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_F DATA FIRST_RESID 10 DATA SEQUENCE PSFPYGSPGE LNSFLPYLLT RITHIWSSEL NQALASEKLP TPKLRLLSSL DATA SEQUENCE SAYGELTVGQ LATLGVXEQS TTSRTVDQLV DEGLAARSIS XXXQRKRTVV 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 0.000 177.270 177.300 -0.050 0.000 1.155 10 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 10 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 11 S N -2.223 113.431 115.700 -0.075 0.000 2.599 11 S HA 0.178 4.648 4.470 0.000 0.000 0.217 11 S C 0.834 175.403 174.600 -0.052 0.000 0.852 11 S CA -0.116 58.051 58.200 -0.055 0.000 1.521 11 S CB -0.715 62.453 63.200 -0.054 0.000 1.269 11 S HN 0.443 nan 8.310 nan 0.000 0.607 12 F N 3.059 122.921 119.950 -0.146 0.000 2.180 12 F HA -0.261 4.266 4.527 -0.000 0.000 0.286 12 F C -0.739 174.815 175.800 -0.411 0.000 1.130 12 F CA 2.765 60.641 58.000 -0.207 0.000 1.318 12 F CB -0.515 38.395 39.000 -0.151 0.000 0.910 12 F HN 0.345 nan 8.300 nan 0.000 0.528 13 P HA 0.043 nan 4.420 nan 0.000 0.267 13 P C -0.382 176.692 177.300 -0.377 0.000 1.289 13 P CA 0.725 63.582 63.100 -0.405 0.000 0.866 13 P CB -0.221 31.083 31.700 -0.660 0.000 1.309 14 Y N -0.645 119.510 120.300 -0.241 0.000 2.596 14 Y HA 0.336 4.886 4.550 0.000 0.000 0.316 14 Y C 2.186 177.897 175.900 -0.316 0.000 1.156 14 Y CA -0.332 57.581 58.100 -0.311 0.000 1.300 14 Y CB -0.423 37.812 38.460 -0.374 0.000 1.130 14 Y HN -0.032 nan 8.280 nan 0.000 0.518 15 G N 0.375 109.140 108.800 -0.059 0.000 2.404 15 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 15 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 15 G C 0.596 175.507 174.900 0.019 0.000 1.189 15 G CA 0.878 46.002 45.100 0.040 0.000 0.789 15 G HN 0.393 nan 8.290 nan 0.000 0.533 16 S N -1.806 113.905 115.700 0.018 0.000 2.688 16 S HA 0.515 4.985 4.470 0.000 0.000 0.275 16 S C -2.675 171.922 174.600 -0.006 0.000 1.175 16 S CA -0.792 57.412 58.200 0.007 0.000 0.818 16 S CB 1.474 64.688 63.200 0.023 0.000 1.157 16 S HN -0.121 nan 8.310 nan 0.000 0.482 17 P HA 0.088 nan 4.420 nan 0.000 0.221 17 P C 1.364 178.674 177.300 0.017 0.000 1.145 17 P CA 1.676 64.775 63.100 -0.002 0.000 0.795 17 P CB -0.393 31.316 31.700 0.015 0.000 0.775 18 G N -0.671 108.143 108.800 0.024 0.000 2.603 18 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 18 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 18 G C 1.363 176.285 174.900 0.037 0.000 1.140 18 G CA 0.120 45.241 45.100 0.036 0.000 0.800 18 G HN 0.255 nan 8.290 nan 0.000 0.533 19 E N -0.023 120.191 120.200 0.025 0.000 2.122 19 E HA 0.140 4.490 4.350 0.000 0.000 0.190 19 E C 2.309 178.910 176.600 0.001 0.000 0.977 19 E CA -0.102 56.310 56.400 0.021 0.000 0.820 19 E CB -0.089 29.630 29.700 0.032 0.000 0.770 19 E HN 0.244 nan 8.360 nan 0.000 0.462 20 L N 1.641 122.839 121.223 -0.041 0.000 2.127 20 L HA -0.177 4.163 4.340 0.000 0.000 0.211 20 L C 1.669 178.554 176.870 0.025 0.000 1.089 20 L CA 0.937 55.707 54.840 -0.117 0.000 0.757 20 L CB -0.222 41.651 42.059 -0.310 0.000 0.899 20 L HN 0.156 nan 8.230 nan 0.000 0.434 21 N N -0.631 118.122 118.700 0.088 0.000 2.519 21 N HA -0.105 4.635 4.740 0.000 0.000 0.186 21 N C 1.574 177.187 175.510 0.172 0.000 1.062 21 N CA 0.947 54.104 53.050 0.178 0.000 0.910 21 N CB 0.133 38.694 38.487 0.123 0.000 0.958 21 N HN 0.232 nan 8.380 nan 0.000 0.445 22 S N -0.597 115.194 115.700 0.152 0.000 2.511 22 S HA 0.142 4.612 4.470 0.000 0.000 0.214 22 S C 0.149 174.880 174.600 0.219 0.000 0.997 22 S CA -0.549 57.736 58.200 0.141 0.000 0.908 22 S CB 0.301 63.557 63.200 0.093 0.000 0.803 22 S HN 0.185 nan 8.310 nan 0.000 0.504 23 F N 3.146 123.130 119.950 0.057 0.000 2.434 23 F HA 0.333 4.860 4.527 0.000 0.000 0.358 23 F C 0.822 176.696 175.800 0.122 0.000 1.136 23 F CA -1.882 56.153 58.000 0.058 0.000 1.157 23 F CB 0.264 39.273 39.000 0.013 0.000 1.167 23 F HN -0.047 nan 8.300 nan 0.000 0.539 24 L N 9.077 130.217 121.223 -0.138 0.000 2.012 24 L HA -0.066 4.274 4.340 0.000 0.000 0.210 24 L C -0.862 175.803 176.870 -0.342 0.000 1.073 24 L CA 2.008 56.734 54.840 -0.190 0.000 0.748 24 L CB -1.433 40.547 42.059 -0.132 0.000 0.891 24 L HN 0.412 nan 8.230 nan 0.000 0.431 25 P HA -0.266 nan 4.420 nan 0.000 0.216 25 P C 1.265 178.385 177.300 -0.300 0.000 1.154 25 P CA 1.703 64.466 63.100 -0.561 0.000 0.865 25 P CB -0.258 30.872 31.700 -0.950 0.000 0.789 26 Y N 0.259 120.320 120.300 -0.398 0.000 2.109 26 Y HA -0.165 4.385 4.550 0.000 0.000 0.285 26 Y C 2.153 178.026 175.900 -0.045 0.000 1.131 26 Y CA 1.479 59.538 58.100 -0.069 0.000 1.121 26 Y CB -1.206 37.328 38.460 0.122 0.000 0.987 26 Y HN -0.234 nan 8.280 nan 0.000 0.495 27 L N -0.769 120.342 121.223 -0.187 0.000 2.042 27 L HA -0.265 4.075 4.340 0.000 0.000 0.210 27 L C 2.361 179.106 176.870 -0.207 0.000 1.076 27 L CA 0.922 55.618 54.840 -0.239 0.000 0.749 27 L CB -0.785 41.236 42.059 -0.064 0.000 0.893 27 L HN 0.269 nan 8.230 nan 0.000 0.432 28 L N -0.614 120.511 121.223 -0.164 0.000 1.976 28 L HA -0.210 4.130 4.340 0.000 0.000 0.209 28 L C 2.647 179.449 176.870 -0.114 0.000 1.071 28 L CA 2.151 56.913 54.840 -0.129 0.000 0.746 28 L CB -1.279 40.706 42.059 -0.123 0.000 0.890 28 L HN 0.195 nan 8.230 nan 0.000 0.432 29 T N -1.367 113.117 114.554 -0.118 0.000 2.759 29 T HA -0.245 4.105 4.350 0.000 0.000 0.269 29 T C 2.091 176.752 174.700 -0.065 0.000 1.042 29 T CA 1.455 63.514 62.100 -0.069 0.000 1.140 29 T CB -0.147 68.693 68.868 -0.046 0.000 0.864 29 T HN 0.079 nan 8.240 nan 0.000 0.455 30 R N 0.864 121.261 120.500 -0.171 0.000 2.070 30 R HA 0.122 4.462 4.340 0.000 0.000 0.233 30 R C 2.215 178.490 176.300 -0.042 0.000 1.137 30 R CA 1.410 57.403 56.100 -0.178 0.000 0.945 30 R CB -0.684 29.354 30.300 -0.436 0.000 0.845 30 R HN 0.418 nan 8.270 nan 0.000 0.430 31 I N -0.344 120.188 120.570 -0.064 0.000 2.500 31 I HA -0.165 4.005 4.170 0.000 0.000 0.252 31 I C 1.657 177.803 176.117 0.048 0.000 1.142 31 I CA 1.208 62.506 61.300 -0.003 0.000 1.451 31 I CB -0.204 37.773 38.000 -0.037 0.000 1.093 31 I HN 0.215 nan 8.210 nan 0.000 0.430 32 T N -0.849 113.718 114.554 0.023 0.000 2.746 32 T HA -0.274 4.076 4.350 0.000 0.000 0.267 32 T C 1.848 176.617 174.700 0.116 0.000 1.039 32 T CA 1.869 64.001 62.100 0.052 0.000 1.142 32 T CB -0.439 68.438 68.868 0.015 0.000 0.866 32 T HN 0.436 nan 8.240 nan 0.000 0.444 33 H N 0.992 120.071 119.070 0.016 0.000 2.293 33 H HA 0.058 4.614 4.556 0.000 0.000 0.300 33 H C 2.075 177.412 175.328 0.015 0.000 1.082 33 H CA 1.468 57.523 56.048 0.010 0.000 1.308 33 H CB -0.540 29.215 29.762 -0.011 0.000 1.375 33 H HN 0.275 nan 8.280 nan 0.000 0.495 34 I N -0.110 120.508 120.570 0.080 0.000 2.300 34 I HA -0.338 3.832 4.170 0.000 0.000 0.252 34 I C 2.380 178.476 176.117 -0.035 0.000 1.119 34 I CA 1.332 62.644 61.300 0.020 0.000 1.384 34 I CB -0.313 37.736 38.000 0.082 0.000 1.062 34 I HN 0.567 nan 8.210 nan 0.000 0.426 35 W N 1.061 122.260 121.300 -0.168 0.000 2.488 35 W HA -0.110 4.550 4.660 -0.000 0.000 0.304 35 W C 2.565 178.928 176.519 -0.259 0.000 1.175 35 W CA 1.232 58.454 57.345 -0.205 0.000 1.365 35 W CB -0.327 29.043 29.460 -0.150 0.000 1.131 35 W HN 0.009 nan 8.180 nan 0.000 0.520 36 S N 1.091 116.779 115.700 -0.020 0.000 2.359 36 S HA -0.256 4.214 4.470 0.000 0.000 0.224 36 S C 2.087 176.504 174.600 -0.305 0.000 1.035 36 S CA 2.411 60.526 58.200 -0.141 0.000 1.018 36 S CB -0.754 62.421 63.200 -0.042 0.000 0.876 36 S HN 0.447 nan 8.310 nan 0.000 0.448 37 S N 1.698 117.154 115.700 -0.408 0.000 2.355 37 S HA -0.075 4.395 4.470 0.000 0.000 0.222 37 S C 1.701 176.089 174.600 -0.352 0.000 1.031 37 S CA 0.917 58.876 58.200 -0.401 0.000 0.993 37 S CB -0.526 62.334 63.200 -0.567 0.000 0.859 37 S HN 0.516 nan 8.310 nan 0.000 0.453 38 E N 1.007 120.959 120.200 -0.414 0.000 2.038 38 E HA -0.126 4.224 4.350 0.000 0.000 0.195 38 E C 2.049 178.269 176.600 -0.632 0.000 1.000 38 E CA 1.519 57.630 56.400 -0.483 0.000 0.803 38 E CB -0.405 28.948 29.700 -0.579 0.000 0.750 38 E HN 0.385 nan 8.360 nan 0.000 0.448 39 L N 1.352 122.077 121.223 -0.830 0.000 2.131 39 L HA -0.180 4.160 4.340 0.000 0.000 0.210 39 L C 1.964 178.600 176.870 -0.390 0.000 1.092 39 L CA 1.371 55.766 54.840 -0.742 0.000 0.759 39 L CB -0.636 40.921 42.059 -0.838 0.000 0.903 39 L HN 0.174 nan 8.230 nan 0.000 0.435 40 N N -0.705 117.802 118.700 -0.321 0.000 2.120 40 N HA -0.216 4.524 4.740 0.000 0.000 0.188 40 N C 1.614 177.035 175.510 -0.149 0.000 1.024 40 N CA 1.071 54.003 53.050 -0.197 0.000 0.852 40 N CB 0.095 38.480 38.487 -0.170 0.000 1.003 40 N HN 0.518 nan 8.380 nan 0.000 0.424 41 Q N -0.331 119.373 119.800 -0.161 0.000 2.354 41 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 41 Q C 1.593 177.549 176.000 -0.074 0.000 0.933 41 Q CA 0.588 56.330 55.803 -0.101 0.000 0.901 41 Q CB 0.326 29.010 28.738 -0.090 0.000 1.007 41 Q HN 0.292 nan 8.270 nan 0.000 0.495 42 A N 0.217 122.979 122.820 -0.098 0.000 2.169 42 A HA 0.111 4.431 4.320 0.000 0.000 0.212 42 A C 1.125 178.701 177.584 -0.014 0.000 1.153 42 A CA 0.512 52.541 52.037 -0.012 0.000 0.756 42 A CB 0.251 19.305 19.000 0.090 0.000 0.813 42 A HN 0.277 nan 8.150 nan 0.000 0.471 43 L N -1.156 120.034 121.223 -0.055 0.000 3.193 43 L HA 0.319 4.659 4.340 0.000 0.000 0.305 43 L C 1.593 178.439 176.870 -0.039 0.000 1.299 43 L CA 0.146 54.962 54.840 -0.040 0.000 0.904 43 L CB 0.713 42.740 42.059 -0.053 0.000 1.331 43 L HN 0.274 nan 8.230 nan 0.000 0.588 44 A N 0.058 122.857 122.820 -0.035 0.000 1.874 44 A HA -0.112 4.208 4.320 0.000 0.000 0.214 44 A C 2.336 179.909 177.584 -0.019 0.000 1.189 44 A CA 1.647 53.666 52.037 -0.030 0.000 0.615 44 A CB -0.271 18.712 19.000 -0.029 0.000 0.830 44 A HN 0.483 nan 8.150 nan 0.000 0.443 45 S N -0.286 115.406 115.700 -0.014 0.000 2.515 45 S HA -0.058 4.412 4.470 0.000 0.000 0.231 45 S C 1.189 175.784 174.600 -0.008 0.000 0.987 45 S CA 1.062 59.257 58.200 -0.009 0.000 0.936 45 S CB -0.189 63.007 63.200 -0.007 0.000 0.766 45 S HN 0.511 nan 8.310 nan 0.000 0.528 46 E N 0.800 120.994 120.200 -0.009 0.000 2.481 46 E HA 0.121 4.471 4.350 0.000 0.000 0.195 46 E C -0.068 176.528 176.600 -0.008 0.000 1.047 46 E CA 0.132 56.529 56.400 -0.006 0.000 0.867 46 E CB -0.106 29.591 29.700 -0.005 0.000 0.858 46 E HN 0.351 nan 8.360 nan 0.000 0.513 47 K N -0.404 119.989 120.400 -0.012 0.000 3.167 47 K HA -0.150 4.170 4.320 0.000 0.000 0.272 47 K C -0.549 176.043 176.600 -0.014 0.000 1.137 47 K CA 0.277 56.557 56.287 -0.012 0.000 0.800 47 K CB -1.972 30.523 32.500 -0.008 0.000 1.253 47 K HN 0.101 nan 8.250 nan 0.000 0.497 48 L N 0.708 121.919 121.223 -0.020 0.000 2.709 48 L HA 0.300 4.640 4.340 0.000 0.000 0.236 48 L C -2.027 174.821 176.870 -0.035 0.000 1.266 48 L CA -1.980 52.846 54.840 -0.022 0.000 0.987 48 L CB 0.708 42.755 42.059 -0.018 0.000 1.306 48 L HN -0.078 nan 8.230 nan 0.000 0.467 49 P HA 0.012 nan 4.420 nan 0.000 0.269 49 P C 1.067 178.343 177.300 -0.040 0.000 1.211 49 P CA 0.013 63.089 63.100 -0.040 0.000 0.781 49 P CB 0.490 32.174 31.700 -0.028 0.000 0.877 50 T N 0.213 114.736 114.554 -0.051 0.000 2.665 50 T HA -0.133 4.217 4.350 0.000 0.000 0.268 50 T C -0.986 173.707 174.700 -0.013 0.000 1.035 50 T CA 1.668 63.745 62.100 -0.039 0.000 1.151 50 T CB -2.423 66.418 68.868 -0.045 0.000 0.862 50 T HN 0.362 nan 8.240 nan 0.000 0.438 51 P HA -0.100 nan 4.420 nan 0.000 0.217 51 P C 1.427 178.726 177.300 -0.001 0.000 1.148 51 P CA 1.378 64.476 63.100 -0.003 0.000 0.834 51 P CB -0.084 31.613 31.700 -0.005 0.000 0.783 52 K N -1.606 118.791 120.400 -0.005 0.000 2.186 52 K HA -0.008 4.312 4.320 0.000 0.000 0.202 52 K C 1.831 178.434 176.600 0.005 0.000 1.052 52 K CA 0.516 56.802 56.287 -0.001 0.000 0.965 52 K CB -0.552 31.946 32.500 -0.004 0.000 0.746 52 K HN 0.057 nan 8.250 nan 0.000 0.457 53 L N 1.480 122.705 121.223 0.003 0.000 2.109 53 L HA -0.061 4.279 4.340 0.000 0.000 0.207 53 L C 1.999 178.886 176.870 0.027 0.000 1.086 53 L CA 1.491 56.339 54.840 0.013 0.000 0.760 53 L CB -0.214 41.848 42.059 0.005 0.000 0.910 53 L HN -0.025 nan 8.230 nan 0.000 0.437 54 R N -1.090 119.425 120.500 0.025 0.000 2.066 54 R HA -0.086 4.254 4.340 0.000 0.000 0.232 54 R C 2.239 178.552 176.300 0.022 0.000 1.131 54 R CA 1.527 57.643 56.100 0.028 0.000 0.955 54 R CB -0.407 29.905 30.300 0.020 0.000 0.851 54 R HN 0.327 nan 8.270 nan 0.000 0.432 55 L N 0.612 121.844 121.223 0.015 0.000 1.989 55 L HA -0.236 4.104 4.340 0.000 0.000 0.211 55 L C 2.466 179.350 176.870 0.024 0.000 1.071 55 L CA 1.468 56.316 54.840 0.013 0.000 0.749 55 L CB -0.663 41.401 42.059 0.009 0.000 0.890 55 L HN 0.278 nan 8.230 nan 0.000 0.431 56 L N -0.607 120.631 121.223 0.026 0.000 1.971 56 L HA -0.293 4.047 4.340 0.000 0.000 0.215 56 L C 2.836 179.733 176.870 0.045 0.000 1.072 56 L CA 1.951 56.810 54.840 0.032 0.000 0.758 56 L CB -0.713 41.362 42.059 0.028 0.000 0.889 56 L HN 0.310 nan 8.230 nan 0.000 0.433 57 S N -1.228 114.501 115.700 0.049 0.000 2.442 57 S HA -0.154 4.316 4.470 0.000 0.000 0.236 57 S C 2.076 176.724 174.600 0.079 0.000 1.007 57 S CA 1.647 59.883 58.200 0.061 0.000 0.965 57 S CB -0.003 63.235 63.200 0.064 0.000 0.773 57 S HN 0.372 nan 8.310 nan 0.000 0.504 58 S N 0.726 116.474 115.700 0.078 0.000 2.421 58 S HA 0.274 4.744 4.470 0.000 0.000 0.224 58 S C 1.643 176.337 174.600 0.157 0.000 1.035 58 S CA 0.297 58.570 58.200 0.122 0.000 0.953 58 S CB -0.251 62.969 63.200 0.032 0.000 0.810 58 S HN 0.460 nan 8.310 nan 0.000 0.497 59 L N 1.376 122.656 121.223 0.094 0.000 2.187 59 L HA -0.110 4.230 4.340 0.000 0.000 0.213 59 L C 2.564 179.494 176.870 0.100 0.000 1.100 59 L CA 1.190 56.085 54.840 0.092 0.000 0.765 59 L CB -0.453 41.640 42.059 0.057 0.000 0.904 59 L HN 0.374 nan 8.230 nan 0.000 0.437 60 S N -0.634 115.120 115.700 0.089 0.000 2.428 60 S HA -0.056 4.414 4.470 0.000 0.000 0.230 60 S C 1.900 176.540 174.600 0.066 0.000 1.014 60 S CA 1.010 59.251 58.200 0.068 0.000 0.957 60 S CB 0.194 63.428 63.200 0.057 0.000 0.784 60 S HN 0.435 nan 8.310 nan 0.000 0.499 61 A N -0.409 122.474 122.820 0.105 0.000 1.942 61 A HA 0.326 4.646 4.320 0.000 0.000 0.209 61 A C 1.504 179.054 177.584 -0.055 0.000 1.214 61 A CA 0.423 52.477 52.037 0.028 0.000 0.686 61 A CB -0.612 18.415 19.000 0.045 0.000 0.871 61 A HN 0.602 nan 8.150 nan 0.000 0.460 62 Y N -0.244 120.065 120.300 0.014 0.000 2.466 62 Y HA 0.316 4.866 4.550 0.000 0.000 0.272 62 Y C 2.093 178.013 175.900 0.033 0.000 1.169 62 Y CA 0.153 58.270 58.100 0.029 0.000 1.285 62 Y CB 0.036 38.528 38.460 0.053 0.000 1.078 62 Y HN 0.455 nan 8.280 nan 0.000 0.523 63 G N 0.448 109.336 108.800 0.146 0.000 2.934 63 G HA2 -0.382 3.578 3.960 0.000 0.000 0.231 63 G HA3 -0.382 3.578 3.960 0.000 0.000 0.231 63 G C 0.378 175.335 174.900 0.095 0.000 1.235 63 G CA 0.838 45.993 45.100 0.092 0.000 0.812 63 G HN 0.408 nan 8.290 nan 0.000 0.521 64 E N -0.449 119.824 120.200 0.121 0.000 2.335 64 E HA 0.689 5.040 4.350 0.000 0.000 0.280 64 E C -1.287 175.375 176.600 0.104 0.000 0.918 64 E CA -0.778 55.676 56.400 0.090 0.000 0.765 64 E CB 1.368 31.108 29.700 0.066 0.000 1.218 64 E HN 0.429 nan 8.360 nan 0.000 0.425 65 L N 1.866 123.128 121.223 0.065 0.000 2.518 65 L HA 0.444 4.784 4.340 0.000 0.000 0.257 65 L C -0.356 176.521 176.870 0.011 0.000 0.980 65 L CA -0.941 53.924 54.840 0.041 0.000 0.837 65 L CB 2.424 44.499 42.059 0.026 0.000 1.410 65 L HN 0.703 nan 8.230 nan 0.000 0.410 66 T N -1.955 112.592 114.554 -0.012 0.000 2.922 66 T HA 0.233 4.583 4.350 0.000 0.000 0.285 66 T C 1.050 175.735 174.700 -0.024 0.000 1.005 66 T CA -0.236 61.851 62.100 -0.022 0.000 1.061 66 T CB 1.930 70.774 68.868 -0.040 0.000 1.007 66 T HN 0.492 nan 8.240 nan 0.000 0.502 67 V N 1.994 121.897 119.914 -0.018 0.000 2.688 67 V HA 0.009 4.129 4.120 0.000 0.000 0.256 67 V C 2.158 178.238 176.094 -0.023 0.000 1.084 67 V CA 2.508 64.798 62.300 -0.016 0.000 1.103 67 V CB -1.414 30.402 31.823 -0.011 0.000 0.688 67 V HN 1.083 nan 8.190 nan 0.000 0.480 68 G N -0.953 107.825 108.800 -0.036 0.000 2.418 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 68 G C 1.462 176.328 174.900 -0.057 0.000 1.158 68 G CA 0.947 46.017 45.100 -0.049 0.000 0.771 68 G HN 0.601 nan 8.290 nan 0.000 0.545 69 Q N -0.379 119.378 119.800 -0.072 0.000 2.083 69 Q HA 0.141 4.481 4.340 0.000 0.000 0.198 69 Q C 2.639 178.658 176.000 0.032 0.000 0.969 69 Q CA 0.613 56.393 55.803 -0.039 0.000 0.838 69 Q CB -0.202 28.498 28.738 -0.065 0.000 0.900 69 Q HN 0.411 nan 8.270 nan 0.000 0.436 70 L N 0.109 121.327 121.223 -0.007 0.000 2.191 70 L HA -0.153 4.187 4.340 0.000 0.000 0.212 70 L C 2.303 179.170 176.870 -0.006 0.000 1.103 70 L CA 0.775 55.607 54.840 -0.014 0.000 0.769 70 L CB -0.397 41.655 42.059 -0.011 0.000 0.908 70 L HN 0.212 nan 8.230 nan 0.000 0.438 71 A N -0.922 121.897 122.820 -0.000 0.000 2.016 71 A HA -0.089 4.231 4.320 0.000 0.000 0.217 71 A C 2.313 179.904 177.584 0.011 0.000 1.162 71 A CA 1.688 53.726 52.037 0.002 0.000 0.662 71 A CB -0.439 18.560 19.000 -0.002 0.000 0.812 71 A HN 0.321 nan 8.150 nan 0.000 0.450 72 T N 0.180 114.752 114.554 0.030 0.000 2.852 72 T HA 0.077 4.427 4.350 0.000 0.000 0.256 72 T C 1.796 176.514 174.700 0.029 0.000 1.038 72 T CA 1.020 63.153 62.100 0.055 0.000 1.141 72 T CB -0.260 68.681 68.868 0.123 0.000 0.869 72 T HN 0.317 nan 8.240 nan 0.000 0.439 73 L N 0.643 121.868 121.223 0.004 0.000 2.093 73 L HA 0.096 4.436 4.340 0.000 0.000 0.208 73 L C 2.362 179.205 176.870 -0.046 0.000 1.085 73 L CA 1.078 55.870 54.840 -0.081 0.000 0.755 73 L CB -0.510 41.434 42.059 -0.191 0.000 0.904 73 L HN 0.316 nan 8.230 nan 0.000 0.435 74 G N 0.172 108.957 108.800 -0.024 0.000 3.591 74 G HA2 0.358 4.318 3.960 0.000 0.000 0.282 74 G HA3 0.358 4.318 3.960 0.000 0.000 0.282 74 G C 0.683 175.581 174.900 -0.004 0.000 1.238 74 G CA 0.332 45.425 45.100 -0.012 0.000 0.993 74 G HN 0.159 nan 8.290 nan 0.000 0.542 78 Q N 0.346 120.143 119.800 -0.004 0.000 2.061 78 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 78 Q C 2.122 178.119 176.000 -0.005 0.000 0.984 78 Q CA 2.422 58.221 55.803 -0.006 0.000 0.846 78 Q CB -0.259 28.474 28.738 -0.009 0.000 0.902 78 Q HN 0.661 nan 8.270 nan 0.000 0.421 79 S N 0.686 116.384 115.700 -0.004 0.000 2.359 79 S HA -0.197 4.273 4.470 0.000 0.000 0.222 79 S C 2.136 176.735 174.600 -0.002 0.000 1.038 79 S CA 1.982 60.180 58.200 -0.003 0.000 1.051 79 S CB -1.053 62.146 63.200 -0.002 0.000 0.944 79 S HN 0.330 nan 8.310 nan 0.000 0.433 80 T N 1.816 116.369 114.554 -0.001 0.000 2.720 80 T HA -0.080 4.270 4.350 0.000 0.000 0.268 80 T C 2.012 176.711 174.700 -0.001 0.000 1.037 80 T CA 1.952 64.051 62.100 -0.001 0.000 1.144 80 T CB -1.041 67.827 68.868 0.000 0.000 0.864 80 T HN 0.642 nan 8.240 nan 0.000 0.444 81 T N 1.326 115.879 114.554 -0.002 0.000 2.809 81 T HA -0.044 4.306 4.350 0.000 0.000 0.260 81 T C 2.305 177.004 174.700 -0.003 0.000 1.039 81 T CA 1.248 63.347 62.100 -0.002 0.000 1.141 81 T CB -0.488 68.377 68.868 -0.004 0.000 0.869 81 T HN 0.381 nan 8.240 nan 0.000 0.437 82 S N 0.836 116.533 115.700 -0.004 0.000 2.400 82 S HA -0.102 4.368 4.470 0.000 0.000 0.232 82 S C 2.074 176.672 174.600 -0.002 0.000 1.025 82 S CA 1.011 59.209 58.200 -0.004 0.000 0.993 82 S CB -0.182 63.015 63.200 -0.005 0.000 0.808 82 S HN 0.391 nan 8.310 nan 0.000 0.478 83 R N -0.423 120.076 120.500 -0.002 0.000 2.246 83 R HA 0.098 4.438 4.340 0.000 0.000 0.199 83 R C 2.026 178.325 176.300 -0.001 0.000 0.984 83 R CA 1.250 57.349 56.100 -0.002 0.000 1.015 83 R CB -0.289 30.010 30.300 -0.002 0.000 0.930 83 R HN 0.372 nan 8.270 nan 0.000 0.475 84 T N 0.337 114.890 114.554 -0.001 0.000 2.942 84 T HA -0.020 4.330 4.350 0.000 0.000 0.265 84 T C 1.876 176.576 174.700 0.001 0.000 1.062 84 T CA 0.738 62.837 62.100 -0.001 0.000 1.139 84 T CB 0.133 69.001 68.868 -0.001 0.000 0.883 84 T HN -0.033 nan 8.240 nan 0.000 0.468 85 V N 2.110 122.024 119.914 0.001 0.000 2.548 85 V HA -0.107 4.013 4.120 0.000 0.000 0.249 85 V C 2.236 178.332 176.094 0.002 0.000 1.055 85 V CA 1.291 63.592 62.300 0.002 0.000 1.065 85 V CB -0.495 31.329 31.823 0.002 0.000 0.681 85 V HN 0.400 nan 8.190 nan 0.000 0.462 86 D N 0.212 120.613 120.400 0.001 0.000 2.104 86 D HA -0.213 4.427 4.640 0.000 0.000 0.194 86 D C 2.304 178.605 176.300 0.001 0.000 0.994 86 D CA 1.422 55.422 54.000 0.001 0.000 0.830 86 D CB -0.228 40.572 40.800 -0.000 0.000 0.959 86 D HN 0.532 nan 8.370 nan 0.000 0.452 87 Q N 0.010 119.811 119.800 0.001 0.000 2.084 87 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 87 Q C 2.542 178.543 176.000 0.002 0.000 0.978 87 Q CA 0.751 56.555 55.803 0.000 0.000 0.844 87 Q CB -0.137 28.601 28.738 -0.001 0.000 0.898 87 Q HN 0.307 nan 8.270 nan 0.000 0.426 88 L N -0.107 121.118 121.223 0.003 0.000 2.156 88 L HA -0.137 4.203 4.340 0.000 0.000 0.208 88 L C 2.241 179.114 176.870 0.005 0.000 1.095 88 L CA 0.472 55.314 54.840 0.005 0.000 0.770 88 L CB -0.137 41.926 42.059 0.007 0.000 0.914 88 L HN 0.069 nan 8.230 nan 0.000 0.439 89 V N -0.610 119.307 119.914 0.005 0.000 2.453 89 V HA -0.244 3.876 4.120 0.000 0.000 0.247 89 V C 1.975 178.071 176.094 0.004 0.000 1.048 89 V CA 1.649 63.952 62.300 0.005 0.000 1.049 89 V CB -0.461 31.364 31.823 0.004 0.000 0.672 89 V HN 0.397 nan 8.190 nan 0.000 0.457 90 D N 0.216 120.618 120.400 0.003 0.000 2.144 90 D HA -0.150 4.490 4.640 0.000 0.000 0.199 90 D C 2.165 178.466 176.300 0.002 0.000 0.984 90 D CA 1.176 55.177 54.000 0.002 0.000 0.834 90 D CB -0.158 40.643 40.800 0.001 0.000 0.955 90 D HN 0.533 nan 8.370 nan 0.000 0.465 91 E N -0.667 119.534 120.200 0.003 0.000 2.427 91 E HA 0.124 4.474 4.350 0.000 0.000 0.196 91 E C 1.291 177.893 176.600 0.004 0.000 1.028 91 E CA 0.529 56.931 56.400 0.003 0.000 0.864 91 E CB 0.222 29.924 29.700 0.002 0.000 0.813 91 E HN 0.321 nan 8.360 nan 0.000 0.514 92 G N 0.573 109.376 108.800 0.005 0.000 2.175 92 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 92 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 92 G C 0.876 175.781 174.900 0.008 0.000 0.982 92 G CA 0.319 45.422 45.100 0.006 0.000 0.641 92 G HN 0.242 nan 8.290 nan 0.000 0.527 93 L N -0.133 121.094 121.223 0.008 0.000 2.156 93 L HA 0.485 4.825 4.340 0.000 0.000 0.208 93 L C 1.656 178.534 176.870 0.013 0.000 1.095 93 L CA 1.429 56.276 54.840 0.010 0.000 0.770 93 L CB -0.297 41.768 42.059 0.010 0.000 0.914 93 L HN 0.645 nan 8.230 nan 0.000 0.439 94 A N -0.932 121.896 122.820 0.012 0.000 2.564 94 A HA 0.872 5.192 4.320 0.000 0.000 0.288 94 A C -1.405 176.186 177.584 0.012 0.000 1.164 94 A CA -0.018 52.028 52.037 0.014 0.000 0.712 94 A CB 1.492 20.501 19.000 0.016 0.000 1.303 94 A HN 0.011 nan 8.150 nan 0.000 0.418 95 A N 0.109 122.937 122.820 0.013 0.000 2.539 95 A HA 0.775 5.095 4.320 0.000 0.000 0.296 95 A C -0.778 176.812 177.584 0.010 0.000 1.073 95 A CA -0.700 51.344 52.037 0.011 0.000 0.700 95 A CB 1.171 20.178 19.000 0.011 0.000 1.296 95 A HN 0.753 nan 8.150 nan 0.000 0.405 96 R N 0.908 121.413 120.500 0.008 0.000 2.254 96 R HA 0.626 4.966 4.340 0.000 0.000 0.318 96 R C 0.045 176.349 176.300 0.007 0.000 1.031 96 R CA -0.094 56.010 56.100 0.007 0.000 0.905 96 R CB 1.645 31.947 30.300 0.004 0.000 1.050 96 R HN 0.718 nan 8.270 nan 0.000 0.456 97 S N 2.490 118.194 115.700 0.008 0.000 3.255 97 S HA 0.682 5.152 4.470 0.000 0.000 0.305 97 S C -1.137 173.467 174.600 0.006 0.000 1.067 97 S CA -0.659 57.546 58.200 0.008 0.000 0.966 97 S CB 1.042 64.249 63.200 0.011 0.000 1.366 97 S HN 0.358 nan 8.310 nan 0.000 0.717 98 I N 1.033 121.607 120.570 0.007 0.000 2.913 98 I HA 0.436 4.606 4.170 0.000 0.000 0.302 98 I C -0.378 175.743 176.117 0.007 0.000 1.246 98 I CA -0.431 60.872 61.300 0.005 0.000 1.010 98 I CB 1.623 39.625 38.000 0.004 0.000 1.259 98 I HN 0.518 nan 8.210 nan 0.000 0.434 104 R N 2.533 123.031 120.500 -0.004 0.000 2.360 104 R HA 0.520 4.860 4.340 0.000 0.000 0.318 104 R C -1.321 174.975 176.300 -0.006 0.000 0.950 104 R CA -0.251 55.847 56.100 -0.003 0.000 0.837 104 R CB 1.397 31.695 30.300 -0.002 0.000 1.165 104 R HN 0.536 nan 8.270 nan 0.000 0.458 105 K N 2.456 122.852 120.400 -0.007 0.000 2.433 105 K HA 0.447 4.767 4.320 0.000 0.000 0.252 105 K C -0.853 175.743 176.600 -0.006 0.000 1.015 105 K CA -0.973 55.308 56.287 -0.010 0.000 0.860 105 K CB 1.623 34.113 32.500 -0.017 0.000 1.359 105 K HN 0.470 nan 8.250 nan 0.000 0.452 106 R N 1.319 121.814 120.500 -0.008 0.000 2.230 106 R HA 0.184 4.524 4.340 0.000 0.000 0.337 106 R C 0.126 176.424 176.300 -0.004 0.000 1.063 106 R CA -0.517 55.580 56.100 -0.005 0.000 0.935 106 R CB 0.671 30.968 30.300 -0.005 0.000 1.121 106 R HN 0.623 nan 8.270 nan 0.000 0.486 107 T N -1.528 113.027 114.554 0.001 0.000 2.902 107 T HA 0.650 5.000 4.350 0.000 0.000 0.287 107 T C 0.231 174.936 174.700 0.009 0.000 1.048 107 T CA -0.692 61.411 62.100 0.005 0.000 0.941 107 T CB 1.066 69.942 68.868 0.012 0.000 1.432 107 T HN 0.154 nan 8.240 nan 0.000 0.586 108 V N 0.349 120.272 119.914 0.015 0.000 3.007 108 V HA 0.794 4.914 4.120 0.000 0.000 0.311 108 V C -0.422 175.688 176.094 0.026 0.000 1.120 108 V CA -0.572 61.738 62.300 0.017 0.000 0.980 108 V CB 1.853 33.685 31.823 0.014 0.000 1.033 108 V HN 1.198 nan 8.190 nan 0.000 0.429 109 V N 0.768 120.698 119.914 0.025 0.000 3.232 109 V HA 0.642 4.762 4.120 0.000 0.000 0.303 109 V C -1.206 174.905 176.094 0.028 0.000 1.311 109 V CA -1.004 61.315 62.300 0.032 0.000 1.061 109 V CB 2.211 34.051 31.823 0.029 0.000 1.085 109 V HN 0.659 nan 8.190 nan 0.000 0.447 110 L N 3.016 124.258 121.223 0.032 0.000 2.281 110 L HA 0.484 4.824 4.340 0.000 0.000 0.285 110 L C 1.067 177.951 176.870 0.022 0.000 1.074 110 L CA -0.026 54.831 54.840 0.028 0.000 0.817 110 L CB 1.618 43.696 42.059 0.032 0.000 1.168 110 L HN 1.104 nan 8.230 nan 0.000 0.434 111 T N 0.165 114.730 114.554 0.018 0.000 2.726 111 T HA 0.170 4.520 4.350 0.000 0.000 0.294 111 T C 1.356 176.065 174.700 0.015 0.000 1.013 111 T CA -0.512 61.597 62.100 0.015 0.000 0.996 111 T CB 0.904 69.779 68.868 0.013 0.000 1.016 111 T HN 0.535 nan 8.240 nan 0.000 0.529 112 R N 0.271 120.779 120.500 0.013 0.000 2.094 112 R HA -0.125 4.215 4.340 0.000 0.000 0.239 112 R C 2.607 178.914 176.300 0.012 0.000 1.137 112 R CA 1.814 57.921 56.100 0.012 0.000 0.943 112 R CB -0.427 29.879 30.300 0.010 0.000 0.850 112 R HN 0.685 nan 8.270 nan 0.000 0.433 113 K N 0.161 120.567 120.400 0.011 0.000 2.074 113 K HA -0.157 4.163 4.320 0.000 0.000 0.209 113 K C 2.146 178.754 176.600 0.012 0.000 1.048 113 K CA 1.643 57.936 56.287 0.010 0.000 0.926 113 K CB -0.365 32.140 32.500 0.009 0.000 0.713 113 K HN 0.305 nan 8.250 nan 0.000 0.444 114 G N 1.545 110.353 108.800 0.014 0.000 2.514 114 G HA2 -0.306 3.655 3.960 0.000 0.000 0.217 114 G HA3 -0.306 3.655 3.960 0.000 0.000 0.217 114 G C 1.261 176.172 174.900 0.019 0.000 1.198 114 G CA 1.308 46.418 45.100 0.017 0.000 0.780 114 G HN 0.337 nan 8.290 nan 0.000 0.565 115 K N 0.526 120.938 120.400 0.019 0.000 2.063 115 K HA -0.068 4.252 4.320 0.000 0.000 0.208 115 K C 2.528 179.139 176.600 0.018 0.000 1.048 115 K CA 1.323 57.622 56.287 0.020 0.000 0.928 115 K CB -0.171 32.340 32.500 0.019 0.000 0.713 115 K HN 0.207 nan 8.250 nan 0.000 0.442 116 K N 1.324 121.733 120.400 0.015 0.000 2.020 116 K HA -0.204 4.116 4.320 0.000 0.000 0.212 116 K C 2.144 178.753 176.600 0.015 0.000 1.050 116 K CA 1.704 58.000 56.287 0.014 0.000 0.929 116 K CB -0.081 32.426 32.500 0.011 0.000 0.714 116 K HN 0.016 nan 8.250 nan 0.000 0.443 117 K N 0.897 121.306 120.400 0.015 0.000 2.283 117 K HA -0.051 4.269 4.320 0.000 0.000 0.202 117 K C 1.764 178.376 176.600 0.019 0.000 1.048 117 K CA 0.692 56.988 56.287 0.015 0.000 0.948 117 K CB 0.123 32.631 32.500 0.013 0.000 0.742 117 K HN 0.073 nan 8.250 nan 0.000 0.458 118 L N -0.284 120.953 121.223 0.023 0.000 2.131 118 L HA -0.003 4.337 4.340 0.000 0.000 0.206 118 L C 2.393 179.282 176.870 0.032 0.000 1.087 118 L CA 0.906 55.764 54.840 0.030 0.000 0.767 118 L CB -0.334 41.745 42.059 0.034 0.000 0.917 118 L HN 0.245 nan 8.230 nan 0.000 0.441 119 A N -0.561 122.274 122.820 0.026 0.000 2.016 119 A HA -0.175 4.145 4.320 0.000 0.000 0.217 119 A C 2.230 179.827 177.584 0.022 0.000 1.162 119 A CA 1.091 53.143 52.037 0.025 0.000 0.662 119 A CB -0.279 18.733 19.000 0.020 0.000 0.812 119 A HN 0.409 nan 8.150 nan 0.000 0.450 120 E N 0.508 120.719 120.200 0.019 0.000 2.028 120 E HA -0.188 4.162 4.350 0.000 0.000 0.191 120 E C 1.736 178.348 176.600 0.019 0.000 0.988 120 E CA 1.750 58.160 56.400 0.016 0.000 0.799 120 E CB -0.243 29.465 29.700 0.012 0.000 0.755 120 E HN 0.725 nan 8.360 nan 0.000 0.447 121 I N -0.220 120.364 120.570 0.023 0.000 3.444 121 I HA -0.010 4.160 4.170 0.000 0.000 0.287 121 I C 2.129 178.272 176.117 0.043 0.000 1.302 121 I CA 0.865 62.183 61.300 0.029 0.000 1.368 121 I CB 0.022 38.038 38.000 0.026 0.000 1.048 121 I HN -0.030 nan 8.210 nan 0.000 0.487 122 S N 1.556 117.281 115.700 0.043 0.000 2.406 122 S HA 0.132 4.602 4.470 0.000 0.000 0.228 122 S C -0.279 174.356 174.600 0.059 0.000 1.020 122 S CA 0.625 58.860 58.200 0.058 0.000 0.965 122 S CB -1.530 61.701 63.200 0.052 0.000 0.798 122 S HN 0.355 nan 8.310 nan 0.000 0.488 123 P HA 0.081 nan 4.420 nan 0.000 0.222 123 P C 1.724 179.038 177.300 0.023 0.000 1.153 123 P CA 0.440 63.557 63.100 0.028 0.000 0.798 123 P CB -0.122 31.584 31.700 0.009 0.000 0.796 124 L N -0.940 120.299 121.223 0.026 0.000 2.027 124 L HA -0.134 4.206 4.340 0.000 0.000 0.206 124 L C 2.015 178.946 176.870 0.102 0.000 1.074 124 L CA 1.650 56.502 54.840 0.020 0.000 0.745 124 L CB -0.673 41.414 42.059 0.047 0.000 0.898 124 L HN -0.178 nan 8.230 nan 0.000 0.433 125 I N 0.655 121.308 120.570 0.139 0.000 2.208 125 I HA -0.285 3.885 4.170 0.000 0.000 0.245 125 I C 2.176 178.457 176.117 0.274 0.000 1.097 125 I CA 1.389 62.812 61.300 0.204 0.000 1.363 125 I CB -1.626 36.473 38.000 0.166 0.000 1.051 125 I HN 0.459 nan 8.210 nan 0.000 0.413 126 N N 0.766 119.586 118.700 0.201 0.000 2.331 126 N HA -0.142 4.598 4.740 0.000 0.000 0.180 126 N C 1.405 177.022 175.510 0.178 0.000 1.019 126 N CA 0.943 54.124 53.050 0.217 0.000 0.881 126 N CB -0.199 38.368 38.487 0.133 0.000 0.972 126 N HN 0.350 nan 8.380 nan 0.000 0.435 127 D N 0.523 120.970 120.400 0.079 0.000 2.097 127 D HA -0.087 4.553 4.640 0.000 0.000 0.195 127 D C 1.719 178.021 176.300 0.004 0.000 0.989 127 D CA 0.754 54.739 54.000 -0.025 0.000 0.827 127 D CB -0.376 40.321 40.800 -0.171 0.000 0.966 127 D HN 0.134 nan 8.370 nan 0.000 0.456 128 F N 0.401 120.402 119.950 0.085 0.000 2.171 128 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 128 F C 2.419 178.446 175.800 0.378 0.000 1.090 128 F CA 1.085 59.138 58.000 0.088 0.000 1.293 128 F CB -0.676 38.194 39.000 -0.217 0.000 1.013 128 F HN 0.211 nan 8.300 nan 0.000 0.486 129 H N -0.936 118.444 119.070 0.518 0.000 2.293 129 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 129 H C 2.345 177.799 175.328 0.210 0.000 1.082 129 H CA 0.922 57.206 56.048 0.393 0.000 1.308 129 H CB 0.026 29.942 29.762 0.256 0.000 1.375 129 H HN 0.199 nan 8.280 nan 0.000 0.495 130 A N 0.813 123.776 122.820 0.238 0.000 1.940 130 A HA -0.218 4.102 4.320 0.000 0.000 0.219 130 A C 2.105 179.757 177.584 0.113 0.000 1.176 130 A CA 1.919 54.010 52.037 0.090 0.000 0.631 130 A CB -0.461 18.564 19.000 0.042 0.000 0.814 130 A HN 0.610 nan 8.150 nan 0.000 0.446 131 E N -1.213 119.082 120.200 0.158 0.000 2.268 131 E HA -0.120 4.230 4.350 0.000 0.000 0.195 131 E C 1.813 178.520 176.600 0.179 0.000 0.995 131 E CA 1.014 57.499 56.400 0.142 0.000 0.836 131 E CB -0.094 29.684 29.700 0.130 0.000 0.763 131 E HN 0.626 nan 8.360 nan 0.000 0.491 132 L N -0.118 121.255 121.223 0.249 0.000 2.185 132 L HA -0.033 4.307 4.340 0.000 0.000 0.198 132 L C 1.816 178.770 176.870 0.141 0.000 1.079 132 L CA 0.644 55.622 54.840 0.230 0.000 0.780 132 L CB 0.203 42.457 42.059 0.325 0.000 0.955 132 L HN 0.004 nan 8.230 nan 0.000 0.462 133 V N -1.473 118.519 119.914 0.131 0.000 3.544 133 V HA 0.310 4.430 4.120 0.000 0.000 0.304 133 V C 1.945 178.061 176.094 0.037 0.000 1.256 133 V CA 0.312 62.648 62.300 0.060 0.000 1.232 133 V CB -1.711 30.125 31.823 0.022 0.000 1.065 133 V HN 0.418 nan 8.190 nan 0.000 0.423 134 G N 2.288 111.122 108.800 0.056 0.000 2.908 134 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 134 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 134 G C 0.855 175.767 174.900 0.020 0.000 1.311 134 G CA 1.633 46.756 45.100 0.039 0.000 0.787 134 G HN 0.625 nan 8.290 nan 0.000 0.700 135 N N -0.027 118.686 118.700 0.022 0.000 2.378 135 N HA 0.316 5.056 4.740 0.000 0.000 0.243 135 N C -0.569 174.948 175.510 0.012 0.000 1.137 135 N CA -0.137 52.921 53.050 0.014 0.000 0.862 135 N CB 0.991 39.488 38.487 0.017 0.000 1.116 135 N HN 0.141 nan 8.380 nan 0.000 0.499 136 V N 0.829 120.749 119.914 0.010 0.000 2.406 136 V HA 0.044 4.164 4.120 0.000 0.000 0.272 136 V C 0.533 176.626 176.094 -0.002 0.000 1.043 136 V CA -1.031 61.273 62.300 0.006 0.000 0.915 136 V CB 1.043 32.870 31.823 0.006 0.000 0.988 136 V HN 0.303 nan 8.190 nan 0.000 0.466 137 D N 7.383 127.782 120.400 -0.001 0.000 2.583 137 D HA -0.026 4.614 4.640 0.000 0.000 0.232 137 D C -1.596 174.698 176.300 -0.010 0.000 1.128 137 D CA -0.799 53.198 54.000 -0.004 0.000 0.859 137 D CB 1.851 42.650 40.800 -0.002 0.000 1.169 137 D HN 0.262 nan 8.370 nan 0.000 0.481 138 P HA -0.046 nan 4.420 nan 0.000 0.221 138 P C 0.748 178.037 177.300 -0.018 0.000 1.150 138 P CA 0.666 63.754 63.100 -0.020 0.000 0.800 138 P CB 0.402 32.089 31.700 -0.021 0.000 0.787 139 D N -0.149 120.243 120.400 -0.013 0.000 2.120 139 D HA -0.081 4.559 4.640 0.000 0.000 0.202 139 D C 1.805 178.099 176.300 -0.010 0.000 0.972 139 D CA 0.995 54.988 54.000 -0.012 0.000 0.837 139 D CB -0.104 40.691 40.800 -0.009 0.000 0.989 139 D HN 0.201 nan 8.370 nan 0.000 0.469 140 K N 0.647 121.042 120.400 -0.008 0.000 2.063 140 K HA -0.161 4.159 4.320 0.000 0.000 0.208 140 K C 2.215 178.810 176.600 -0.009 0.000 1.048 140 K CA 0.564 56.847 56.287 -0.006 0.000 0.928 140 K CB -0.307 32.192 32.500 -0.002 0.000 0.713 140 K HN 0.053 nan 8.250 nan 0.000 0.442 141 L N 1.520 122.736 121.223 -0.012 0.000 2.131 141 L HA -0.209 4.131 4.340 0.000 0.000 0.210 141 L C 2.395 179.254 176.870 -0.018 0.000 1.092 141 L CA 1.679 56.510 54.840 -0.015 0.000 0.759 141 L CB -0.326 41.720 42.059 -0.021 0.000 0.903 141 L HN 0.096 nan 8.230 nan 0.000 0.435 142 Q N -1.015 118.775 119.800 -0.018 0.000 2.083 142 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 142 Q C 2.104 178.094 176.000 -0.016 0.000 0.969 142 Q CA 2.346 58.138 55.803 -0.018 0.000 0.838 142 Q CB -0.501 28.227 28.738 -0.018 0.000 0.900 142 Q HN 0.503 nan 8.270 nan 0.000 0.436 143 T N -0.265 114.281 114.554 -0.013 0.000 2.684 143 T HA -0.223 4.127 4.350 0.000 0.000 0.267 143 T C 1.912 176.604 174.700 -0.013 0.000 1.036 143 T CA 1.401 63.494 62.100 -0.011 0.000 1.148 143 T CB -0.936 67.928 68.868 -0.008 0.000 0.863 143 T HN 0.576 nan 8.240 nan 0.000 0.436 144 C N 0.902 120.194 119.300 -0.013 0.000 2.413 144 C HA -0.026 4.434 4.460 0.000 0.000 0.276 144 C C 2.546 177.522 174.990 -0.023 0.000 1.248 144 C CA 0.440 59.448 59.018 -0.017 0.000 1.742 144 C CB -1.437 26.294 27.740 -0.016 0.000 2.017 144 C HN 0.590 nan 8.230 nan 0.000 0.481 145 I N 0.317 120.873 120.570 -0.024 0.000 2.617 145 I HA -0.080 4.090 4.170 0.000 0.000 0.256 145 I C 2.562 178.664 176.117 -0.026 0.000 1.167 145 I CA 1.293 62.576 61.300 -0.028 0.000 1.469 145 I CB -0.387 37.598 38.000 -0.025 0.000 1.098 145 I HN 0.476 nan 8.210 nan 0.000 0.436 146 E N -0.000 120.187 120.200 -0.021 0.000 2.107 146 E HA -0.135 4.215 4.350 0.000 0.000 0.191 146 E C 2.315 178.905 176.600 -0.018 0.000 0.982 146 E CA 0.960 57.349 56.400 -0.018 0.000 0.809 146 E CB 0.103 29.794 29.700 -0.015 0.000 0.756 146 E HN 0.247 nan 8.360 nan 0.000 0.459 147 V N 1.579 121.483 119.914 -0.017 0.000 2.358 147 V HA -0.233 3.887 4.120 0.000 0.000 0.246 147 V C 2.257 178.338 176.094 -0.021 0.000 1.047 147 V CA 1.372 63.662 62.300 -0.016 0.000 1.035 147 V CB -0.341 31.475 31.823 -0.013 0.000 0.658 147 V HN 0.273 nan 8.190 nan 0.000 0.452 148 L N 0.226 121.432 121.223 -0.027 0.000 2.141 148 L HA -0.065 4.275 4.340 0.000 0.000 0.209 148 L C 2.570 179.420 176.870 -0.034 0.000 1.094 148 L CA 1.557 56.376 54.840 -0.036 0.000 0.763 148 L CB -0.993 41.038 42.059 -0.047 0.000 0.908 148 L HN 0.474 nan 8.230 nan 0.000 0.437 149 G N -0.211 108.571 108.800 -0.030 0.000 2.408 149 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 149 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 149 G C 1.448 176.336 174.900 -0.020 0.000 1.150 149 G CA 0.709 45.793 45.100 -0.027 0.000 0.776 149 G HN 0.511 nan 8.290 nan 0.000 0.542 150 E N 0.146 120.337 120.200 -0.016 0.000 2.204 150 E HA -0.058 4.292 4.350 0.000 0.000 0.194 150 E C 2.263 178.857 176.600 -0.010 0.000 0.989 150 E CA 0.582 56.975 56.400 -0.011 0.000 0.824 150 E CB -0.219 29.476 29.700 -0.009 0.000 0.756 150 E HN 0.522 nan 8.360 nan 0.000 0.477 151 I N 0.438 121.000 120.570 -0.014 0.000 2.406 151 I HA -0.154 4.016 4.170 0.000 0.000 0.249 151 I C 2.322 178.430 176.117 -0.015 0.000 1.122 151 I CA 0.218 61.509 61.300 -0.015 0.000 1.431 151 I CB -0.064 37.923 38.000 -0.021 0.000 1.087 151 I HN 0.218 nan 8.210 nan 0.000 0.424 152 L N 0.994 122.205 121.223 -0.020 0.000 2.156 152 L HA -0.117 4.223 4.340 0.000 0.000 0.208 152 L C 2.264 179.128 176.870 -0.010 0.000 1.095 152 L CA 1.809 56.637 54.840 -0.019 0.000 0.770 152 L CB -0.673 41.369 42.059 -0.028 0.000 0.914 152 L HN 0.057 nan 8.230 nan 0.000 0.439 153 K N -0.969 119.426 120.400 -0.008 0.000 2.288 153 K HA -0.038 4.282 4.320 0.000 0.000 0.201 153 K C 1.720 178.322 176.600 0.005 0.000 1.048 153 K CA 0.924 57.210 56.287 -0.001 0.000 0.956 153 K CB -0.203 32.296 32.500 -0.002 0.000 0.746 153 K HN 0.507 nan 8.250 nan 0.000 0.461 154 G N -0.020 108.782 108.800 0.002 0.000 2.777 154 G HA2 -0.069 3.891 3.960 0.000 0.000 0.211 154 G HA3 -0.069 3.891 3.960 0.000 0.000 0.211 154 G C 1.340 176.245 174.900 0.008 0.000 1.149 154 G CA 0.072 45.176 45.100 0.006 0.000 0.785 154 G HN 0.035 nan 8.290 nan 0.000 0.536 155 K N 0.057 120.461 120.400 0.006 0.000 2.373 155 K HA 0.229 4.549 4.320 0.000 0.000 0.200 155 K C 0.029 176.638 176.600 0.014 0.000 1.054 155 K CA 0.438 56.730 56.287 0.008 0.000 1.065 155 K CB 1.062 33.563 32.500 0.002 0.000 0.886 155 K HN 0.286 nan 8.250 nan 0.000 0.546 156 T N -0.154 114.411 114.554 0.018 0.000 2.700 156 T HA 0.099 4.449 4.350 0.000 0.000 0.307 156 T C -0.826 173.898 174.700 0.039 0.000 1.580 156 T CA -0.699 61.421 62.100 0.033 0.000 0.992 156 T CB 1.561 70.453 68.868 0.039 0.000 1.577 156 T HN -0.011 nan 8.240 nan 0.000 0.496 157 D N -1.363 119.077 120.400 0.066 0.000 2.500 157 D HA 0.208 4.848 4.640 0.000 0.000 0.217 157 D C -0.029 176.356 176.300 0.142 0.000 1.159 157 D CA 0.003 54.050 54.000 0.078 0.000 0.828 157 D CB 0.279 41.122 40.800 0.071 0.000 1.039 157 D HN 0.470 nan 8.370 nan 0.000 0.512 158 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 58.107 58.100 0.011 0.000 1.940 158 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758