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 3e6m_1_D DATA FIRST_RESID 10 DATA SEQUENCE PSFPYGSPGE LNSFLPYLLT RITHIWSSEL NQALASEKLP TPKLRLLSSL DATA SEQUENCE SAYGELTVGQ LATLGVXEQS TTSRTVDQLV DEGLAARSIS DADQRKRTVV DATA SEQUENCE LTRKGKKKLA EISPLINDFH AELVGNVDPD KLQTCIEVLG EILKGKTDY 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.309 177.300 0.015 0.000 1.155 10 P CA 0.000 63.103 63.100 0.006 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 11 S N 0.941 116.654 115.700 0.022 0.000 2.661 11 S HA 0.658 5.128 4.470 0.000 0.000 0.265 11 S C 0.268 174.889 174.600 0.035 0.000 1.225 11 S CA -0.804 57.423 58.200 0.044 0.000 0.986 11 S CB 0.655 63.887 63.200 0.053 0.000 1.008 11 S HN 0.356 nan 8.310 nan 0.000 0.565 12 F N 2.787 122.687 119.950 -0.082 0.000 2.563 12 F HA 0.358 4.885 4.527 0.000 0.000 0.363 12 F C -1.857 173.791 175.800 -0.253 0.000 1.123 12 F CA -1.410 56.495 58.000 -0.158 0.000 1.307 12 F CB 0.575 39.508 39.000 -0.112 0.000 1.115 12 F HN 0.363 nan 8.300 nan 0.000 0.592 13 P HA 0.220 nan 4.420 nan 0.000 0.202 13 P C -1.479 174.935 177.300 -1.476 0.000 1.871 13 P CA 0.116 61.991 63.100 -2.042 0.000 1.068 13 P CB -0.064 29.838 31.700 -2.997 0.000 1.818 14 Y N -1.179 118.840 120.300 -0.469 0.000 2.926 14 Y HA 0.306 4.856 4.550 0.000 0.000 0.258 14 Y C 1.816 177.600 175.900 -0.194 0.000 1.110 14 Y CA -0.267 57.638 58.100 -0.324 0.000 1.224 14 Y CB 0.259 38.540 38.460 -0.300 0.000 1.276 14 Y HN 0.166 nan 8.280 nan 0.000 0.595 15 G N -0.035 108.736 108.800 -0.047 0.000 2.744 15 G HA2 0.306 4.266 3.960 0.000 0.000 0.211 15 G HA3 0.306 4.266 3.960 0.000 0.000 0.211 15 G C 0.393 175.281 174.900 -0.020 0.000 1.146 15 G CA 0.822 45.911 45.100 -0.017 0.000 0.787 15 G HN 0.257 nan 8.290 nan 0.000 0.534 16 S N -1.790 113.887 115.700 -0.038 0.000 2.636 16 S HA 0.515 4.985 4.470 0.000 0.000 0.268 16 S C -2.629 171.939 174.600 -0.053 0.000 1.159 16 S CA -0.909 57.272 58.200 -0.031 0.000 0.815 16 S CB 1.595 64.790 63.200 -0.009 0.000 1.130 16 S HN -0.148 nan 8.310 nan 0.000 0.471 17 P HA 0.031 nan 4.420 nan 0.000 0.214 17 P C 1.799 179.076 177.300 -0.039 0.000 1.163 17 P CA 2.038 65.109 63.100 -0.048 0.000 0.883 17 P CB -0.588 31.105 31.700 -0.012 0.000 0.788 18 G N 0.055 108.855 108.800 -0.000 0.000 2.491 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 18 G C 1.558 176.485 174.900 0.044 0.000 1.180 18 G CA 0.942 46.061 45.100 0.032 0.000 0.774 18 G HN 0.281 nan 8.290 nan 0.000 0.562 19 E N -0.466 119.747 120.200 0.022 0.000 2.058 19 E HA -0.133 4.217 4.350 0.000 0.000 0.194 19 E C 2.451 178.962 176.600 -0.148 0.000 0.997 19 E CA 0.959 57.379 56.400 0.034 0.000 0.801 19 E CB -0.223 29.464 29.700 -0.021 0.000 0.746 19 E HN 0.308 nan 8.360 nan 0.000 0.450 20 L N 1.774 122.840 121.223 -0.262 0.000 1.989 20 L HA -0.183 4.158 4.340 0.000 0.000 0.211 20 L C 1.024 177.785 176.870 -0.182 0.000 1.071 20 L CA 1.916 56.522 54.840 -0.389 0.000 0.749 20 L CB -0.620 41.166 42.059 -0.456 0.000 0.890 20 L HN -0.007 nan 8.230 nan 0.000 0.431 21 N N -1.012 117.656 118.700 -0.054 0.000 2.471 21 N HA 0.003 4.743 4.740 0.000 0.000 0.205 21 N C 0.672 176.336 175.510 0.256 0.000 1.251 21 N CA 0.694 53.912 53.050 0.281 0.000 0.843 21 N CB 0.070 38.705 38.487 0.246 0.000 1.044 21 N HN 0.270 nan 8.380 nan 0.000 0.461 22 S N -0.861 114.978 115.700 0.232 0.000 2.687 22 S HA 0.161 4.631 4.470 0.000 0.000 0.247 22 S C -0.202 174.608 174.600 0.349 0.000 1.050 22 S CA -0.614 57.738 58.200 0.254 0.000 1.063 22 S CB 0.295 63.656 63.200 0.268 0.000 1.039 22 S HN 0.301 nan 8.310 nan 0.000 0.580 23 F N 3.639 123.652 119.950 0.106 0.000 2.462 23 F HA 0.337 4.864 4.527 0.000 0.000 0.360 23 F C 0.983 176.857 175.800 0.123 0.000 1.134 23 F CA -1.704 56.318 58.000 0.037 0.000 1.148 23 F CB 0.181 39.006 39.000 -0.292 0.000 1.147 23 F HN 0.054 nan 8.300 nan 0.000 0.550 24 L N 8.271 129.394 121.223 -0.166 0.000 2.081 24 L HA -0.095 4.245 4.340 0.000 0.000 0.212 24 L C -1.114 175.551 176.870 -0.342 0.000 1.080 24 L CA 1.759 56.483 54.840 -0.193 0.000 0.754 24 L CB -0.952 41.024 42.059 -0.139 0.000 0.893 24 L HN 0.440 nan 8.230 nan 0.000 0.433 25 P HA -0.120 nan 4.420 nan 0.000 0.231 25 P C 0.762 177.934 177.300 -0.212 0.000 1.168 25 P CA 0.892 63.701 63.100 -0.485 0.000 0.779 25 P CB -0.129 31.213 31.700 -0.596 0.000 0.844 26 Y N 0.699 120.866 120.300 -0.222 0.000 2.153 26 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 26 Y C 2.042 177.947 175.900 0.009 0.000 1.119 26 Y CA 1.221 59.351 58.100 0.050 0.000 1.116 26 Y CB -1.146 37.439 38.460 0.208 0.000 1.004 26 Y HN -0.301 nan 8.280 nan 0.000 0.501 27 L N 0.149 121.218 121.223 -0.257 0.000 1.991 27 L HA -0.346 3.994 4.340 0.000 0.000 0.221 27 L C 2.607 179.320 176.870 -0.262 0.000 1.079 27 L CA 2.114 56.769 54.840 -0.308 0.000 0.778 27 L CB -1.041 40.972 42.059 -0.076 0.000 0.893 27 L HN 0.372 nan 8.230 nan 0.000 0.437 28 L N -0.894 120.222 121.223 -0.178 0.000 2.043 28 L HA -0.274 4.066 4.340 0.000 0.000 0.212 28 L C 2.554 179.356 176.870 -0.113 0.000 1.075 28 L CA 1.924 56.684 54.840 -0.132 0.000 0.752 28 L CB -0.730 41.257 42.059 -0.121 0.000 0.891 28 L HN 0.347 nan 8.230 nan 0.000 0.432 29 T N -1.597 112.880 114.554 -0.128 0.000 2.851 29 T HA -0.065 4.285 4.350 0.000 0.000 0.262 29 T C 2.036 176.697 174.700 -0.065 0.000 1.043 29 T CA 0.513 62.572 62.100 -0.068 0.000 1.140 29 T CB -0.047 68.805 68.868 -0.027 0.000 0.872 29 T HN 0.158 nan 8.240 nan 0.000 0.446 30 R N 1.100 121.484 120.500 -0.194 0.000 2.082 30 R HA 0.022 4.362 4.340 0.000 0.000 0.234 30 R C 2.442 178.736 176.300 -0.011 0.000 1.136 30 R CA 1.284 57.304 56.100 -0.132 0.000 0.935 30 R CB -1.135 28.979 30.300 -0.310 0.000 0.842 30 R HN 0.444 nan 8.270 nan 0.000 0.430 31 I N 0.349 120.881 120.570 -0.063 0.000 2.179 31 I HA -0.254 3.916 4.170 0.000 0.000 0.242 31 I C 2.269 178.412 176.117 0.043 0.000 1.088 31 I CA 1.504 62.800 61.300 -0.006 0.000 1.357 31 I CB -0.688 37.287 38.000 -0.042 0.000 1.051 31 I HN 0.157 nan 8.210 nan 0.000 0.409 32 T N -0.544 114.023 114.554 0.022 0.000 2.635 32 T HA -0.322 4.028 4.350 0.000 0.000 0.267 32 T C 1.864 176.630 174.700 0.110 0.000 1.040 32 T CA 2.283 64.416 62.100 0.055 0.000 1.156 32 T CB -0.530 68.355 68.868 0.028 0.000 0.863 32 T HN 0.503 nan 8.240 nan 0.000 0.430 33 H N 1.022 120.104 119.070 0.020 0.000 2.265 33 H HA -0.060 4.496 4.556 -0.000 0.000 0.295 33 H C 2.063 177.405 175.328 0.023 0.000 1.084 33 H CA 1.921 57.978 56.048 0.017 0.000 1.261 33 H CB -0.679 29.083 29.762 0.001 0.000 1.360 33 H HN 0.360 nan 8.280 nan 0.000 0.487 34 I N -0.239 120.264 120.570 -0.111 0.000 2.068 34 I HA -0.402 3.768 4.170 0.000 0.000 0.238 34 I C 2.592 178.622 176.117 -0.145 0.000 1.046 34 I CA 1.820 63.030 61.300 -0.151 0.000 1.306 34 I CB -0.709 37.309 38.000 0.029 0.000 1.023 34 I HN 0.525 nan 8.210 nan 0.000 0.399 35 W N 2.018 123.207 121.300 -0.185 0.000 2.304 35 W HA -0.312 4.348 4.660 0.000 0.000 0.315 35 W C 2.700 179.066 176.519 -0.255 0.000 1.233 35 W CA 2.462 59.686 57.345 -0.202 0.000 1.261 35 W CB -0.358 29.026 29.460 -0.126 0.000 1.150 35 W HN 0.228 nan 8.180 nan 0.000 0.494 36 S N 0.613 116.249 115.700 -0.108 0.000 2.368 36 S HA -0.184 4.286 4.470 0.000 0.000 0.224 36 S C 1.937 176.347 174.600 -0.317 0.000 1.029 36 S CA 1.525 59.611 58.200 -0.191 0.000 0.988 36 S CB -0.829 62.337 63.200 -0.056 0.000 0.838 36 S HN 0.192 nan 8.310 nan 0.000 0.462 37 S N 1.997 117.484 115.700 -0.356 0.000 2.365 37 S HA -0.194 4.276 4.470 0.000 0.000 0.221 37 S C 1.984 176.370 174.600 -0.356 0.000 1.037 37 S CA 1.497 59.485 58.200 -0.354 0.000 1.060 37 S CB -0.515 62.407 63.200 -0.462 0.000 0.974 37 S HN 0.592 nan 8.310 nan 0.000 0.427 38 E N 0.454 120.381 120.200 -0.455 0.000 2.065 38 E HA -0.202 4.148 4.350 0.000 0.000 0.201 38 E C 2.118 178.259 176.600 -0.765 0.000 1.016 38 E CA 1.282 57.330 56.400 -0.588 0.000 0.818 38 E CB -0.330 28.882 29.700 -0.813 0.000 0.749 38 E HN 0.237 nan 8.360 nan 0.000 0.453 39 L N 1.514 122.167 121.223 -0.950 0.000 2.093 39 L HA -0.148 4.192 4.340 0.000 0.000 0.208 39 L C 2.142 178.781 176.870 -0.386 0.000 1.085 39 L CA 1.251 55.614 54.840 -0.796 0.000 0.755 39 L CB -0.696 40.833 42.059 -0.882 0.000 0.904 39 L HN 0.193 nan 8.230 nan 0.000 0.435 40 N N -0.642 117.867 118.700 -0.319 0.000 2.069 40 N HA -0.234 4.506 4.740 0.000 0.000 0.191 40 N C 1.830 177.257 175.510 -0.137 0.000 1.031 40 N CA 1.539 54.479 53.050 -0.184 0.000 0.852 40 N CB 0.092 38.485 38.487 -0.156 0.000 1.018 40 N HN 0.477 nan 8.380 nan 0.000 0.423 41 Q N 0.420 120.129 119.800 -0.152 0.000 1.895 41 Q HA -0.169 4.171 4.340 0.000 0.000 0.217 41 Q C 2.205 178.175 176.000 -0.049 0.000 1.003 41 Q CA 1.883 57.632 55.803 -0.090 0.000 0.871 41 Q CB -0.416 28.269 28.738 -0.088 0.000 0.941 41 Q HN 0.459 nan 8.270 nan 0.000 0.421 42 A N 0.872 123.679 122.820 -0.023 0.000 1.944 42 A HA -0.242 4.078 4.320 0.000 0.000 0.222 42 A C 1.910 179.510 177.584 0.027 0.000 1.237 42 A CA 2.023 54.100 52.037 0.068 0.000 0.668 42 A CB -1.007 18.153 19.000 0.266 0.000 0.830 42 A HN 0.438 nan 8.150 nan 0.000 0.471 43 L N -1.274 119.941 121.223 -0.014 0.000 2.592 43 L HA 0.145 4.485 4.340 0.000 0.000 0.227 43 L C 2.654 179.512 176.870 -0.020 0.000 1.127 43 L CA 0.332 55.164 54.840 -0.014 0.000 0.884 43 L CB -0.486 41.555 42.059 -0.030 0.000 1.065 43 L HN 0.425 nan 8.230 nan 0.000 0.457 44 A N 1.117 123.921 122.820 -0.026 0.000 2.009 44 A HA -0.292 4.028 4.320 0.000 0.000 0.222 44 A C 2.510 180.085 177.584 -0.015 0.000 1.175 44 A CA 2.468 54.491 52.037 -0.024 0.000 0.651 44 A CB -0.543 18.443 19.000 -0.024 0.000 0.815 44 A HN 0.557 nan 8.150 nan 0.000 0.459 45 S N -0.845 114.850 115.700 -0.009 0.000 2.496 45 S HA 0.007 4.477 4.470 0.000 0.000 0.224 45 S C 1.011 175.608 174.600 -0.005 0.000 0.996 45 S CA 0.755 58.952 58.200 -0.006 0.000 0.927 45 S CB -0.062 63.136 63.200 -0.003 0.000 0.774 45 S HN 0.565 nan 8.310 nan 0.000 0.524 46 E N 1.178 121.376 120.200 -0.005 0.000 2.476 46 E HA 0.192 4.542 4.350 0.000 0.000 0.191 46 E C -0.185 176.411 176.600 -0.006 0.000 1.064 46 E CA -0.083 56.315 56.400 -0.003 0.000 0.866 46 E CB -0.317 29.383 29.700 -0.000 0.000 0.952 46 E HN 0.425 nan 8.360 nan 0.000 0.492 47 K N 0.574 120.969 120.400 -0.009 0.000 3.213 47 K HA -0.173 4.147 4.320 0.000 0.000 0.266 47 K C -0.423 176.169 176.600 -0.013 0.000 0.911 47 K CA 0.343 56.623 56.287 -0.012 0.000 0.684 47 K CB -1.477 31.018 32.500 -0.008 0.000 1.402 47 K HN 0.197 nan 8.250 nan 0.000 0.465 48 L N 0.819 122.031 121.223 -0.017 0.000 2.589 48 L HA 0.275 4.615 4.340 0.000 0.000 0.244 48 L C -2.045 174.804 176.870 -0.036 0.000 1.159 48 L CA -2.025 52.803 54.840 -0.020 0.000 1.074 48 L CB 0.262 42.313 42.059 -0.014 0.000 1.391 48 L HN -0.033 nan 8.230 nan 0.000 0.423 49 P HA 0.041 nan 4.420 nan 0.000 0.272 49 P C 1.200 178.472 177.300 -0.046 0.000 1.230 49 P CA -0.228 62.843 63.100 -0.048 0.000 0.788 49 P CB 0.653 32.332 31.700 -0.035 0.000 0.949 50 T N -0.981 113.538 114.554 -0.059 0.000 2.822 50 T HA -0.106 4.244 4.350 0.000 0.000 0.270 50 T C -1.135 173.556 174.700 -0.016 0.000 1.064 50 T CA 1.642 63.717 62.100 -0.043 0.000 1.131 50 T CB -1.991 66.849 68.868 -0.046 0.000 0.858 50 T HN 0.246 nan 8.240 nan 0.000 0.483 51 P HA -0.011 nan 4.420 nan 0.000 0.213 51 P C 1.706 179.000 177.300 -0.010 0.000 1.170 51 P CA 1.333 64.426 63.100 -0.012 0.000 0.893 51 P CB -0.080 31.612 31.700 -0.013 0.000 0.784 52 K N -0.684 119.710 120.400 -0.010 0.000 2.032 52 K HA -0.164 4.156 4.320 0.000 0.000 0.209 52 K C 2.066 178.665 176.600 -0.001 0.000 1.048 52 K CA 1.363 57.646 56.287 -0.006 0.000 0.927 52 K CB -1.082 31.415 32.500 -0.006 0.000 0.712 52 K HN 0.072 nan 8.250 nan 0.000 0.441 53 L N 1.364 122.586 121.223 -0.002 0.000 2.083 53 L HA -0.148 4.192 4.340 0.000 0.000 0.209 53 L C 2.173 179.055 176.870 0.020 0.000 1.083 53 L CA 1.533 56.378 54.840 0.008 0.000 0.752 53 L CB -0.264 41.794 42.059 -0.001 0.000 0.899 53 L HN -0.002 nan 8.230 nan 0.000 0.433 54 R N -0.646 119.862 120.500 0.014 0.000 2.081 54 R HA -0.104 4.236 4.340 0.000 0.000 0.235 54 R C 2.250 178.548 176.300 -0.004 0.000 1.131 54 R CA 1.981 58.087 56.100 0.011 0.000 0.960 54 R CB -0.439 29.860 30.300 -0.001 0.000 0.856 54 R HN 0.425 nan 8.270 nan 0.000 0.436 55 L N -0.017 121.201 121.223 -0.008 0.000 1.973 55 L HA -0.198 4.142 4.340 0.000 0.000 0.208 55 L C 2.245 179.118 176.870 0.005 0.000 1.073 55 L CA 0.750 55.583 54.840 -0.013 0.000 0.746 55 L CB -0.585 41.467 42.059 -0.012 0.000 0.891 55 L HN 0.162 nan 8.230 nan 0.000 0.433 56 L N 0.246 121.476 121.223 0.012 0.000 2.010 56 L HA -0.329 4.011 4.340 0.000 0.000 0.219 56 L C 2.958 179.849 176.870 0.036 0.000 1.077 56 L CA 2.273 57.127 54.840 0.023 0.000 0.773 56 L CB -1.268 40.804 42.059 0.021 0.000 0.892 56 L HN 0.349 nan 8.230 nan 0.000 0.436 57 S N -1.765 113.957 115.700 0.037 0.000 2.383 57 S HA -0.189 4.281 4.470 0.000 0.000 0.229 57 S C 2.148 176.790 174.600 0.071 0.000 1.030 57 S CA 1.773 60.005 58.200 0.052 0.000 1.002 57 S CB -0.173 63.060 63.200 0.055 0.000 0.829 57 S HN 0.529 nan 8.310 nan 0.000 0.467 58 S N 1.355 117.086 115.700 0.053 0.000 2.371 58 S HA 0.153 4.623 4.470 0.000 0.000 0.224 58 S C 1.785 176.472 174.600 0.145 0.000 1.029 58 S CA 1.138 59.383 58.200 0.075 0.000 0.978 58 S CB -0.468 62.685 63.200 -0.079 0.000 0.833 58 S HN 0.487 nan 8.310 nan 0.000 0.466 59 L N 1.173 122.445 121.223 0.082 0.000 2.042 59 L HA -0.139 4.201 4.340 0.000 0.000 0.210 59 L C 2.726 179.659 176.870 0.104 0.000 1.076 59 L CA 1.247 56.142 54.840 0.091 0.000 0.749 59 L CB -0.678 41.413 42.059 0.053 0.000 0.893 59 L HN 0.337 nan 8.230 nan 0.000 0.432 60 S N -0.106 115.646 115.700 0.087 0.000 2.354 60 S HA -0.249 4.221 4.470 0.000 0.000 0.219 60 S C 2.123 176.768 174.600 0.076 0.000 1.035 60 S CA 1.584 59.825 58.200 0.069 0.000 1.037 60 S CB -0.196 63.038 63.200 0.056 0.000 0.956 60 S HN 0.439 nan 8.310 nan 0.000 0.428 61 A N -0.805 122.082 122.820 0.111 0.000 1.969 61 A HA 0.069 4.389 4.320 0.000 0.000 0.218 61 A C 1.907 179.467 177.584 -0.039 0.000 1.169 61 A CA 1.377 53.443 52.037 0.048 0.000 0.635 61 A CB -0.769 18.287 19.000 0.093 0.000 0.810 61 A HN 0.752 nan 8.150 nan 0.000 0.445 62 Y N -2.055 118.257 120.300 0.019 0.000 2.441 62 Y HA 0.323 4.873 4.550 0.000 0.000 0.288 62 Y C 2.240 178.161 175.900 0.035 0.000 1.118 62 Y CA 0.764 58.886 58.100 0.037 0.000 1.215 62 Y CB 0.372 38.864 38.460 0.054 0.000 1.118 62 Y HN 0.458 nan 8.280 nan 0.000 0.547 63 G N 0.008 108.903 108.800 0.160 0.000 2.475 63 G HA2 -0.257 3.704 3.960 0.000 0.000 0.209 63 G HA3 -0.257 3.704 3.960 0.000 0.000 0.209 63 G C 0.135 175.086 174.900 0.086 0.000 1.127 63 G CA 0.134 45.289 45.100 0.091 0.000 0.681 63 G HN 0.278 nan 8.290 nan 0.000 0.517 64 E N -0.035 120.229 120.200 0.105 0.000 2.677 64 E HA 0.536 4.886 4.350 0.000 0.000 0.330 64 E C -1.548 175.103 176.600 0.086 0.000 0.933 64 E CA -0.577 55.869 56.400 0.076 0.000 0.797 64 E CB 0.808 30.540 29.700 0.054 0.000 1.326 64 E HN 0.472 nan 8.360 nan 0.000 0.404 65 L N 2.237 123.501 121.223 0.068 0.000 2.371 65 L HA 0.549 4.889 4.340 0.000 0.000 0.262 65 L C 0.547 177.440 176.870 0.039 0.000 1.006 65 L CA -0.947 53.931 54.840 0.064 0.000 0.818 65 L CB 2.101 44.192 42.059 0.053 0.000 1.354 65 L HN 0.671 nan 8.230 nan 0.000 0.415 66 T N -2.120 112.454 114.554 0.035 0.000 2.701 66 T HA 0.048 4.398 4.350 0.000 0.000 0.303 66 T C 1.081 175.792 174.700 0.018 0.000 1.030 66 T CA -0.174 61.940 62.100 0.022 0.000 1.010 66 T CB 1.119 69.998 68.868 0.018 0.000 1.007 66 T HN 0.407 nan 8.240 nan 0.000 0.532 67 V N 1.199 121.120 119.914 0.012 0.000 2.626 67 V HA 0.061 4.181 4.120 0.000 0.000 0.252 67 V C 2.350 178.448 176.094 0.007 0.000 1.067 67 V CA 2.477 64.781 62.300 0.006 0.000 1.081 67 V CB -1.345 30.481 31.823 0.005 0.000 0.686 67 V HN 1.091 nan 8.190 nan 0.000 0.468 68 G N -1.165 107.643 108.800 0.014 0.000 2.402 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 68 G C 1.422 176.345 174.900 0.038 0.000 1.162 68 G CA 0.827 45.940 45.100 0.021 0.000 0.777 68 G HN 0.589 nan 8.290 nan 0.000 0.539 69 Q N -0.351 119.483 119.800 0.057 0.000 2.172 69 Q HA 0.189 4.529 4.340 0.000 0.000 0.200 69 Q C 2.555 178.551 176.000 -0.007 0.000 0.964 69 Q CA 0.341 56.211 55.803 0.112 0.000 0.855 69 Q CB -0.130 28.709 28.738 0.169 0.000 0.918 69 Q HN 0.397 nan 8.270 nan 0.000 0.444 70 L N 0.168 121.378 121.223 -0.022 0.000 2.093 70 L HA -0.172 4.168 4.340 0.000 0.000 0.208 70 L C 2.433 179.265 176.870 -0.063 0.000 1.085 70 L CA 0.894 55.700 54.840 -0.057 0.000 0.755 70 L CB -0.465 41.578 42.059 -0.028 0.000 0.904 70 L HN 0.231 nan 8.230 nan 0.000 0.435 71 A N -0.424 122.374 122.820 -0.037 0.000 1.873 71 A HA -0.174 4.146 4.320 0.000 0.000 0.215 71 A C 2.342 179.894 177.584 -0.053 0.000 1.186 71 A CA 2.191 54.207 52.037 -0.034 0.000 0.616 71 A CB -0.863 18.129 19.000 -0.014 0.000 0.823 71 A HN 0.360 nan 8.150 nan 0.000 0.442 72 T N 0.880 115.401 114.554 -0.055 0.000 2.595 72 T HA -0.140 4.210 4.350 0.000 0.000 0.264 72 T C 1.830 176.429 174.700 -0.169 0.000 1.058 72 T CA 1.601 63.650 62.100 -0.085 0.000 1.166 72 T CB -0.607 68.231 68.868 -0.050 0.000 0.863 72 T HN 0.340 nan 8.240 nan 0.000 0.415 73 L N 0.657 121.716 121.223 -0.274 0.000 2.137 73 L HA -0.089 4.251 4.340 0.000 0.000 0.213 73 L C 2.557 179.311 176.870 -0.194 0.000 1.085 73 L CA 1.327 55.966 54.840 -0.335 0.000 0.760 73 L CB -0.592 41.180 42.059 -0.479 0.000 0.893 73 L HN 0.402 nan 8.230 nan 0.000 0.434 74 G N -0.987 107.732 108.800 -0.135 0.000 3.233 74 G HA2 0.354 4.314 3.960 0.000 0.000 0.234 74 G HA3 0.354 4.314 3.960 0.000 0.000 0.234 74 G C 0.590 175.456 174.900 -0.058 0.000 1.137 74 G CA 0.535 45.586 45.100 -0.083 0.000 0.763 74 G HN 0.230 nan 8.290 nan 0.000 0.549 78 Q N 0.319 120.118 119.800 -0.002 0.000 2.437 78 Q HA -0.103 4.237 4.340 0.000 0.000 0.210 78 Q C 1.403 177.402 176.000 -0.002 0.000 0.972 78 Q CA 1.492 57.294 55.803 -0.002 0.000 0.903 78 Q CB 0.004 28.742 28.738 0.001 0.000 0.967 78 Q HN 0.647 nan 8.270 nan 0.000 0.486 79 S N -0.654 115.045 115.700 -0.001 0.000 2.335 79 S HA -0.106 4.364 4.470 0.000 0.000 0.217 79 S C 2.025 176.624 174.600 -0.002 0.000 1.032 79 S CA 1.370 59.569 58.200 -0.001 0.000 0.985 79 S CB -0.667 62.533 63.200 -0.001 0.000 0.896 79 S HN 0.188 nan 8.310 nan 0.000 0.445 80 T N 1.990 116.542 114.554 -0.003 0.000 2.788 80 T HA -0.050 4.300 4.350 0.000 0.000 0.268 80 T C 1.974 176.671 174.700 -0.006 0.000 1.044 80 T CA 1.831 63.928 62.100 -0.004 0.000 1.139 80 T CB -0.929 67.936 68.868 -0.005 0.000 0.867 80 T HN 0.530 nan 8.240 nan 0.000 0.454 81 T N 1.439 115.988 114.554 -0.007 0.000 2.701 81 T HA -0.112 4.239 4.350 0.000 0.000 0.263 81 T C 2.315 177.012 174.700 -0.005 0.000 1.040 81 T CA 1.458 63.553 62.100 -0.009 0.000 1.147 81 T CB -0.571 68.290 68.868 -0.011 0.000 0.865 81 T HN 0.364 nan 8.240 nan 0.000 0.426 82 S N 0.603 116.301 115.700 -0.003 0.000 2.381 82 S HA -0.225 4.245 4.470 0.000 0.000 0.230 82 S C 2.184 176.783 174.600 -0.002 0.000 1.052 82 S CA 1.513 59.712 58.200 -0.001 0.000 1.068 82 S CB -0.224 62.976 63.200 -0.000 0.000 0.918 82 S HN 0.414 nan 8.310 nan 0.000 0.448 83 R N -0.390 120.109 120.500 -0.002 0.000 2.092 83 R HA -0.032 4.308 4.340 0.000 0.000 0.231 83 R C 2.497 178.796 176.300 -0.003 0.000 1.119 83 R CA 1.714 57.813 56.100 -0.002 0.000 0.970 83 R CB -0.798 29.500 30.300 -0.002 0.000 0.864 83 R HN 0.455 nan 8.270 nan 0.000 0.440 84 T N 0.897 115.448 114.554 -0.004 0.000 2.674 84 T HA -0.117 4.233 4.350 0.000 0.000 0.265 84 T C 2.031 176.729 174.700 -0.003 0.000 1.039 84 T CA 1.485 63.582 62.100 -0.005 0.000 1.150 84 T CB -0.325 68.538 68.868 -0.007 0.000 0.864 84 T HN -0.016 nan 8.240 nan 0.000 0.427 85 V N 2.397 122.309 119.914 -0.003 0.000 2.370 85 V HA -0.212 3.908 4.120 0.000 0.000 0.252 85 V C 2.186 178.281 176.094 0.001 0.000 1.068 85 V CA 1.873 64.172 62.300 -0.000 0.000 1.061 85 V CB -0.610 31.213 31.823 0.001 0.000 0.656 85 V HN 0.460 nan 8.190 nan 0.000 0.455 86 D N -1.010 119.390 120.400 0.000 0.000 2.317 86 D HA -0.077 4.563 4.640 0.000 0.000 0.211 86 D C 2.301 178.602 176.300 0.001 0.000 0.966 86 D CA 0.605 54.605 54.000 0.001 0.000 0.876 86 D CB -0.019 40.781 40.800 0.001 0.000 0.927 86 D HN 0.553 nan 8.370 nan 0.000 0.519 87 Q N -0.121 119.679 119.800 -0.000 0.000 2.049 87 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 87 Q C 1.906 177.906 176.000 0.001 0.000 0.971 87 Q CA 0.621 56.424 55.803 -0.000 0.000 0.833 87 Q CB 0.053 28.790 28.738 -0.002 0.000 0.896 87 Q HN 0.163 nan 8.270 nan 0.000 0.434 88 L N 0.031 121.255 121.223 0.001 0.000 2.191 88 L HA -0.149 4.191 4.340 0.000 0.000 0.212 88 L C 2.171 179.044 176.870 0.005 0.000 1.103 88 L CA 1.224 56.066 54.840 0.003 0.000 0.769 88 L CB -0.748 41.313 42.059 0.004 0.000 0.908 88 L HN 0.057 nan 8.230 nan 0.000 0.438 89 V N -0.594 119.322 119.914 0.004 0.000 2.453 89 V HA -0.200 3.920 4.120 0.000 0.000 0.247 89 V C 1.692 177.788 176.094 0.004 0.000 1.048 89 V CA 1.553 63.856 62.300 0.005 0.000 1.049 89 V CB -0.439 31.387 31.823 0.005 0.000 0.672 89 V HN 0.411 nan 8.190 nan 0.000 0.457 90 D N -0.469 119.933 120.400 0.003 0.000 2.349 90 D HA -0.021 4.619 4.640 0.000 0.000 0.215 90 D C 1.781 178.082 176.300 0.002 0.000 1.016 90 D CA 0.403 54.404 54.000 0.002 0.000 0.870 90 D CB 0.213 41.014 40.800 0.002 0.000 0.917 90 D HN 0.549 nan 8.370 nan 0.000 0.524 91 E N -0.361 119.840 120.200 0.003 0.000 2.452 91 E HA 0.229 4.579 4.350 0.000 0.000 0.197 91 E C 1.133 177.735 176.600 0.004 0.000 1.022 91 E CA 0.252 56.654 56.400 0.003 0.000 0.890 91 E CB 0.784 30.485 29.700 0.002 0.000 0.918 91 E HN 0.205 nan 8.360 nan 0.000 0.496 92 G N 0.820 109.623 108.800 0.005 0.000 2.163 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 92 G C 0.691 175.596 174.900 0.007 0.000 0.991 92 G CA -0.066 45.037 45.100 0.006 0.000 0.653 92 G HN 0.127 nan 8.290 nan 0.000 0.518 93 L N 0.239 121.467 121.223 0.008 0.000 2.463 93 L HA 0.751 5.091 4.340 0.000 0.000 0.219 93 L C 1.624 178.501 176.870 0.012 0.000 1.088 93 L CA 1.482 56.328 54.840 0.010 0.000 0.849 93 L CB -0.565 41.499 42.059 0.009 0.000 1.012 93 L HN 0.807 nan 8.230 nan 0.000 0.468 94 A N -1.168 121.658 122.820 0.010 0.000 2.530 94 A HA 0.926 5.247 4.320 0.000 0.000 0.288 94 A C -1.335 176.255 177.584 0.011 0.000 1.172 94 A CA 0.052 52.096 52.037 0.012 0.000 0.733 94 A CB 1.561 20.568 19.000 0.012 0.000 1.320 94 A HN 0.047 nan 8.150 nan 0.000 0.419 95 A N 0.406 123.233 122.820 0.012 0.000 2.488 95 A HA 0.677 4.997 4.320 0.000 0.000 0.295 95 A C -0.448 177.143 177.584 0.011 0.000 1.045 95 A CA -0.618 51.425 52.037 0.010 0.000 0.703 95 A CB 1.009 20.015 19.000 0.011 0.000 1.271 95 A HN 0.753 nan 8.150 nan 0.000 0.400 96 R N 0.653 121.159 120.500 0.009 0.000 2.679 96 R HA 0.626 4.966 4.340 0.000 0.000 0.269 96 R C 0.066 176.372 176.300 0.010 0.000 1.076 96 R CA 0.187 56.293 56.100 0.009 0.000 1.160 96 R CB 1.270 31.575 30.300 0.007 0.000 1.054 96 R HN 0.764 nan 8.270 nan 0.000 0.507 97 S N 0.671 116.378 115.700 0.010 0.000 2.643 97 S HA 0.492 4.962 4.470 0.000 0.000 0.270 97 S C -1.409 173.197 174.600 0.010 0.000 1.166 97 S CA -0.750 57.456 58.200 0.010 0.000 0.815 97 S CB 1.162 64.369 63.200 0.013 0.000 1.139 97 S HN 0.433 nan 8.310 nan 0.000 0.472 98 I N 2.529 123.105 120.570 0.009 0.000 2.382 98 I HA 0.331 4.501 4.170 0.000 0.000 0.286 98 I C 0.432 176.554 176.117 0.008 0.000 1.002 98 I CA -0.514 60.790 61.300 0.008 0.000 1.135 98 I CB 1.807 39.810 38.000 0.006 0.000 1.288 98 I HN 0.627 nan 8.210 nan 0.000 0.448 99 S N 3.576 119.281 115.700 0.009 0.000 2.573 99 S HA -0.101 4.369 4.470 0.000 0.000 0.297 99 S C 0.862 175.466 174.600 0.006 0.000 1.280 99 S CA 0.073 58.279 58.200 0.008 0.000 1.061 99 S CB 0.238 63.442 63.200 0.007 0.000 0.812 99 S HN 0.731 nan 8.310 nan 0.000 0.500 100 D N 3.595 123.999 120.400 0.007 0.000 2.339 100 D HA 0.267 4.907 4.640 0.000 0.000 0.217 100 D C 1.487 177.789 176.300 0.003 0.000 1.050 100 D CA 0.485 54.488 54.000 0.005 0.000 0.856 100 D CB -0.032 40.772 40.800 0.005 0.000 0.922 100 D HN 0.450 nan 8.370 nan 0.000 0.518 101 A N 1.004 123.826 122.820 0.003 0.000 1.823 101 A HA 0.074 4.394 4.320 0.000 0.000 0.214 101 A C 2.204 179.788 177.584 -0.001 0.000 1.225 101 A CA 2.078 54.115 52.037 0.000 0.000 0.604 101 A CB -1.231 17.768 19.000 -0.001 0.000 0.878 101 A HN 0.320 nan 8.150 nan 0.000 0.450 102 D N -3.579 116.820 120.400 -0.002 0.000 2.355 102 D HA 0.359 4.999 4.640 0.000 0.000 0.206 102 D C 1.449 177.748 176.300 -0.001 0.000 1.010 102 D CA 2.177 56.175 54.000 -0.003 0.000 0.875 102 D CB -0.334 40.463 40.800 -0.005 0.000 0.966 102 D HN 1.602 nan 8.370 nan 0.000 0.512 103 Q N -1.729 118.072 119.800 0.000 0.000 2.360 103 Q HA -0.275 4.065 4.340 0.000 0.000 0.192 103 Q C 1.564 177.565 176.000 0.002 0.000 0.615 103 Q CA 1.978 57.782 55.803 0.001 0.000 1.355 103 Q CB -2.600 26.138 28.738 0.001 0.000 1.324 103 Q HN 0.725 nan 8.270 nan 0.000 0.885 104 R N -0.658 119.842 120.500 0.001 0.000 2.310 104 R HA 0.237 4.577 4.340 0.000 0.000 0.199 104 R C 0.400 176.701 176.300 0.002 0.000 0.891 104 R CA 0.059 56.160 56.100 0.001 0.000 1.060 104 R CB 0.459 30.759 30.300 -0.000 0.000 1.188 104 R HN 0.364 nan 8.270 nan 0.000 0.607 105 K N 2.580 122.981 120.400 0.002 0.000 2.367 105 K HA -0.039 4.282 4.320 0.000 0.000 0.275 105 K C -0.499 176.105 176.600 0.006 0.000 1.125 105 K CA 0.552 56.841 56.287 0.003 0.000 1.133 105 K CB 0.240 32.741 32.500 0.002 0.000 0.875 105 K HN -0.015 nan 8.250 nan 0.000 0.467 106 R N 2.281 122.785 120.500 0.006 0.000 2.291 106 R HA 0.021 4.361 4.340 0.000 0.000 0.333 106 R C 0.660 176.966 176.300 0.010 0.000 1.082 106 R CA -0.009 56.095 56.100 0.007 0.000 0.948 106 R CB 0.412 30.715 30.300 0.006 0.000 1.009 106 R HN 0.608 nan 8.270 nan 0.000 0.460 107 T N -1.647 112.915 114.554 0.012 0.000 2.905 107 T HA 0.726 5.076 4.350 0.000 0.000 0.283 107 T C -0.352 174.358 174.700 0.017 0.000 1.031 107 T CA -0.800 61.310 62.100 0.017 0.000 1.002 107 T CB 1.513 70.394 68.868 0.022 0.000 1.200 107 T HN 0.142 nan 8.240 nan 0.000 0.560 108 V N 0.395 120.322 119.914 0.021 0.000 2.733 108 V HA 0.792 4.912 4.120 0.000 0.000 0.306 108 V C -0.731 175.379 176.094 0.027 0.000 1.084 108 V CA -0.745 61.567 62.300 0.020 0.000 0.905 108 V CB 1.574 33.407 31.823 0.016 0.000 1.010 108 V HN 0.951 nan 8.190 nan 0.000 0.424 109 V N 4.914 124.843 119.914 0.024 0.000 3.130 109 V HA 0.603 4.723 4.120 0.000 0.000 0.310 109 V C -0.831 175.278 176.094 0.025 0.000 1.158 109 V CA -0.788 61.529 62.300 0.029 0.000 1.029 109 V CB 2.597 34.436 31.823 0.027 0.000 1.057 109 V HN 0.759 nan 8.190 nan 0.000 0.436 110 L N 3.547 124.787 121.223 0.028 0.000 2.367 110 L HA 0.378 4.718 4.340 0.000 0.000 0.275 110 L C 0.793 177.674 176.870 0.019 0.000 1.129 110 L CA -0.036 54.818 54.840 0.024 0.000 0.839 110 L CB 1.485 43.560 42.059 0.027 0.000 1.133 110 L HN 0.920 nan 8.230 nan 0.000 0.453 111 T N -0.257 114.306 114.554 0.016 0.000 2.788 111 T HA 0.244 4.594 4.350 0.000 0.000 0.280 111 T C 1.223 175.931 174.700 0.013 0.000 0.984 111 T CA -0.602 61.506 62.100 0.013 0.000 0.972 111 T CB 1.072 69.947 68.868 0.011 0.000 1.039 111 T HN 0.514 nan 8.240 nan 0.000 0.530 112 R N 0.116 120.623 120.500 0.011 0.000 2.080 112 R HA -0.082 4.258 4.340 0.000 0.000 0.236 112 R C 2.602 178.908 176.300 0.011 0.000 1.137 112 R CA 1.832 57.938 56.100 0.011 0.000 0.943 112 R CB -0.341 29.965 30.300 0.009 0.000 0.846 112 R HN 0.713 nan 8.270 nan 0.000 0.431 113 K N -0.112 120.293 120.400 0.010 0.000 2.147 113 K HA -0.111 4.209 4.320 0.000 0.000 0.205 113 K C 1.996 178.602 176.600 0.011 0.000 1.049 113 K CA 1.477 57.770 56.287 0.009 0.000 0.936 113 K CB -0.184 32.321 32.500 0.008 0.000 0.722 113 K HN 0.282 nan 8.250 nan 0.000 0.446 114 G N 1.397 110.204 108.800 0.012 0.000 2.453 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 114 G C 1.262 176.172 174.900 0.017 0.000 1.201 114 G CA 0.771 45.880 45.100 0.015 0.000 0.784 114 G HN 0.267 nan 8.290 nan 0.000 0.545 115 K N 0.310 120.720 120.400 0.018 0.000 2.113 115 K HA -0.103 4.217 4.320 0.000 0.000 0.208 115 K C 2.530 179.140 176.600 0.018 0.000 1.047 115 K CA 1.384 57.682 56.287 0.019 0.000 0.928 115 K CB -0.115 32.396 32.500 0.017 0.000 0.716 115 K HN 0.221 nan 8.250 nan 0.000 0.446 116 K N 0.480 120.889 120.400 0.015 0.000 2.186 116 K HA -0.082 4.238 4.320 0.000 0.000 0.202 116 K C 1.952 178.561 176.600 0.015 0.000 1.052 116 K CA 0.629 56.925 56.287 0.014 0.000 0.965 116 K CB 0.095 32.602 32.500 0.011 0.000 0.746 116 K HN -0.128 nan 8.250 nan 0.000 0.457 117 K N 1.829 122.238 120.400 0.015 0.000 2.009 117 K HA -0.095 4.225 4.320 0.000 0.000 0.210 117 K C 1.692 178.304 176.600 0.020 0.000 1.049 117 K CA 1.496 57.792 56.287 0.015 0.000 0.929 117 K CB -0.575 31.933 32.500 0.013 0.000 0.714 117 K HN 0.052 nan 8.250 nan 0.000 0.440 118 L N 0.038 121.275 121.223 0.023 0.000 2.129 118 L HA -0.203 4.137 4.340 0.000 0.000 0.212 118 L C 2.424 179.313 176.870 0.031 0.000 1.087 118 L CA 1.368 56.226 54.840 0.030 0.000 0.757 118 L CB -0.686 41.393 42.059 0.033 0.000 0.896 118 L HN 0.318 nan 8.230 nan 0.000 0.434 119 A N -0.120 122.716 122.820 0.025 0.000 1.897 119 A HA -0.174 4.146 4.320 0.000 0.000 0.215 119 A C 2.138 179.735 177.584 0.021 0.000 1.181 119 A CA 1.231 53.282 52.037 0.023 0.000 0.620 119 A CB -0.317 18.694 19.000 0.019 0.000 0.821 119 A HN 0.423 nan 8.150 nan 0.000 0.443 120 E N -0.673 119.538 120.200 0.018 0.000 2.085 120 E HA -0.195 4.155 4.350 0.000 0.000 0.194 120 E C 1.559 178.169 176.600 0.018 0.000 0.994 120 E CA 1.321 57.730 56.400 0.015 0.000 0.801 120 E CB -0.230 29.478 29.700 0.012 0.000 0.743 120 E HN 0.552 nan 8.360 nan 0.000 0.453 121 I N 0.676 121.261 120.570 0.025 0.000 2.876 121 I HA -0.136 4.035 4.170 0.000 0.000 0.264 121 I C 2.001 178.145 176.117 0.046 0.000 1.204 121 I CA 0.673 61.993 61.300 0.033 0.000 1.485 121 I CB -0.193 37.828 38.000 0.036 0.000 1.103 121 I HN -0.091 nan 8.210 nan 0.000 0.446 122 S N 1.513 117.241 115.700 0.047 0.000 2.406 122 S HA -0.228 4.242 4.470 0.000 0.000 0.242 122 S C -0.259 174.378 174.600 0.063 0.000 1.079 122 S CA 2.277 60.512 58.200 0.059 0.000 1.133 122 S CB -1.706 61.522 63.200 0.046 0.000 1.005 122 S HN 0.349 nan 8.310 nan 0.000 0.443 123 P HA 0.027 nan 4.420 nan 0.000 0.221 123 P C 1.508 178.810 177.300 0.002 0.000 1.150 123 P CA 0.560 63.672 63.100 0.019 0.000 0.800 123 P CB 0.007 31.706 31.700 -0.002 0.000 0.787 124 L N -0.884 120.344 121.223 0.009 0.000 2.005 124 L HA -0.131 4.209 4.340 0.000 0.000 0.207 124 L C 2.180 179.112 176.870 0.102 0.000 1.072 124 L CA 1.567 56.396 54.840 -0.017 0.000 0.744 124 L CB -0.664 41.419 42.059 0.040 0.000 0.895 124 L HN -0.160 nan 8.230 nan 0.000 0.433 125 I N -0.169 120.514 120.570 0.187 0.000 2.142 125 I HA -0.301 3.869 4.170 0.000 0.000 0.240 125 I C 2.138 178.471 176.117 0.360 0.000 1.078 125 I CA 1.471 62.946 61.300 0.291 0.000 1.343 125 I CB -1.547 36.591 38.000 0.231 0.000 1.046 125 I HN 0.418 nan 8.210 nan 0.000 0.405 126 N N 0.974 119.820 118.700 0.244 0.000 2.244 126 N HA -0.165 4.575 4.740 0.000 0.000 0.183 126 N C 1.444 177.077 175.510 0.205 0.000 1.016 126 N CA 1.213 54.417 53.050 0.256 0.000 0.866 126 N CB -0.209 38.376 38.487 0.163 0.000 0.980 126 N HN 0.364 nan 8.380 nan 0.000 0.430 127 D N 0.190 120.652 120.400 0.104 0.000 2.097 127 D HA -0.061 4.579 4.640 0.000 0.000 0.197 127 D C 1.694 178.032 176.300 0.064 0.000 0.984 127 D CA 0.637 54.640 54.000 0.006 0.000 0.826 127 D CB -0.333 40.386 40.800 -0.137 0.000 0.973 127 D HN 0.116 nan 8.370 nan 0.000 0.460 128 F N 0.375 120.397 119.950 0.119 0.000 2.216 128 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 128 F C 2.353 178.421 175.800 0.447 0.000 1.085 128 F CA 1.040 59.118 58.000 0.129 0.000 1.326 128 F CB -0.551 38.351 39.000 -0.163 0.000 1.027 128 F HN 0.243 nan 8.300 nan 0.000 0.497 129 H N -0.879 118.540 119.070 0.583 0.000 2.395 129 H HA -0.021 4.535 4.556 0.000 0.000 0.299 129 H C 2.200 177.654 175.328 0.210 0.000 1.070 129 H CA 0.879 57.177 56.048 0.416 0.000 1.356 129 H CB 0.239 30.164 29.762 0.272 0.000 1.401 129 H HN 0.202 nan 8.280 nan 0.000 0.524 130 A N 1.004 123.851 122.820 0.046 0.000 1.969 130 A HA -0.123 4.198 4.320 0.000 0.000 0.218 130 A C 2.204 179.791 177.584 0.004 0.000 1.169 130 A CA 1.203 53.195 52.037 -0.076 0.000 0.635 130 A CB -0.305 18.672 19.000 -0.037 0.000 0.810 130 A HN 0.561 nan 8.150 nan 0.000 0.445 131 E N -0.740 119.518 120.200 0.098 0.000 2.051 131 E HA -0.193 4.157 4.350 0.000 0.000 0.192 131 E C 1.954 178.628 176.600 0.123 0.000 0.991 131 E CA 1.309 57.776 56.400 0.112 0.000 0.799 131 E CB -0.239 29.563 29.700 0.171 0.000 0.748 131 E HN 0.515 nan 8.360 nan 0.000 0.449 132 L N 0.773 122.114 121.223 0.197 0.000 1.948 132 L HA -0.128 4.213 4.340 0.000 0.000 0.212 132 L C 2.078 178.990 176.870 0.070 0.000 1.074 132 L CA 1.664 56.609 54.840 0.175 0.000 0.753 132 L CB -0.407 41.815 42.059 0.272 0.000 0.888 132 L HN 0.101 nan 8.230 nan 0.000 0.432 133 V N -1.969 117.953 119.914 0.013 0.000 3.252 133 V HA 0.416 4.536 4.120 0.000 0.000 0.350 133 V C 1.594 177.648 176.094 -0.067 0.000 1.329 133 V CA 0.255 62.535 62.300 -0.033 0.000 1.258 133 V CB -1.020 30.779 31.823 -0.041 0.000 1.208 133 V HN 0.390 nan 8.190 nan 0.000 0.462 134 G N 2.144 110.917 108.800 -0.044 0.000 2.705 134 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 134 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 134 G C 0.934 175.816 174.900 -0.030 0.000 1.321 134 G CA 1.013 46.086 45.100 -0.045 0.000 0.826 134 G HN 0.579 nan 8.290 nan 0.000 0.595 135 N N -0.048 118.645 118.700 -0.012 0.000 2.501 135 N HA 0.172 4.912 4.740 0.000 0.000 0.195 135 N C 0.015 175.522 175.510 -0.005 0.000 1.213 135 N CA -0.224 52.821 53.050 -0.007 0.000 0.864 135 N CB 0.450 38.937 38.487 0.000 0.000 0.999 135 N HN 0.111 nan 8.380 nan 0.000 0.454 136 V N 1.251 121.160 119.914 -0.008 0.000 2.572 136 V HA -0.057 4.063 4.120 0.000 0.000 0.291 136 V C 0.692 176.782 176.094 -0.008 0.000 1.039 136 V CA -0.715 61.581 62.300 -0.006 0.000 1.055 136 V CB 0.661 32.480 31.823 -0.006 0.000 0.969 136 V HN 0.315 nan 8.190 nan 0.000 0.482 137 D N 8.151 128.548 120.400 -0.004 0.000 2.658 137 D HA -0.048 4.592 4.640 0.000 0.000 0.230 137 D C -1.083 175.213 176.300 -0.007 0.000 1.118 137 D CA -0.985 53.013 54.000 -0.004 0.000 0.848 137 D CB 1.528 42.327 40.800 -0.002 0.000 1.160 137 D HN 0.305 nan 8.370 nan 0.000 0.497 138 P HA -0.164 nan 4.420 nan 0.000 0.217 138 P C 0.591 177.888 177.300 -0.006 0.000 1.148 138 P CA 1.026 64.120 63.100 -0.009 0.000 0.828 138 P CB 0.444 32.139 31.700 -0.008 0.000 0.783 139 D N -0.187 120.210 120.400 -0.005 0.000 2.183 139 D HA -0.027 4.613 4.640 0.000 0.000 0.205 139 D C 1.944 178.242 176.300 -0.004 0.000 0.962 139 D CA 0.835 54.833 54.000 -0.004 0.000 0.849 139 D CB -0.247 40.551 40.800 -0.003 0.000 0.978 139 D HN 0.243 nan 8.370 nan 0.000 0.488 140 K N 0.328 120.726 120.400 -0.003 0.000 2.211 140 K HA -0.080 4.240 4.320 0.000 0.000 0.203 140 K C 2.006 178.604 176.600 -0.004 0.000 1.050 140 K CA 0.325 56.611 56.287 -0.003 0.000 0.945 140 K CB 0.045 32.545 32.500 -0.001 0.000 0.732 140 K HN 0.051 nan 8.250 nan 0.000 0.451 141 L N 1.366 122.586 121.223 -0.005 0.000 2.072 141 L HA -0.165 4.175 4.340 0.000 0.000 0.205 141 L C 2.494 179.360 176.870 -0.005 0.000 1.079 141 L CA 1.641 56.477 54.840 -0.006 0.000 0.752 141 L CB -0.396 41.659 42.059 -0.006 0.000 0.906 141 L HN 0.036 nan 8.230 nan 0.000 0.436 142 Q N -0.673 119.124 119.800 -0.004 0.000 2.135 142 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 142 Q C 1.939 177.935 176.000 -0.007 0.000 0.981 142 Q CA 2.714 58.514 55.803 -0.005 0.000 0.856 142 Q CB -0.714 28.022 28.738 -0.003 0.000 0.902 142 Q HN 0.551 nan 8.270 nan 0.000 0.425 143 T N -0.384 114.166 114.554 -0.007 0.000 2.746 143 T HA -0.182 4.168 4.350 0.000 0.000 0.267 143 T C 1.920 176.614 174.700 -0.010 0.000 1.039 143 T CA 1.170 63.265 62.100 -0.008 0.000 1.142 143 T CB -0.997 67.868 68.868 -0.006 0.000 0.866 143 T HN 0.523 nan 8.240 nan 0.000 0.444 144 C N 0.959 120.253 119.300 -0.011 0.000 2.398 144 C HA -0.115 4.345 4.460 0.000 0.000 0.276 144 C C 2.567 177.543 174.990 -0.022 0.000 1.222 144 C CA 0.544 59.552 59.018 -0.016 0.000 1.746 144 C CB -1.418 26.313 27.740 -0.016 0.000 2.039 144 C HN 0.519 nan 8.230 nan 0.000 0.470 145 I N 0.848 121.406 120.570 -0.020 0.000 2.179 145 I HA -0.194 3.976 4.170 0.000 0.000 0.242 145 I C 2.509 178.612 176.117 -0.023 0.000 1.088 145 I CA 1.995 63.280 61.300 -0.025 0.000 1.357 145 I CB -0.591 37.397 38.000 -0.020 0.000 1.051 145 I HN 0.431 nan 8.210 nan 0.000 0.409 146 E N -0.153 120.037 120.200 -0.017 0.000 2.097 146 E HA -0.221 4.129 4.350 0.000 0.000 0.196 146 E C 2.347 178.938 176.600 -0.015 0.000 1.000 146 E CA 1.673 58.065 56.400 -0.014 0.000 0.804 146 E CB -0.180 29.514 29.700 -0.010 0.000 0.740 146 E HN 0.294 nan 8.360 nan 0.000 0.454 147 V N 1.315 121.219 119.914 -0.016 0.000 2.358 147 V HA -0.228 3.892 4.120 0.000 0.000 0.246 147 V C 2.271 178.352 176.094 -0.022 0.000 1.047 147 V CA 1.307 63.597 62.300 -0.016 0.000 1.035 147 V CB -0.338 31.475 31.823 -0.016 0.000 0.658 147 V HN 0.307 nan 8.190 nan 0.000 0.452 148 L N 0.206 121.411 121.223 -0.029 0.000 2.131 148 L HA -0.111 4.229 4.340 0.000 0.000 0.210 148 L C 2.497 179.347 176.870 -0.033 0.000 1.092 148 L CA 1.696 56.514 54.840 -0.038 0.000 0.759 148 L CB -0.994 41.035 42.059 -0.050 0.000 0.903 148 L HN 0.504 nan 8.230 nan 0.000 0.435 149 G N -0.696 108.089 108.800 -0.026 0.000 2.394 149 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 149 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 149 G C 1.362 176.255 174.900 -0.011 0.000 1.165 149 G CA 0.155 45.243 45.100 -0.019 0.000 0.784 149 G HN 0.357 nan 8.290 nan 0.000 0.535 150 E N 0.329 120.523 120.200 -0.010 0.000 2.021 150 E HA -0.150 4.200 4.350 0.000 0.000 0.200 150 E C 2.491 179.087 176.600 -0.006 0.000 1.015 150 E CA 1.032 57.428 56.400 -0.006 0.000 0.824 150 E CB -0.270 29.427 29.700 -0.006 0.000 0.762 150 E HN 0.419 nan 8.360 nan 0.000 0.454 151 I N 0.808 121.370 120.570 -0.012 0.000 2.113 151 I HA -0.336 3.834 4.170 0.000 0.000 0.242 151 I C 2.666 178.776 176.117 -0.012 0.000 1.057 151 I CA 1.059 62.351 61.300 -0.013 0.000 1.314 151 I CB -0.296 37.690 38.000 -0.023 0.000 1.022 151 I HN 0.140 nan 8.210 nan 0.000 0.408 152 L N 1.074 122.287 121.223 -0.017 0.000 1.994 152 L HA -0.247 4.093 4.340 0.000 0.000 0.208 152 L C 2.599 179.467 176.870 -0.002 0.000 1.071 152 L CA 2.020 56.850 54.840 -0.016 0.000 0.745 152 L CB -0.606 41.437 42.059 -0.026 0.000 0.892 152 L HN 0.117 nan 8.230 nan 0.000 0.431 153 K N -0.702 119.701 120.400 0.004 0.000 2.059 153 K HA -0.210 4.110 4.320 0.000 0.000 0.212 153 K C 1.971 178.582 176.600 0.019 0.000 1.050 153 K CA 1.842 58.140 56.287 0.018 0.000 0.927 153 K CB -0.836 31.676 32.500 0.019 0.000 0.714 153 K HN 0.497 nan 8.250 nan 0.000 0.447 154 G N 1.108 109.915 108.800 0.012 0.000 2.442 154 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 154 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 154 G C 1.391 176.300 174.900 0.014 0.000 1.141 154 G CA 0.717 45.825 45.100 0.013 0.000 0.763 154 G HN 0.231 nan 8.290 nan 0.000 0.554 155 K N -0.613 119.794 120.400 0.011 0.000 2.116 155 K HA 0.010 4.330 4.320 0.000 0.000 0.203 155 K C 2.237 178.848 176.600 0.018 0.000 1.052 155 K CA 1.528 57.822 56.287 0.012 0.000 0.952 155 K CB -0.178 32.325 32.500 0.004 0.000 0.729 155 K HN 0.368 nan 8.250 nan 0.000 0.446 156 T N -1.223 113.345 114.554 0.024 0.000 3.057 156 T HA 0.007 4.357 4.350 0.000 0.000 0.254 156 T C -0.502 174.240 174.700 0.070 0.000 0.965 156 T CA 0.352 62.476 62.100 0.039 0.000 0.978 156 T CB 0.400 69.284 68.868 0.026 0.000 1.169 156 T HN 0.106 nan 8.240 nan 0.000 0.489 157 D N -0.784 119.660 120.400 0.074 0.000 2.946 157 D HA -0.133 4.507 4.640 0.000 0.000 0.202 157 D C -0.260 176.165 176.300 0.208 0.000 1.068 157 D CA 1.611 55.673 54.000 0.103 0.000 1.011 157 D CB -1.128 39.718 40.800 0.076 0.000 1.105 157 D HN 0.558 nan 8.370 nan 0.000 0.425 158 Y N 0.000 120.308 120.300 0.014 0.000 2.660 158 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 158 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 158 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758