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_A 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 0.000 176.870 176.870 0.001 0.000 1.165 4 L CA 0.000 54.843 54.840 0.005 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 Q N 0.467 120.265 119.800 -0.003 0.000 2.402 5 Q HA 0.220 4.562 4.340 0.004 0.000 0.231 5 Q C 0.850 176.844 176.000 -0.010 0.000 0.888 5 Q CA 0.216 56.016 55.803 -0.005 0.000 0.938 5 Q CB 0.873 29.609 28.738 -0.003 0.000 1.086 5 Q HN 0.591 nan 8.270 nan 0.000 0.543 6 N N -0.161 118.530 118.700 -0.014 0.000 2.282 6 N HA 0.223 4.966 4.740 0.004 0.000 0.185 6 N C 0.037 175.528 175.510 -0.032 0.000 1.099 6 N CA 0.515 53.552 53.050 -0.022 0.000 0.878 6 N CB 1.610 40.084 38.487 -0.022 0.000 0.993 6 N HN 0.131 nan 8.380 nan 0.000 0.481 7 I N -0.013 120.540 120.570 -0.027 0.000 2.865 7 I HA 0.235 4.407 4.170 0.004 0.000 0.302 7 I C -0.659 175.444 176.117 -0.024 0.000 1.140 7 I CA -0.563 60.716 61.300 -0.034 0.000 1.021 7 I CB 2.475 40.453 38.000 -0.036 0.000 1.233 7 I HN -0.284 nan 8.210 nan 0.000 0.427 8 S N 2.855 118.537 115.700 -0.030 0.000 2.482 8 S HA 0.683 5.155 4.470 0.004 0.000 0.303 8 S C -0.751 173.831 174.600 -0.031 0.000 1.091 8 S CA -0.620 57.568 58.200 -0.020 0.000 1.057 8 S CB 2.289 65.478 63.200 -0.020 0.000 1.031 8 S HN 0.271 nan 8.310 nan 0.000 0.485 9 V N 2.658 122.562 119.914 -0.018 0.000 2.487 9 V HA 0.515 4.637 4.120 0.004 0.000 0.298 9 V C -1.012 175.059 176.094 -0.039 0.000 1.028 9 V CA -0.663 61.605 62.300 -0.054 0.000 0.860 9 V CB 1.900 33.717 31.823 -0.010 0.000 0.991 9 V HN 0.850 nan 8.190 nan 0.000 0.427 10 D N 2.615 122.940 120.400 -0.124 0.000 2.593 10 D HA 0.396 5.039 4.640 0.004 0.000 0.251 10 D C -0.722 175.490 176.300 -0.147 0.000 1.140 10 D CA -0.354 53.611 54.000 -0.058 0.000 0.855 10 D CB 1.440 42.221 40.800 -0.033 0.000 1.267 10 D HN 0.468 nan 8.370 nan 0.000 0.532 11 Y N 2.278 122.572 120.300 -0.009 0.000 2.708 11 Y HA 0.361 4.913 4.550 0.005 0.000 0.287 11 Y C 1.783 177.672 175.900 -0.019 0.000 1.145 11 Y CA -0.229 57.864 58.100 -0.013 0.000 1.249 11 Y CB 0.464 38.915 38.460 -0.015 0.000 1.152 11 Y HN 0.570 nan 8.280 nan 0.000 0.532 12 A N -0.479 122.393 122.820 0.088 0.000 1.883 12 A HA -0.125 4.197 4.320 0.004 0.000 0.217 12 A C 1.371 178.975 177.584 0.033 0.000 1.186 12 A CA 1.506 53.573 52.037 0.051 0.000 0.624 12 A CB -0.728 18.288 19.000 0.026 0.000 0.822 12 A HN 0.248 nan 8.150 nan 0.000 0.444 13 T N 2.321 116.889 114.554 0.024 0.000 2.749 13 T HA 0.445 4.798 4.350 0.004 0.000 0.295 13 T C -2.631 172.077 174.700 0.014 0.000 0.936 13 T CA -0.997 61.112 62.100 0.015 0.000 1.060 13 T CB 1.078 69.953 68.868 0.011 0.000 0.904 13 T HN 0.079 nan 8.240 nan 0.000 0.500 14 P HA 0.066 nan 4.420 nan 0.000 0.262 14 P C 0.219 177.463 177.300 -0.094 0.000 1.182 14 P CA 0.418 63.432 63.100 -0.143 0.000 0.761 14 P CB 0.023 31.600 31.700 -0.205 0.000 0.795 15 H N -1.687 117.427 119.070 0.074 0.000 3.631 15 H HA -0.153 4.406 4.556 0.004 0.000 0.202 15 H C -0.210 175.152 175.328 0.056 0.000 1.029 15 H CA 0.453 56.542 56.048 0.069 0.000 1.208 15 H CB -1.860 27.935 29.762 0.055 0.000 1.124 15 H HN 0.127 nan 8.280 nan 0.000 0.329 16 V N 0.824 120.810 119.914 0.119 0.000 2.540 16 V HA 0.511 4.634 4.120 0.004 0.000 0.302 16 V C -0.329 175.741 176.094 -0.040 0.000 1.035 16 V CA -0.597 61.729 62.300 0.043 0.000 0.873 16 V CB 2.104 33.943 31.823 0.027 0.000 0.992 16 V HN 0.071 nan 8.190 nan 0.000 0.428 17 V N 5.141 124.976 119.914 -0.132 0.000 2.555 17 V HA 0.628 4.750 4.120 0.004 0.000 0.302 17 V C -0.379 175.574 176.094 -0.236 0.000 1.038 17 V CA -0.583 61.504 62.300 -0.355 0.000 0.887 17 V CB 1.744 33.216 31.823 -0.584 0.000 0.991 17 V HN 0.926 nan 8.190 nan 0.000 0.434 18 K N 6.957 127.218 120.400 -0.232 0.000 2.394 18 K HA 0.580 4.903 4.320 0.004 0.000 0.260 18 K C -1.245 175.273 176.600 -0.138 0.000 0.967 18 K CA -0.600 55.605 56.287 -0.137 0.000 0.855 18 K CB 1.239 33.686 32.500 -0.088 0.000 1.101 18 K HN 0.730 nan 8.250 nan 0.000 0.433 19 I N 3.021 123.527 120.570 -0.107 0.000 2.336 19 I HA 0.182 4.355 4.170 0.004 0.000 0.292 19 I C -0.431 175.646 176.117 -0.067 0.000 0.991 19 I CA -0.586 60.660 61.300 -0.090 0.000 1.227 19 I CB 1.927 39.879 38.000 -0.081 0.000 1.366 19 I HN 0.500 nan 8.210 nan 0.000 0.466 20 S N 7.092 122.754 115.700 -0.064 0.000 2.498 20 S HA 0.511 4.983 4.470 0.004 0.000 0.317 20 S C -0.171 174.380 174.600 -0.082 0.000 1.090 20 S CA -0.706 57.456 58.200 -0.063 0.000 1.089 20 S CB 1.172 64.348 63.200 -0.041 0.000 0.997 20 S HN 0.374 nan 8.310 nan 0.000 0.470 21 L N 3.326 124.473 121.223 -0.127 0.000 2.499 21 L HA 0.185 4.528 4.340 0.004 0.000 0.273 21 L C 0.619 177.435 176.870 -0.090 0.000 1.195 21 L CA -0.102 54.658 54.840 -0.133 0.000 0.882 21 L CB -0.023 41.909 42.059 -0.212 0.000 1.133 21 L HN 0.576 nan 8.230 nan 0.000 0.483 22 N N 3.434 122.095 118.700 -0.065 0.000 2.757 22 N HA 0.222 4.964 4.740 0.004 0.000 0.296 22 N C -0.691 174.799 175.510 -0.035 0.000 1.874 22 N CA -0.343 52.681 53.050 -0.043 0.000 0.885 22 N CB 0.378 38.846 38.487 -0.031 0.000 1.242 22 N HN 0.464 nan 8.380 nan 0.000 0.488 23 R N 0.754 121.230 120.500 -0.039 0.000 2.701 23 R HA 0.189 4.532 4.340 0.004 0.000 0.281 23 R C 0.346 176.631 176.300 -0.024 0.000 1.367 23 R CA -0.215 55.867 56.100 -0.029 0.000 1.510 23 R CB 0.614 30.895 30.300 -0.033 0.000 1.306 23 R HN 0.354 nan 8.270 nan 0.000 0.682 24 E N 1.184 121.373 120.200 -0.018 0.000 2.070 24 E HA -0.239 4.114 4.350 0.004 0.000 0.197 24 E C 1.360 177.957 176.600 -0.006 0.000 1.004 24 E CA 1.391 57.785 56.400 -0.011 0.000 0.805 24 E CB 0.115 29.812 29.700 -0.005 0.000 0.744 24 E HN 0.301 nan 8.360 nan 0.000 0.451 25 R N 0.364 120.861 120.500 -0.005 0.000 2.159 25 R HA -0.160 4.183 4.340 0.004 0.000 0.237 25 R C 1.387 177.686 176.300 -0.003 0.000 1.131 25 R CA 1.094 57.192 56.100 -0.003 0.000 0.982 25 R CB -0.067 30.232 30.300 -0.003 0.000 0.868 25 R HN 0.136 nan 8.270 nan 0.000 0.453 26 Q N -0.910 118.886 119.800 -0.007 0.000 2.204 26 Q HA 0.324 4.666 4.340 0.004 0.000 0.209 26 Q C 0.092 176.087 176.000 -0.009 0.000 0.861 26 Q CA 0.439 56.237 55.803 -0.007 0.000 0.971 26 Q CB 1.365 30.097 28.738 -0.010 0.000 1.095 26 Q HN 0.313 nan 8.270 nan 0.000 0.486 27 A N 0.827 123.643 122.820 -0.007 0.000 2.832 27 A HA -0.306 4.017 4.320 0.004 0.000 0.280 27 A C 0.122 177.693 177.584 -0.021 0.000 1.464 27 A CA 0.584 52.619 52.037 -0.004 0.000 0.804 27 A CB -2.159 16.844 19.000 0.006 0.000 1.020 27 A HN 0.521 nan 8.150 nan 0.000 0.563 28 N N -1.982 116.696 118.700 -0.037 0.000 2.735 28 N HA -0.203 4.539 4.740 0.004 0.000 0.248 28 N C 0.248 175.713 175.510 -0.075 0.000 1.083 28 N CA 1.482 54.489 53.050 -0.070 0.000 0.703 28 N CB -2.023 36.399 38.487 -0.109 0.000 1.005 28 N HN 1.841 nan 8.380 nan 0.000 0.550 29 S N -0.631 115.042 115.700 -0.045 0.000 2.579 29 S HA 0.376 4.849 4.470 0.004 0.000 0.275 29 S C 0.714 175.288 174.600 -0.043 0.000 1.345 29 S CA -0.661 57.517 58.200 -0.036 0.000 1.031 29 S CB 1.149 64.338 63.200 -0.017 0.000 0.892 29 S HN 0.283 nan 8.310 nan 0.000 0.529 30 L N 3.375 124.575 121.223 -0.039 0.000 2.356 30 L HA 0.257 4.599 4.340 0.004 0.000 0.282 30 L C 0.839 177.694 176.870 -0.024 0.000 1.132 30 L CA -0.481 54.336 54.840 -0.039 0.000 0.923 30 L CB -0.307 41.728 42.059 -0.039 0.000 1.278 30 L HN 0.851 nan 8.230 nan 0.000 0.436 31 S N 1.794 117.482 115.700 -0.021 0.000 2.632 31 S HA 0.381 4.854 4.470 0.004 0.000 0.267 31 S C 1.258 175.854 174.600 -0.006 0.000 1.276 31 S CA -0.900 57.295 58.200 -0.009 0.000 0.998 31 S CB 1.435 64.631 63.200 -0.006 0.000 0.953 31 S HN 0.507 nan 8.310 nan 0.000 0.547 32 L N 0.852 122.081 121.223 0.010 0.000 2.083 32 L HA -0.114 4.228 4.340 0.004 0.000 0.209 32 L C 2.991 179.871 176.870 0.018 0.000 1.083 32 L CA 1.565 56.418 54.840 0.021 0.000 0.752 32 L CB -1.145 40.954 42.059 0.065 0.000 0.899 32 L HN 0.936 nan 8.230 nan 0.000 0.433 33 A N 0.281 123.109 122.820 0.013 0.000 1.902 33 A HA -0.217 4.106 4.320 0.004 0.000 0.217 33 A C 2.319 179.902 177.584 -0.002 0.000 1.181 33 A CA 1.642 53.684 52.037 0.008 0.000 0.623 33 A CB -0.678 18.325 19.000 0.005 0.000 0.818 33 A HN 0.419 nan 8.150 nan 0.000 0.443 34 L N -0.493 120.724 121.223 -0.011 0.000 2.046 34 L HA -0.127 4.216 4.340 0.004 0.000 0.208 34 L C 2.330 179.186 176.870 -0.024 0.000 1.077 34 L CA 1.390 56.216 54.840 -0.022 0.000 0.747 34 L CB -0.243 41.795 42.059 -0.034 0.000 0.896 34 L HN 0.414 nan 8.230 nan 0.000 0.432 35 L N -0.112 121.097 121.223 -0.023 0.000 2.083 35 L HA -0.227 4.115 4.340 0.004 0.000 0.209 35 L C 2.598 179.458 176.870 -0.016 0.000 1.083 35 L CA 1.410 56.234 54.840 -0.026 0.000 0.752 35 L CB -0.618 41.421 42.059 -0.033 0.000 0.899 35 L HN 0.366 nan 8.230 nan 0.000 0.433 36 E N 0.894 121.091 120.200 -0.004 0.000 2.058 36 E HA -0.253 4.100 4.350 0.004 0.000 0.194 36 E C 1.971 178.572 176.600 0.001 0.000 0.997 36 E CA 1.721 58.124 56.400 0.005 0.000 0.801 36 E CB -0.047 29.663 29.700 0.016 0.000 0.746 36 E HN 0.425 nan 8.360 nan 0.000 0.450 37 E N -0.433 119.765 120.200 -0.003 0.000 2.077 37 E HA -0.171 4.181 4.350 0.004 0.000 0.193 37 E C 2.062 178.658 176.600 -0.007 0.000 0.989 37 E CA 1.008 57.406 56.400 -0.003 0.000 0.800 37 E CB -0.201 29.495 29.700 -0.007 0.000 0.746 37 E HN 0.218 nan 8.360 nan 0.000 0.452 38 L N 1.454 122.668 121.223 -0.016 0.000 2.056 38 L HA -0.209 4.134 4.340 0.004 0.000 0.207 38 L C 2.114 178.977 176.870 -0.012 0.000 1.078 38 L CA 1.777 56.604 54.840 -0.021 0.000 0.749 38 L CB -0.372 41.667 42.059 -0.034 0.000 0.901 38 L HN 0.066 nan 8.230 nan 0.000 0.433 39 Q N -0.757 119.037 119.800 -0.010 0.000 2.084 39 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 39 Q C 1.910 177.912 176.000 0.003 0.000 0.978 39 Q CA 1.631 57.431 55.803 -0.004 0.000 0.844 39 Q CB -0.248 28.488 28.738 -0.004 0.000 0.898 39 Q HN 0.572 nan 8.270 nan 0.000 0.426 40 N N 0.745 119.449 118.700 0.006 0.000 2.120 40 N HA -0.107 4.635 4.740 0.004 0.000 0.188 40 N C 1.764 177.285 175.510 0.017 0.000 1.024 40 N CA 1.065 54.123 53.050 0.012 0.000 0.852 40 N CB -0.196 38.298 38.487 0.012 0.000 1.003 40 N HN 0.254 nan 8.380 nan 0.000 0.424 41 I N 0.789 121.369 120.570 0.016 0.000 2.315 41 I HA -0.188 3.984 4.170 0.004 0.000 0.248 41 I C 1.962 178.093 176.117 0.023 0.000 1.117 41 I CA 0.683 61.997 61.300 0.025 0.000 1.404 41 I CB -0.172 37.836 38.000 0.013 0.000 1.071 41 I HN 0.059 nan 8.210 nan 0.000 0.419 42 L N 0.059 121.288 121.223 0.010 0.000 2.083 42 L HA -0.208 4.135 4.340 0.004 0.000 0.209 42 L C 2.580 179.460 176.870 0.017 0.000 1.083 42 L CA 1.493 56.338 54.840 0.008 0.000 0.752 42 L CB -0.887 41.172 42.059 0.000 0.000 0.899 42 L HN 0.253 nan 8.230 nan 0.000 0.433 43 T N -1.277 113.287 114.554 0.017 0.000 2.788 43 T HA -0.265 4.087 4.350 0.004 0.000 0.268 43 T C 1.809 176.524 174.700 0.026 0.000 1.044 43 T CA 1.406 63.518 62.100 0.019 0.000 1.139 43 T CB -0.098 68.779 68.868 0.016 0.000 0.867 43 T HN 0.362 nan 8.240 nan 0.000 0.454 44 Q N 0.427 120.249 119.800 0.035 0.000 2.016 44 Q HA -0.019 4.324 4.340 0.004 0.000 0.200 44 Q C 2.273 178.310 176.000 0.061 0.000 0.978 44 Q CA 1.278 57.109 55.803 0.047 0.000 0.833 44 Q CB -0.268 28.506 28.738 0.061 0.000 0.895 44 Q HN 0.501 nan 8.270 nan 0.000 0.427 45 I N 1.187 121.799 120.570 0.069 0.000 2.335 45 I HA -0.272 3.901 4.170 0.004 0.000 0.251 45 I C 2.115 178.263 176.117 0.052 0.000 1.129 45 I CA 1.154 62.499 61.300 0.075 0.000 1.402 45 I CB -0.390 37.640 38.000 0.051 0.000 1.069 45 I HN 0.348 nan 8.210 nan 0.000 0.424 46 N N 0.999 119.721 118.700 0.036 0.000 2.192 46 N HA -0.225 4.518 4.740 0.004 0.000 0.188 46 N C 1.358 176.885 175.510 0.029 0.000 1.013 46 N CA 1.340 54.407 53.050 0.027 0.000 0.863 46 N CB 0.100 38.599 38.487 0.020 0.000 0.990 46 N HN 0.218 nan 8.380 nan 0.000 0.430 47 E N -0.238 119.981 120.200 0.032 0.000 2.465 47 E HA 0.155 4.507 4.350 0.004 0.000 0.195 47 E C -0.741 175.880 176.600 0.035 0.000 1.028 47 E CA 0.032 56.450 56.400 0.028 0.000 0.899 47 E CB 0.398 30.111 29.700 0.022 0.000 1.032 47 E HN 0.374 nan 8.360 nan 0.000 0.468 48 E N 0.425 120.655 120.200 0.050 0.000 1.963 48 E HA 0.249 4.601 4.350 0.004 0.000 0.274 48 E C 0.571 177.210 176.600 0.064 0.000 1.061 48 E CA -0.254 56.183 56.400 0.063 0.000 0.847 48 E CB 1.108 30.870 29.700 0.102 0.000 1.083 48 E HN 0.189 nan 8.360 nan 0.000 0.402 49 A N 4.061 126.912 122.820 0.051 0.000 2.015 49 A HA -0.187 4.136 4.320 0.004 0.000 0.219 49 A C 1.525 179.156 177.584 0.078 0.000 1.163 49 A CA 1.180 53.248 52.037 0.052 0.000 0.646 49 A CB -0.211 18.812 19.000 0.039 0.000 0.806 49 A HN 0.600 nan 8.150 nan 0.000 0.448 50 N N -0.654 118.104 118.700 0.097 0.000 2.457 50 N HA -0.030 4.712 4.740 0.004 0.000 0.180 50 N C -0.323 175.319 175.510 0.220 0.000 1.050 50 N CA 0.452 53.597 53.050 0.158 0.000 0.906 50 N CB 0.048 38.600 38.487 0.108 0.000 0.968 50 N HN 0.231 nan 8.380 nan 0.000 0.445 51 T N 0.944 115.598 114.554 0.166 0.000 2.728 51 T HA 0.259 4.611 4.350 0.004 0.000 0.296 51 T C 0.981 175.753 174.700 0.120 0.000 0.940 51 T CA -0.256 61.946 62.100 0.171 0.000 1.013 51 T CB 1.563 70.531 68.868 0.167 0.000 0.912 51 T HN 0.122 nan 8.240 nan 0.000 0.484 52 R N 1.818 122.393 120.500 0.126 0.000 2.254 52 R HA 0.336 4.679 4.340 0.004 0.000 0.193 52 R C -0.073 176.255 176.300 0.045 0.000 0.929 52 R CA 0.207 56.345 56.100 0.063 0.000 1.038 52 R CB 0.645 30.958 30.300 0.022 0.000 1.009 52 R HN 0.361 nan 8.270 nan 0.000 0.512 53 V N 0.604 120.546 119.914 0.048 0.000 3.048 53 V HA 0.326 4.448 4.120 0.004 0.000 0.303 53 V C -0.906 175.181 176.094 -0.012 0.000 1.214 53 V CA -0.960 61.349 62.300 0.014 0.000 0.984 53 V CB 2.746 34.580 31.823 0.019 0.000 1.054 53 V HN -0.274 nan 8.190 nan 0.000 0.430 54 V N 4.149 124.037 119.914 -0.042 0.000 2.604 54 V HA 0.601 4.723 4.120 0.004 0.000 0.305 54 V C -0.565 175.478 176.094 -0.085 0.000 1.043 54 V CA -0.495 61.765 62.300 -0.067 0.000 0.888 54 V CB 2.025 33.813 31.823 -0.059 0.000 0.995 54 V HN 0.696 nan 8.190 nan 0.000 0.429 55 I N 4.949 125.469 120.570 -0.083 0.000 2.433 55 I HA 0.474 4.647 4.170 0.004 0.000 0.292 55 I C -0.765 175.326 176.117 -0.043 0.000 1.001 55 I CA -0.426 60.831 61.300 -0.072 0.000 1.119 55 I CB 1.696 39.659 38.000 -0.062 0.000 1.289 55 I HN 0.303 nan 8.210 nan 0.000 0.438 56 L N 5.677 126.899 121.223 -0.001 0.000 2.313 56 L HA 0.651 4.993 4.340 0.004 0.000 0.283 56 L C -0.108 176.867 176.870 0.174 0.000 1.013 56 L CA -0.168 54.703 54.840 0.052 0.000 0.816 56 L CB 1.927 44.032 42.059 0.077 0.000 1.236 56 L HN 0.596 nan 8.230 nan 0.000 0.419 57 T N 1.334 115.955 114.554 0.113 0.000 2.731 57 T HA 0.697 5.049 4.350 0.004 0.000 0.300 57 T C -0.734 173.952 174.700 -0.022 0.000 1.283 57 T CA -0.294 61.924 62.100 0.196 0.000 1.005 57 T CB 2.033 70.977 68.868 0.127 0.000 1.420 57 T HN 0.694 nan 8.240 nan 0.000 0.503 58 G N 0.373 109.191 108.800 0.031 0.000 2.432 58 G HA2 0.691 4.653 3.960 0.004 0.000 0.331 58 G HA3 0.691 4.653 3.960 0.004 0.000 0.331 58 G C -0.441 174.456 174.900 -0.005 0.000 1.170 58 G CA -0.248 44.809 45.100 -0.071 0.000 0.943 58 G HN 0.934 nan 8.290 nan 0.000 0.483 59 A N -0.084 122.719 122.820 -0.027 0.000 2.371 59 A HA 0.818 5.140 4.320 0.004 0.000 0.257 59 A C 1.138 178.727 177.584 0.007 0.000 1.089 59 A CA 0.925 52.957 52.037 -0.008 0.000 0.794 59 A CB -0.052 18.938 19.000 -0.017 0.000 1.029 59 A HN 2.680 nan 8.150 nan 0.000 0.488 60 G N 0.873 109.682 108.800 0.015 0.000 2.698 60 G HA2 -0.041 3.922 3.960 0.004 0.000 0.225 60 G HA3 -0.041 3.922 3.960 0.004 0.000 0.225 60 G C -0.178 174.743 174.900 0.034 0.000 1.345 60 G CA 0.146 45.258 45.100 0.021 0.000 0.871 60 G HN 0.865 nan 8.290 nan 0.000 0.540 61 E N -0.360 119.860 120.200 0.035 0.000 2.660 61 E HA 0.198 4.550 4.350 0.004 0.000 0.216 61 E C 1.506 178.132 176.600 0.043 0.000 0.986 61 E CA 0.143 56.569 56.400 0.042 0.000 1.037 61 E CB 0.894 30.619 29.700 0.040 0.000 1.041 61 E HN 0.617 nan 8.360 nan 0.000 0.480 62 K N 0.292 120.716 120.400 0.041 0.000 2.387 62 K HA 0.367 4.689 4.320 0.004 0.000 0.197 62 K C 0.509 177.141 176.600 0.053 0.000 1.127 62 K CA 0.414 56.725 56.287 0.040 0.000 0.950 62 K CB 1.298 33.815 32.500 0.030 0.000 1.017 62 K HN -0.024 nan 8.250 nan 0.000 0.519 63 A N 0.511 123.366 122.820 0.059 0.000 2.427 63 A HA 0.384 4.707 4.320 0.004 0.000 0.298 63 A C -0.400 177.251 177.584 0.112 0.000 1.036 63 A CA -0.678 51.407 52.037 0.080 0.000 0.701 63 A CB 0.661 19.687 19.000 0.044 0.000 1.250 63 A HN 0.159 nan 8.150 nan 0.000 0.412 64 F N 2.222 122.173 119.950 0.001 0.000 2.118 64 F HA 0.297 4.826 4.527 0.004 0.000 0.293 64 F C 0.728 176.526 175.800 -0.003 0.000 1.102 64 F CA 1.055 59.053 58.000 -0.002 0.000 1.247 64 F CB 0.230 39.229 39.000 -0.001 0.000 1.017 64 F HN 0.788 nan 8.300 nan 0.000 0.475 65 C N 0.741 120.055 119.300 0.022 0.000 3.018 65 C HA 0.611 5.074 4.460 0.004 0.000 0.413 65 C C 0.786 175.801 174.990 0.042 0.000 1.015 65 C CA -0.513 58.450 59.018 -0.092 0.000 1.233 65 C CB -0.050 27.528 27.740 -0.270 0.000 1.630 65 C HN 0.650 nan 8.230 nan 0.000 0.532 66 A N 3.663 126.492 122.820 0.014 0.000 2.235 66 A HA 0.568 4.890 4.320 0.004 0.000 0.208 66 A C 1.533 179.132 177.584 0.025 0.000 1.172 66 A CA 1.688 53.743 52.037 0.030 0.000 0.786 66 A CB -0.820 18.191 19.000 0.017 0.000 0.804 66 A HN 2.776 nan 8.150 nan 0.000 0.479 67 G N -1.538 107.271 108.800 0.016 0.000 2.512 67 G HA2 0.337 4.300 3.960 0.004 0.000 0.210 67 G HA3 0.337 4.300 3.960 0.004 0.000 0.210 67 G C 0.237 175.136 174.900 -0.001 0.000 1.295 67 G CA -0.384 44.724 45.100 0.014 0.000 0.934 67 G HN 1.632 nan 8.290 nan 0.000 0.554 68 A N -0.034 122.787 122.820 0.003 0.000 2.498 68 A HA 0.459 4.781 4.320 0.004 0.000 0.239 68 A C 0.578 178.161 177.584 -0.001 0.000 1.068 68 A CA 1.060 53.096 52.037 -0.002 0.000 0.766 68 A CB 0.248 19.249 19.000 0.002 0.000 1.003 68 A HN 1.110 nan 8.150 nan 0.000 0.497 69 D N 2.427 122.825 120.400 -0.003 0.000 2.348 69 D HA 0.131 4.773 4.640 0.004 0.000 0.259 69 D C 0.914 177.216 176.300 0.004 0.000 1.296 69 D CA 0.122 54.121 54.000 -0.001 0.000 0.931 69 D CB 0.219 41.017 40.800 -0.003 0.000 1.067 69 D HN 0.469 nan 8.370 nan 0.000 0.503 70 L N 3.477 124.704 121.223 0.006 0.000 2.291 70 L HA -0.083 4.260 4.340 0.004 0.000 0.214 70 L C 2.323 179.198 176.870 0.008 0.000 1.120 70 L CA 0.582 55.427 54.840 0.008 0.000 0.799 70 L CB -0.080 41.984 42.059 0.009 0.000 0.925 70 L HN 0.297 nan 8.230 nan 0.000 0.446 71 K N 0.257 120.661 120.400 0.006 0.000 2.057 71 K HA -0.232 4.091 4.320 0.004 0.000 0.207 71 K C 2.012 178.616 176.600 0.007 0.000 1.049 71 K CA 1.507 57.797 56.287 0.006 0.000 0.931 71 K CB -0.037 32.465 32.500 0.005 0.000 0.714 71 K HN 0.286 nan 8.250 nan 0.000 0.440 72 E N 0.817 121.022 120.200 0.008 0.000 2.107 72 E HA -0.193 4.160 4.350 0.004 0.000 0.191 72 E C 2.111 178.719 176.600 0.014 0.000 0.982 72 E CA 0.768 57.174 56.400 0.011 0.000 0.809 72 E CB 0.154 29.862 29.700 0.012 0.000 0.756 72 E HN 0.005 nan 8.360 nan 0.000 0.459 73 R N 1.262 121.770 120.500 0.013 0.000 2.092 73 R HA 0.049 4.392 4.340 0.004 0.000 0.231 73 R C 0.209 176.517 176.300 0.014 0.000 1.119 73 R CA 1.027 57.136 56.100 0.015 0.000 0.970 73 R CB -0.741 29.567 30.300 0.013 0.000 0.864 73 R HN 0.137 nan 8.270 nan 0.000 0.440 74 A N 0.649 123.476 122.820 0.012 0.000 2.561 74 A HA 0.418 4.741 4.320 0.004 0.000 0.251 74 A C 0.730 178.320 177.584 0.010 0.000 1.062 74 A CA 0.745 52.788 52.037 0.010 0.000 0.761 74 A CB -1.089 17.916 19.000 0.009 0.000 0.986 74 A HN 0.803 nan 8.150 nan 0.000 0.510 78 E N -0.183 120.026 120.200 0.015 0.000 2.086 78 E HA -0.300 4.053 4.350 0.004 0.000 0.200 78 E C 0.426 177.041 176.600 0.025 0.000 1.012 78 E CA 2.207 58.618 56.400 0.018 0.000 0.812 78 E CB 0.010 29.718 29.700 0.013 0.000 0.743 78 E HN 0.615 nan 8.360 nan 0.000 0.453 79 E N 0.434 120.647 120.200 0.022 0.000 2.106 79 E HA -0.171 4.182 4.350 0.004 0.000 0.192 79 E C 2.135 178.766 176.600 0.051 0.000 0.984 79 E CA 1.159 57.576 56.400 0.029 0.000 0.806 79 E CB -0.122 29.586 29.700 0.012 0.000 0.750 79 E HN 0.352 nan 8.360 nan 0.000 0.458 80 Q N 0.042 119.866 119.800 0.041 0.000 2.084 80 Q HA -0.125 4.218 4.340 0.004 0.000 0.202 80 Q C 2.257 178.310 176.000 0.088 0.000 0.978 80 Q CA 1.446 57.287 55.803 0.064 0.000 0.844 80 Q CB -0.081 28.680 28.738 0.038 0.000 0.898 80 Q HN 0.176 nan 8.270 nan 0.000 0.426 81 V N 1.062 121.009 119.914 0.055 0.000 2.287 81 V HA -0.303 3.820 4.120 0.004 0.000 0.248 81 V C 2.210 178.330 176.094 0.044 0.000 1.053 81 V CA 1.939 64.265 62.300 0.043 0.000 1.027 81 V CB -0.574 31.266 31.823 0.028 0.000 0.646 81 V HN 0.326 nan 8.190 nan 0.000 0.447 82 R N -0.871 119.660 120.500 0.051 0.000 2.091 82 R HA -0.193 4.149 4.340 0.004 0.000 0.238 82 R C 2.401 178.735 176.300 0.056 0.000 1.136 82 R CA 1.704 57.831 56.100 0.045 0.000 0.959 82 R CB -0.657 29.670 30.300 0.046 0.000 0.856 82 R HN 0.678 nan 8.270 nan 0.000 0.437 83 H N 0.584 119.656 119.070 0.003 0.000 2.357 83 H HA -0.008 4.551 4.556 0.004 0.000 0.301 83 H C 1.793 177.122 175.328 0.002 0.000 1.082 83 H CA 1.599 57.649 56.048 0.003 0.000 1.342 83 H CB 0.188 29.951 29.762 0.002 0.000 1.389 83 H HN 0.226 nan 8.280 nan 0.000 0.511 84 A N 0.707 123.505 122.820 -0.038 0.000 1.873 84 A HA -0.078 4.245 4.320 0.004 0.000 0.215 84 A C 2.814 180.338 177.584 -0.099 0.000 1.186 84 A CA 1.516 53.503 52.037 -0.083 0.000 0.616 84 A CB -0.843 18.166 19.000 0.016 0.000 0.823 84 A HN 0.299 nan 8.150 nan 0.000 0.442 85 V N 0.133 120.014 119.914 -0.054 0.000 2.427 85 V HA -0.119 4.004 4.120 0.004 0.000 0.248 85 V C 1.895 177.950 176.094 -0.065 0.000 1.051 85 V CA 1.481 63.756 62.300 -0.042 0.000 1.048 85 V CB -1.029 30.785 31.823 -0.015 0.000 0.666 85 V HN 0.566 nan 8.190 nan 0.000 0.456 89 R N 1.655 122.134 120.500 -0.036 0.000 2.092 89 R HA -0.026 4.317 4.340 0.004 0.000 0.231 89 R C 1.577 177.864 176.300 -0.021 0.000 1.119 89 R CA 2.185 58.273 56.100 -0.021 0.000 0.970 89 R CB -0.816 29.474 30.300 -0.017 0.000 0.864 89 R HN 0.163 nan 8.270 nan 0.000 0.440 90 T N 0.987 115.522 114.554 -0.031 0.000 2.746 90 T HA -0.068 4.285 4.350 0.004 0.000 0.267 90 T C 0.775 175.464 174.700 -0.019 0.000 1.039 90 T CA 1.617 63.702 62.100 -0.024 0.000 1.142 90 T CB -0.290 68.558 68.868 -0.032 0.000 0.866 90 T HN 0.433 nan 8.240 nan 0.000 0.444 96 E N 1.144 121.348 120.200 0.006 0.000 2.070 96 E HA -0.314 4.038 4.350 0.004 0.000 0.197 96 E C 1.675 178.280 176.600 0.009 0.000 1.004 96 E CA 2.361 58.767 56.400 0.009 0.000 0.805 96 E CB -0.039 29.667 29.700 0.011 0.000 0.744 96 E HN 0.754 nan 8.360 nan 0.000 0.451 97 Q N 0.162 119.967 119.800 0.008 0.000 2.403 97 Q HA 0.173 4.516 4.340 0.004 0.000 0.203 97 Q C 0.201 176.206 176.000 0.008 0.000 0.932 97 Q CA -0.329 55.479 55.803 0.008 0.000 0.945 97 Q CB 0.250 28.992 28.738 0.008 0.000 1.045 97 Q HN 0.319 nan 8.270 nan 0.000 0.511 98 L N 2.718 123.945 121.223 0.007 0.000 2.485 98 L HA -0.023 4.320 4.340 0.004 0.000 0.275 98 L C -1.180 175.696 176.870 0.010 0.000 1.207 98 L CA -1.014 53.831 54.840 0.008 0.000 0.855 98 L CB 0.316 42.377 42.059 0.003 0.000 1.114 98 L HN 0.020 nan 8.230 nan 0.000 0.485 99 P HA -0.120 nan 4.420 nan 0.000 0.221 99 P C -0.078 177.230 177.300 0.013 0.000 1.150 99 P CA 0.960 64.067 63.100 0.012 0.000 0.800 99 P CB 0.275 31.983 31.700 0.013 0.000 0.787 100 Q N 0.562 120.370 119.800 0.013 0.000 2.306 100 Q HA 0.324 4.666 4.340 0.004 0.000 0.241 100 Q C -2.319 173.685 176.000 0.007 0.000 0.948 100 Q CA -2.022 53.788 55.803 0.013 0.000 0.886 100 Q CB -0.773 27.973 28.738 0.013 0.000 1.227 100 Q HN 0.080 nan 8.270 nan 0.000 0.457 101 P HA 0.019 nan 4.420 nan 0.000 0.269 101 P C -1.133 176.133 177.300 -0.058 0.000 1.209 101 P CA 0.019 63.120 63.100 0.002 0.000 0.776 101 P CB 0.610 32.338 31.700 0.047 0.000 0.876 102 V N 4.840 124.690 119.914 -0.107 0.000 2.483 102 V HA 0.387 4.509 4.120 0.004 0.000 0.297 102 V C 0.131 176.060 176.094 -0.275 0.000 1.027 102 V CA -0.416 61.802 62.300 -0.138 0.000 0.855 102 V CB 1.458 33.237 31.823 -0.073 0.000 0.995 102 V HN 0.371 nan 8.190 nan 0.000 0.424 103 I N 3.940 124.322 120.570 -0.313 0.000 2.354 103 I HA 0.661 4.834 4.170 0.004 0.000 0.292 103 I C 0.554 176.545 176.117 -0.210 0.000 0.989 103 I CA -0.543 60.486 61.300 -0.450 0.000 1.188 103 I CB 1.798 39.521 38.000 -0.460 0.000 1.342 103 I HN 0.674 nan 8.210 nan 0.000 0.457 104 A N 5.391 128.107 122.820 -0.173 0.000 2.320 104 A HA 0.738 5.061 4.320 0.004 0.000 0.287 104 A C 0.120 177.641 177.584 -0.105 0.000 1.181 104 A CA -0.405 51.584 52.037 -0.080 0.000 0.831 104 A CB 0.513 19.434 19.000 -0.132 0.000 1.102 104 A HN 0.818 nan 8.150 nan 0.000 0.513 105 A N 3.918 126.722 122.820 -0.026 0.000 2.394 105 A HA 0.579 4.901 4.320 0.004 0.000 0.333 105 A C -0.223 177.336 177.584 -0.040 0.000 1.397 105 A CA -0.380 51.641 52.037 -0.028 0.000 0.884 105 A CB -0.313 18.696 19.000 0.014 0.000 1.147 105 A HN 0.739 nan 8.150 nan 0.000 0.505 106 I N 3.842 124.273 120.570 -0.232 0.000 2.278 106 I HA 0.052 4.225 4.170 0.004 0.000 0.296 106 I C 1.036 177.115 176.117 -0.062 0.000 1.121 106 I CA -0.451 60.630 61.300 -0.365 0.000 1.267 106 I CB 0.328 38.008 38.000 -0.533 0.000 1.447 106 I HN 0.800 nan 8.210 nan 0.000 0.509 107 N N 4.860 123.618 118.700 0.097 0.000 2.412 107 N HA 0.083 4.826 4.740 0.004 0.000 0.184 107 N C 0.515 176.076 175.510 0.085 0.000 1.101 107 N CA 0.246 53.349 53.050 0.089 0.000 0.881 107 N CB 1.057 39.612 38.487 0.113 0.000 0.969 107 N HN 0.663 nan 8.380 nan 0.000 0.459 108 G N 0.272 109.136 108.800 0.107 0.000 2.510 108 G HA2 0.281 4.244 3.960 0.004 0.000 0.277 108 G HA3 0.281 4.244 3.960 0.004 0.000 0.277 108 G C -1.414 173.545 174.900 0.099 0.000 1.223 108 G CA -0.872 44.281 45.100 0.088 0.000 0.887 108 G HN 0.129 nan 8.290 nan 0.000 0.485 109 I N 1.554 122.180 120.570 0.093 0.000 2.752 109 I HA 0.349 4.521 4.170 0.004 0.000 0.289 109 I C 0.452 176.659 176.117 0.151 0.000 1.197 109 I CA 0.410 61.763 61.300 0.089 0.000 1.432 109 I CB 0.857 38.898 38.000 0.068 0.000 1.359 109 I HN 0.663 nan 8.210 nan 0.000 0.571 110 A N 8.864 131.762 122.820 0.130 0.000 2.702 110 A HA 0.638 4.961 4.320 0.004 0.000 0.305 110 A C -1.038 176.617 177.584 0.117 0.000 1.213 110 A CA -0.480 51.675 52.037 0.197 0.000 0.745 110 A CB 0.404 19.478 19.000 0.125 0.000 1.161 110 A HN 0.625 nan 8.150 nan 0.000 0.445 111 L N 2.027 123.313 121.223 0.106 0.000 2.365 111 L HA 0.742 5.084 4.340 0.004 0.000 0.273 111 L C 1.219 178.126 176.870 0.062 0.000 1.000 111 L CA -0.038 54.844 54.840 0.069 0.000 0.819 111 L CB 1.841 43.932 42.059 0.054 0.000 1.284 111 L HN 1.067 nan 8.230 nan 0.000 0.418 112 G N 2.272 111.102 108.800 0.051 0.000 2.602 112 G HA2 -0.356 3.607 3.960 0.004 0.000 0.310 112 G HA3 -0.356 3.607 3.960 0.004 0.000 0.310 112 G C 0.934 175.862 174.900 0.047 0.000 1.183 112 G CA 0.509 45.634 45.100 0.042 0.000 0.979 112 G HN 0.987 nan 8.290 nan 0.000 0.545 113 G N 0.660 109.483 108.800 0.038 0.000 2.485 113 G HA2 0.146 4.109 3.960 0.004 0.000 0.221 113 G HA3 0.146 4.109 3.960 0.004 0.000 0.221 113 G C 1.841 176.780 174.900 0.064 0.000 1.115 113 G CA 2.146 47.268 45.100 0.036 0.000 0.751 113 G HN 1.774 nan 8.290 nan 0.000 0.567 114 G N -0.110 108.744 108.800 0.090 0.000 2.402 114 G HA2 -0.114 3.848 3.960 0.004 0.000 0.216 114 G HA3 -0.114 3.848 3.960 0.004 0.000 0.216 114 G C 1.801 176.846 174.900 0.241 0.000 1.162 114 G CA 1.591 46.805 45.100 0.189 0.000 0.777 114 G HN 0.371 nan 8.290 nan 0.000 0.539 115 T N 0.754 115.387 114.554 0.133 0.000 2.821 115 T HA -0.031 4.321 4.350 0.004 0.000 0.267 115 T C 2.202 176.948 174.700 0.077 0.000 1.046 115 T CA 1.386 63.536 62.100 0.084 0.000 1.139 115 T CB -0.124 68.774 68.868 0.050 0.000 0.871 115 T HN 0.452 nan 8.240 nan 0.000 0.454 116 E N 0.560 120.803 120.200 0.072 0.000 2.085 116 E HA -0.119 4.233 4.350 0.004 0.000 0.194 116 E C 2.103 178.746 176.600 0.071 0.000 0.994 116 E CA 0.817 57.250 56.400 0.056 0.000 0.801 116 E CB -0.226 29.498 29.700 0.040 0.000 0.743 116 E HN 0.224 nan 8.360 nan 0.000 0.453 117 L N 1.151 122.440 121.223 0.110 0.000 2.046 117 L HA -0.175 4.167 4.340 0.004 0.000 0.208 117 L C 2.398 179.369 176.870 0.168 0.000 1.077 117 L CA 2.201 57.122 54.840 0.134 0.000 0.747 117 L CB -0.641 41.510 42.059 0.153 0.000 0.896 117 L HN 0.086 nan 8.230 nan 0.000 0.432 118 S N -1.267 114.544 115.700 0.185 0.000 2.402 118 S HA -0.147 4.325 4.470 0.004 0.000 0.229 118 S C 2.010 176.625 174.600 0.025 0.000 1.021 118 S CA 1.246 59.478 58.200 0.054 0.000 0.974 118 S CB -0.846 62.282 63.200 -0.119 0.000 0.800 118 S HN 0.501 nan 8.310 nan 0.000 0.484 119 L N 0.966 122.211 121.223 0.037 0.000 2.217 119 L HA 0.136 4.479 4.340 0.004 0.000 0.211 119 L C 2.983 179.870 176.870 0.030 0.000 1.107 119 L CA 0.889 55.746 54.840 0.029 0.000 0.783 119 L CB -0.563 41.511 42.059 0.026 0.000 0.919 119 L HN 0.482 nan 8.230 nan 0.000 0.442 120 A N -1.197 121.644 122.820 0.035 0.000 2.119 120 A HA -0.037 4.285 4.320 0.004 0.000 0.217 120 A C 1.168 178.764 177.584 0.019 0.000 1.153 120 A CA 0.147 52.200 52.037 0.027 0.000 0.692 120 A CB -0.669 18.347 19.000 0.028 0.000 0.799 120 A HN 0.427 nan 8.150 nan 0.000 0.458 121 C N 0.013 119.323 119.300 0.016 0.000 2.534 121 C HA 0.262 4.724 4.460 0.004 0.000 0.385 121 C C 1.462 176.447 174.990 -0.010 0.000 1.264 121 C CA -0.244 58.764 59.018 -0.017 0.000 2.342 121 C CB 0.389 28.103 27.740 -0.044 0.000 2.564 121 C HN 0.684 nan 8.230 nan 0.000 0.603 122 D N 0.311 120.691 120.400 -0.033 0.000 2.104 122 D HA 0.007 4.650 4.640 0.004 0.000 0.194 122 D C 0.197 176.607 176.300 0.184 0.000 0.994 122 D CA 1.924 55.959 54.000 0.058 0.000 0.830 122 D CB 0.014 40.857 40.800 0.072 0.000 0.959 122 D HN 0.669 nan 8.370 nan 0.000 0.452 123 F N -2.333 117.641 119.950 0.041 0.000 2.711 123 F HA 0.661 5.190 4.527 0.004 0.000 0.313 123 F C -1.372 174.459 175.800 0.052 0.000 1.141 123 F CA -1.562 56.469 58.000 0.051 0.000 0.941 123 F CB 1.370 40.421 39.000 0.085 0.000 1.349 123 F HN -0.507 nan 8.300 nan 0.000 0.464 124 R N 1.342 122.010 120.500 0.280 0.000 2.621 124 R HA 0.748 5.091 4.340 0.004 0.000 0.292 124 R C -1.621 174.823 176.300 0.240 0.000 0.969 124 R CA -0.711 55.462 56.100 0.120 0.000 0.887 124 R CB 2.541 32.855 30.300 0.025 0.000 1.180 124 R HN 0.690 nan 8.270 nan 0.000 0.450 125 I N 1.930 122.580 120.570 0.135 0.000 2.406 125 I HA 0.576 4.748 4.170 0.004 0.000 0.290 125 I C -0.317 175.811 176.117 0.019 0.000 0.999 125 I CA -0.766 60.630 61.300 0.160 0.000 1.124 125 I CB 2.072 40.128 38.000 0.094 0.000 1.289 125 I HN 0.624 nan 8.210 nan 0.000 0.441 126 A N 4.583 127.415 122.820 0.020 0.000 2.355 126 A HA 0.892 5.214 4.320 0.004 0.000 0.324 126 A C -0.134 177.439 177.584 -0.019 0.000 1.117 126 A CA -0.630 51.385 52.037 -0.037 0.000 0.785 126 A CB 1.387 20.356 19.000 -0.052 0.000 1.254 126 A HN 0.797 nan 8.150 nan 0.000 0.453 127 A N 0.674 123.478 122.820 -0.027 0.000 2.407 127 A HA 0.373 4.695 4.320 0.004 0.000 0.248 127 A C 0.817 178.392 177.584 -0.014 0.000 1.082 127 A CA 0.079 52.105 52.037 -0.017 0.000 0.785 127 A CB -0.132 18.867 19.000 -0.002 0.000 1.020 127 A HN 0.937 nan 8.150 nan 0.000 0.489 128 E N 0.878 121.072 120.200 -0.011 0.000 2.171 128 E HA -0.190 4.162 4.350 0.004 0.000 0.197 128 E C 1.732 178.330 176.600 -0.002 0.000 0.997 128 E CA 1.682 58.078 56.400 -0.007 0.000 0.810 128 E CB -0.063 29.638 29.700 0.001 0.000 0.738 128 E HN 0.844 nan 8.360 nan 0.000 0.467 129 S N -0.216 115.489 115.700 0.008 0.000 2.575 129 S HA 0.314 4.787 4.470 0.004 0.000 0.215 129 S C 0.697 175.304 174.600 0.011 0.000 0.966 129 S CA -0.179 58.029 58.200 0.013 0.000 0.911 129 S CB 0.444 63.659 63.200 0.026 0.000 0.780 129 S HN 0.211 nan 8.310 nan 0.000 0.514 130 A N 2.069 124.890 122.820 0.002 0.000 2.366 130 A HA 0.648 4.971 4.320 0.004 0.000 0.249 130 A C 0.469 178.050 177.584 -0.004 0.000 1.084 130 A CA -0.183 51.854 52.037 0.000 0.000 0.794 130 A CB 0.303 19.288 19.000 -0.024 0.000 1.034 130 A HN 0.799 nan 8.150 nan 0.000 0.491 131 S N 0.044 115.747 115.700 0.006 0.000 2.549 131 S HA 0.796 5.269 4.470 0.004 0.000 0.280 131 S C -0.975 173.634 174.600 0.014 0.000 1.109 131 S CA -0.660 57.545 58.200 0.008 0.000 0.905 131 S CB 1.095 64.305 63.200 0.018 0.000 1.081 131 S HN 0.562 nan 8.310 nan 0.000 0.477 132 L N 0.702 121.934 121.223 0.014 0.000 2.303 132 L HA 1.042 5.384 4.340 0.004 0.000 0.256 132 L C 0.438 177.329 176.870 0.036 0.000 1.034 132 L CA -0.045 54.807 54.840 0.021 0.000 0.832 132 L CB 1.927 43.989 42.059 0.004 0.000 1.403 132 L HN 1.314 nan 8.230 nan 0.000 0.419 133 G N 0.108 108.932 108.800 0.039 0.000 2.358 133 G HA2 0.339 4.302 3.960 0.004 0.000 0.303 133 G HA3 0.339 4.302 3.960 0.004 0.000 0.303 133 G C -2.110 172.812 174.900 0.036 0.000 1.537 133 G CA -0.981 44.143 45.100 0.039 0.000 0.928 133 G HN 0.442 nan 8.290 nan 0.000 0.656 134 L N 2.214 123.454 121.223 0.029 0.000 2.297 134 L HA 0.327 4.670 4.340 0.004 0.000 0.277 134 L C 1.700 178.588 176.870 0.030 0.000 1.040 134 L CA -0.217 54.639 54.840 0.027 0.000 0.867 134 L CB 1.271 43.341 42.059 0.017 0.000 1.244 134 L HN 0.848 nan 8.230 nan 0.000 0.433 135 T N -3.034 111.540 114.554 0.033 0.000 3.129 135 T HA 0.011 4.363 4.350 0.004 0.000 0.251 135 T C 1.236 175.956 174.700 0.033 0.000 1.117 135 T CA -0.028 62.092 62.100 0.033 0.000 1.034 135 T CB 0.093 68.980 68.868 0.032 0.000 0.968 135 T HN 0.394 nan 8.240 nan 0.000 0.526 136 E N 2.332 122.552 120.200 0.033 0.000 2.086 136 E HA -0.179 4.173 4.350 0.004 0.000 0.200 136 E C 2.475 179.096 176.600 0.034 0.000 1.012 136 E CA 2.232 58.651 56.400 0.032 0.000 0.812 136 E CB -0.850 28.869 29.700 0.031 0.000 0.743 136 E HN 0.839 nan 8.360 nan 0.000 0.453 137 T N -1.931 112.649 114.554 0.044 0.000 2.929 137 T HA -0.163 4.190 4.350 0.004 0.000 0.271 137 T C 1.952 176.673 174.700 0.035 0.000 1.085 137 T CA 1.554 63.681 62.100 0.046 0.000 1.125 137 T CB -0.822 68.088 68.868 0.069 0.000 0.874 137 T HN 0.329 nan 8.240 nan 0.000 0.494 138 T N -0.134 114.440 114.554 0.033 0.000 3.072 138 T HA 0.184 4.537 4.350 0.004 0.000 0.266 138 T C 1.475 176.188 174.700 0.022 0.000 1.127 138 T CA 0.363 62.479 62.100 0.027 0.000 1.107 138 T CB -0.542 68.342 68.868 0.027 0.000 0.910 138 T HN 0.465 nan 8.240 nan 0.000 0.513 139 L N 0.198 121.434 121.223 0.022 0.000 2.769 139 L HA 0.558 4.901 4.340 0.004 0.000 0.240 139 L C 1.464 178.344 176.870 0.017 0.000 1.163 139 L CA 0.013 54.864 54.840 0.018 0.000 0.962 139 L CB -0.138 41.931 42.059 0.018 0.000 1.258 139 L HN 0.373 nan 8.230 nan 0.000 0.513 140 A N 0.994 123.824 122.820 0.017 0.000 2.872 140 A HA -0.225 4.097 4.320 0.004 0.000 0.273 140 A C 0.408 178.002 177.584 0.016 0.000 1.442 140 A CA 1.505 53.551 52.037 0.015 0.000 0.801 140 A CB -2.452 16.554 19.000 0.010 0.000 1.031 140 A HN 0.583 nan 8.150 nan 0.000 0.582 141 I N -3.296 117.286 120.570 0.020 0.000 3.445 141 I HA 0.950 5.122 4.170 0.004 0.000 0.303 141 I C 0.140 176.273 176.117 0.028 0.000 1.129 141 I CA -1.353 59.959 61.300 0.021 0.000 0.989 141 I CB 1.936 39.947 38.000 0.018 0.000 1.314 141 I HN 0.561 nan 8.210 nan 0.000 0.488 142 I N -2.013 118.573 120.570 0.027 0.000 3.002 142 I HA 0.690 4.863 4.170 0.004 0.000 0.310 142 I C -2.791 173.343 176.117 0.028 0.000 1.087 142 I CA -2.574 58.747 61.300 0.035 0.000 1.017 142 I CB 1.789 39.812 38.000 0.038 0.000 1.226 142 I HN 0.258 nan 8.210 nan 0.000 0.443 143 P HA 0.160 nan 4.420 nan 0.000 0.262 143 P C 0.409 177.720 177.300 0.018 0.000 1.199 143 P CA 0.170 63.284 63.100 0.023 0.000 0.763 143 P CB 0.726 32.439 31.700 0.021 0.000 0.790 144 G N 2.372 111.181 108.800 0.014 0.000 3.192 144 G HA2 0.301 4.264 3.960 0.004 0.000 0.239 144 G HA3 0.301 4.264 3.960 0.004 0.000 0.239 144 G C 0.612 175.515 174.900 0.005 0.000 1.084 144 G CA 0.087 45.193 45.100 0.009 0.000 0.784 144 G HN 0.568 nan 8.290 nan 0.000 0.540 145 A N -0.188 122.636 122.820 0.007 0.000 2.855 145 A HA 0.592 4.915 4.320 0.004 0.000 0.301 145 A C 1.446 179.036 177.584 0.010 0.000 1.076 145 A CA 0.627 52.666 52.037 0.005 0.000 1.004 145 A CB -0.448 18.554 19.000 0.003 0.000 1.152 145 A HN 1.339 nan 8.150 nan 0.000 0.531 146 G N -1.188 107.618 108.800 0.010 0.000 2.194 146 G HA2 -0.199 3.763 3.960 0.004 0.000 0.236 146 G HA3 -0.199 3.763 3.960 0.004 0.000 0.236 146 G C 1.392 176.299 174.900 0.011 0.000 0.987 146 G CA 0.594 45.701 45.100 0.011 0.000 0.635 146 G HN 1.425 nan 8.290 nan 0.000 0.520 147 G N 0.608 109.416 108.800 0.013 0.000 2.469 147 G HA2 -0.041 3.922 3.960 0.004 0.000 0.220 147 G HA3 -0.041 3.922 3.960 0.004 0.000 0.220 147 G C 1.927 176.829 174.900 0.002 0.000 1.136 147 G CA 2.626 47.732 45.100 0.011 0.000 0.759 147 G HN 1.593 nan 8.290 nan 0.000 0.562 148 T N -2.529 112.029 114.554 0.006 0.000 3.035 148 T HA 0.036 4.389 4.350 0.004 0.000 0.268 148 T C 2.097 176.795 174.700 -0.002 0.000 1.109 148 T CA 1.391 63.492 62.100 0.002 0.000 1.119 148 T CB 0.056 68.934 68.868 0.016 0.000 0.900 148 T HN 0.241 nan 8.240 nan 0.000 0.503 149 Q N 0.852 120.653 119.800 0.002 0.000 2.387 149 Q HA 0.296 4.638 4.340 0.004 0.000 0.208 149 Q C 2.563 178.563 176.000 0.001 0.000 0.935 149 Q CA 0.580 56.384 55.803 0.002 0.000 0.891 149 Q CB -0.121 28.621 28.738 0.006 0.000 1.007 149 Q HN 0.531 nan 8.270 nan 0.000 0.548 150 R N 0.389 120.891 120.500 0.004 0.000 2.115 150 R HA -0.006 4.337 4.340 0.004 0.000 0.226 150 R C 2.227 178.529 176.300 0.002 0.000 1.100 150 R CA 0.520 56.624 56.100 0.007 0.000 0.980 150 R CB -0.193 30.115 30.300 0.013 0.000 0.875 150 R HN 0.060 nan 8.270 nan 0.000 0.445 151 L N 1.975 123.195 121.223 -0.005 0.000 2.005 151 L HA -0.043 4.300 4.340 0.004 0.000 0.207 151 L C -1.020 175.836 176.870 -0.024 0.000 1.072 151 L CA 1.836 56.668 54.840 -0.012 0.000 0.744 151 L CB -0.821 41.225 42.059 -0.021 0.000 0.895 151 L HN 0.019 nan 8.230 nan 0.000 0.433 152 P HA -0.152 nan 4.420 nan 0.000 0.221 152 P C 1.398 178.683 177.300 -0.024 0.000 1.150 152 P CA 1.390 64.467 63.100 -0.039 0.000 0.800 152 P CB -0.132 31.543 31.700 -0.041 0.000 0.787 153 R N -0.928 119.564 120.500 -0.013 0.000 2.115 153 R HA -0.065 4.277 4.340 0.004 0.000 0.230 153 R C 2.296 178.594 176.300 -0.003 0.000 1.111 153 R CA 0.826 56.923 56.100 -0.006 0.000 0.976 153 R CB -0.794 29.507 30.300 0.001 0.000 0.870 153 R HN 0.169 nan 8.270 nan 0.000 0.445 154 L N 0.630 121.852 121.223 -0.002 0.000 2.102 154 L HA 0.051 4.394 4.340 0.004 0.000 0.202 154 L C 1.755 178.624 176.870 -0.001 0.000 1.076 154 L CA 1.529 56.371 54.840 0.004 0.000 0.761 154 L CB 0.106 42.172 42.059 0.013 0.000 0.921 154 L HN 0.175 nan 8.230 nan 0.000 0.444 155 I N -3.311 117.254 120.570 -0.008 0.000 4.082 155 I HA 0.593 4.765 4.170 0.004 0.000 0.337 155 I C 0.611 176.707 176.117 -0.035 0.000 1.352 155 I CA 0.064 61.357 61.300 -0.011 0.000 1.097 155 I CB -0.138 37.862 38.000 0.001 0.000 1.048 155 I HN 0.218 nan 8.210 nan 0.000 0.393 156 G N 1.199 109.976 108.800 -0.037 0.000 2.675 156 G HA2 -0.189 3.773 3.960 0.004 0.000 0.686 156 G HA3 -0.189 3.773 3.960 0.004 0.000 0.686 156 G C -0.083 174.779 174.900 -0.064 0.000 1.215 156 G CA -0.289 44.784 45.100 -0.045 0.000 0.777 156 G HN 0.158 nan 8.290 nan 0.000 0.638 157 V N 1.957 121.837 119.914 -0.057 0.000 2.427 157 V HA 0.112 4.234 4.120 0.004 0.000 0.248 157 V C 2.716 178.750 176.094 -0.101 0.000 1.051 157 V CA 3.353 65.612 62.300 -0.068 0.000 1.048 157 V CB -0.873 30.924 31.823 -0.043 0.000 0.666 157 V HN 1.914 nan 8.190 nan 0.000 0.456 158 G N -0.189 108.556 108.800 -0.092 0.000 2.433 158 G HA2 -0.341 3.622 3.960 0.004 0.000 0.216 158 G HA3 -0.341 3.622 3.960 0.004 0.000 0.216 158 G C 1.645 176.448 174.900 -0.161 0.000 1.186 158 G CA 1.003 46.038 45.100 -0.108 0.000 0.779 158 G HN 0.490 nan 8.290 nan 0.000 0.543 159 R N 1.101 121.494 120.500 -0.178 0.000 2.075 159 R HA 0.135 4.477 4.340 0.004 0.000 0.232 159 R C 2.758 178.918 176.300 -0.234 0.000 1.126 159 R CA 1.778 57.726 56.100 -0.253 0.000 0.963 159 R CB -0.904 29.215 30.300 -0.302 0.000 0.858 159 R HN 0.249 nan 8.270 nan 0.000 0.435 160 A N 0.652 123.361 122.820 -0.185 0.000 1.908 160 A HA -0.185 4.137 4.320 0.004 0.000 0.218 160 A C 2.011 179.432 177.584 -0.272 0.000 1.181 160 A CA 1.807 53.740 52.037 -0.174 0.000 0.627 160 A CB -0.427 18.497 19.000 -0.126 0.000 0.818 160 A HN 0.393 nan 8.150 nan 0.000 0.445 161 K N -0.349 119.835 120.400 -0.361 0.000 2.025 161 K HA -0.182 4.140 4.320 0.004 0.000 0.207 161 K C 2.056 178.207 176.600 -0.749 0.000 1.049 161 K CA 1.669 57.515 56.287 -0.735 0.000 0.933 161 K CB -0.175 31.957 32.500 -0.614 0.000 0.714 161 K HN 0.755 nan 8.250 nan 0.000 0.438 162 E N 1.377 121.356 120.200 -0.369 0.000 2.110 162 E HA -0.184 4.169 4.350 0.004 0.000 0.193 162 E C 1.831 178.342 176.600 -0.149 0.000 0.988 162 E CA 1.214 57.498 56.400 -0.195 0.000 0.804 162 E CB -0.650 28.972 29.700 -0.131 0.000 0.745 162 E HN 0.206 nan 8.360 nan 0.000 0.458 163 L N 0.148 121.268 121.223 -0.172 0.000 2.027 163 L HA -0.076 4.267 4.340 0.004 0.000 0.206 163 L C 2.661 179.491 176.870 -0.067 0.000 1.074 163 L CA 1.218 56.002 54.840 -0.094 0.000 0.745 163 L CB -0.364 41.645 42.059 -0.084 0.000 0.898 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 I N -1.572 118.920 120.570 -0.129 0.000 2.252 164 I HA -0.288 3.884 4.170 0.004 0.000 0.245 164 I C 2.418 178.579 176.117 0.072 0.000 1.102 164 I CA 1.119 62.386 61.300 -0.056 0.000 1.385 164 I CB -0.269 37.679 38.000 -0.087 0.000 1.064 164 I HN 0.156 nan 8.210 nan 0.000 0.414 165 Y N 0.841 121.136 120.300 -0.009 0.000 2.242 165 Y HA -0.186 4.366 4.550 0.003 0.000 0.291 165 Y C 3.046 178.944 175.900 -0.003 0.000 1.137 165 Y CA 1.377 59.473 58.100 -0.007 0.000 1.181 165 Y CB -1.765 36.688 38.460 -0.010 0.000 0.989 165 Y HN 0.306 nan 8.280 nan 0.000 0.527 166 T N -4.096 110.543 114.554 0.142 0.000 3.014 166 T HA 0.217 4.570 4.350 0.004 0.000 0.263 166 T C 1.924 176.661 174.700 0.061 0.000 1.078 166 T CA 0.728 62.879 62.100 0.084 0.000 1.135 166 T CB -0.674 68.227 68.868 0.054 0.000 0.895 166 T HN 0.460 nan 8.240 nan 0.000 0.480 167 G N 2.996 111.828 108.800 0.053 0.000 2.179 167 G HA2 -0.330 3.633 3.960 0.004 0.000 0.257 167 G HA3 -0.330 3.633 3.960 0.004 0.000 0.257 167 G C 0.117 175.039 174.900 0.037 0.000 1.010 167 G CA 0.265 45.390 45.100 0.042 0.000 0.736 167 G HN 1.079 nan 8.290 nan 0.000 0.513 168 R N -0.534 119.988 120.500 0.035 0.000 2.582 168 R HA 0.602 4.945 4.340 0.004 0.000 0.271 168 R C 0.148 176.473 176.300 0.042 0.000 1.078 168 R CA -0.602 55.521 56.100 0.038 0.000 1.127 168 R CB 0.949 31.273 30.300 0.040 0.000 1.038 168 R HN 0.287 nan 8.270 nan 0.000 0.500 169 R N 2.317 122.841 120.500 0.041 0.000 2.404 169 R HA 0.409 4.751 4.340 0.004 0.000 0.291 169 R C 0.063 176.391 176.300 0.047 0.000 1.025 169 R CA -0.596 55.528 56.100 0.041 0.000 0.991 169 R CB 1.041 31.361 30.300 0.033 0.000 1.053 169 R HN 0.710 nan 8.270 nan 0.000 0.479 170 I N -1.808 118.791 120.570 0.048 0.000 2.785 170 I HA 0.489 4.661 4.170 0.004 0.000 0.302 170 I C 0.187 176.307 176.117 0.005 0.000 1.069 170 I CA -0.998 60.329 61.300 0.045 0.000 1.045 170 I CB 2.283 40.343 38.000 0.101 0.000 1.236 170 I HN 0.590 nan 8.210 nan 0.000 0.429 171 S N 3.482 119.168 115.700 -0.023 0.000 2.624 171 S HA 0.498 4.971 4.470 0.004 0.000 0.263 171 S C 1.236 175.799 174.600 -0.063 0.000 1.287 171 S CA -0.072 58.106 58.200 -0.037 0.000 0.990 171 S CB 1.491 64.665 63.200 -0.043 0.000 0.950 171 S HN 1.003 nan 8.310 nan 0.000 0.561 172 A N 0.569 123.357 122.820 -0.054 0.000 1.933 172 A HA -0.083 4.239 4.320 0.004 0.000 0.218 172 A C 2.227 179.755 177.584 -0.093 0.000 1.175 172 A CA 1.644 53.643 52.037 -0.063 0.000 0.628 172 A CB -1.123 17.851 19.000 -0.042 0.000 0.814 172 A HN 0.808 nan 8.150 nan 0.000 0.444 173 Q N 0.015 119.757 119.800 -0.096 0.000 2.084 173 Q HA -0.142 4.201 4.340 0.004 0.000 0.202 173 Q C 1.903 177.778 176.000 -0.209 0.000 0.978 173 Q CA 1.966 57.699 55.803 -0.118 0.000 0.844 173 Q CB -0.302 28.383 28.738 -0.088 0.000 0.898 173 Q HN 0.806 nan 8.270 nan 0.000 0.426 174 E N 0.040 120.080 120.200 -0.267 0.000 2.072 174 E HA -0.139 4.213 4.350 0.004 0.000 0.191 174 E C 1.951 178.103 176.600 -0.748 0.000 0.985 174 E CA 0.855 56.927 56.400 -0.546 0.000 0.801 174 E CB -0.211 29.244 29.700 -0.408 0.000 0.750 174 E HN 0.381 nan 8.360 nan 0.000 0.452 175 A N 1.785 124.395 122.820 -0.351 0.000 1.908 175 A HA -0.269 4.054 4.320 0.004 0.000 0.218 175 A C 2.071 179.556 177.584 -0.165 0.000 1.181 175 A CA 1.696 53.624 52.037 -0.183 0.000 0.627 175 A CB -0.410 18.544 19.000 -0.076 0.000 0.818 175 A HN 0.058 nan 8.150 nan 0.000 0.445 176 K N -0.461 119.836 120.400 -0.172 0.000 2.057 176 K HA -0.203 4.120 4.320 0.004 0.000 0.207 176 K C 2.115 178.632 176.600 -0.139 0.000 1.049 176 K CA 1.649 57.857 56.287 -0.131 0.000 0.931 176 K CB -0.176 32.256 32.500 -0.113 0.000 0.714 176 K HN 0.657 nan 8.250 nan 0.000 0.440 177 E N -0.498 119.571 120.200 -0.218 0.000 2.118 177 E HA -0.206 4.147 4.350 0.004 0.000 0.195 177 E C 1.306 177.895 176.600 -0.018 0.000 0.992 177 E CA 1.248 57.548 56.400 -0.165 0.000 0.804 177 E CB -0.011 29.534 29.700 -0.258 0.000 0.741 177 E HN 0.373 nan 8.360 nan 0.000 0.458 178 Y N -0.853 119.424 120.300 -0.037 0.000 2.544 178 Y HA 0.264 4.815 4.550 0.003 0.000 0.286 178 Y C 1.727 177.602 175.900 -0.042 0.000 1.141 178 Y CA 0.527 58.605 58.100 -0.037 0.000 1.299 178 Y CB 0.153 38.592 38.460 -0.034 0.000 1.030 178 Y HN 0.218 nan 8.280 nan 0.000 0.543 179 G N 0.005 108.849 108.800 0.075 0.000 2.141 179 G HA2 -0.302 3.661 3.960 0.004 0.000 0.242 179 G HA3 -0.302 3.661 3.960 0.004 0.000 0.242 179 G C 0.931 175.843 174.900 0.020 0.000 0.982 179 G CA 0.491 45.601 45.100 0.017 0.000 0.662 179 G HN 0.395 nan 8.290 nan 0.000 0.527 180 L N 0.539 121.788 121.223 0.044 0.000 2.131 180 L HA 0.492 4.834 4.340 0.004 0.000 0.206 180 L C 1.481 178.355 176.870 0.008 0.000 1.087 180 L CA 2.040 56.901 54.840 0.035 0.000 0.767 180 L CB 0.145 42.241 42.059 0.063 0.000 0.917 180 L HN 0.886 nan 8.230 nan 0.000 0.441 181 V N -3.531 116.374 119.914 -0.015 0.000 2.769 181 V HA 0.542 4.665 4.120 0.004 0.000 0.312 181 V C 0.579 176.644 176.094 -0.049 0.000 1.061 181 V CA -0.614 61.680 62.300 -0.010 0.000 0.931 181 V CB 1.782 33.594 31.823 -0.018 0.000 1.010 181 V HN 0.119 nan 8.190 nan 0.000 0.433 182 E N 2.467 122.646 120.200 -0.035 0.000 2.340 182 E HA 0.369 4.721 4.350 0.004 0.000 0.194 182 E C -0.626 175.595 176.600 -0.632 0.000 0.996 182 E CA 0.897 57.118 56.400 -0.299 0.000 0.869 182 E CB 0.164 29.698 29.700 -0.278 0.000 0.835 182 E HN 0.736 nan 8.360 nan 0.000 0.493 183 F N -1.032 118.926 119.950 0.013 0.000 2.588 183 F HA 0.526 5.056 4.527 0.004 0.000 0.310 183 F C -0.722 175.067 175.800 -0.019 0.000 1.082 183 F CA -1.312 56.686 58.000 -0.003 0.000 0.929 183 F CB 1.790 40.802 39.000 0.020 0.000 1.254 183 F HN -0.449 nan 8.300 nan 0.000 0.455 184 V N 2.988 122.993 119.914 0.153 0.000 2.577 184 V HA 0.780 4.903 4.120 0.004 0.000 0.303 184 V C -0.892 175.233 176.094 0.051 0.000 1.042 184 V CA -0.772 61.566 62.300 0.064 0.000 0.872 184 V CB 1.928 33.756 31.823 0.008 0.000 0.998 184 V HN 0.705 nan 8.190 nan 0.000 0.423 185 V N 3.097 123.019 119.914 0.014 0.000 3.130 185 V HA 0.807 4.930 4.120 0.004 0.000 0.310 185 V C -2.979 173.072 176.094 -0.072 0.000 1.158 185 V CA -2.949 59.333 62.300 -0.030 0.000 1.029 185 V CB 2.361 34.155 31.823 -0.048 0.000 1.057 185 V HN 0.613 nan 8.190 nan 0.000 0.436 186 P HA 0.161 nan 4.420 nan 0.000 0.269 186 P C 0.869 178.038 177.300 -0.218 0.000 1.209 186 P CA 0.214 63.200 63.100 -0.191 0.000 0.776 186 P CB 1.112 32.574 31.700 -0.398 0.000 0.876 187 V N 3.598 123.474 119.914 -0.064 0.000 2.392 187 V HA -0.267 3.856 4.120 0.004 0.000 0.249 187 V C 2.051 178.138 176.094 -0.012 0.000 1.059 187 V CA 2.172 64.467 62.300 -0.009 0.000 1.051 187 V CB -1.352 30.504 31.823 0.055 0.000 0.658 187 V HN 0.694 nan 8.190 nan 0.000 0.455 188 H N -0.922 118.153 119.070 0.008 0.000 2.545 188 H HA -0.009 4.549 4.556 0.004 0.000 0.282 188 H C 1.633 176.963 175.328 0.004 0.000 1.020 188 H CA 1.287 57.339 56.048 0.006 0.000 1.243 188 H CB -0.280 29.485 29.762 0.005 0.000 1.377 188 H HN 0.493 nan 8.280 nan 0.000 0.581 189 L N 0.514 121.540 121.223 -0.328 0.000 2.766 189 L HA 0.070 4.413 4.340 0.004 0.000 0.242 189 L C 1.987 178.788 176.870 -0.115 0.000 1.136 189 L CA -0.212 54.509 54.840 -0.198 0.000 0.933 189 L CB 0.270 42.172 42.059 -0.263 0.000 1.241 189 L HN 0.086 nan 8.230 nan 0.000 0.522 190 L N 0.625 121.794 121.223 -0.091 0.000 2.017 190 L HA -0.204 4.138 4.340 0.004 0.000 0.208 190 L C 2.317 179.163 176.870 -0.040 0.000 1.073 190 L CA 2.025 56.832 54.840 -0.055 0.000 0.745 190 L CB -0.330 41.711 42.059 -0.029 0.000 0.894 190 L HN 0.284 nan 8.230 nan 0.000 0.432 191 E N -0.506 119.679 120.200 -0.025 0.000 2.051 191 E HA -0.294 4.059 4.350 0.004 0.000 0.192 191 E C 2.039 178.623 176.600 -0.028 0.000 0.991 191 E CA 1.462 57.851 56.400 -0.018 0.000 0.799 191 E CB -0.144 29.553 29.700 -0.005 0.000 0.748 191 E HN 0.804 nan 8.360 nan 0.000 0.449 192 E N 0.316 120.498 120.200 -0.030 0.000 2.106 192 E HA -0.239 4.114 4.350 0.004 0.000 0.192 192 E C 2.046 178.617 176.600 -0.049 0.000 0.984 192 E CA 1.181 57.562 56.400 -0.031 0.000 0.806 192 E CB -0.123 29.564 29.700 -0.022 0.000 0.750 192 E HN -0.048 nan 8.360 nan 0.000 0.458 193 K N 1.422 121.782 120.400 -0.067 0.000 2.057 193 K HA -0.056 4.266 4.320 0.004 0.000 0.207 193 K C 2.075 178.606 176.600 -0.114 0.000 1.049 193 K CA 1.678 57.904 56.287 -0.102 0.000 0.931 193 K CB -0.603 31.828 32.500 -0.115 0.000 0.714 193 K HN 0.235 nan 8.250 nan 0.000 0.440 194 A N 0.521 123.291 122.820 -0.085 0.000 1.902 194 A HA -0.075 4.247 4.320 0.004 0.000 0.217 194 A C 2.263 179.813 177.584 -0.056 0.000 1.181 194 A CA 1.622 53.614 52.037 -0.074 0.000 0.623 194 A CB -0.621 18.346 19.000 -0.056 0.000 0.818 194 A HN 0.347 nan 8.150 nan 0.000 0.443 195 I N -0.555 119.989 120.570 -0.043 0.000 2.252 195 I HA -0.237 3.935 4.170 0.004 0.000 0.245 195 I C 2.475 178.579 176.117 -0.021 0.000 1.102 195 I CA 1.484 62.769 61.300 -0.026 0.000 1.385 195 I CB -0.382 37.607 38.000 -0.018 0.000 1.064 195 I HN 0.426 nan 8.210 nan 0.000 0.414 196 E N 0.792 120.972 120.200 -0.035 0.000 2.106 196 E HA -0.172 4.180 4.350 0.004 0.000 0.192 196 E C 2.286 178.868 176.600 -0.030 0.000 0.984 196 E CA 1.129 57.511 56.400 -0.030 0.000 0.806 196 E CB 0.011 29.688 29.700 -0.038 0.000 0.750 196 E HN 0.502 nan 8.360 nan 0.000 0.458 197 I N 0.990 121.527 120.570 -0.055 0.000 2.252 197 I HA -0.221 3.952 4.170 0.004 0.000 0.245 197 I C 2.553 178.696 176.117 0.043 0.000 1.102 197 I CA 0.749 62.034 61.300 -0.024 0.000 1.385 197 I CB -0.288 37.675 38.000 -0.061 0.000 1.064 197 I HN 0.068 nan 8.210 nan 0.000 0.414 198 A N 0.652 123.486 122.820 0.023 0.000 1.908 198 A HA -0.237 4.086 4.320 0.004 0.000 0.218 198 A C 2.199 179.811 177.584 0.046 0.000 1.181 198 A CA 1.755 53.811 52.037 0.031 0.000 0.627 198 A CB -0.595 18.405 19.000 0.001 0.000 0.818 198 A HN 0.439 nan 8.150 nan 0.000 0.445 199 E N -0.662 119.561 120.200 0.038 0.000 2.110 199 E HA -0.228 4.125 4.350 0.004 0.000 0.193 199 E C 2.090 178.723 176.600 0.056 0.000 0.988 199 E CA 1.392 57.824 56.400 0.053 0.000 0.804 199 E CB -0.092 29.632 29.700 0.040 0.000 0.745 199 E HN 0.497 nan 8.360 nan 0.000 0.458 200 K N 1.524 121.952 120.400 0.046 0.000 2.026 200 K HA -0.128 4.195 4.320 0.004 0.000 0.208 200 K C 1.782 178.421 176.600 0.064 0.000 1.048 200 K CA 1.302 57.619 56.287 0.050 0.000 0.929 200 K CB -0.408 32.116 32.500 0.040 0.000 0.713 200 K HN 0.085 nan 8.250 nan 0.000 0.439 201 I N 0.555 121.168 120.570 0.073 0.000 2.286 201 I HA -0.242 3.930 4.170 0.004 0.000 0.248 201 I C 2.216 178.366 176.117 0.055 0.000 1.115 201 I CA 1.218 62.564 61.300 0.076 0.000 1.392 201 I CB -0.418 37.646 38.000 0.107 0.000 1.065 201 I HN 0.244 nan 8.210 nan 0.000 0.418 202 A N 0.625 123.478 122.820 0.055 0.000 2.019 202 A HA -0.192 4.130 4.320 0.004 0.000 0.219 202 A C 2.414 180.006 177.584 0.014 0.000 1.164 202 A CA 1.957 54.013 52.037 0.032 0.000 0.644 202 A CB -0.647 18.408 19.000 0.092 0.000 0.805 202 A HN 0.542 nan 8.150 nan 0.000 0.449 203 S N -0.265 115.472 115.700 0.061 0.000 2.527 203 S HA 0.029 4.502 4.470 0.004 0.000 0.222 203 S C 0.670 175.381 174.600 0.185 0.000 0.985 203 S CA -0.196 58.059 58.200 0.092 0.000 0.921 203 S CB -0.333 62.914 63.200 0.079 0.000 0.772 203 S HN 0.473 nan 8.310 nan 0.000 0.529 204 N N 2.000 120.777 118.700 0.129 0.000 2.408 204 N HA 0.414 5.157 4.740 0.004 0.000 0.260 204 N C 0.249 175.739 175.510 -0.033 0.000 1.242 204 N CA 0.182 53.294 53.050 0.104 0.000 0.959 204 N CB 0.116 38.623 38.487 0.034 0.000 1.201 204 N HN 0.358 nan 8.380 nan 0.000 0.511 205 G N 0.828 109.396 108.800 -0.387 0.000 2.298 205 G HA2 0.119 4.082 3.960 0.004 0.000 0.263 205 G HA3 0.119 4.082 3.960 0.004 0.000 0.263 205 G C -1.381 173.379 174.900 -0.234 0.000 1.229 205 G CA -0.762 43.992 45.100 -0.577 0.000 0.976 205 G HN 0.388 nan 8.290 nan 0.000 0.459 206 P HA -0.108 nan 4.420 nan 0.000 0.219 206 P C 1.905 179.161 177.300 -0.073 0.000 1.150 206 P CA 0.646 63.697 63.100 -0.082 0.000 0.814 206 P CB 0.387 32.050 31.700 -0.062 0.000 0.787 207 I N -0.089 120.428 120.570 -0.088 0.000 2.252 207 I HA -0.193 3.980 4.170 0.004 0.000 0.245 207 I C 2.550 178.620 176.117 -0.079 0.000 1.102 207 I CA 1.346 62.604 61.300 -0.070 0.000 1.385 207 I CB -0.788 37.170 38.000 -0.069 0.000 1.064 207 I HN -0.088 nan 8.210 nan 0.000 0.414 208 A N 0.516 123.265 122.820 -0.119 0.000 1.902 208 A HA -0.135 4.187 4.320 0.004 0.000 0.217 208 A C 2.430 179.976 177.584 -0.063 0.000 1.181 208 A CA 1.613 53.586 52.037 -0.108 0.000 0.623 208 A CB -0.914 17.990 19.000 -0.161 0.000 0.818 208 A HN 0.223 nan 8.150 nan 0.000 0.443 209 V N 0.166 120.044 119.914 -0.060 0.000 2.295 209 V HA -0.267 3.856 4.120 0.004 0.000 0.246 209 V C 2.660 178.751 176.094 -0.006 0.000 1.049 209 V CA 2.215 64.503 62.300 -0.021 0.000 1.024 209 V CB -0.834 30.982 31.823 -0.011 0.000 0.648 209 V HN 0.514 nan 8.190 nan 0.000 0.447 210 R N -0.387 120.104 120.500 -0.014 0.000 2.081 210 R HA -0.100 4.242 4.340 0.004 0.000 0.235 210 R C 2.311 178.610 176.300 -0.002 0.000 1.131 210 R CA 1.413 57.511 56.100 -0.004 0.000 0.960 210 R CB -0.488 29.807 30.300 -0.007 0.000 0.856 210 R HN 0.411 nan 8.270 nan 0.000 0.436 211 L N 0.202 121.418 121.223 -0.012 0.000 2.093 211 L HA -0.141 4.201 4.340 0.004 0.000 0.208 211 L C 2.689 179.563 176.870 0.006 0.000 1.085 211 L CA 1.084 55.921 54.840 -0.006 0.000 0.755 211 L CB -0.523 41.526 42.059 -0.016 0.000 0.904 211 L HN 0.242 nan 8.230 nan 0.000 0.435 212 A N 0.192 123.015 122.820 0.006 0.000 1.902 212 A HA -0.271 4.051 4.320 0.004 0.000 0.217 212 A C 2.377 179.975 177.584 0.023 0.000 1.181 212 A CA 2.050 54.097 52.037 0.017 0.000 0.623 212 A CB -0.455 18.555 19.000 0.017 0.000 0.818 212 A HN 0.345 nan 8.150 nan 0.000 0.443 213 K N -0.127 120.288 120.400 0.025 0.000 2.032 213 K HA -0.208 4.114 4.320 0.004 0.000 0.209 213 K C 1.915 178.529 176.600 0.024 0.000 1.048 213 K CA 1.809 58.114 56.287 0.031 0.000 0.927 213 K CB -0.217 32.302 32.500 0.032 0.000 0.712 213 K HN 0.628 nan 8.250 nan 0.000 0.441 214 E N -0.097 120.113 120.200 0.017 0.000 2.051 214 E HA -0.189 4.164 4.350 0.004 0.000 0.192 214 E C 2.027 178.636 176.600 0.014 0.000 0.991 214 E CA 1.073 57.481 56.400 0.014 0.000 0.799 214 E CB -0.138 29.568 29.700 0.010 0.000 0.748 214 E HN 0.462 nan 8.360 nan 0.000 0.449 215 A N 1.197 124.026 122.820 0.015 0.000 1.877 215 A HA -0.172 4.150 4.320 0.004 0.000 0.216 215 A C 2.183 179.774 177.584 0.012 0.000 1.186 215 A CA 1.142 53.187 52.037 0.013 0.000 0.620 215 A CB -0.586 18.425 19.000 0.017 0.000 0.822 215 A HN 0.122 nan 8.150 nan 0.000 0.443 216 I N -0.224 120.356 120.570 0.016 0.000 2.163 216 I HA -0.216 3.957 4.170 0.004 0.000 0.240 216 I C 2.678 178.806 176.117 0.017 0.000 1.081 216 I CA 1.576 62.887 61.300 0.017 0.000 1.353 216 I CB -0.347 37.668 38.000 0.024 0.000 1.054 216 I HN 0.225 nan 8.210 nan 0.000 0.407 217 S N 0.747 116.460 115.700 0.021 0.000 2.383 217 S HA -0.103 4.369 4.470 0.004 0.000 0.227 217 S C 1.730 176.339 174.600 0.015 0.000 1.026 217 S CA 1.168 59.380 58.200 0.020 0.000 0.981 217 S CB -0.293 62.920 63.200 0.022 0.000 0.818 217 S HN 0.441 nan 8.310 nan 0.000 0.472 218 N N 1.048 119.756 118.700 0.013 0.000 2.305 218 N HA 0.042 4.785 4.740 0.004 0.000 0.179 218 N C 1.989 177.503 175.510 0.008 0.000 1.019 218 N CA 0.991 54.047 53.050 0.010 0.000 0.869 218 N CB -0.631 37.862 38.487 0.009 0.000 1.000 218 N HN 0.451 nan 8.380 nan 0.000 0.431 219 G N 1.426 110.230 108.800 0.006 0.000 2.432 219 G HA2 -0.188 3.775 3.960 0.004 0.000 0.219 219 G HA3 -0.188 3.775 3.960 0.004 0.000 0.219 219 G C 1.467 176.370 174.900 0.004 0.000 1.135 219 G CA 0.236 45.337 45.100 0.003 0.000 0.767 219 G HN 0.208 nan 8.290 nan 0.000 0.550 220 I N 0.441 121.015 120.570 0.007 0.000 2.756 220 I HA -0.023 4.149 4.170 0.004 0.000 0.262 220 I C 2.095 178.216 176.117 0.008 0.000 1.225 220 I CA 0.626 61.930 61.300 0.007 0.000 1.472 220 I CB 0.025 38.030 38.000 0.009 0.000 1.094 220 I HN 0.084 nan 8.210 nan 0.000 0.454 221 Q N 0.030 119.835 119.800 0.009 0.000 2.451 221 Q HA 0.151 4.493 4.340 0.004 0.000 0.206 221 Q C 0.689 176.695 176.000 0.010 0.000 0.947 221 Q CA 0.598 56.406 55.803 0.009 0.000 0.937 221 Q CB -0.463 28.281 28.738 0.009 0.000 1.025 221 Q HN 0.479 nan 8.270 nan 0.000 0.511 222 V N -2.596 117.325 119.914 0.011 0.000 3.139 222 V HA 0.447 4.570 4.120 0.004 0.000 0.310 222 V C -0.332 175.773 176.094 0.018 0.000 1.260 222 V CA -1.307 61.002 62.300 0.015 0.000 1.064 222 V CB 1.426 33.260 31.823 0.017 0.000 1.160 222 V HN 0.126 nan 8.190 nan 0.000 0.470 223 D N 0.299 120.716 120.400 0.027 0.000 2.382 223 D HA 0.020 4.663 4.640 0.004 0.000 0.240 223 D C 1.083 177.408 176.300 0.042 0.000 1.146 223 D CA -0.236 53.786 54.000 0.036 0.000 0.897 223 D CB 1.783 42.613 40.800 0.049 0.000 1.197 223 D HN 0.616 nan 8.370 nan 0.000 0.432 224 L N 1.736 122.983 121.223 0.041 0.000 2.013 224 L HA -0.272 4.071 4.340 0.004 0.000 0.212 224 L C 2.389 179.283 176.870 0.040 0.000 1.073 224 L CA 1.890 56.750 54.840 0.032 0.000 0.753 224 L CB -1.051 41.026 42.059 0.030 0.000 0.890 224 L HN 0.671 nan 8.230 nan 0.000 0.432 225 H N -1.014 118.051 119.070 -0.007 0.000 2.289 225 H HA -0.169 4.389 4.556 0.004 0.000 0.296 225 H C 1.825 177.149 175.328 -0.007 0.000 1.091 225 H CA 2.239 58.282 56.048 -0.008 0.000 1.274 225 H CB -0.000 29.757 29.762 -0.007 0.000 1.364 225 H HN 0.428 nan 8.280 nan 0.000 0.490 226 T N -0.246 114.337 114.554 0.049 0.000 2.746 226 T HA -0.095 4.257 4.350 0.004 0.000 0.267 226 T C 2.140 176.809 174.700 -0.051 0.000 1.039 226 T CA 1.041 63.139 62.100 -0.003 0.000 1.142 226 T CB -0.811 68.086 68.868 0.049 0.000 0.866 226 T HN 0.562 nan 8.240 nan 0.000 0.444 227 G N 1.584 110.365 108.800 -0.031 0.000 2.440 227 G HA2 -0.164 3.799 3.960 0.004 0.000 0.218 227 G HA3 -0.164 3.799 3.960 0.004 0.000 0.218 227 G C 1.470 176.336 174.900 -0.057 0.000 1.154 227 G CA 0.578 45.659 45.100 -0.031 0.000 0.767 227 G HN 0.454 nan 8.290 nan 0.000 0.552 228 L N 0.135 121.301 121.223 -0.095 0.000 2.083 228 L HA -0.006 4.337 4.340 0.004 0.000 0.209 228 L C 1.841 178.635 176.870 -0.126 0.000 1.083 228 L CA 0.393 55.164 54.840 -0.115 0.000 0.752 228 L CB -0.444 41.528 42.059 -0.145 0.000 0.899 228 L HN 0.228 nan 8.230 nan 0.000 0.433 232 K N 1.090 121.484 120.400 -0.010 0.000 2.032 232 K HA -0.249 4.074 4.320 0.004 0.000 0.209 232 K C 2.125 178.760 176.600 0.057 0.000 1.048 232 K CA 2.211 58.499 56.287 0.001 0.000 0.927 232 K CB -0.036 32.441 32.500 -0.039 0.000 0.712 232 K HN -0.038 nan 8.250 nan 0.000 0.441 233 Q N 0.354 120.173 119.800 0.031 0.000 2.079 233 Q HA -0.060 4.283 4.340 0.004 0.000 0.200 233 Q C 1.736 177.765 176.000 0.048 0.000 0.974 233 Q CA 1.928 57.752 55.803 0.035 0.000 0.840 233 Q CB -0.362 28.384 28.738 0.014 0.000 0.898 233 Q HN 0.419 nan 8.270 nan 0.000 0.430 234 A N -0.670 122.181 122.820 0.051 0.000 1.908 234 A HA -0.212 4.111 4.320 0.004 0.000 0.218 234 A C 2.013 179.639 177.584 0.070 0.000 1.181 234 A CA 1.545 53.610 52.037 0.047 0.000 0.627 234 A CB -1.132 17.893 19.000 0.042 0.000 0.818 234 A HN 0.623 nan 8.150 nan 0.000 0.445 235 Y N 0.876 121.164 120.300 -0.021 0.000 2.274 235 Y HA -0.183 4.369 4.550 0.004 0.000 0.290 235 Y C 2.234 178.126 175.900 -0.012 0.000 1.145 235 Y CA 1.936 60.024 58.100 -0.020 0.000 1.203 235 Y CB 0.058 38.504 38.460 -0.023 0.000 0.984 235 Y HN 0.350 nan 8.280 nan 0.000 0.533 236 E N -0.514 119.743 120.200 0.094 0.000 2.204 236 E HA -0.145 4.208 4.350 0.004 0.000 0.195 236 E C 2.328 178.908 176.600 -0.033 0.000 0.990 236 E CA 1.030 57.447 56.400 0.029 0.000 0.821 236 E CB -0.672 29.055 29.700 0.044 0.000 0.750 236 E HN 0.613 nan 8.360 nan 0.000 0.477 237 G N 1.072 109.848 108.800 -0.039 0.000 2.598 237 G HA2 -0.103 3.860 3.960 0.004 0.000 0.215 237 G HA3 -0.103 3.860 3.960 0.004 0.000 0.215 237 G C 1.653 176.506 174.900 -0.079 0.000 1.131 237 G CA 1.029 46.101 45.100 -0.047 0.000 0.785 237 G HN 0.308 nan 8.290 nan 0.000 0.539 238 V N -0.898 118.922 119.914 -0.157 0.000 3.455 238 V HA 0.222 4.345 4.120 0.004 0.000 0.250 238 V C 2.499 178.468 176.094 -0.210 0.000 1.230 238 V CA 0.564 62.747 62.300 -0.195 0.000 1.105 238 V CB -0.410 31.255 31.823 -0.264 0.000 0.850 238 V HN 0.370 nan 8.190 nan 0.000 0.461 239 I N -1.125 119.288 120.570 -0.261 0.000 2.454 239 I HA -0.180 3.993 4.170 0.004 0.000 0.254 239 I C 2.413 178.498 176.117 -0.054 0.000 1.156 239 I CA 2.353 63.538 61.300 -0.192 0.000 1.433 239 I CB -0.942 36.956 38.000 -0.172 0.000 1.082 239 I HN 0.378 nan 8.210 nan 0.000 0.432 240 H N 2.501 121.515 119.070 -0.093 0.000 2.551 240 H HA 0.153 4.712 4.556 0.004 0.000 0.271 240 H C 0.375 175.674 175.328 -0.047 0.000 0.984 240 H CA 0.605 56.620 56.048 -0.054 0.000 1.164 240 H CB 0.086 29.825 29.762 -0.039 0.000 1.437 240 H HN 0.469 nan 8.280 nan 0.000 0.550 241 T N -1.393 113.166 114.554 0.008 0.000 2.899 241 T HA 0.122 4.475 4.350 0.004 0.000 0.295 241 T C 1.264 175.939 174.700 -0.042 0.000 1.033 241 T CA -0.663 61.437 62.100 0.000 0.000 1.084 241 T CB 1.739 70.591 68.868 -0.026 0.000 0.979 241 T HN 0.168 nan 8.240 nan 0.000 0.532 242 K N 0.768 121.161 120.400 -0.013 0.000 2.155 242 K HA -0.084 4.239 4.320 0.004 0.000 0.203 242 K C 1.639 178.261 176.600 0.037 0.000 1.052 242 K CA 1.154 57.438 56.287 -0.004 0.000 0.948 242 K CB -0.108 32.400 32.500 0.013 0.000 0.728 242 K HN 0.589 nan 8.250 nan 0.000 0.448 243 D N 0.804 121.235 120.400 0.051 0.000 2.149 243 D HA -0.173 4.470 4.640 0.004 0.000 0.198 243 D C 1.847 178.210 176.300 0.106 0.000 0.990 243 D CA 0.996 55.074 54.000 0.131 0.000 0.839 243 D CB -0.077 40.727 40.800 0.007 0.000 0.948 243 D HN 0.160 nan 8.370 nan 0.000 0.460 244 R N 0.454 120.948 120.500 -0.010 0.000 2.091 244 R HA -0.099 4.243 4.340 0.004 0.000 0.238 244 R C 2.356 178.673 176.300 0.028 0.000 1.136 244 R CA 0.854 56.939 56.100 -0.024 0.000 0.959 244 R CB -0.271 29.979 30.300 -0.084 0.000 0.856 244 R HN 0.192 nan 8.270 nan 0.000 0.437 245 L N 0.420 121.654 121.223 0.018 0.000 2.046 245 L HA -0.148 4.195 4.340 0.004 0.000 0.208 245 L C 2.589 179.494 176.870 0.058 0.000 1.077 245 L CA 1.532 56.384 54.840 0.019 0.000 0.747 245 L CB -0.547 41.505 42.059 -0.010 0.000 0.896 245 L HN 0.263 nan 8.230 nan 0.000 0.432 246 E N 0.849 121.106 120.200 0.095 0.000 2.110 246 E HA -0.166 4.187 4.350 0.004 0.000 0.193 246 E C 2.103 178.775 176.600 0.119 0.000 0.988 246 E CA 1.523 57.975 56.400 0.087 0.000 0.804 246 E CB -0.387 29.364 29.700 0.086 0.000 0.745 246 E HN 0.329 nan 8.360 nan 0.000 0.458 247 G N 0.700 109.660 108.800 0.267 0.000 2.421 247 G HA2 -0.226 3.737 3.960 0.004 0.000 0.216 247 G HA3 -0.226 3.737 3.960 0.004 0.000 0.216 247 G C 1.612 176.615 174.900 0.172 0.000 1.171 247 G CA 1.017 46.288 45.100 0.286 0.000 0.775 247 G HN 0.308 nan 8.290 nan 0.000 0.543 248 L N -0.308 120.982 121.223 0.112 0.000 2.017 248 L HA -0.104 4.239 4.340 0.004 0.000 0.208 248 L C 2.946 179.895 176.870 0.131 0.000 1.073 248 L CA 1.551 56.447 54.840 0.092 0.000 0.745 248 L CB -0.467 41.616 42.059 0.041 0.000 0.894 248 L HN 0.239 nan 8.230 nan 0.000 0.432 249 Q N 0.169 120.021 119.800 0.088 0.000 2.084 249 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 249 Q C 2.192 178.232 176.000 0.067 0.000 0.978 249 Q CA 1.992 57.834 55.803 0.066 0.000 0.844 249 Q CB -0.242 28.516 28.738 0.034 0.000 0.898 249 Q HN 0.439 nan 8.270 nan 0.000 0.426 250 A N -0.464 122.394 122.820 0.064 0.000 1.902 250 A HA -0.167 4.156 4.320 0.004 0.000 0.217 250 A C 2.009 179.639 177.584 0.077 0.000 1.181 250 A CA 1.428 53.486 52.037 0.036 0.000 0.623 250 A CB -1.009 17.986 19.000 -0.008 0.000 0.818 250 A HN 0.582 nan 8.150 nan 0.000 0.443 251 F N 0.448 120.401 119.950 0.005 0.000 2.146 251 F HA -0.119 4.411 4.527 0.004 0.000 0.298 251 F C 2.231 178.035 175.800 0.006 0.000 1.096 251 F CA 2.186 60.192 58.000 0.011 0.000 1.275 251 F CB -0.064 38.950 39.000 0.024 0.000 1.008 251 F HN 0.183 nan 8.300 nan 0.000 0.480 252 K N 0.397 120.917 120.400 0.199 0.000 2.057 252 K HA -0.176 4.147 4.320 0.004 0.000 0.207 252 K C 1.532 178.121 176.600 -0.017 0.000 1.049 252 K CA 1.852 58.197 56.287 0.096 0.000 0.931 252 K CB -0.206 32.360 32.500 0.111 0.000 0.714 252 K HN 0.371 nan 8.250 nan 0.000 0.440 253 E N 0.567 120.758 120.200 -0.015 0.000 2.489 253 E HA -0.006 4.346 4.350 0.004 0.000 0.193 253 E C -0.656 175.900 176.600 -0.072 0.000 1.057 253 E CA -0.006 56.371 56.400 -0.037 0.000 0.866 253 E CB 0.253 29.941 29.700 -0.020 0.000 0.916 253 E HN 0.171 nan 8.360 nan 0.000 0.500 254 K N 1.220 121.544 120.400 -0.127 0.000 3.278 254 K HA -0.259 4.064 4.320 0.004 0.000 0.270 254 K C -0.234 176.310 176.600 -0.094 0.000 0.955 254 K CA 0.678 56.871 56.287 -0.157 0.000 0.723 254 K CB -1.469 30.935 32.500 -0.160 0.000 1.382 254 K HN 0.316 nan 8.250 nan 0.000 0.461 255 R N -2.199 118.258 120.500 -0.070 0.000 2.888 255 R HA 0.490 4.833 4.340 0.004 0.000 0.264 255 R C -0.788 175.482 176.300 -0.051 0.000 1.045 255 R CA -1.086 54.982 56.100 -0.054 0.000 0.962 255 R CB 0.875 31.147 30.300 -0.047 0.000 1.210 255 R HN -0.109 nan 8.270 nan 0.000 0.479 256 T N 3.146 117.668 114.554 -0.054 0.000 2.851 256 T HA 0.240 4.592 4.350 0.004 0.000 0.298 256 T C -1.792 172.831 174.700 -0.127 0.000 0.977 256 T CA -0.761 61.299 62.100 -0.067 0.000 1.126 256 T CB 0.665 69.502 68.868 -0.053 0.000 0.916 256 T HN 0.480 nan 8.240 nan 0.000 0.529 260 K N 0.701 121.191 120.400 0.150 0.000 2.477 260 K HA 0.442 4.764 4.320 0.004 0.000 0.208 260 K C 0.604 177.236 176.600 0.054 0.000 1.117 260 K CA 0.310 56.644 56.287 0.079 0.000 1.039 260 K CB 1.608 34.148 32.500 0.067 0.000 0.937 260 K HN 0.961 nan 8.250 nan 0.000 0.570 261 G N 2.309 111.134 108.800 0.042 0.000 2.289 261 G HA2 -0.250 3.712 3.960 0.004 0.000 0.280 261 G HA3 -0.250 3.712 3.960 0.004 0.000 0.280 261 G C -0.461 174.449 174.900 0.017 0.000 1.089 261 G CA 0.322 45.429 45.100 0.012 0.000 0.939 261 G HN 0.341 nan 8.290 nan 0.000 0.499 262 E N 0.000 120.214 120.200 0.023 0.000 2.725 262 E HA 0.000 4.353 4.350 0.004 0.000 0.291 262 E CA 0.000 56.415 56.400 0.025 0.000 0.976 262 E CB 0.000 29.720 29.700 0.034 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440