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 3kqf_1_F DATA FIRST_RESID 4 DATA SEQUENCE LQNISVDYAT PHVVKISLNR ERQANSLSLA LLEELQNILT QINEEANTRV DATA SEQUENCE VILTGAGEKA FCAGADLKER AGXNEEQVRH AVSXIRTTXE XVEQLPQPVI DATA SEQUENCE AAINGIALGG GTELSLACDF RIAAESASLG LTETTLAIIP GAGGTQRLPR DATA SEQUENCE LIGVGRAKEL IYTGRRISAQ EAKEYGLVEF VVPVHLLEEK AIEIAEKIAS DATA SEQUENCE NGPIAVRLAK EAISNGIQVD LHTGLQXEKQ AYEGVIHTKD RLEGLQAFKE DATA SEQUENCE KRTPXYKGE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.872 176.870 0.003 0.000 1.165 4 L CA 0.000 54.845 54.840 0.008 0.000 0.813 4 L CB 0.000 42.064 42.059 0.008 0.000 0.961 5 Q N 0.118 119.918 119.800 -0.001 0.000 2.387 5 Q HA 0.251 4.591 4.340 -0.000 0.000 0.212 5 Q C 0.975 176.970 176.000 -0.009 0.000 0.925 5 Q CA 0.826 56.627 55.803 -0.004 0.000 0.901 5 Q CB 0.395 29.131 28.738 -0.003 0.000 1.020 5 Q HN 0.426 nan 8.270 nan 0.000 0.545 6 N N -0.266 118.427 118.700 -0.013 0.000 2.254 6 N HA 0.146 4.886 4.740 -0.000 0.000 0.190 6 N C 0.024 175.515 175.510 -0.030 0.000 1.107 6 N CA 0.323 53.361 53.050 -0.021 0.000 0.869 6 N CB 1.700 40.173 38.487 -0.022 0.000 0.983 6 N HN 0.126 nan 8.380 nan 0.000 0.487 7 I N 0.530 121.085 120.570 -0.025 0.000 2.722 7 I HA 0.202 4.371 4.170 -0.000 0.000 0.295 7 I C -0.186 175.919 176.117 -0.020 0.000 1.161 7 I CA -0.780 60.502 61.300 -0.031 0.000 1.032 7 I CB 1.948 39.930 38.000 -0.031 0.000 1.244 7 I HN -0.176 nan 8.210 nan 0.000 0.421 8 S N 4.412 120.097 115.700 -0.025 0.000 2.503 8 S HA 0.884 5.354 4.470 -0.000 0.000 0.301 8 S C -0.841 173.743 174.600 -0.027 0.000 1.087 8 S CA -0.585 57.606 58.200 -0.016 0.000 1.042 8 S CB 2.301 65.493 63.200 -0.014 0.000 1.043 8 S HN 0.295 nan 8.310 nan 0.000 0.489 9 V N 1.988 121.894 119.914 -0.013 0.000 2.680 9 V HA 0.679 4.798 4.120 -0.000 0.000 0.309 9 V C -1.168 174.905 176.094 -0.036 0.000 1.052 9 V CA -0.575 61.695 62.300 -0.050 0.000 0.908 9 V CB 1.962 33.783 31.823 -0.002 0.000 1.001 9 V HN 1.041 nan 8.190 nan 0.000 0.431 10 D N 1.637 121.952 120.400 -0.141 0.000 2.736 10 D HA 0.363 5.002 4.640 -0.000 0.000 0.243 10 D C -0.997 175.199 176.300 -0.173 0.000 1.304 10 D CA -0.317 53.640 54.000 -0.072 0.000 0.934 10 D CB 1.389 42.158 40.800 -0.052 0.000 1.382 10 D HN 0.468 nan 8.370 nan 0.000 0.571 11 Y N 1.979 122.276 120.300 -0.005 0.000 2.681 11 Y HA 0.379 4.929 4.550 -0.000 0.000 0.267 11 Y C 1.773 177.663 175.900 -0.016 0.000 1.166 11 Y CA -0.220 57.874 58.100 -0.009 0.000 1.209 11 Y CB 0.850 39.303 38.460 -0.012 0.000 1.161 11 Y HN 0.561 nan 8.280 nan 0.000 0.534 12 A N -0.582 122.295 122.820 0.095 0.000 2.015 12 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 12 A C 1.264 178.868 177.584 0.034 0.000 1.163 12 A CA 1.120 53.190 52.037 0.055 0.000 0.646 12 A CB -0.482 18.538 19.000 0.033 0.000 0.806 12 A HN 0.204 nan 8.150 nan 0.000 0.448 13 T N 2.520 117.091 114.554 0.028 0.000 2.743 13 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 13 T C -2.673 172.037 174.700 0.017 0.000 0.945 13 T CA -1.008 61.103 62.100 0.019 0.000 1.030 13 T CB 1.157 70.035 68.868 0.016 0.000 0.912 13 T HN 0.050 nan 8.240 nan 0.000 0.483 14 P HA 0.038 nan 4.420 nan 0.000 0.265 14 P C 0.537 177.810 177.300 -0.045 0.000 1.193 14 P CA 0.304 63.333 63.100 -0.119 0.000 0.765 14 P CB 0.156 31.764 31.700 -0.154 0.000 0.823 15 H N -1.873 117.240 119.070 0.072 0.000 3.612 15 H HA -0.143 4.413 4.556 -0.000 0.000 0.212 15 H C -0.158 175.202 175.328 0.055 0.000 1.041 15 H CA 0.681 56.769 56.048 0.068 0.000 1.205 15 H CB -1.965 27.830 29.762 0.056 0.000 1.159 15 H HN 0.171 nan 8.280 nan 0.000 0.323 16 V N 0.816 120.802 119.914 0.121 0.000 2.604 16 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 16 V C -0.025 176.046 176.094 -0.040 0.000 1.043 16 V CA -0.712 61.616 62.300 0.047 0.000 0.888 16 V CB 2.675 34.518 31.823 0.034 0.000 0.995 16 V HN 0.065 nan 8.190 nan 0.000 0.429 17 V N 4.960 124.800 119.914 -0.123 0.000 2.540 17 V HA 0.607 4.726 4.120 -0.000 0.000 0.302 17 V C -0.417 175.539 176.094 -0.230 0.000 1.035 17 V CA -0.600 61.496 62.300 -0.340 0.000 0.873 17 V CB 1.723 33.233 31.823 -0.523 0.000 0.992 17 V HN 0.924 nan 8.190 nan 0.000 0.428 18 K N 6.913 127.173 120.400 -0.233 0.000 2.339 18 K HA 0.592 4.912 4.320 -0.000 0.000 0.264 18 K C -1.225 175.294 176.600 -0.135 0.000 0.986 18 K CA -0.593 55.613 56.287 -0.135 0.000 0.866 18 K CB 1.221 33.670 32.500 -0.085 0.000 1.103 18 K HN 0.729 nan 8.250 nan 0.000 0.441 19 I N 2.910 123.420 120.570 -0.099 0.000 2.336 19 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 19 I C -0.436 175.645 176.117 -0.060 0.000 0.991 19 I CA -0.525 60.725 61.300 -0.082 0.000 1.227 19 I CB 1.986 39.942 38.000 -0.074 0.000 1.366 19 I HN 0.503 nan 8.210 nan 0.000 0.466 20 S N 6.887 122.552 115.700 -0.058 0.000 2.478 20 S HA 0.542 5.012 4.470 -0.000 0.000 0.312 20 S C -0.254 174.299 174.600 -0.078 0.000 1.094 20 S CA -0.706 57.459 58.200 -0.058 0.000 1.081 20 S CB 1.326 64.505 63.200 -0.036 0.000 1.007 20 S HN 0.361 nan 8.310 nan 0.000 0.475 21 L N 3.328 124.477 121.223 -0.123 0.000 2.410 21 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 21 L C 0.511 177.327 176.870 -0.090 0.000 1.144 21 L CA -0.240 54.521 54.840 -0.132 0.000 0.863 21 L CB 0.030 41.960 42.059 -0.216 0.000 1.140 21 L HN 0.557 nan 8.230 nan 0.000 0.463 22 N N 3.517 122.179 118.700 -0.064 0.000 2.813 22 N HA 0.219 4.959 4.740 -0.000 0.000 0.282 22 N C -0.667 174.822 175.510 -0.035 0.000 1.748 22 N CA -0.333 52.692 53.050 -0.043 0.000 0.860 22 N CB 0.378 38.847 38.487 -0.030 0.000 1.204 22 N HN 0.475 nan 8.380 nan 0.000 0.490 23 R N 0.841 121.317 120.500 -0.040 0.000 2.738 23 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 23 R C 0.348 176.632 176.300 -0.025 0.000 1.456 23 R CA -0.189 55.893 56.100 -0.030 0.000 1.612 23 R CB 0.637 30.917 30.300 -0.033 0.000 1.286 23 R HN 0.353 nan 8.270 nan 0.000 0.660 24 E N 1.033 121.221 120.200 -0.019 0.000 2.118 24 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 24 E C 1.818 178.414 176.600 -0.007 0.000 0.992 24 E CA 1.156 57.549 56.400 -0.012 0.000 0.804 24 E CB 0.109 29.805 29.700 -0.006 0.000 0.741 24 E HN 0.291 nan 8.360 nan 0.000 0.458 25 R N 0.876 121.372 120.500 -0.007 0.000 2.120 25 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 25 R C 0.954 177.252 176.300 -0.004 0.000 1.123 25 R CA 1.289 57.387 56.100 -0.004 0.000 0.975 25 R CB 0.176 30.474 30.300 -0.003 0.000 0.866 25 R HN 0.064 nan 8.270 nan 0.000 0.446 26 Q N -0.654 119.141 119.800 -0.008 0.000 2.201 26 Q HA 0.349 4.689 4.340 -0.000 0.000 0.217 26 Q C -0.124 175.869 176.000 -0.011 0.000 0.860 26 Q CA 0.571 56.369 55.803 -0.008 0.000 0.984 26 Q CB 1.401 30.133 28.738 -0.010 0.000 1.095 26 Q HN 0.404 nan 8.270 nan 0.000 0.477 27 A N 0.882 123.696 122.820 -0.010 0.000 2.832 27 A HA -0.301 4.018 4.320 -0.000 0.000 0.280 27 A C 0.075 177.644 177.584 -0.026 0.000 1.464 27 A CA 0.559 52.591 52.037 -0.009 0.000 0.804 27 A CB -2.171 16.830 19.000 0.002 0.000 1.020 27 A HN 0.537 nan 8.150 nan 0.000 0.563 28 N N -1.978 116.697 118.700 -0.041 0.000 2.721 28 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 28 N C 0.273 175.736 175.510 -0.079 0.000 1.072 28 N CA 1.456 54.462 53.050 -0.074 0.000 0.710 28 N CB -2.015 36.404 38.487 -0.113 0.000 0.993 28 N HN 1.801 nan 8.380 nan 0.000 0.547 29 S N -0.697 114.974 115.700 -0.048 0.000 2.593 29 S HA 0.421 4.891 4.470 -0.000 0.000 0.269 29 S C 0.716 175.289 174.600 -0.045 0.000 1.334 29 S CA -0.733 57.444 58.200 -0.039 0.000 1.015 29 S CB 1.300 64.488 63.200 -0.020 0.000 0.912 29 S HN 0.282 nan 8.310 nan 0.000 0.541 30 L N 3.182 124.381 121.223 -0.040 0.000 2.334 30 L HA 0.281 4.621 4.340 -0.000 0.000 0.286 30 L C 0.814 177.669 176.870 -0.025 0.000 1.108 30 L CA -0.478 54.339 54.840 -0.040 0.000 0.875 30 L CB -0.119 41.917 42.059 -0.039 0.000 1.246 30 L HN 0.875 nan 8.230 nan 0.000 0.439 31 S N 2.185 117.872 115.700 -0.022 0.000 2.672 31 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 31 S C 1.201 175.798 174.600 -0.006 0.000 1.207 31 S CA -0.917 57.278 58.200 -0.010 0.000 1.002 31 S CB 1.591 64.786 63.200 -0.008 0.000 0.998 31 S HN 0.519 nan 8.310 nan 0.000 0.542 32 L N 0.926 122.155 121.223 0.009 0.000 2.042 32 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 32 L C 3.062 179.942 176.870 0.016 0.000 1.076 32 L CA 1.731 56.584 54.840 0.021 0.000 0.749 32 L CB -1.137 40.954 42.059 0.053 0.000 0.893 32 L HN 0.943 nan 8.230 nan 0.000 0.432 33 A N 0.079 122.906 122.820 0.011 0.000 1.902 33 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 33 A C 2.314 179.896 177.584 -0.002 0.000 1.181 33 A CA 1.797 53.838 52.037 0.007 0.000 0.623 33 A CB -0.753 18.249 19.000 0.004 0.000 0.818 33 A HN 0.420 nan 8.150 nan 0.000 0.443 34 L N -0.503 120.713 121.223 -0.011 0.000 2.046 34 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 34 L C 2.368 179.224 176.870 -0.023 0.000 1.077 34 L CA 1.391 56.217 54.840 -0.022 0.000 0.747 34 L CB -0.244 41.794 42.059 -0.035 0.000 0.896 34 L HN 0.423 nan 8.230 nan 0.000 0.432 35 L N -0.210 121.000 121.223 -0.021 0.000 2.042 35 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 35 L C 2.589 179.451 176.870 -0.013 0.000 1.076 35 L CA 1.756 56.583 54.840 -0.023 0.000 0.749 35 L CB -0.639 41.403 42.059 -0.028 0.000 0.893 35 L HN 0.412 nan 8.230 nan 0.000 0.432 36 E N 0.314 120.513 120.200 -0.002 0.000 2.077 36 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 36 E C 2.035 178.637 176.600 0.003 0.000 0.989 36 E CA 1.274 57.678 56.400 0.007 0.000 0.800 36 E CB 0.107 29.817 29.700 0.017 0.000 0.746 36 E HN 0.493 nan 8.360 nan 0.000 0.452 37 E N 0.151 120.350 120.200 -0.001 0.000 2.072 37 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 37 E C 2.157 178.755 176.600 -0.005 0.000 0.985 37 E CA 0.801 57.200 56.400 -0.002 0.000 0.801 37 E CB -0.085 29.612 29.700 -0.005 0.000 0.750 37 E HN 0.200 nan 8.360 nan 0.000 0.452 38 L N 1.589 122.803 121.223 -0.014 0.000 2.017 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 38 L C 2.121 178.985 176.870 -0.009 0.000 1.073 38 L CA 1.783 56.612 54.840 -0.018 0.000 0.745 38 L CB -0.505 41.535 42.059 -0.031 0.000 0.894 38 L HN 0.074 nan 8.230 nan 0.000 0.432 39 Q N -0.583 119.212 119.800 -0.007 0.000 2.112 39 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 39 Q C 2.030 178.034 176.000 0.005 0.000 0.987 39 Q CA 1.784 57.586 55.803 -0.002 0.000 0.858 39 Q CB -0.341 28.395 28.738 -0.002 0.000 0.905 39 Q HN 0.631 nan 8.270 nan 0.000 0.420 40 N N 0.767 119.471 118.700 0.008 0.000 2.120 40 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 40 N C 1.999 177.522 175.510 0.021 0.000 1.024 40 N CA 1.485 54.543 53.050 0.014 0.000 0.852 40 N CB -0.177 38.318 38.487 0.014 0.000 1.003 40 N HN 0.348 nan 8.380 nan 0.000 0.424 41 I N -0.609 119.973 120.570 0.020 0.000 2.439 41 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 41 I C 1.979 178.114 176.117 0.030 0.000 1.139 41 I CA 1.110 62.429 61.300 0.032 0.000 1.438 41 I CB -0.765 37.251 38.000 0.026 0.000 1.085 41 I HN -0.043 nan 8.210 nan 0.000 0.427 42 L N 0.491 121.723 121.223 0.015 0.000 2.093 42 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 42 L C 2.545 179.427 176.870 0.020 0.000 1.085 42 L CA 1.768 56.616 54.840 0.013 0.000 0.755 42 L CB -1.167 40.894 42.059 0.004 0.000 0.904 42 L HN 0.301 nan 8.230 nan 0.000 0.435 43 T N -1.001 113.565 114.554 0.020 0.000 2.746 43 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 43 T C 1.826 176.543 174.700 0.028 0.000 1.039 43 T CA 1.655 63.767 62.100 0.020 0.000 1.142 43 T CB -0.149 68.729 68.868 0.017 0.000 0.866 43 T HN 0.381 nan 8.240 nan 0.000 0.444 44 Q N 0.364 120.186 119.800 0.037 0.000 2.050 44 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 44 Q C 2.322 178.360 176.000 0.064 0.000 0.980 44 Q CA 1.422 57.254 55.803 0.049 0.000 0.840 44 Q CB -0.304 28.472 28.738 0.063 0.000 0.898 44 Q HN 0.518 nan 8.270 nan 0.000 0.424 45 I N 1.306 121.921 120.570 0.074 0.000 2.286 45 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 45 I C 2.214 178.365 176.117 0.056 0.000 1.115 45 I CA 1.159 62.508 61.300 0.081 0.000 1.392 45 I CB -0.433 37.603 38.000 0.060 0.000 1.065 45 I HN 0.367 nan 8.210 nan 0.000 0.418 46 N N 1.116 119.840 118.700 0.039 0.000 2.192 46 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 46 N C 1.511 177.040 175.510 0.030 0.000 1.013 46 N CA 1.434 54.502 53.050 0.029 0.000 0.863 46 N CB 0.055 38.555 38.487 0.022 0.000 0.990 46 N HN 0.237 nan 8.380 nan 0.000 0.430 47 E N -0.014 120.206 120.200 0.033 0.000 2.474 47 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 47 E C -0.467 176.154 176.600 0.035 0.000 1.039 47 E CA 0.103 56.520 56.400 0.029 0.000 0.881 47 E CB 0.093 29.807 29.700 0.022 0.000 0.970 47 E HN 0.535 nan 8.360 nan 0.000 0.486 48 E N 0.884 121.115 120.200 0.052 0.000 1.996 48 E HA 0.277 4.627 4.350 -0.000 0.000 0.280 48 E C 0.705 177.344 176.600 0.066 0.000 1.092 48 E CA -0.258 56.181 56.400 0.065 0.000 0.862 48 E CB 1.131 30.895 29.700 0.106 0.000 1.066 48 E HN 0.059 nan 8.360 nan 0.000 0.396 49 A N 3.754 126.607 122.820 0.053 0.000 1.972 49 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 49 A C 1.910 179.541 177.584 0.079 0.000 1.169 49 A CA 1.359 53.427 52.037 0.052 0.000 0.635 49 A CB -0.166 18.858 19.000 0.039 0.000 0.810 49 A HN 0.444 nan 8.150 nan 0.000 0.446 50 N N -0.475 118.289 118.700 0.106 0.000 2.494 50 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 50 N C -0.265 175.394 175.510 0.248 0.000 1.076 50 N CA 0.706 53.867 53.050 0.184 0.000 0.908 50 N CB -0.207 38.369 38.487 0.148 0.000 0.967 50 N HN 0.267 nan 8.380 nan 0.000 0.449 51 T N 0.583 115.241 114.554 0.174 0.000 2.729 51 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 51 T C 1.080 175.850 174.700 0.117 0.000 0.928 51 T CA -0.344 61.859 62.100 0.171 0.000 1.045 51 T CB 1.244 70.211 68.868 0.166 0.000 0.902 51 T HN 0.147 nan 8.240 nan 0.000 0.500 52 R N 1.826 122.397 120.500 0.118 0.000 2.225 52 R HA 0.314 4.653 4.340 -0.000 0.000 0.194 52 R C -0.048 176.281 176.300 0.048 0.000 0.957 52 R CA 0.234 56.369 56.100 0.058 0.000 1.042 52 R CB 0.607 30.918 30.300 0.017 0.000 1.004 52 R HN 0.358 nan 8.270 nan 0.000 0.509 53 V N 0.800 120.746 119.914 0.052 0.000 2.932 53 V HA 0.320 4.440 4.120 -0.000 0.000 0.307 53 V C -0.800 175.293 176.094 -0.003 0.000 1.147 53 V CA -0.948 61.367 62.300 0.026 0.000 0.951 53 V CB 2.727 34.572 31.823 0.036 0.000 1.031 53 V HN -0.259 nan 8.190 nan 0.000 0.426 54 V N 4.568 124.464 119.914 -0.030 0.000 2.555 54 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 54 V C -0.493 175.558 176.094 -0.072 0.000 1.038 54 V CA -0.473 61.794 62.300 -0.055 0.000 0.887 54 V CB 1.984 33.779 31.823 -0.048 0.000 0.991 54 V HN 0.697 nan 8.190 nan 0.000 0.434 55 I N 5.006 125.535 120.570 -0.069 0.000 2.433 55 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 55 I C -1.008 175.090 176.117 -0.032 0.000 1.001 55 I CA -0.701 60.564 61.300 -0.058 0.000 1.119 55 I CB 1.874 39.847 38.000 -0.044 0.000 1.289 55 I HN 0.374 nan 8.210 nan 0.000 0.438 56 L N 6.435 127.665 121.223 0.010 0.000 2.333 56 L HA 0.723 5.063 4.340 -0.000 0.000 0.280 56 L C -0.384 176.600 176.870 0.191 0.000 1.004 56 L CA 0.428 55.304 54.840 0.061 0.000 0.820 56 L CB 1.693 43.800 42.059 0.080 0.000 1.247 56 L HN 0.682 nan 8.230 nan 0.000 0.416 57 T N 2.391 117.018 114.554 0.122 0.000 2.754 57 T HA 0.816 5.166 4.350 -0.000 0.000 0.296 57 T C -0.794 173.896 174.700 -0.017 0.000 1.205 57 T CA -0.127 62.096 62.100 0.206 0.000 1.009 57 T CB 1.402 70.353 68.868 0.137 0.000 1.368 57 T HN 0.842 nan 8.240 nan 0.000 0.509 58 G N 0.476 109.294 108.800 0.030 0.000 2.420 58 G HA2 0.681 4.641 3.960 -0.000 0.000 0.331 58 G HA3 0.681 4.641 3.960 -0.000 0.000 0.331 58 G C -0.402 174.494 174.900 -0.007 0.000 1.168 58 G CA -0.263 44.791 45.100 -0.077 0.000 0.936 58 G HN 0.937 nan 8.290 nan 0.000 0.479 59 A N 0.256 123.059 122.820 -0.028 0.000 2.407 59 A HA 0.802 5.121 4.320 -0.000 0.000 0.248 59 A C 1.154 178.741 177.584 0.005 0.000 1.082 59 A CA 0.961 52.993 52.037 -0.008 0.000 0.785 59 A CB -0.087 18.903 19.000 -0.016 0.000 1.020 59 A HN 2.674 nan 8.150 nan 0.000 0.489 60 G N 0.498 109.307 108.800 0.015 0.000 2.698 60 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.225 60 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.225 60 G C 0.202 175.118 174.900 0.027 0.000 1.345 60 G CA 0.355 45.466 45.100 0.019 0.000 0.871 60 G HN 1.057 nan 8.290 nan 0.000 0.540 61 E N -0.766 119.448 120.200 0.024 0.000 2.562 61 E HA 0.248 4.598 4.350 -0.000 0.000 0.214 61 E C 1.847 178.457 176.600 0.016 0.000 0.979 61 E CA 0.277 56.688 56.400 0.018 0.000 1.002 61 E CB 0.031 29.741 29.700 0.015 0.000 1.048 61 E HN 0.466 nan 8.360 nan 0.000 0.488 62 K N -0.212 120.201 120.400 0.022 0.000 2.313 62 K HA 0.285 4.605 4.320 -0.000 0.000 0.197 62 K C 0.186 176.808 176.600 0.037 0.000 1.061 62 K CA 0.490 56.791 56.287 0.022 0.000 0.980 62 K CB 1.244 33.755 32.500 0.018 0.000 0.888 62 K HN -0.036 nan 8.250 nan 0.000 0.502 63 A N 0.241 123.088 122.820 0.045 0.000 2.455 63 A HA 0.401 4.721 4.320 -0.000 0.000 0.300 63 A C -0.459 177.186 177.584 0.102 0.000 1.040 63 A CA -0.703 51.375 52.037 0.068 0.000 0.697 63 A CB 0.695 19.716 19.000 0.035 0.000 1.265 63 A HN 0.149 nan 8.150 nan 0.000 0.407 64 F N 2.019 121.965 119.950 -0.007 0.000 2.123 64 F HA 0.344 4.871 4.527 -0.000 0.000 0.289 64 F C 0.702 176.497 175.800 -0.008 0.000 1.099 64 F CA 0.928 58.922 58.000 -0.009 0.000 1.234 64 F CB 0.257 39.252 39.000 -0.008 0.000 1.034 64 F HN 0.803 nan 8.300 nan 0.000 0.479 65 C N 0.789 120.097 119.300 0.014 0.000 3.018 65 C HA 0.618 5.078 4.460 -0.000 0.000 0.413 65 C C 0.834 175.848 174.990 0.039 0.000 1.015 65 C CA -0.481 58.481 59.018 -0.093 0.000 1.233 65 C CB -0.006 27.582 27.740 -0.252 0.000 1.630 65 C HN 0.666 nan 8.230 nan 0.000 0.532 66 A N 3.564 126.392 122.820 0.012 0.000 2.235 66 A HA 0.568 4.888 4.320 -0.000 0.000 0.208 66 A C 1.495 179.093 177.584 0.023 0.000 1.172 66 A CA 1.690 53.743 52.037 0.027 0.000 0.786 66 A CB -0.755 18.254 19.000 0.015 0.000 0.804 66 A HN 2.749 nan 8.150 nan 0.000 0.479 67 G N -1.927 106.881 108.800 0.013 0.000 2.447 67 G HA2 0.400 4.360 3.960 -0.000 0.000 0.220 67 G HA3 0.400 4.360 3.960 -0.000 0.000 0.220 67 G C 0.119 175.018 174.900 -0.002 0.000 1.261 67 G CA -0.419 44.689 45.100 0.013 0.000 1.000 67 G HN 1.556 nan 8.290 nan 0.000 0.515 68 A N -0.127 122.693 122.820 0.001 0.000 2.483 68 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 68 A C 0.580 178.163 177.584 -0.002 0.000 1.070 68 A CA 0.951 52.986 52.037 -0.004 0.000 0.770 68 A CB 0.232 19.232 19.000 -0.001 0.000 1.008 68 A HN 1.012 nan 8.150 nan 0.000 0.497 69 D N 2.099 122.497 120.400 -0.005 0.000 2.346 69 D HA 0.118 4.758 4.640 -0.000 0.000 0.260 69 D C 0.892 177.193 176.300 0.002 0.000 1.252 69 D CA 0.139 54.138 54.000 -0.003 0.000 0.895 69 D CB 0.411 41.208 40.800 -0.004 0.000 1.097 69 D HN 0.472 nan 8.370 nan 0.000 0.489 70 L N 3.690 124.915 121.223 0.004 0.000 2.313 70 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 70 L C 2.307 179.181 176.870 0.006 0.000 1.119 70 L CA 0.475 55.319 54.840 0.006 0.000 0.809 70 L CB -0.207 41.856 42.059 0.007 0.000 0.933 70 L HN 0.290 nan 8.230 nan 0.000 0.449 71 K N 0.945 121.348 120.400 0.005 0.000 2.025 71 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 71 K C 2.031 178.635 176.600 0.006 0.000 1.049 71 K CA 1.522 57.812 56.287 0.005 0.000 0.933 71 K CB -0.005 32.498 32.500 0.003 0.000 0.714 71 K HN 0.195 nan 8.250 nan 0.000 0.438 72 E N -0.464 119.740 120.200 0.006 0.000 2.072 72 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 72 E C 2.046 178.653 176.600 0.012 0.000 0.985 72 E CA 0.872 57.277 56.400 0.009 0.000 0.801 72 E CB -0.050 29.656 29.700 0.009 0.000 0.750 72 E HN 0.078 nan 8.360 nan 0.000 0.452 73 R N 0.671 121.178 120.500 0.011 0.000 2.081 73 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 73 R C 1.963 178.270 176.300 0.012 0.000 1.131 73 R CA 1.706 57.813 56.100 0.012 0.000 0.960 73 R CB -0.808 29.499 30.300 0.010 0.000 0.856 73 R HN 0.206 nan 8.270 nan 0.000 0.436 74 A N -0.360 122.465 122.820 0.010 0.000 2.019 74 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 74 A C 1.335 178.924 177.584 0.009 0.000 1.164 74 A CA 1.339 53.382 52.037 0.009 0.000 0.644 74 A CB -0.923 18.081 19.000 0.007 0.000 0.805 74 A HN 0.483 nan 8.150 nan 0.000 0.449 78 E N -0.118 120.090 120.200 0.014 0.000 2.097 78 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 78 E C 0.880 177.494 176.600 0.023 0.000 1.000 78 E CA 1.694 58.104 56.400 0.017 0.000 0.804 78 E CB 0.029 29.737 29.700 0.013 0.000 0.740 78 E HN 0.737 nan 8.360 nan 0.000 0.454 79 E N 0.873 121.086 120.200 0.022 0.000 2.077 79 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 79 E C 2.063 178.691 176.600 0.048 0.000 0.989 79 E CA 1.155 57.571 56.400 0.028 0.000 0.800 79 E CB 0.106 29.814 29.700 0.014 0.000 0.746 79 E HN 0.274 nan 8.360 nan 0.000 0.452 80 Q N -0.180 119.644 119.800 0.041 0.000 2.119 80 Q HA -0.110 4.229 4.340 -0.000 0.000 0.201 80 Q C 2.314 178.364 176.000 0.084 0.000 0.972 80 Q CA 1.378 57.219 55.803 0.064 0.000 0.847 80 Q CB 0.163 28.924 28.738 0.038 0.000 0.903 80 Q HN 0.194 nan 8.270 nan 0.000 0.433 81 V N 1.131 121.076 119.914 0.052 0.000 2.332 81 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 81 V C 2.176 178.294 176.094 0.041 0.000 1.055 81 V CA 1.923 64.246 62.300 0.040 0.000 1.038 81 V CB -0.533 31.305 31.823 0.025 0.000 0.651 81 V HN 0.321 nan 8.190 nan 0.000 0.450 82 R N -0.661 119.868 120.500 0.048 0.000 2.081 82 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 82 R C 2.349 178.681 176.300 0.053 0.000 1.131 82 R CA 1.992 58.118 56.100 0.043 0.000 0.960 82 R CB -0.606 29.721 30.300 0.044 0.000 0.856 82 R HN 0.675 nan 8.270 nan 0.000 0.436 83 H N 0.765 119.837 119.070 0.002 0.000 2.353 83 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 83 H C 1.908 177.237 175.328 0.002 0.000 1.090 83 H CA 1.824 57.873 56.048 0.002 0.000 1.327 83 H CB -0.084 29.678 29.762 0.001 0.000 1.383 83 H HN 0.243 nan 8.280 nan 0.000 0.508 84 A N 0.034 122.841 122.820 -0.022 0.000 1.877 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 84 A C 2.684 180.210 177.584 -0.097 0.000 1.186 84 A CA 1.825 53.822 52.037 -0.067 0.000 0.620 84 A CB -0.999 18.011 19.000 0.016 0.000 0.822 84 A HN 0.340 nan 8.150 nan 0.000 0.443 85 V N 0.120 120.002 119.914 -0.055 0.000 2.407 85 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 85 V C 1.918 177.970 176.094 -0.070 0.000 1.055 85 V CA 1.527 63.800 62.300 -0.045 0.000 1.049 85 V CB -0.939 30.872 31.823 -0.018 0.000 0.662 85 V HN 0.590 nan 8.190 nan 0.000 0.455 89 R N 1.183 121.660 120.500 -0.038 0.000 2.083 89 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 89 R C 1.892 178.178 176.300 -0.023 0.000 1.137 89 R CA 2.295 58.380 56.100 -0.024 0.000 0.951 89 R CB -0.512 29.774 30.300 -0.023 0.000 0.851 89 R HN 0.351 nan 8.270 nan 0.000 0.434 90 T N 0.669 115.203 114.554 -0.033 0.000 2.788 90 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 90 T C 1.082 175.770 174.700 -0.020 0.000 1.044 90 T CA 1.284 63.368 62.100 -0.026 0.000 1.139 90 T CB -0.162 68.686 68.868 -0.034 0.000 0.867 90 T HN 0.333 nan 8.240 nan 0.000 0.454 96 E N 0.670 120.875 120.200 0.007 0.000 2.118 96 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 96 E C 1.724 178.330 176.600 0.010 0.000 0.992 96 E CA 1.830 58.235 56.400 0.010 0.000 0.804 96 E CB 0.015 29.721 29.700 0.011 0.000 0.741 96 E HN 0.643 nan 8.360 nan 0.000 0.458 97 Q N 0.039 119.844 119.800 0.008 0.000 2.403 97 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 97 Q C 0.241 176.247 176.000 0.009 0.000 0.932 97 Q CA -0.250 55.559 55.803 0.009 0.000 0.945 97 Q CB 0.338 29.081 28.738 0.008 0.000 1.045 97 Q HN 0.222 nan 8.270 nan 0.000 0.511 98 L N 2.446 123.674 121.223 0.009 0.000 2.514 98 L HA -0.032 4.308 4.340 -0.000 0.000 0.280 98 L C -1.304 175.573 176.870 0.012 0.000 1.223 98 L CA -1.037 53.809 54.840 0.010 0.000 0.864 98 L CB 0.348 42.412 42.059 0.007 0.000 1.118 98 L HN 0.006 nan 8.230 nan 0.000 0.494 99 P HA -0.124 nan 4.420 nan 0.000 0.220 99 P C -0.234 177.074 177.300 0.015 0.000 1.148 99 P CA 1.053 64.161 63.100 0.013 0.000 0.803 99 P CB 0.235 31.943 31.700 0.014 0.000 0.782 100 Q N 0.185 119.995 119.800 0.016 0.000 2.259 100 Q HA 0.338 4.678 4.340 -0.000 0.000 0.246 100 Q C -2.358 173.650 176.000 0.014 0.000 0.920 100 Q CA -2.179 53.635 55.803 0.018 0.000 0.895 100 Q CB -0.775 27.974 28.738 0.019 0.000 1.220 100 Q HN 0.043 nan 8.270 nan 0.000 0.439 101 P HA -0.021 nan 4.420 nan 0.000 0.266 101 P C -1.113 176.164 177.300 -0.037 0.000 1.195 101 P CA 0.133 63.245 63.100 0.021 0.000 0.768 101 P CB 0.549 32.294 31.700 0.074 0.000 0.838 102 V N 5.385 125.251 119.914 -0.081 0.000 2.409 102 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 102 V C 0.263 176.199 176.094 -0.263 0.000 1.020 102 V CA -0.440 61.788 62.300 -0.119 0.000 0.848 102 V CB 1.413 33.197 31.823 -0.065 0.000 0.990 102 V HN 0.365 nan 8.190 nan 0.000 0.430 103 I N 4.050 124.433 120.570 -0.312 0.000 2.339 103 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 103 I C 0.645 176.630 176.117 -0.219 0.000 0.994 103 I CA -0.446 60.567 61.300 -0.479 0.000 1.191 103 I CB 1.652 39.364 38.000 -0.480 0.000 1.343 103 I HN 0.682 nan 8.210 nan 0.000 0.458 104 A N 5.628 128.335 122.820 -0.187 0.000 2.354 104 A HA 0.691 5.011 4.320 -0.000 0.000 0.281 104 A C 0.263 177.776 177.584 -0.118 0.000 1.174 104 A CA -0.367 51.618 52.037 -0.088 0.000 0.828 104 A CB 0.283 19.198 19.000 -0.142 0.000 1.099 104 A HN 0.810 nan 8.150 nan 0.000 0.516 105 A N 4.117 126.921 122.820 -0.026 0.000 2.412 105 A HA 0.572 4.892 4.320 -0.000 0.000 0.334 105 A C -0.129 177.424 177.584 -0.052 0.000 1.419 105 A CA -0.398 51.625 52.037 -0.022 0.000 0.930 105 A CB -0.330 18.690 19.000 0.033 0.000 1.149 105 A HN 0.747 nan 8.150 nan 0.000 0.515 106 I N 3.935 124.363 120.570 -0.236 0.000 2.278 106 I HA 0.055 4.225 4.170 -0.000 0.000 0.296 106 I C 0.984 177.059 176.117 -0.070 0.000 1.121 106 I CA -0.476 60.606 61.300 -0.362 0.000 1.267 106 I CB 0.337 38.030 38.000 -0.513 0.000 1.447 106 I HN 0.809 nan 8.210 nan 0.000 0.509 107 N N 4.812 123.562 118.700 0.083 0.000 2.422 107 N HA 0.072 4.812 4.740 -0.000 0.000 0.181 107 N C 0.553 176.097 175.510 0.057 0.000 1.080 107 N CA 0.310 53.402 53.050 0.070 0.000 0.893 107 N CB 1.019 39.565 38.487 0.098 0.000 0.973 107 N HN 0.650 nan 8.380 nan 0.000 0.456 108 G N 0.963 109.814 108.800 0.085 0.000 2.604 108 G HA2 0.337 4.297 3.960 -0.000 0.000 0.242 108 G HA3 0.337 4.297 3.960 -0.000 0.000 0.242 108 G C -1.018 173.930 174.900 0.080 0.000 1.208 108 G CA -0.494 44.644 45.100 0.063 0.000 0.912 108 G HN 0.255 nan 8.290 nan 0.000 0.502 109 I N -0.636 119.980 120.570 0.077 0.000 2.710 109 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 109 I C 0.112 176.315 176.117 0.144 0.000 1.181 109 I CA -0.018 61.329 61.300 0.079 0.000 1.430 109 I CB 1.254 39.288 38.000 0.057 0.000 1.367 109 I HN 0.717 nan 8.210 nan 0.000 0.577 110 A N 8.145 131.040 122.820 0.125 0.000 2.702 110 A HA 0.715 5.035 4.320 -0.000 0.000 0.305 110 A C -0.730 176.920 177.584 0.110 0.000 1.213 110 A CA -0.537 51.615 52.037 0.193 0.000 0.745 110 A CB 0.367 19.452 19.000 0.141 0.000 1.161 110 A HN 0.744 nan 8.150 nan 0.000 0.445 111 L N 1.802 123.083 121.223 0.096 0.000 2.346 111 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 111 L C 1.332 178.236 176.870 0.057 0.000 1.007 111 L CA -0.036 54.842 54.840 0.063 0.000 0.818 111 L CB 1.780 43.868 42.059 0.048 0.000 1.284 111 L HN 1.027 nan 8.230 nan 0.000 0.424 112 G N 2.054 110.881 108.800 0.046 0.000 2.634 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.318 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.318 112 G C 0.958 175.884 174.900 0.044 0.000 1.207 112 G CA 0.542 45.665 45.100 0.038 0.000 0.987 112 G HN 1.002 nan 8.290 nan 0.000 0.547 113 G N 0.582 109.403 108.800 0.035 0.000 2.485 113 G HA2 0.138 4.098 3.960 -0.000 0.000 0.221 113 G HA3 0.138 4.098 3.960 -0.000 0.000 0.221 113 G C 1.826 176.762 174.900 0.061 0.000 1.115 113 G CA 2.077 47.198 45.100 0.034 0.000 0.751 113 G HN 1.743 nan 8.290 nan 0.000 0.567 114 G N -0.126 108.726 108.800 0.085 0.000 2.402 114 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 114 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 114 G C 1.796 176.839 174.900 0.238 0.000 1.162 114 G CA 1.590 46.798 45.100 0.180 0.000 0.777 114 G HN 0.371 nan 8.290 nan 0.000 0.539 115 T N 0.697 115.329 114.554 0.130 0.000 2.857 115 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 115 T C 2.209 176.953 174.700 0.073 0.000 1.048 115 T CA 1.357 63.505 62.100 0.079 0.000 1.139 115 T CB -0.112 68.782 68.868 0.045 0.000 0.874 115 T HN 0.447 nan 8.240 nan 0.000 0.455 116 E N 0.588 120.829 120.200 0.069 0.000 2.085 116 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 116 E C 2.112 178.753 176.600 0.068 0.000 0.994 116 E CA 0.854 57.285 56.400 0.052 0.000 0.801 116 E CB -0.237 29.485 29.700 0.037 0.000 0.743 116 E HN 0.219 nan 8.360 nan 0.000 0.453 117 L N 1.243 122.530 121.223 0.106 0.000 2.046 117 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 117 L C 2.437 179.407 176.870 0.167 0.000 1.077 117 L CA 2.279 57.199 54.840 0.132 0.000 0.747 117 L CB -0.722 41.428 42.059 0.152 0.000 0.896 117 L HN 0.102 nan 8.230 nan 0.000 0.432 118 S N -1.102 114.711 115.700 0.188 0.000 2.399 118 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 118 S C 2.052 176.663 174.600 0.019 0.000 1.022 118 S CA 1.493 59.724 58.200 0.051 0.000 0.983 118 S CB -0.974 62.154 63.200 -0.119 0.000 0.803 118 S HN 0.509 nan 8.310 nan 0.000 0.480 119 L N 1.050 122.291 121.223 0.030 0.000 2.201 119 L HA 0.082 4.422 4.340 -0.000 0.000 0.212 119 L C 3.024 179.908 176.870 0.024 0.000 1.105 119 L CA 0.950 55.803 54.840 0.021 0.000 0.775 119 L CB -0.628 41.442 42.059 0.020 0.000 0.913 119 L HN 0.493 nan 8.230 nan 0.000 0.440 120 A N -1.214 121.625 122.820 0.031 0.000 2.168 120 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 120 A C 1.177 178.772 177.584 0.018 0.000 1.152 120 A CA 0.176 52.228 52.037 0.025 0.000 0.716 120 A CB -0.687 18.329 19.000 0.027 0.000 0.794 120 A HN 0.433 nan 8.150 nan 0.000 0.465 121 C N -0.310 118.998 119.300 0.014 0.000 2.520 121 C HA 0.281 4.741 4.460 -0.000 0.000 0.376 121 C C 1.486 176.469 174.990 -0.011 0.000 1.268 121 C CA -0.254 58.754 59.018 -0.017 0.000 2.414 121 C CB 0.496 28.209 27.740 -0.045 0.000 2.521 121 C HN 0.681 nan 8.230 nan 0.000 0.618 122 D N 0.167 120.549 120.400 -0.030 0.000 2.097 122 D HA 0.025 4.664 4.640 -0.000 0.000 0.195 122 D C 0.161 176.573 176.300 0.187 0.000 0.989 122 D CA 1.897 55.936 54.000 0.065 0.000 0.827 122 D CB 0.016 40.874 40.800 0.096 0.000 0.966 122 D HN 0.655 nan 8.370 nan 0.000 0.456 123 F N -2.359 117.605 119.950 0.023 0.000 2.711 123 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 123 F C -1.457 174.356 175.800 0.021 0.000 1.141 123 F CA -1.555 56.454 58.000 0.016 0.000 0.941 123 F CB 1.346 40.365 39.000 0.032 0.000 1.349 123 F HN -0.506 nan 8.300 nan 0.000 0.464 124 R N 1.678 122.309 120.500 0.218 0.000 2.621 124 R HA 0.730 5.070 4.340 -0.000 0.000 0.292 124 R C -1.700 174.711 176.300 0.185 0.000 0.969 124 R CA -0.815 55.328 56.100 0.072 0.000 0.887 124 R CB 2.603 32.890 30.300 -0.021 0.000 1.180 124 R HN 0.899 nan 8.270 nan 0.000 0.450 125 I N 1.642 122.288 120.570 0.126 0.000 2.447 125 I HA 0.692 4.862 4.170 -0.000 0.000 0.287 125 I C -1.212 174.924 176.117 0.031 0.000 1.023 125 I CA -0.477 60.930 61.300 0.179 0.000 1.083 125 I CB 1.438 39.573 38.000 0.225 0.000 1.245 125 I HN 0.797 nan 8.210 nan 0.000 0.434 126 A N 5.827 128.660 122.820 0.021 0.000 2.355 126 A HA 0.887 5.207 4.320 -0.000 0.000 0.324 126 A C -0.341 177.234 177.584 -0.015 0.000 1.117 126 A CA -0.510 51.505 52.037 -0.036 0.000 0.785 126 A CB 1.468 20.430 19.000 -0.063 0.000 1.254 126 A HN 0.919 nan 8.150 nan 0.000 0.453 127 A N 0.449 123.251 122.820 -0.030 0.000 2.407 127 A HA 0.409 4.729 4.320 -0.000 0.000 0.248 127 A C 0.974 178.538 177.584 -0.034 0.000 1.082 127 A CA -0.191 51.827 52.037 -0.031 0.000 0.785 127 A CB 0.063 19.039 19.000 -0.040 0.000 1.020 127 A HN 0.878 nan 8.150 nan 0.000 0.489 128 E N 1.091 121.270 120.200 -0.035 0.000 2.171 128 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 128 E C 2.074 178.652 176.600 -0.038 0.000 0.997 128 E CA 1.871 58.251 56.400 -0.034 0.000 0.810 128 E CB -0.135 29.546 29.700 -0.032 0.000 0.738 128 E HN 0.844 nan 8.360 nan 0.000 0.467 129 S N -0.121 115.553 115.700 -0.043 0.000 2.562 129 S HA 0.246 4.716 4.470 -0.000 0.000 0.221 129 S C 0.983 175.567 174.600 -0.026 0.000 0.975 129 S CA 0.165 58.343 58.200 -0.037 0.000 0.918 129 S CB 0.134 63.306 63.200 -0.047 0.000 0.772 129 S HN 0.221 nan 8.310 nan 0.000 0.531 130 A N 2.095 124.898 122.820 -0.028 0.000 2.406 130 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 130 A C 0.512 178.084 177.584 -0.019 0.000 1.082 130 A CA -0.045 51.980 52.037 -0.021 0.000 0.786 130 A CB 0.193 19.170 19.000 -0.038 0.000 1.029 130 A HN 0.841 nan 8.150 nan 0.000 0.495 131 S N 0.197 115.894 115.700 -0.006 0.000 2.541 131 S HA 0.773 5.243 4.470 -0.000 0.000 0.280 131 S C -0.973 173.631 174.600 0.007 0.000 1.112 131 S CA -0.667 57.532 58.200 -0.001 0.000 0.925 131 S CB 1.044 64.249 63.200 0.008 0.000 1.067 131 S HN 0.554 nan 8.310 nan 0.000 0.479 132 L N 1.071 122.299 121.223 0.008 0.000 2.283 132 L HA 1.048 5.388 4.340 -0.000 0.000 0.259 132 L C 0.514 177.402 176.870 0.031 0.000 1.027 132 L CA -0.023 54.827 54.840 0.016 0.000 0.828 132 L CB 1.868 43.926 42.059 -0.001 0.000 1.380 132 L HN 1.299 nan 8.230 nan 0.000 0.425 133 G N 0.122 108.942 108.800 0.034 0.000 2.358 133 G HA2 0.364 4.324 3.960 -0.000 0.000 0.301 133 G HA3 0.364 4.324 3.960 -0.000 0.000 0.301 133 G C -2.105 172.814 174.900 0.032 0.000 1.539 133 G CA -0.924 44.197 45.100 0.035 0.000 0.893 133 G HN 0.433 nan 8.290 nan 0.000 0.636 134 L N 2.310 123.548 121.223 0.026 0.000 2.335 134 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 134 L C 1.640 178.527 176.870 0.028 0.000 1.037 134 L CA -0.290 54.565 54.840 0.025 0.000 0.895 134 L CB 1.303 43.371 42.059 0.016 0.000 1.266 134 L HN 0.846 nan 8.230 nan 0.000 0.439 135 T N -3.287 111.285 114.554 0.030 0.000 3.148 135 T HA 0.008 4.358 4.350 -0.000 0.000 0.253 135 T C 1.219 175.937 174.700 0.030 0.000 1.134 135 T CA -0.013 62.105 62.100 0.030 0.000 1.051 135 T CB 0.100 68.985 68.868 0.028 0.000 0.959 135 T HN 0.372 nan 8.240 nan 0.000 0.525 136 E N 2.331 122.549 120.200 0.030 0.000 2.086 136 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 136 E C 2.499 179.117 176.600 0.031 0.000 1.012 136 E CA 2.246 58.664 56.400 0.029 0.000 0.812 136 E CB -0.852 28.865 29.700 0.029 0.000 0.743 136 E HN 0.836 nan 8.360 nan 0.000 0.453 137 T N -1.828 112.751 114.554 0.040 0.000 2.881 137 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 137 T C 1.992 176.710 174.700 0.030 0.000 1.068 137 T CA 1.666 63.790 62.100 0.041 0.000 1.131 137 T CB -0.904 68.001 68.868 0.062 0.000 0.871 137 T HN 0.342 nan 8.240 nan 0.000 0.479 138 T N 0.519 115.091 114.554 0.029 0.000 2.962 138 T HA 0.106 4.456 4.350 -0.000 0.000 0.270 138 T C 1.616 176.327 174.700 0.018 0.000 1.088 138 T CA 0.637 62.751 62.100 0.023 0.000 1.127 138 T CB -0.641 68.240 68.868 0.023 0.000 0.883 138 T HN 0.492 nan 8.240 nan 0.000 0.493 139 L N 0.324 121.559 121.223 0.018 0.000 2.700 139 L HA 0.555 4.895 4.340 -0.000 0.000 0.234 139 L C 1.572 178.450 176.870 0.013 0.000 1.156 139 L CA 0.069 54.918 54.840 0.015 0.000 0.946 139 L CB -0.378 41.691 42.059 0.015 0.000 1.216 139 L HN 0.409 nan 8.230 nan 0.000 0.493 140 A N 1.009 123.837 122.820 0.014 0.000 2.905 140 A HA -0.219 4.101 4.320 -0.000 0.000 0.260 140 A C 0.390 177.982 177.584 0.012 0.000 1.398 140 A CA 1.433 53.476 52.037 0.011 0.000 0.840 140 A CB -2.459 16.545 19.000 0.007 0.000 1.059 140 A HN 0.595 nan 8.150 nan 0.000 0.647 141 I N -3.143 117.437 120.570 0.017 0.000 3.445 141 I HA 0.949 5.119 4.170 -0.000 0.000 0.303 141 I C 0.161 176.292 176.117 0.024 0.000 1.129 141 I CA -1.376 59.934 61.300 0.018 0.000 0.989 141 I CB 1.915 39.925 38.000 0.016 0.000 1.314 141 I HN 0.541 nan 8.210 nan 0.000 0.488 142 I N -1.977 118.608 120.570 0.024 0.000 3.002 142 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 142 I C -2.774 173.358 176.117 0.026 0.000 1.087 142 I CA -2.611 58.708 61.300 0.031 0.000 1.017 142 I CB 1.693 39.714 38.000 0.035 0.000 1.226 142 I HN 0.265 nan 8.210 nan 0.000 0.443 143 P HA 0.172 nan 4.420 nan 0.000 0.267 143 P C 0.323 177.633 177.300 0.017 0.000 1.209 143 P CA 0.151 63.264 63.100 0.021 0.000 0.763 143 P CB 0.766 32.478 31.700 0.019 0.000 0.816 144 G N 2.154 110.961 108.800 0.012 0.000 3.377 144 G HA2 0.334 4.294 3.960 -0.000 0.000 0.257 144 G HA3 0.334 4.294 3.960 -0.000 0.000 0.257 144 G C 0.540 175.442 174.900 0.003 0.000 1.038 144 G CA 0.081 45.186 45.100 0.008 0.000 0.809 144 G HN 0.567 nan 8.290 nan 0.000 0.526 145 A N -0.211 122.613 122.820 0.005 0.000 2.749 145 A HA 0.598 4.918 4.320 -0.000 0.000 0.299 145 A C 1.426 179.015 177.584 0.008 0.000 1.105 145 A CA 0.635 52.673 52.037 0.003 0.000 0.987 145 A CB -0.397 18.605 19.000 0.002 0.000 1.180 145 A HN 1.368 nan 8.150 nan 0.000 0.528 146 G N -1.220 107.585 108.800 0.008 0.000 2.194 146 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 146 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 146 G C 1.403 176.308 174.900 0.009 0.000 0.987 146 G CA 0.610 45.715 45.100 0.008 0.000 0.635 146 G HN 1.425 nan 8.290 nan 0.000 0.520 147 G N 0.649 109.455 108.800 0.011 0.000 2.469 147 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.220 147 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.220 147 G C 1.918 176.819 174.900 0.001 0.000 1.136 147 G CA 2.617 47.722 45.100 0.009 0.000 0.759 147 G HN 1.599 nan 8.290 nan 0.000 0.562 148 T N -2.634 111.923 114.554 0.005 0.000 3.072 148 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 148 T C 2.052 176.750 174.700 -0.003 0.000 1.127 148 T CA 1.328 63.429 62.100 0.001 0.000 1.107 148 T CB 0.101 68.978 68.868 0.015 0.000 0.910 148 T HN 0.245 nan 8.240 nan 0.000 0.513 149 Q N 0.822 120.622 119.800 -0.000 0.000 2.481 149 Q HA 0.303 4.643 4.340 -0.000 0.000 0.219 149 Q C 2.533 178.532 176.000 -0.002 0.000 0.920 149 Q CA 0.493 56.296 55.803 -0.001 0.000 0.915 149 Q CB -0.067 28.674 28.738 0.004 0.000 1.057 149 Q HN 0.515 nan 8.270 nan 0.000 0.581 150 R N 0.450 120.950 120.500 0.001 0.000 2.115 150 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 150 R C 2.243 178.541 176.300 -0.003 0.000 1.100 150 R CA 0.525 56.626 56.100 0.002 0.000 0.980 150 R CB -0.186 30.119 30.300 0.008 0.000 0.875 150 R HN 0.056 nan 8.270 nan 0.000 0.445 151 L N 2.001 123.219 121.223 -0.009 0.000 2.005 151 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 151 L C -1.002 175.851 176.870 -0.028 0.000 1.072 151 L CA 1.861 56.691 54.840 -0.017 0.000 0.744 151 L CB -0.844 41.200 42.059 -0.025 0.000 0.895 151 L HN 0.019 nan 8.230 nan 0.000 0.433 152 P HA -0.174 nan 4.420 nan 0.000 0.218 152 P C 1.404 178.688 177.300 -0.027 0.000 1.149 152 P CA 1.501 64.575 63.100 -0.042 0.000 0.817 152 P CB -0.169 31.504 31.700 -0.044 0.000 0.785 153 R N -0.929 119.561 120.500 -0.017 0.000 2.096 153 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 153 R C 2.328 178.623 176.300 -0.009 0.000 1.127 153 R CA 0.955 57.049 56.100 -0.010 0.000 0.968 153 R CB -0.873 29.425 30.300 -0.003 0.000 0.861 153 R HN 0.179 nan 8.270 nan 0.000 0.440 154 L N 0.587 121.805 121.223 -0.009 0.000 2.127 154 L HA 0.066 4.406 4.340 -0.000 0.000 0.203 154 L C 1.752 178.616 176.870 -0.010 0.000 1.080 154 L CA 1.463 56.300 54.840 -0.006 0.000 0.768 154 L CB 0.124 42.183 42.059 -0.000 0.000 0.924 154 L HN 0.195 nan 8.230 nan 0.000 0.444 155 I N -3.363 117.198 120.570 -0.015 0.000 4.154 155 I HA 0.577 4.747 4.170 -0.000 0.000 0.334 155 I C 0.618 176.714 176.117 -0.036 0.000 1.371 155 I CA 0.103 61.394 61.300 -0.016 0.000 1.110 155 I CB -0.129 37.869 38.000 -0.004 0.000 1.085 155 I HN 0.218 nan 8.210 nan 0.000 0.398 156 G N 1.217 109.994 108.800 -0.039 0.000 2.690 156 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 156 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 156 G C -0.092 174.768 174.900 -0.067 0.000 1.277 156 G CA -0.275 44.797 45.100 -0.047 0.000 0.799 156 G HN 0.169 nan 8.290 nan 0.000 0.613 157 V N 1.913 121.790 119.914 -0.062 0.000 2.427 157 V HA 0.142 4.262 4.120 -0.000 0.000 0.248 157 V C 2.741 178.767 176.094 -0.113 0.000 1.051 157 V CA 3.271 65.525 62.300 -0.077 0.000 1.048 157 V CB -0.861 30.932 31.823 -0.051 0.000 0.666 157 V HN 1.905 nan 8.190 nan 0.000 0.456 158 G N -0.167 108.573 108.800 -0.100 0.000 2.459 158 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 158 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 158 G C 1.656 176.452 174.900 -0.174 0.000 1.183 158 G CA 1.048 46.077 45.100 -0.118 0.000 0.776 158 G HN 0.479 nan 8.290 nan 0.000 0.552 159 R N 1.067 121.456 120.500 -0.184 0.000 2.075 159 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 159 R C 2.793 178.946 176.300 -0.244 0.000 1.126 159 R CA 1.739 57.683 56.100 -0.259 0.000 0.963 159 R CB -0.929 29.196 30.300 -0.291 0.000 0.858 159 R HN 0.249 nan 8.270 nan 0.000 0.435 160 A N 0.738 123.443 122.820 -0.193 0.000 1.908 160 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 160 A C 2.002 179.417 177.584 -0.282 0.000 1.181 160 A CA 1.820 53.748 52.037 -0.182 0.000 0.627 160 A CB -0.441 18.480 19.000 -0.131 0.000 0.818 160 A HN 0.386 nan 8.150 nan 0.000 0.445 161 K N -0.635 119.534 120.400 -0.385 0.000 2.026 161 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 161 K C 2.220 178.358 176.600 -0.771 0.000 1.048 161 K CA 1.294 57.104 56.287 -0.795 0.000 0.929 161 K CB -0.182 31.900 32.500 -0.697 0.000 0.713 161 K HN 0.574 nan 8.250 nan 0.000 0.439 162 E N 1.663 121.630 120.200 -0.389 0.000 2.058 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 162 E C 1.994 178.499 176.600 -0.158 0.000 0.997 162 E CA 1.409 57.683 56.400 -0.211 0.000 0.801 162 E CB -0.164 29.431 29.700 -0.174 0.000 0.746 162 E HN 0.272 nan 8.360 nan 0.000 0.450 163 L N 0.302 121.418 121.223 -0.179 0.000 2.056 163 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 163 L C 2.799 179.631 176.870 -0.064 0.000 1.078 163 L CA 0.993 55.774 54.840 -0.100 0.000 0.749 163 L CB -0.337 41.667 42.059 -0.091 0.000 0.901 163 L HN 0.146 nan 8.230 nan 0.000 0.433 164 I N -1.665 118.835 120.570 -0.116 0.000 2.286 164 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 164 I C 2.463 178.635 176.117 0.091 0.000 1.104 164 I CA 1.022 62.300 61.300 -0.038 0.000 1.397 164 I CB -0.283 37.676 38.000 -0.069 0.000 1.072 164 I HN 0.154 nan 8.210 nan 0.000 0.417 165 Y N 1.078 121.369 120.300 -0.015 0.000 2.200 165 Y HA -0.205 4.344 4.550 -0.000 0.000 0.290 165 Y C 3.117 179.012 175.900 -0.008 0.000 1.137 165 Y CA 1.456 59.549 58.100 -0.012 0.000 1.163 165 Y CB -1.776 36.674 38.460 -0.015 0.000 0.988 165 Y HN 0.309 nan 8.280 nan 0.000 0.518 166 T N -3.653 110.987 114.554 0.143 0.000 2.942 166 T HA 0.149 4.499 4.350 -0.000 0.000 0.265 166 T C 1.914 176.648 174.700 0.058 0.000 1.062 166 T CA 0.869 63.017 62.100 0.080 0.000 1.139 166 T CB -0.792 68.105 68.868 0.048 0.000 0.883 166 T HN 0.496 nan 8.240 nan 0.000 0.468 167 G N 2.874 111.705 108.800 0.052 0.000 2.198 167 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 167 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 167 G C 0.096 175.016 174.900 0.033 0.000 1.025 167 G CA 0.288 45.412 45.100 0.040 0.000 0.769 167 G HN 1.090 nan 8.290 nan 0.000 0.507 168 R N -0.637 119.882 120.500 0.032 0.000 2.531 168 R HA 0.647 4.987 4.340 -0.000 0.000 0.273 168 R C 0.161 176.483 176.300 0.037 0.000 1.070 168 R CA -0.720 55.400 56.100 0.033 0.000 1.112 168 R CB 1.046 31.367 30.300 0.035 0.000 1.049 168 R HN 0.261 nan 8.270 nan 0.000 0.508 169 R N 2.154 122.676 120.500 0.037 0.000 2.404 169 R HA 0.404 4.744 4.340 -0.000 0.000 0.291 169 R C 0.051 176.377 176.300 0.044 0.000 1.025 169 R CA -0.583 55.539 56.100 0.037 0.000 0.991 169 R CB 1.031 31.348 30.300 0.029 0.000 1.053 169 R HN 0.705 nan 8.270 nan 0.000 0.479 170 I N -1.874 118.724 120.570 0.046 0.000 2.892 170 I HA 0.503 4.673 4.170 -0.000 0.000 0.306 170 I C 0.148 176.269 176.117 0.007 0.000 1.078 170 I CA -0.994 60.335 61.300 0.047 0.000 1.032 170 I CB 2.268 40.332 38.000 0.107 0.000 1.229 170 I HN 0.573 nan 8.210 nan 0.000 0.435 171 S N 3.310 118.998 115.700 -0.020 0.000 2.645 171 S HA 0.566 5.036 4.470 -0.000 0.000 0.266 171 S C 1.205 175.765 174.600 -0.067 0.000 1.258 171 S CA -0.079 58.097 58.200 -0.039 0.000 0.990 171 S CB 1.573 64.746 63.200 -0.045 0.000 0.967 171 S HN 1.011 nan 8.310 nan 0.000 0.556 172 A N 0.750 123.534 122.820 -0.061 0.000 1.933 172 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 172 A C 2.339 179.864 177.584 -0.098 0.000 1.175 172 A CA 1.298 53.293 52.037 -0.070 0.000 0.628 172 A CB -0.938 18.030 19.000 -0.052 0.000 0.814 172 A HN 0.808 nan 8.150 nan 0.000 0.444 173 Q N -0.258 119.482 119.800 -0.101 0.000 2.079 173 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 173 Q C 1.893 177.760 176.000 -0.221 0.000 0.974 173 Q CA 1.720 57.449 55.803 -0.124 0.000 0.840 173 Q CB -0.352 28.331 28.738 -0.092 0.000 0.898 173 Q HN 0.825 nan 8.270 nan 0.000 0.430 174 E N 0.620 120.658 120.200 -0.270 0.000 2.077 174 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 174 E C 1.951 178.089 176.600 -0.771 0.000 0.989 174 E CA 0.998 57.065 56.400 -0.555 0.000 0.800 174 E CB -0.114 29.366 29.700 -0.366 0.000 0.746 174 E HN 0.332 nan 8.360 nan 0.000 0.452 175 A N 1.581 124.191 122.820 -0.351 0.000 1.940 175 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 175 A C 2.054 179.535 177.584 -0.171 0.000 1.176 175 A CA 1.745 53.673 52.037 -0.182 0.000 0.631 175 A CB -0.401 18.551 19.000 -0.080 0.000 0.814 175 A HN 0.072 nan 8.150 nan 0.000 0.446 176 K N -0.301 119.990 120.400 -0.182 0.000 2.057 176 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 176 K C 1.894 178.405 176.600 -0.148 0.000 1.050 176 K CA 1.551 57.755 56.287 -0.139 0.000 0.935 176 K CB -0.174 32.260 32.500 -0.110 0.000 0.715 176 K HN 0.628 nan 8.250 nan 0.000 0.439 177 E N -0.599 119.461 120.200 -0.234 0.000 2.153 177 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 177 E C 1.489 178.061 176.600 -0.046 0.000 0.988 177 E CA 1.176 57.464 56.400 -0.187 0.000 0.811 177 E CB -0.023 29.511 29.700 -0.277 0.000 0.746 177 E HN 0.412 nan 8.360 nan 0.000 0.466 178 Y N -0.793 119.483 120.300 -0.040 0.000 2.523 178 Y HA 0.243 4.793 4.550 -0.000 0.000 0.279 178 Y C 1.755 177.625 175.900 -0.049 0.000 1.139 178 Y CA 0.353 58.428 58.100 -0.042 0.000 1.296 178 Y CB 0.125 38.561 38.460 -0.040 0.000 1.045 178 Y HN 0.086 nan 8.280 nan 0.000 0.538 179 G N 0.145 108.979 108.800 0.056 0.000 2.141 179 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 179 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 179 G C 0.922 175.822 174.900 0.000 0.000 0.982 179 G CA 0.502 45.602 45.100 -0.000 0.000 0.662 179 G HN 0.386 nan 8.290 nan 0.000 0.527 180 L N 0.591 121.829 121.223 0.025 0.000 2.131 180 L HA 0.482 4.822 4.340 -0.000 0.000 0.206 180 L C 1.435 178.293 176.870 -0.020 0.000 1.087 180 L CA 2.029 56.878 54.840 0.015 0.000 0.767 180 L CB 0.141 42.227 42.059 0.046 0.000 0.917 180 L HN 0.889 nan 8.230 nan 0.000 0.441 181 V N -3.279 116.609 119.914 -0.044 0.000 2.604 181 V HA 0.529 4.649 4.120 -0.000 0.000 0.305 181 V C 0.703 176.733 176.094 -0.107 0.000 1.043 181 V CA -0.632 61.636 62.300 -0.053 0.000 0.888 181 V CB 1.678 33.472 31.823 -0.050 0.000 0.995 181 V HN 0.114 nan 8.190 nan 0.000 0.429 182 E N 3.183 123.295 120.200 -0.147 0.000 2.170 182 E HA 0.294 4.644 4.350 -0.000 0.000 0.191 182 E C -0.523 175.636 176.600 -0.736 0.000 0.981 182 E CA 1.263 57.383 56.400 -0.465 0.000 0.830 182 E CB 0.021 29.377 29.700 -0.573 0.000 0.775 182 E HN 0.753 nan 8.360 nan 0.000 0.470 183 F N -1.162 118.800 119.950 0.020 0.000 2.588 183 F HA 0.503 5.030 4.527 -0.000 0.000 0.310 183 F C -0.674 175.121 175.800 -0.008 0.000 1.082 183 F CA -1.283 56.720 58.000 0.006 0.000 0.929 183 F CB 1.709 40.726 39.000 0.029 0.000 1.254 183 F HN -0.446 nan 8.300 nan 0.000 0.455 184 V N 3.101 123.119 119.914 0.174 0.000 2.638 184 V HA 0.824 4.943 4.120 -0.000 0.000 0.306 184 V C -0.830 175.305 176.094 0.069 0.000 1.052 184 V CA -0.821 61.525 62.300 0.077 0.000 0.885 184 V CB 2.017 33.851 31.823 0.018 0.000 0.999 184 V HN 0.716 nan 8.190 nan 0.000 0.424 185 V N 2.779 122.716 119.914 0.040 0.000 3.130 185 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 185 V C -2.974 173.122 176.094 0.003 0.000 1.158 185 V CA -2.973 59.341 62.300 0.023 0.000 1.029 185 V CB 2.192 34.026 31.823 0.018 0.000 1.057 185 V HN 0.623 nan 8.190 nan 0.000 0.436 186 P HA 0.116 nan 4.420 nan 0.000 0.267 186 P C 0.973 178.249 177.300 -0.041 0.000 1.200 186 P CA 0.330 63.422 63.100 -0.013 0.000 0.772 186 P CB 0.952 32.661 31.700 0.015 0.000 0.855 187 V N 3.448 123.293 119.914 -0.114 0.000 2.317 187 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 187 V C 1.695 177.683 176.094 -0.176 0.000 1.065 187 V CA 2.125 64.312 62.300 -0.188 0.000 1.049 187 V CB -1.102 30.533 31.823 -0.313 0.000 0.651 187 V HN 0.568 nan 8.190 nan 0.000 0.450 188 H N -0.777 118.297 119.070 0.007 0.000 2.555 188 H HA 0.131 4.687 4.556 -0.000 0.000 0.269 188 H C 1.811 177.141 175.328 0.004 0.000 0.988 188 H CA 1.092 57.144 56.048 0.006 0.000 1.178 188 H CB 0.090 29.855 29.762 0.004 0.000 1.373 188 H HN 0.419 nan 8.280 nan 0.000 0.588 189 L N 0.265 121.542 121.223 0.089 0.000 2.640 189 L HA 0.001 4.341 4.340 -0.000 0.000 0.230 189 L C 2.072 178.958 176.870 0.025 0.000 1.123 189 L CA -0.131 54.739 54.840 0.051 0.000 0.900 189 L CB 0.137 42.217 42.059 0.035 0.000 1.146 189 L HN 0.085 nan 8.230 nan 0.000 0.484 190 L N 0.803 122.039 121.223 0.021 0.000 1.989 190 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 190 L C 2.403 179.282 176.870 0.015 0.000 1.071 190 L CA 2.068 56.916 54.840 0.013 0.000 0.749 190 L CB -0.460 41.605 42.059 0.009 0.000 0.890 190 L HN 0.294 nan 8.230 nan 0.000 0.431 191 E N -0.717 119.496 120.200 0.022 0.000 2.077 191 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 191 E C 1.986 178.592 176.600 0.010 0.000 0.989 191 E CA 1.515 57.926 56.400 0.018 0.000 0.800 191 E CB -0.076 29.638 29.700 0.023 0.000 0.746 191 E HN 0.677 nan 8.360 nan 0.000 0.452 192 E N 0.063 120.270 120.200 0.011 0.000 2.077 192 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 192 E C 2.079 178.673 176.600 -0.010 0.000 0.989 192 E CA 0.991 57.394 56.400 0.004 0.000 0.800 192 E CB 0.129 29.833 29.700 0.007 0.000 0.746 192 E HN 0.047 nan 8.360 nan 0.000 0.452 193 K N 0.349 120.739 120.400 -0.017 0.000 2.155 193 K HA 0.009 4.328 4.320 -0.000 0.000 0.203 193 K C 1.982 178.555 176.600 -0.045 0.000 1.052 193 K CA 1.012 57.271 56.287 -0.047 0.000 0.948 193 K CB -0.286 32.177 32.500 -0.062 0.000 0.728 193 K HN 0.097 nan 8.250 nan 0.000 0.448 194 A N 1.209 124.019 122.820 -0.016 0.000 1.929 194 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 194 A C 2.249 179.833 177.584 -0.000 0.000 1.176 194 A CA 0.916 52.952 52.037 -0.002 0.000 0.628 194 A CB -0.456 18.544 19.000 -0.001 0.000 0.816 194 A HN 0.169 nan 8.150 nan 0.000 0.444 195 I N -0.720 119.849 120.570 -0.002 0.000 2.315 195 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 195 I C 2.519 178.641 176.117 0.008 0.000 1.117 195 I CA 1.548 62.850 61.300 0.004 0.000 1.404 195 I CB -0.241 37.761 38.000 0.004 0.000 1.071 195 I HN 0.514 nan 8.210 nan 0.000 0.419 196 E N 1.570 121.768 120.200 -0.005 0.000 2.051 196 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 196 E C 2.327 178.925 176.600 -0.004 0.000 0.991 196 E CA 1.373 57.767 56.400 -0.009 0.000 0.799 196 E CB 0.018 29.699 29.700 -0.031 0.000 0.748 196 E HN 0.444 nan 8.360 nan 0.000 0.449 197 I N 0.864 121.429 120.570 -0.008 0.000 2.252 197 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 197 I C 2.606 178.773 176.117 0.084 0.000 1.102 197 I CA 0.946 62.263 61.300 0.029 0.000 1.385 197 I CB -0.356 37.678 38.000 0.058 0.000 1.064 197 I HN 0.177 nan 8.210 nan 0.000 0.414 198 A N 0.511 123.373 122.820 0.070 0.000 1.908 198 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 198 A C 2.221 179.845 177.584 0.066 0.000 1.181 198 A CA 1.814 53.891 52.037 0.066 0.000 0.627 198 A CB -0.621 18.399 19.000 0.033 0.000 0.818 198 A HN 0.453 nan 8.150 nan 0.000 0.445 199 E N -0.730 119.503 120.200 0.054 0.000 2.110 199 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 199 E C 2.082 178.717 176.600 0.058 0.000 0.988 199 E CA 1.357 57.793 56.400 0.059 0.000 0.804 199 E CB -0.089 29.639 29.700 0.047 0.000 0.745 199 E HN 0.515 nan 8.360 nan 0.000 0.458 200 K N 1.566 121.996 120.400 0.050 0.000 2.026 200 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 200 K C 1.774 178.411 176.600 0.062 0.000 1.048 200 K CA 1.237 57.553 56.287 0.048 0.000 0.929 200 K CB -0.370 32.150 32.500 0.034 0.000 0.713 200 K HN 0.079 nan 8.250 nan 0.000 0.439 201 I N 0.528 121.143 120.570 0.075 0.000 2.226 201 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 201 I C 2.212 178.365 176.117 0.059 0.000 1.100 201 I CA 1.202 62.549 61.300 0.078 0.000 1.374 201 I CB -0.408 37.660 38.000 0.113 0.000 1.057 201 I HN 0.249 nan 8.210 nan 0.000 0.413 202 A N -0.116 122.740 122.820 0.059 0.000 2.070 202 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 202 A C 2.391 179.989 177.584 0.023 0.000 1.159 202 A CA 1.886 53.945 52.037 0.036 0.000 0.656 202 A CB -0.529 18.522 19.000 0.084 0.000 0.800 202 A HN 0.397 nan 8.150 nan 0.000 0.453 203 S N 0.390 116.127 115.700 0.062 0.000 2.489 203 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 203 S C 0.747 175.452 174.600 0.175 0.000 0.995 203 S CA -0.003 58.250 58.200 0.088 0.000 0.934 203 S CB -0.245 62.999 63.200 0.073 0.000 0.771 203 S HN 0.622 nan 8.310 nan 0.000 0.522 204 N N 1.320 120.099 118.700 0.131 0.000 2.408 204 N HA 0.316 5.056 4.740 -0.000 0.000 0.260 204 N C 0.308 175.817 175.510 -0.002 0.000 1.242 204 N CA -0.058 53.065 53.050 0.121 0.000 0.959 204 N CB 0.072 38.584 38.487 0.041 0.000 1.201 204 N HN 0.182 nan 8.380 nan 0.000 0.511 205 G N 0.765 109.359 108.800 -0.342 0.000 2.307 205 G HA2 0.139 4.099 3.960 -0.000 0.000 0.271 205 G HA3 0.139 4.099 3.960 -0.000 0.000 0.271 205 G C -1.536 173.231 174.900 -0.222 0.000 1.191 205 G CA -0.707 44.078 45.100 -0.525 0.000 1.024 205 G HN 0.383 nan 8.290 nan 0.000 0.441 206 P HA -0.126 nan 4.420 nan 0.000 0.217 206 P C 1.998 179.251 177.300 -0.078 0.000 1.150 206 P CA 0.644 63.693 63.100 -0.084 0.000 0.832 206 P CB 0.273 31.931 31.700 -0.069 0.000 0.787 207 I N -0.676 119.836 120.570 -0.096 0.000 2.226 207 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 207 I C 2.338 178.397 176.117 -0.097 0.000 1.100 207 I CA 1.475 62.726 61.300 -0.083 0.000 1.374 207 I CB -0.849 37.101 38.000 -0.084 0.000 1.057 207 I HN -0.082 nan 8.210 nan 0.000 0.413 208 A N 0.575 123.312 122.820 -0.139 0.000 1.902 208 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 208 A C 2.431 179.963 177.584 -0.085 0.000 1.181 208 A CA 1.601 53.555 52.037 -0.138 0.000 0.623 208 A CB -0.930 17.955 19.000 -0.191 0.000 0.818 208 A HN 0.232 nan 8.150 nan 0.000 0.443 209 V N 0.145 120.015 119.914 -0.073 0.000 2.343 209 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 209 V C 2.653 178.739 176.094 -0.014 0.000 1.051 209 V CA 2.255 64.537 62.300 -0.030 0.000 1.036 209 V CB -0.836 30.978 31.823 -0.016 0.000 0.654 209 V HN 0.520 nan 8.190 nan 0.000 0.451 210 R N -0.439 120.048 120.500 -0.022 0.000 2.075 210 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 210 R C 2.301 178.594 176.300 -0.011 0.000 1.126 210 R CA 1.285 57.379 56.100 -0.010 0.000 0.963 210 R CB -0.415 29.878 30.300 -0.012 0.000 0.858 210 R HN 0.410 nan 8.270 nan 0.000 0.435 211 L N 0.196 121.404 121.223 -0.025 0.000 2.093 211 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 211 L C 2.675 179.540 176.870 -0.008 0.000 1.085 211 L CA 1.110 55.937 54.840 -0.022 0.000 0.755 211 L CB -0.511 41.522 42.059 -0.044 0.000 0.904 211 L HN 0.231 nan 8.230 nan 0.000 0.435 212 A N 0.166 122.981 122.820 -0.009 0.000 1.902 212 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 212 A C 2.378 179.972 177.584 0.016 0.000 1.181 212 A CA 1.990 54.030 52.037 0.006 0.000 0.623 212 A CB -0.450 18.553 19.000 0.005 0.000 0.818 212 A HN 0.334 nan 8.150 nan 0.000 0.443 213 K N -0.471 119.941 120.400 0.019 0.000 2.063 213 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 213 K C 1.916 178.528 176.600 0.021 0.000 1.048 213 K CA 1.667 57.970 56.287 0.028 0.000 0.928 213 K CB -0.126 32.392 32.500 0.030 0.000 0.713 213 K HN 0.425 nan 8.250 nan 0.000 0.442 214 E N 0.255 120.463 120.200 0.014 0.000 2.051 214 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 214 E C 2.033 178.641 176.600 0.012 0.000 0.991 214 E CA 1.254 57.660 56.400 0.011 0.000 0.799 214 E CB -0.302 29.402 29.700 0.007 0.000 0.748 214 E HN 0.457 nan 8.360 nan 0.000 0.449 215 A N 1.265 124.093 122.820 0.012 0.000 1.877 215 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 215 A C 2.344 179.936 177.584 0.012 0.000 1.186 215 A CA 1.303 53.347 52.037 0.013 0.000 0.620 215 A CB -0.694 18.317 19.000 0.019 0.000 0.822 215 A HN 0.161 nan 8.150 nan 0.000 0.443 216 I N -0.311 120.268 120.570 0.015 0.000 2.163 216 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 216 I C 2.700 178.826 176.117 0.016 0.000 1.081 216 I CA 1.564 62.874 61.300 0.016 0.000 1.353 216 I CB -0.350 37.663 38.000 0.022 0.000 1.054 216 I HN 0.229 nan 8.210 nan 0.000 0.407 217 S N 0.787 116.499 115.700 0.019 0.000 2.382 217 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 217 S C 1.737 176.345 174.600 0.013 0.000 1.027 217 S CA 1.207 59.418 58.200 0.018 0.000 0.991 217 S CB -0.315 62.897 63.200 0.020 0.000 0.823 217 S HN 0.438 nan 8.310 nan 0.000 0.469 218 N N 1.105 119.812 118.700 0.011 0.000 2.251 218 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 218 N C 1.993 177.507 175.510 0.007 0.000 1.019 218 N CA 1.057 54.112 53.050 0.009 0.000 0.862 218 N CB -0.674 37.818 38.487 0.008 0.000 0.992 218 N HN 0.457 nan 8.380 nan 0.000 0.429 219 G N 1.357 110.161 108.800 0.006 0.000 2.432 219 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 219 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 219 G C 1.474 176.377 174.900 0.005 0.000 1.135 219 G CA 0.184 45.285 45.100 0.003 0.000 0.767 219 G HN 0.218 nan 8.290 nan 0.000 0.550 220 I N 0.427 121.001 120.570 0.006 0.000 2.916 220 I HA -0.034 4.136 4.170 -0.000 0.000 0.267 220 I C 2.033 178.154 176.117 0.007 0.000 1.263 220 I CA 0.689 61.993 61.300 0.006 0.000 1.471 220 I CB 0.071 38.075 38.000 0.007 0.000 1.089 220 I HN 0.089 nan 8.210 nan 0.000 0.468 221 Q N 0.003 119.808 119.800 0.008 0.000 2.451 221 Q HA 0.181 4.521 4.340 -0.000 0.000 0.206 221 Q C 0.640 176.646 176.000 0.009 0.000 0.947 221 Q CA 0.509 56.317 55.803 0.008 0.000 0.937 221 Q CB -0.315 28.428 28.738 0.008 0.000 1.025 221 Q HN 0.477 nan 8.270 nan 0.000 0.511 222 V N -2.534 117.387 119.914 0.011 0.000 3.139 222 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 222 V C -0.252 175.853 176.094 0.019 0.000 1.260 222 V CA -1.323 60.985 62.300 0.015 0.000 1.064 222 V CB 1.320 33.152 31.823 0.016 0.000 1.160 222 V HN 0.119 nan 8.190 nan 0.000 0.470 223 D N 0.293 120.710 120.400 0.028 0.000 2.382 223 D HA 0.004 4.644 4.640 -0.000 0.000 0.240 223 D C 1.084 177.410 176.300 0.043 0.000 1.146 223 D CA -0.244 53.778 54.000 0.038 0.000 0.897 223 D CB 1.696 42.527 40.800 0.052 0.000 1.197 223 D HN 0.604 nan 8.370 nan 0.000 0.432 224 L N 1.928 123.177 121.223 0.043 0.000 2.013 224 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 224 L C 2.416 179.313 176.870 0.043 0.000 1.073 224 L CA 2.171 57.033 54.840 0.036 0.000 0.753 224 L CB -1.302 40.778 42.059 0.036 0.000 0.890 224 L HN 0.751 nan 8.230 nan 0.000 0.432 225 H N -1.248 117.820 119.070 -0.004 0.000 2.319 225 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 225 H C 1.985 177.311 175.328 -0.002 0.000 1.092 225 H CA 2.494 58.539 56.048 -0.004 0.000 1.302 225 H CB -0.252 29.508 29.762 -0.004 0.000 1.373 225 H HN 0.411 nan 8.280 nan 0.000 0.497 226 T N -0.815 113.753 114.554 0.024 0.000 2.777 226 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 226 T C 2.200 176.864 174.700 -0.061 0.000 1.040 226 T CA 1.087 63.171 62.100 -0.027 0.000 1.141 226 T CB -0.850 68.040 68.868 0.036 0.000 0.868 226 T HN 0.623 nan 8.240 nan 0.000 0.444 227 G N 1.549 110.329 108.800 -0.034 0.000 2.440 227 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 227 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 227 G C 1.475 176.344 174.900 -0.053 0.000 1.154 227 G CA 0.502 45.584 45.100 -0.030 0.000 0.767 227 G HN 0.445 nan 8.290 nan 0.000 0.552 228 L N 0.145 121.316 121.223 -0.087 0.000 2.131 228 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 228 L C 1.838 178.636 176.870 -0.119 0.000 1.092 228 L CA 0.413 55.191 54.840 -0.103 0.000 0.759 228 L CB -0.396 41.586 42.059 -0.128 0.000 0.903 228 L HN 0.241 nan 8.230 nan 0.000 0.435 232 K N 0.999 121.402 120.400 0.005 0.000 2.063 232 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 232 K C 2.060 178.696 176.600 0.060 0.000 1.048 232 K CA 2.072 58.366 56.287 0.012 0.000 0.928 232 K CB 0.019 32.500 32.500 -0.032 0.000 0.713 232 K HN -0.028 nan 8.250 nan 0.000 0.442 233 Q N 0.286 120.109 119.800 0.037 0.000 2.172 233 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 233 Q C 1.686 177.719 176.000 0.054 0.000 0.964 233 Q CA 1.607 57.436 55.803 0.043 0.000 0.855 233 Q CB -0.194 28.557 28.738 0.021 0.000 0.918 233 Q HN 0.413 nan 8.270 nan 0.000 0.444 234 A N -0.721 122.131 122.820 0.053 0.000 1.902 234 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 234 A C 1.983 179.598 177.584 0.052 0.000 1.181 234 A CA 1.432 53.494 52.037 0.041 0.000 0.623 234 A CB -1.058 17.963 19.000 0.034 0.000 0.818 234 A HN 0.584 nan 8.150 nan 0.000 0.443 235 Y N 0.778 121.068 120.300 -0.018 0.000 2.207 235 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 235 Y C 2.387 178.279 175.900 -0.013 0.000 1.156 235 Y CA 2.014 60.101 58.100 -0.022 0.000 1.182 235 Y CB 0.018 38.461 38.460 -0.027 0.000 0.979 235 Y HN 0.342 nan 8.280 nan 0.000 0.521 236 E N -0.306 119.995 120.200 0.168 0.000 2.187 236 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 236 E C 2.354 178.977 176.600 0.039 0.000 1.004 236 E CA 1.190 57.657 56.400 0.111 0.000 0.813 236 E CB -0.773 28.987 29.700 0.101 0.000 0.736 236 E HN 0.656 nan 8.360 nan 0.000 0.468 237 G N 1.054 109.852 108.800 -0.004 0.000 2.470 237 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 237 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 237 G C 1.687 176.541 174.900 -0.078 0.000 1.121 237 G CA 1.131 46.216 45.100 -0.026 0.000 0.766 237 G HN 0.329 nan 8.290 nan 0.000 0.553 238 V N -2.057 117.741 119.914 -0.192 0.000 3.506 238 V HA 0.299 4.419 4.120 -0.000 0.000 0.263 238 V C 2.342 178.310 176.094 -0.210 0.000 1.203 238 V CA 0.149 62.304 62.300 -0.242 0.000 1.133 238 V CB -0.253 31.334 31.823 -0.393 0.000 0.802 238 V HN 0.305 nan 8.190 nan 0.000 0.459 239 I N 0.918 121.385 120.570 -0.173 0.000 2.179 239 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 239 I C 1.346 177.336 176.117 -0.212 0.000 1.088 239 I CA 1.721 62.916 61.300 -0.175 0.000 1.357 239 I CB -0.390 37.522 38.000 -0.147 0.000 1.051 239 I HN 0.410 nan 8.210 nan 0.000 0.409 240 H N 0.565 119.609 119.070 -0.044 0.000 2.638 240 H HA 0.176 4.732 4.556 -0.000 0.000 0.232 240 H C -0.067 175.241 175.328 -0.035 0.000 1.756 240 H CA -0.161 55.871 56.048 -0.028 0.000 1.234 240 H CB -0.282 29.470 29.762 -0.018 0.000 1.616 240 H HN 0.190 nan 8.280 nan 0.000 0.510 241 T N -2.965 111.601 114.554 0.019 0.000 2.876 241 T HA 0.267 4.617 4.350 -0.000 0.000 0.289 241 T C 0.954 175.657 174.700 0.005 0.000 1.014 241 T CA -1.172 60.931 62.100 0.004 0.000 0.986 241 T CB 2.113 70.957 68.868 -0.040 0.000 1.021 241 T HN 0.236 nan 8.240 nan 0.000 0.458 242 K N 0.990 121.405 120.400 0.024 0.000 2.147 242 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 242 K C 1.259 177.895 176.600 0.060 0.000 1.049 242 K CA 1.322 57.632 56.287 0.038 0.000 0.936 242 K CB -0.079 32.447 32.500 0.044 0.000 0.722 242 K HN 0.583 nan 8.250 nan 0.000 0.446 243 D N 0.668 121.101 120.400 0.056 0.000 2.123 243 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 243 D C 1.852 178.194 176.300 0.070 0.000 0.992 243 D CA 0.998 55.063 54.000 0.108 0.000 0.833 243 D CB -0.092 40.687 40.800 -0.036 0.000 0.954 243 D HN 0.154 nan 8.370 nan 0.000 0.455 244 R N 0.429 120.912 120.500 -0.029 0.000 2.091 244 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 244 R C 2.424 178.742 176.300 0.030 0.000 1.136 244 R CA 0.883 56.960 56.100 -0.039 0.000 0.959 244 R CB -0.301 29.945 30.300 -0.090 0.000 0.856 244 R HN 0.190 nan 8.270 nan 0.000 0.437 245 L N 0.413 121.657 121.223 0.035 0.000 2.046 245 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 245 L C 2.569 179.490 176.870 0.084 0.000 1.077 245 L CA 1.545 56.414 54.840 0.048 0.000 0.747 245 L CB -0.548 41.532 42.059 0.035 0.000 0.896 245 L HN 0.279 nan 8.230 nan 0.000 0.432 246 E N 0.856 121.129 120.200 0.122 0.000 2.110 246 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 246 E C 2.101 178.802 176.600 0.167 0.000 0.988 246 E CA 1.468 57.947 56.400 0.130 0.000 0.804 246 E CB -0.384 29.404 29.700 0.146 0.000 0.745 246 E HN 0.318 nan 8.360 nan 0.000 0.458 247 G N 0.803 109.772 108.800 0.282 0.000 2.446 247 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 247 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 247 G C 1.623 176.635 174.900 0.186 0.000 1.168 247 G CA 1.045 46.312 45.100 0.278 0.000 0.771 247 G HN 0.325 nan 8.290 nan 0.000 0.551 248 L N -0.265 121.039 121.223 0.135 0.000 2.093 248 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 248 L C 2.926 179.911 176.870 0.192 0.000 1.085 248 L CA 1.225 56.148 54.840 0.139 0.000 0.755 248 L CB -0.297 41.800 42.059 0.063 0.000 0.904 248 L HN 0.238 nan 8.230 nan 0.000 0.435 249 Q N 0.295 120.171 119.800 0.127 0.000 2.079 249 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 249 Q C 2.210 178.259 176.000 0.083 0.000 0.974 249 Q CA 2.006 57.865 55.803 0.094 0.000 0.840 249 Q CB -0.230 28.543 28.738 0.058 0.000 0.898 249 Q HN 0.424 nan 8.270 nan 0.000 0.430 250 A N -0.435 122.434 122.820 0.082 0.000 1.933 250 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 250 A C 1.988 179.617 177.584 0.074 0.000 1.175 250 A CA 1.303 53.368 52.037 0.046 0.000 0.628 250 A CB -0.967 18.042 19.000 0.014 0.000 0.814 250 A HN 0.581 nan 8.150 nan 0.000 0.444 251 F N 0.778 120.737 119.950 0.015 0.000 2.102 251 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 251 F C 2.180 177.986 175.800 0.010 0.000 1.105 251 F CA 2.314 60.324 58.000 0.016 0.000 1.239 251 F CB -0.166 38.849 39.000 0.025 0.000 0.991 251 F HN 0.206 nan 8.300 nan 0.000 0.474 252 K N 0.368 120.816 120.400 0.079 0.000 2.057 252 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 252 K C 1.693 178.234 176.600 -0.099 0.000 1.049 252 K CA 1.929 58.203 56.287 -0.022 0.000 0.931 252 K CB -0.296 32.266 32.500 0.104 0.000 0.714 252 K HN 0.399 nan 8.250 nan 0.000 0.440 253 E N 0.661 120.828 120.200 -0.054 0.000 2.502 253 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 253 E C -0.768 175.781 176.600 -0.085 0.000 1.062 253 E CA 0.055 56.421 56.400 -0.057 0.000 0.867 253 E CB 0.199 29.883 29.700 -0.028 0.000 0.888 253 E HN 0.198 nan 8.360 nan 0.000 0.510 254 K N 1.021 121.339 120.400 -0.136 0.000 3.653 254 K HA -0.253 4.067 4.320 -0.000 0.000 0.275 254 K C -0.347 176.206 176.600 -0.078 0.000 0.962 254 K CA 0.637 56.841 56.287 -0.138 0.000 0.773 254 K CB -1.497 30.919 32.500 -0.141 0.000 1.463 254 K HN 0.307 nan 8.250 nan 0.000 0.450 255 R N -2.478 117.988 120.500 -0.056 0.000 2.766 255 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 255 R C -1.007 175.271 176.300 -0.037 0.000 1.035 255 R CA -1.165 54.910 56.100 -0.043 0.000 0.911 255 R CB 0.708 30.983 30.300 -0.042 0.000 1.243 255 R HN -0.084 nan 8.270 nan 0.000 0.460 256 T N 3.261 117.789 114.554 -0.044 0.000 2.834 256 T HA 0.239 4.588 4.350 -0.000 0.000 0.298 256 T C -1.804 172.829 174.700 -0.111 0.000 0.966 256 T CA -0.682 61.384 62.100 -0.057 0.000 1.141 256 T CB 0.583 69.421 68.868 -0.050 0.000 0.905 256 T HN 0.423 nan 8.240 nan 0.000 0.535 260 K N 0.611 121.101 120.400 0.150 0.000 2.402 260 K HA 0.358 4.678 4.320 -0.000 0.000 0.203 260 K C 0.812 177.441 176.600 0.047 0.000 1.077 260 K CA 0.571 56.904 56.287 0.076 0.000 1.051 260 K CB 1.270 33.810 32.500 0.067 0.000 0.907 260 K HN 1.059 nan 8.250 nan 0.000 0.554 261 G N 3.237 112.058 108.800 0.036 0.000 2.291 261 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.271 261 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.271 261 G C -0.264 174.640 174.900 0.008 0.000 1.099 261 G CA 0.864 45.965 45.100 0.002 0.000 0.919 261 G HN 0.465 nan 8.290 nan 0.000 0.496 262 E N 0.000 120.208 120.200 0.014 0.000 2.725 262 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 262 E CA 0.000 56.409 56.400 0.015 0.000 0.976 262 E CB 0.000 29.715 29.700 0.024 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440