831 176.300 0.296 0.000 1.192 222 M CA -0.233 55.214 55.300 0.246 0.000 0.928 222 M CB 0.872 33.572 32.600 0.167 0.000 1.366 222 M HN 0.651 nan 8.290 nan 0.000 0.517 223 S N -2.702 113.212 115.700 0.357 0.000 3.003 223 S HA 0.634 5.097 4.470 -0.011 0.000 0.313 223 S C 0.506 175.197 174.600 0.151 0.000 1.230 223 S CA 0.251 58.590 58.200 0.231 0.000 0.977 223 S CB 1.592 64.926 63.200 0.224 0.000 1.340 223 S HN 0.218 nan 8.310 nan 0.000 0.608 224 T N 0.572 115.137 114.554 0.019 0.000 12.655 224 T HA -0.333 4.010 4.350 -0.011 0.000 0.417 224 T C 1.758 176.447 174.700 -0.019 0.000 1.457 224 T CA 3.840 65.903 62.100 -0.060 0.000 2.398 224 T CB -2.835 65.870 68.868 -0.271 0.000 2.819 224 T HN 1.666 nan 8.240 nan 0.000 0.750 225 T N 1.832 116.369 114.554 -0.028 0.000 2.746 225 T HA 0.040 4.383 4.350 -0.011 0.000 0.267 225 T C 1.921 176.554 174.700 -0.113 0.000 1.039 225 T CA 1.789 63.779 62.100 -0.182 0.000 1.142 225 T CB -0.588 67.909 68.868 -0.618 0.000 0.866 225 T HN 0.591 nan 8.240 nan 0.000 0.444 226 L N 0.309 121.489 121.223 -0.071 0.000 2.141 226 L HA 0.003 4.337 4.340 -0.011 0.000 0.209 226 L C 2.926 179.782 176.870 -0.023 0.000 1.094 226 L CA 1.550 56.363 54.840 -0.045 0.000 0.763 226 L CB -0.565 41.468 42.059 -0.044 0.000 0.908 226 L HN 0.311 nan 8.230 nan 0.000 0.437 227 E N 0.417 120.603 120.200 -0.022 0.000 2.106 227 E HA -0.147 4.196 4.350 -0.011 0.000 0.192 227 E C 2.325 178.922 176.600 -0.004 0.000 0.984 227 E CA 1.222 57.610 56.400 -0.020 0.000 0.806 227 E CB -0.205 29.474 29.700 -0.034 0.000 0.750 227 E HN 0.445 nan 8.360 nan 0.000 0.458 228 A N 0.705 123.534 122.820 0.014 0.000 1.898 228 A HA -0.138 4.175 4.320 -0.011 0.000 0.216 228 A C 2.196 179.780 177.584 0.000 0.000 1.181 228 A CA 0.999 53.031 52.037 -0.009 0.000 0.620 228 A CB -0.549 18.458 19.000 0.012 0.000 0.819 228 A HN 0.159 nan 8.150 nan 0.000 0.442 229 I N -0.233 120.371 120.570 0.057 0.000 2.179 229 I HA -0.285 3.878 4.170 -0.011 0.000 0.242 229 I C 2.998 179.152 176.117 0.061 0.000 1.088 229 I CA 1.114 62.449 61.300 0.059 0.000 1.357 229 I CB -0.400 37.634 38.000 0.056 0.000 1.051 229 I HN 0.360 nan 8.210 nan 0.000 0.409 230 A N 0.778 123.629 122.820 0.052 0.000 1.940 230 A HA -0.197 4.116 4.320 -0.011 0.000 0.219 230 A C 2.533 180.193 177.584 0.127 0.000 1.176 230 A CA 1.945 54.042 52.037 0.100 0.000 0.631 230 A CB -0.802 18.227 19.000 0.048 0.000 0.814 230 A HN 0.459 nan 8.150 nan 0.000 0.446 231 A N -0.244 122.609 122.820 0.056 0.000 1.858 231 A HA -0.177 4.137 4.320 -0.011 0.000 0.216 231 A C 2.253 179.853 177.584 0.027 0.000 1.190 231 A CA 1.506 53.559 52.037 0.027 0.000 0.617 231 A CB -0.512 18.477 19.000 -0.018 0.000 0.827 231 A HN 0.443 nan 8.150 nan 0.000 0.443 232 R N -0.963 119.546 120.500 0.015 0.000 2.091 232 R HA -0.169 4.165 4.340 -0.011 0.000 0.238 232 R C 2.186 178.520 176.300 0.058 0.000 1.136 232 R CA 1.586 57.691 56.100 0.008 0.000 0.959 232 R CB -1.025 29.266 30.300 -0.015 0.000 0.856 232 R HN 0.859 nan 8.270 nan 0.000 0.437 233 H N -0.242 118.836 119.070 0.013 0.000 2.421 233 H HA -0.088 4.465 4.556 -0.005 0.000 0.298 233 H C 1.050 176.394 175.328 0.028 0.000 1.087 233 H CA 1.294 57.361 56.048 0.032 0.000 1.330 233 H CB 0.277 30.079 29.762 0.066 0.000 1.388 233 H HN 0.158 nan 8.280 nan 0.000 0.526 234 C N 0.528 119.810 119.300 -0.031 0.000 2.697 234 C HA 0.259 4.712 4.460 -0.011 0.000 0.267 234 C C 1.673 176.620 174.990 -0.072 0.000 1.278 234 C CA 0.675 59.644 59.018 -0.081 0.000 1.708 234 C CB -0.620 27.146 27.740 0.044 0.000 1.860 234 C HN 0.862 nan 8.230 nan 0.000 0.589 235 G N 0.599 109.363 108.800 -0.060 0.000 2.136 235 G HA2 -0.205 3.749 3.960 -0.011 0.000 0.242 235 G HA3 -0.205 3.749 3.960 -0.011 0.000 0.242 235 G C -0.207 174.673 174.900 -0.033 0.000 0.989 235 G CA -0.215 44.856 45.100 -0.049 0.000 0.682 235 G HN 0.365 nan 8.290 nan 0.000 0.522 236 L N 0.567 121.775 121.223 -0.025 0.000 2.436 236 L HA 0.574 4.907 4.340 -0.011 0.000 0.265 236 L C 0.774 177.622 176.870 -0.036 0.000 1.168 236 L CA -0.420 54.405 54.840 -0.025 0.000 0.815 236 L CB 1.161 43.209 42.059 -0.019 0.000 1.109 236 L HN 0.382 nan 8.230 nan 0.000 0.462 237 E N 0.868 121.048 120.200 -0.033 0.000 2.249 237 E HA 0.523 4.867 4.350 -0.011 0.000 0.280 237 E C -1.481 175.093 176.600 -0.044 0.000 1.016 237 E CA -0.527 55.849 56.400 -0.039 0.000 0.830 237 E CB 1.163 30.847 29.700 -0.026 0.000 1.081 237 E HN 0.353 nan 8.360 nan 0.000 0.395 238 V N 4.952 124.830 119.914 -0.060 0.000 2.604 238 V HA 0.392 4.506 4.120 -0.011 0.000 0.305 238 V C -0.833 175.270 176.094 0.015 0.000 1.043 238 V CA -0.960 61.309 62.300 -0.051 0.000 0.888 238 V CB 1.525 33.266 31.823 -0.136 0.000 0.995 238 V HN 0.585 nan 8.190 nan 0.000 0.429 239 L N 3.894 125.131 121.223 0.023 0.000 2.349 239 L HA 0.933 5.266 4.340 -0.011 0.000 0.278 239 L C 0.184 177.073 176.870 0.030 0.000 0.996 239 L CA 0.149 55.008 54.840 0.030 0.000 0.825 239 L CB 1.448 43.487 42.059 -0.033 0.000 1.243 239 L HN 0.740 nan 8.230 nan 0.000 0.412 240 G N 4.432 113.268 108.800 0.060 0.000 2.416 240 G HA2 0.630 4.583 3.960 -0.011 0.000 0.324 240 G HA3 0.630 4.583 3.960 -0.011 0.000 0.324 240 G C -1.664 173.129 174.900 -0.177 0.000 1.194 240 G CA -0.480 44.581 45.100 -0.065 0.000 0.922 240 G HN 0.519 nan 8.290 nan 0.000 0.467 241 V N 1.472 121.246 119.914 -0.234 0.000 2.482 241 V HA 0.486 4.599 4.120 -0.011 0.000 0.295 241 V C 0.017 176.053 176.094 -0.097 0.000 1.026 241 V CA -0.822 61.373 62.300 -0.176 0.000 0.856 241 V CB 1.494 33.189 31.823 -0.213 0.000 1.001 241 V HN 0.717 nan 8.190 nan 0.000 0.424 242 S N 4.585 120.321 115.700 0.061 0.000 2.565 242 S HA 0.667 5.130 4.470 -0.011 0.000 0.290 242 S C -0.605 174.220 174.600 0.374 0.000 1.150 242 S CA -0.520 57.815 58.200 0.224 0.000 1.058 242 S CB 1.472 64.796 63.200 0.207 0.000 1.032 242 S HN 0.626 nan 8.310 nan 0.000 0.510 243 L N 3.704 125.205 121.223 0.464 0.000 2.298 243 L HA 0.492 4.825 4.340 -0.011 0.000 0.284 243 L C -0.982 175.998 176.870 0.184 0.000 1.013 243 L CA -0.684 54.300 54.840 0.240 0.000 0.824 243 L CB 1.330 43.403 42.059 0.023 0.000 1.221 243 L HN 0.388 nan 8.230 nan 0.000 0.418 244 V N 5.607 125.604 119.914 0.138 0.000 2.403 244 V HA -0.020 4.093 4.120 -0.011 0.000 0.265 244 V C 1.504 177.656 176.094 0.097 0.000 1.034 244 V CA 0.326 62.717 62.300 0.152 0.000 1.036 244 V CB 0.770 32.703 31.823 0.183 0.000 1.032 244 V HN 0.915 nan 8.190 nan 0.000 0.478 245 T N 4.495 119.111 114.554 0.102 0.000 2.788 245 T HA -0.065 4.278 4.350 -0.011 0.000 0.268 245 T C 0.772 175.493 174.700 0.035 0.000 1.044 245 T CA 1.716 63.854 62.100 0.062 0.000 1.139 245 T CB -0.212 68.708 68.868 0.088 0.000 0.867 245 T HN 0.904 nan 8.240 nan 0.000 0.454 246 N N -0.830 117.898 118.700 0.047 0.000 4.200 246 N HA -0.001 4.732 4.740 -0.011 0.000 0.224 246 N C -1.608 173.920 175.510 0.029 0.000 1.298 246 N CA -0.678 52.390 53.050 0.029 0.000 0.795 246 N CB -0.030 38.456 38.487 -0.003 0.000 1.495 246 N HN 0.114 nan 8.380 nan 0.000 0.442 247 L N 0.867 122.101 121.223 0.018 0.000 2.525 247 L HA 0.387 4.720 4.340 -0.011 0.000 0.278 247 L C 1.522 178.381 176.870 -0.018 0.000 1.218 247 L CA -0.120 54.725 54.840 0.008 0.000 0.878 247 L CB 0.047 42.104 42.059 -0.003 0.000 1.127 247 L HN 0.779 nan 8.230 nan 0.000 0.492 248 A N 3.414 126.226 122.820 -0.013 0.000 2.406 248 A HA 0.488 4.801 4.320 -0.011 0.000 0.243 248 A C 0.604 178.159 177.584 -0.047 0.000 1.082 248 A CA -0.035 51.982 52.037 -0.033 0.000 0.786 248 A CB 0.234 19.222 19.000 -0.019 0.000 1.029 248 A HN 0.875 nan 8.150 nan 0.000 0.495 249 A N 0.089 122.873 122.820 -0.060 0.000 2.584 249 A HA 0.434 4.747 4.320 -0.011 0.000 0.239 249 A C 1.730 179.291 177.584 -0.039 0.000 1.043 249 A CA 1.059 53.064 52.037 -0.053 0.000 0.756 249 A CB -1.092 17.877 19.000 -0.051 0.000 0.963 249 A HN 2.791 nan 8.150 nan 0.000 0.511 250 G N 1.569 110.348 108.800 -0.035 0.000 2.184 250 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.264 250 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.264 250 G C 0.723 175.606 174.900 -0.028 0.000 0.975 250 G CA 0.487 45.571 45.100 -0.028 0.000 0.642 250 G HN 0.655 nan 8.290 nan 0.000 0.536 251 I N 0.934 121.485 120.570 -0.031 0.000 2.400 251 I HA 0.117 4.280 4.170 -0.011 0.000 0.248 251 I C 1.790 177.887 176.117 -0.033 0.000 1.109 251 I CA 1.616 62.896 61.300 -0.034 0.000 1.425 251 I CB -0.888 37.091 38.000 -0.035 0.000 1.094 251 I HN 0.381 nan 8.210 nan 0.000 0.425 252 S N 1.023 116.705 115.700 -0.029 0.000 2.508 252 S HA 0.306 4.769 4.470 -0.011 0.000 0.284 252 S C -1.470 173.116 174.600 -0.023 0.000 1.192 252 S CA -1.195 56.990 58.200 -0.025 0.000 1.070 252 S CB 1.640 64.826 63.200 -0.022 0.000 1.004 252 S HN -0.114 nan 8.310 nan 0.000 0.493 253 P HA 0.037 nan 4.420 nan 0.000 0.215 253 P C 0.161 177.451 177.300 -0.017 0.000 1.157 253 P CA 0.927 64.016 63.100 -0.018 0.000 0.859 253 P CB -0.035 31.656 31.700 -0.016 0.000 0.786 254 T N -2.263 112.281 114.554 -0.015 0.000 3.254 254 T HA 0.380 4.723 4.350 -0.011 0.000 0.385 254 T C -2.588 172.103 174.700 -0.015 0.000 1.528 254 T CA -2.228 59.863 62.100 -0.014 0.000 1.212 254 T CB 0.211 69.073 68.868 -0.011 0.000 1.145 254 T HN -0.022 nan 8.240 nan 0.000 0.631 255 P HA 0.180 nan 4.420 nan 0.000 0.268 255 P C 0.222 177.512 177.300 -0.016 0.000 1.204 255 P CA -0.529 62.559 63.100 -0.021 0.000 0.768 255 P CB 1.028 32.711 31.700 -0.028 0.000 0.842 256 L N 2.130 123.344 121.223 -0.015 0.000 2.514 256 L HA 0.011 4.345 4.340 -0.011 0.000 0.280 256 L C 1.656 178.524 176.870 -0.003 0.000 1.223 256 L CA 0.064 54.898 54.840 -0.011 0.000 0.864 256 L CB -0.009 42.042 42.059 -0.014 0.000 1.118 256 L HN 0.566 nan 8.230 nan 0.000 0.494 257 S N 1.548 117.250 115.700 0.003 0.000 2.596 257 S HA -0.039 4.425 4.470 -0.011 0.000 0.260 257 S C 1.170 175.800 174.600 0.050 0.000 1.336 257 S CA -0.310 57.904 58.200 0.024 0.000 0.993 257 S CB 0.646 63.858 63.200 0.019 0.000 0.923 257 S HN 0.761 nan 8.310 nan 0.000 0.567 258 H N 1.206 120.257 119.070 -0.031 0.000 2.387 258 H HA -0.087 4.462 4.556 -0.011 0.000 0.299 258 H C 2.145 177.460 175.328 -0.021 0.000 1.090 258 H CA 1.468 57.498 56.048 -0.030 0.000 1.332 258 H CB -0.464 29.282 29.762 -0.025 0.000 1.386 258 H HN 0.814 nan 8.280 nan 0.000 0.516 259 A N 0.965 123.754 122.820 -0.052 0.000 1.933 259 A HA -0.166 4.147 4.320 -0.011 0.000 0.218 259 A C 2.261 179.781 177.584 -0.107 0.000 1.175 259 A CA 1.594 53.569 52.037 -0.103 0.000 0.628 259 A CB -0.389 18.594 19.000 -0.029 0.000 0.814 259 A HN 0.562 nan 8.150 nan 0.000 0.444 260 E N -0.618 119.541 120.200 -0.067 0.000 2.106 260 E HA -0.092 4.251 4.350 -0.011 0.000 0.192 260 E C 1.972 178.528 176.600 -0.073 0.000 0.984 260 E CA 1.042 57.409 56.400 -0.056 0.000 0.806 260 E CB -0.173 29.508 29.700 -0.031 0.000 0.750 260 E HN 0.365 nan 8.360 nan 0.000 0.458 261 V N 1.320 121.179 119.914 -0.092 0.000 2.295 261 V HA -0.272 3.841 4.120 -0.011 0.000 0.246 261 V C 2.198 178.219 176.094 -0.122 0.000 1.049 261 V CA 1.574 63.820 62.300 -0.089 0.000 1.024 261 V CB -0.296 31.482 31.823 -0.075 0.000 0.648 261 V HN 0.293 nan 8.190 nan 0.000 0.447 262 I N -0.474 119.972 120.570 -0.207 0.000 2.208 262 I HA -0.267 3.896 4.170 -0.011 0.000 0.245 262 I C 2.535 178.584 176.117 -0.114 0.000 1.097 262 I CA 1.695 62.885 61.300 -0.184 0.000 1.363 262 I CB -0.314 37.532 38.000 -0.257 0.000 1.051 262 I HN 0.402 nan 8.210 nan 0.000 0.413 263 E N 0.521 120.661 120.200 -0.099 0.000 2.107 263 E HA -0.168 4.175 4.350 -0.011 0.000 0.191 263 E C 2.301 178.864 176.600 -0.062 0.000 0.982 263 E CA 1.073 57.431 56.400 -0.070 0.000 0.809 263 E CB -0.047 29.620 29.700 -0.056 0.000 0.756 263 E HN 0.502 nan 8.360 nan 0.000 0.459 264 A N 0.796 123.580 122.820 -0.061 0.000 1.929 264 A HA -0.043 4.271 4.320 -0.011 0.000 0.216 264 A C 2.333 179.877 177.584 -0.067 0.000 1.176 264 A CA 1.464 53.470 52.037 -0.052 0.000 0.628 264 A CB -0.832 18.144 19.000 -0.039 0.000 0.816 264 A HN 0.358 nan 8.150 nan 0.000 0.444 265 G N -0.766 107.988 108.800 -0.077 0.000 2.421 265 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.216 265 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.216 265 G C 1.609 176.445 174.900 -0.106 0.000 1.171 265 G CA 0.996 46.038 45.100 -0.097 0.000 0.775 265 G HN 0.598 nan 8.290 nan 0.000 0.543 266 Q N 0.118 119.868 119.800 -0.084 0.000 2.061 266 Q HA -0.076 4.257 4.340 -0.011 0.000 0.204 266 Q C 2.917 178.873 176.000 -0.074 0.000 0.984 266 Q CA 1.377 57.136 55.803 -0.074 0.000 0.846 266 Q CB -0.306 28.397 28.738 -0.057 0.000 0.902 266 Q HN 0.475 nan 8.270 nan 0.000 0.421 267 A N 0.273 123.054 122.820 -0.066 0.000 2.216 267 A HA 0.036 4.349 4.320 -0.011 0.000 0.214 267 A C 1.888 179.431 177.584 -0.069 0.000 1.160 267 A CA 1.214 53.217 52.037 -0.057 0.000 0.725 267 A CB -0.282 18.691 19.000 -0.045 0.000 0.784 267 A HN 0.375 nan 8.150 nan 0.000 0.472 268 A N -0.997 121.764 122.820 -0.098 0.000 2.238 268 A HA 0.416 4.729 4.320 -0.011 0.000 0.210 268 A C 2.062 179.555 177.584 -0.151 0.000 1.179 268 A CA 0.989 52.951 52.037 -0.125 0.000 0.827 268 A CB -0.716 18.184 19.000 -0.166 0.000 0.856 268 A HN 0.555 nan 8.150 nan 0.000 0.488 269 G N 1.788 110.510 108.800 -0.130 0.000 2.514 269 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.217 269 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.217 269 G C 0.076 174.926 174.900 -0.084 0.000 1.198 269 G CA 1.389 46.417 45.100 -0.120 0.000 0.780 269 G HN 0.500 nan 8.290 nan 0.000 0.565 270 P HA -0.172 nan 4.420 nan 0.000 0.215 270 P C 1.754 179.035 177.300 -0.032 0.000 1.157 270 P CA 1.475 64.554 63.100 -0.034 0.000 0.868 270 P CB -0.186 31.498 31.700 -0.027 0.000 0.788 271 R N -0.445 120.028 120.500 -0.045 0.000 2.083 271 R HA -0.135 4.199 4.340 -0.011 0.000 0.237 271 R C 2.337 178.619 176.300 -0.030 0.000 1.137 271 R CA 1.370 57.449 56.100 -0.035 0.000 0.951 271 R CB -0.771 29.503 30.300 -0.044 0.000 0.851 271 R HN 0.047 nan 8.270 nan 0.000 0.434 272 I N 0.956 121.477 120.570 -0.081 0.000 2.315 272 I HA -0.211 3.952 4.170 -0.011 0.000 0.248 272 I C 2.245 178.393 176.117 0.051 0.000 1.117 272 I CA 1.555 62.803 61.300 -0.086 0.000 1.404 272 I CB -0.110 37.643 38.000 -0.412 0.000 1.071 272 I HN 0.283 nan 8.210 nan 0.000 0.419 273 S N 0.086 115.799 115.700 0.021 0.000 2.436 273 S HA 0.039 4.502 4.470 -0.011 0.000 0.228 273 S C 2.133 176.768 174.600 0.059 0.000 1.014 273 S CA 0.558 58.799 58.200 0.068 0.000 0.950 273 S CB -0.608 62.616 63.200 0.040 0.000 0.784 273 S HN 0.350 nan 8.310 nan 0.000 0.504 274 A N 1.542 124.384 122.820 0.036 0.000 1.968 274 A HA 0.233 4.547 4.320 -0.011 0.000 0.217 274 A C 2.110 179.719 177.584 0.042 0.000 1.169 274 A CA 1.052 53.108 52.037 0.030 0.000 0.638 274 A CB -0.629 18.381 19.000 0.017 0.000 0.812 274 A HN 0.475 nan 8.150 nan 0.000 0.446 275 L N -0.196 121.063 121.223 0.060 0.000 2.044 275 L HA -0.033 4.300 4.340 -0.011 0.000 0.205 275 L C 2.215 179.130 176.870 0.076 0.000 1.075 275 L CA 1.564 56.446 54.840 0.070 0.000 0.747 275 L CB -0.403 41.713 42.059 0.096 0.000 0.903 275 L HN 0.371 nan 8.230 nan 0.000 0.435 276 L N -0.634 120.655 121.223 0.110 0.000 2.046 276 L HA -0.172 4.161 4.340 -0.011 0.000 0.208 276 L C 2.705 179.603 176.870 0.047 0.000 1.077 276 L CA 1.185 56.074 54.840 0.082 0.000 0.747 276 L CB -1.102 41.026 42.059 0.115 0.000 0.896 276 L HN 0.400 nan 8.230 nan 0.000 0.432 277 A N 0.325 123.173 122.820 0.047 0.000 1.865 277 A HA -0.250 4.063 4.320 -0.011 0.000 0.217 277 A C 1.911 179.507 177.584 0.019 0.000 1.191 277 A CA 2.155 54.209 52.037 0.028 0.000 0.623 277 A CB -0.603 18.413 19.000 0.026 0.000 0.826 277 A HN 0.371 nan 8.150 nan 0.000 0.444 278 D N 0.003 120.416 120.400 0.021 0.000 2.117 278 D HA -0.120 4.514 4.640 -0.011 0.000 0.197 278 D C 1.858 178.164 176.300 0.010 0.000 0.987 278 D CA 1.174 55.183 54.000 0.015 0.000 0.829 278 D CB -0.406 40.404 40.800 0.017 0.000 0.961 278 D HN 0.527 nan 8.370 nan 0.000 0.460 279 I N 1.074 121.652 120.570 0.012 0.000 2.286 279 I HA -0.231 3.932 4.170 -0.011 0.000 0.248 279 I C 2.392 178.508 176.117 -0.002 0.000 1.115 279 I CA 0.840 62.142 61.300 0.003 0.000 1.392 279 I CB -0.215 37.784 38.000 -0.002 0.000 1.065 279 I HN -0.074 nan 8.210 nan 0.000 0.418 280 A N 0.878 123.698 122.820 0.001 0.000 2.019 280 A HA -0.204 4.109 4.320 -0.011 0.000 0.219 280 A C 2.216 179.796 177.584 -0.007 0.000 1.164 280 A CA 1.484 53.520 52.037 -0.003 0.000 0.644 280 A CB -0.380 18.621 19.000 0.001 0.000 0.805 280 A HN 0.379 nan 8.150 nan 0.000 0.449 281 K N -2.030 118.367 120.400 -0.006 0.000 2.365 281 K HA 0.108 4.421 4.320 -0.011 0.000 0.197 281 K C 0.141 176.737 176.600 -0.008 0.000 1.042 281 K CA 0.177 56.458 56.287 -0.010 0.000 0.987 281 K CB 0.081 32.577 32.500 -0.007 0.000 0.779 281 K HN 0.247 nan 8.250 nan 0.000 0.484 282 R N 0.000 120.497 120.500 -0.005 0.000 2.786 282 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 282 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 282 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535