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 2gds_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKN HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.476 176.600 -0.206 0.000 0.988 1 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 1 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 2 H N 0.164 119.240 119.070 0.010 0.000 2.511 2 H HA 0.468 5.024 4.556 -0.000 0.000 0.346 2 H C 0.014 175.304 175.328 -0.064 0.000 1.128 2 H CA 0.390 56.440 56.048 0.003 0.000 1.342 2 H CB 1.188 30.944 29.762 -0.010 0.000 1.470 2 H HN 0.325 nan 8.280 nan 0.000 0.546 3 S N 1.715 117.458 115.700 0.072 0.000 2.536 3 S HA 0.231 4.701 4.470 -0.000 0.000 0.298 3 S C -0.824 173.754 174.600 -0.037 0.000 1.083 3 S CA -0.883 57.316 58.200 -0.002 0.000 0.995 3 S CB 1.579 64.792 63.200 0.022 0.000 1.058 3 S HN 0.450 nan 8.310 nan 0.000 0.488 4 L N 5.527 126.680 121.223 -0.117 0.000 2.456 4 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 4 L C -2.043 174.799 176.870 -0.048 0.000 1.124 4 L CA -1.173 53.541 54.840 -0.210 0.000 0.880 4 L CB -0.276 41.597 42.059 -0.310 0.000 1.192 4 L HN 0.354 nan 8.230 nan 0.000 0.463 5 P HA 0.050 nan 4.420 nan 0.000 0.269 5 P C -0.896 176.503 177.300 0.164 0.000 1.209 5 P CA -0.199 63.005 63.100 0.173 0.000 0.776 5 P CB 0.660 32.549 31.700 0.315 0.000 0.876 6 D N 1.309 121.745 120.400 0.060 0.000 2.339 6 D HA 0.145 4.785 4.640 -0.000 0.000 0.245 6 D C 0.327 176.484 176.300 -0.238 0.000 1.115 6 D CA -0.105 53.862 54.000 -0.055 0.000 0.917 6 D CB 0.877 41.618 40.800 -0.099 0.000 1.192 6 D HN 0.191 nan 8.370 nan 0.000 0.428 7 L N 3.499 124.350 121.223 -0.620 0.000 2.416 7 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 7 L C -1.264 175.188 176.870 -0.696 0.000 1.161 7 L CA -0.908 53.381 54.840 -0.919 0.000 0.845 7 L CB 0.548 41.827 42.059 -1.300 0.000 1.119 7 L HN 0.267 nan 8.230 nan 0.000 0.464 8 P HA 0.040 nan 4.420 nan 0.000 0.255 8 P C -1.366 175.739 177.300 -0.324 0.000 1.301 8 P CA 0.431 63.283 63.100 -0.415 0.000 0.817 8 P CB -0.174 31.402 31.700 -0.207 0.000 1.259 9 Y N -3.514 116.682 120.300 -0.173 0.000 2.689 9 Y HA 0.548 5.098 4.550 -0.000 0.000 0.333 9 Y C -0.767 174.994 175.900 -0.231 0.000 1.208 9 Y CA -1.863 56.147 58.100 -0.150 0.000 1.055 9 Y CB -0.061 38.345 38.460 -0.091 0.000 1.304 9 Y HN -0.338 nan 8.280 nan 0.000 0.455 10 D N 0.078 120.520 120.400 0.070 0.000 2.382 10 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 10 D C 0.376 176.718 176.300 0.070 0.000 1.120 10 D CA 0.112 54.091 54.000 -0.034 0.000 0.890 10 D CB 0.545 41.351 40.800 0.011 0.000 1.201 10 D HN 0.534 nan 8.370 nan 0.000 0.433 11 Y N 1.646 121.952 120.300 0.009 0.000 2.348 11 Y HA -0.058 4.492 4.550 -0.000 0.000 0.285 11 Y C 2.311 178.237 175.900 0.044 0.000 1.173 11 Y CA 1.587 59.693 58.100 0.010 0.000 1.263 11 Y CB -0.243 38.202 38.460 -0.024 0.000 0.974 11 Y HN 0.564 nan 8.280 nan 0.000 0.547 12 G N -2.004 106.905 108.800 0.182 0.000 3.159 12 G HA2 0.261 4.221 3.960 -0.000 0.000 0.232 12 G HA3 0.261 4.221 3.960 -0.000 0.000 0.232 12 G C 1.603 176.542 174.900 0.063 0.000 1.116 12 G CA 0.344 45.508 45.100 0.106 0.000 0.767 12 G HN 0.359 nan 8.290 nan 0.000 0.547 13 A N 0.395 123.251 122.820 0.061 0.000 2.225 13 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 13 A C 1.804 179.352 177.584 -0.059 0.000 1.164 13 A CA 0.610 52.648 52.037 0.000 0.000 0.710 13 A CB -0.196 18.812 19.000 0.013 0.000 0.780 13 A HN 0.381 nan 8.150 nan 0.000 0.473 14 L N -0.355 120.845 121.223 -0.038 0.000 2.769 14 L HA 0.163 4.503 4.340 -0.000 0.000 0.240 14 L C -0.034 176.894 176.870 0.097 0.000 1.163 14 L CA -0.396 54.446 54.840 0.004 0.000 0.962 14 L CB -0.010 42.025 42.059 -0.040 0.000 1.258 14 L HN 0.220 nan 8.230 nan 0.000 0.513 15 E N 2.448 122.665 120.200 0.028 0.000 2.383 15 E HA 0.086 4.436 4.350 -0.000 0.000 0.264 15 E C -1.606 174.868 176.600 -0.211 0.000 1.050 15 E CA -1.135 55.232 56.400 -0.055 0.000 0.896 15 E CB 0.848 30.527 29.700 -0.035 0.000 0.982 15 E HN 0.017 nan 8.360 nan 0.000 0.424 16 P HA 0.103 nan 4.420 nan 0.000 0.254 16 P C 0.334 177.482 177.300 -0.253 0.000 1.494 16 P CA 0.209 63.139 63.100 -0.283 0.000 0.961 16 P CB 0.232 31.796 31.700 -0.226 0.000 1.493 17 H N 0.532 119.671 119.070 0.115 0.000 2.372 17 H HA 0.218 4.774 4.556 0.000 0.000 0.301 17 H C 0.925 176.426 175.328 0.289 0.000 1.065 17 H CA 0.832 56.995 56.048 0.190 0.000 1.364 17 H CB 0.502 30.328 29.762 0.107 0.000 1.406 17 H HN 0.224 nan 8.280 nan 0.000 0.521 18 I N 3.166 123.912 120.570 0.294 0.000 2.560 18 I HA 0.025 4.195 4.170 -0.000 0.000 0.278 18 I C -0.521 175.700 176.117 0.173 0.000 1.089 18 I CA -0.962 60.524 61.300 0.309 0.000 1.086 18 I CB 1.305 39.525 38.000 0.366 0.000 1.202 18 I HN 0.086 nan 8.210 nan 0.000 0.471 19 N N 4.651 123.407 118.700 0.093 0.000 2.283 19 N HA -0.045 4.695 4.740 -0.000 0.000 0.236 19 N C 1.149 176.700 175.510 0.069 0.000 1.252 19 N CA 0.623 53.697 53.050 0.040 0.000 0.856 19 N CB 0.887 39.362 38.487 -0.020 0.000 1.099 19 N HN 0.644 nan 8.380 nan 0.000 0.444 20 A N 0.933 123.783 122.820 0.050 0.000 1.978 20 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 20 A C 2.117 179.704 177.584 0.006 0.000 1.170 20 A CA 1.836 53.909 52.037 0.060 0.000 0.636 20 A CB -0.948 18.084 19.000 0.054 0.000 0.810 20 A HN 0.899 nan 8.150 nan 0.000 0.448 21 Q N -0.302 119.491 119.800 -0.012 0.000 2.050 21 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 21 Q C 1.993 177.975 176.000 -0.030 0.000 0.980 21 Q CA 1.810 57.586 55.803 -0.044 0.000 0.840 21 Q CB -0.251 28.466 28.738 -0.035 0.000 0.898 21 Q HN 0.719 nan 8.270 nan 0.000 0.424 22 I N 0.341 120.929 120.570 0.031 0.000 2.127 22 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 22 I C 2.428 178.647 176.117 0.170 0.000 1.075 22 I CA 1.003 62.357 61.300 0.090 0.000 1.334 22 I CB -0.308 37.777 38.000 0.142 0.000 1.040 22 I HN 0.379 nan 8.210 nan 0.000 0.405 23 M N -0.115 119.597 119.600 0.187 0.000 2.213 23 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 23 M C 2.245 178.563 176.300 0.029 0.000 1.062 23 M CA 1.694 57.134 55.300 0.234 0.000 1.105 23 M CB -1.013 31.757 32.600 0.284 0.000 1.385 23 M HN 0.370 nan 8.290 nan 0.000 0.417 24 Q N 0.034 119.645 119.800 -0.314 0.000 2.016 24 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 24 Q C 2.240 178.020 176.000 -0.367 0.000 0.978 24 Q CA 1.205 56.471 55.803 -0.896 0.000 0.833 24 Q CB -0.166 28.124 28.738 -0.747 0.000 0.895 24 Q HN 0.480 nan 8.270 nan 0.000 0.427 25 L N -0.632 120.493 121.223 -0.164 0.000 2.027 25 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 25 L C 2.456 179.337 176.870 0.018 0.000 1.074 25 L CA 1.347 56.139 54.840 -0.081 0.000 0.745 25 L CB -0.690 41.326 42.059 -0.072 0.000 0.898 25 L HN 0.358 nan 8.230 nan 0.000 0.433 26 H N -1.413 117.657 119.070 0.001 0.000 2.353 26 H HA -0.272 4.284 4.556 -0.000 0.000 0.298 26 H C 2.387 177.849 175.328 0.224 0.000 1.103 26 H CA 1.880 57.992 56.048 0.107 0.000 1.293 26 H CB 0.283 30.273 29.762 0.378 0.000 1.372 26 H HN 0.375 nan 8.280 nan 0.000 0.501 27 H N -0.448 118.713 119.070 0.152 0.000 2.306 27 H HA -0.044 4.512 4.556 -0.000 0.000 0.307 27 H C 2.556 177.912 175.328 0.048 0.000 1.061 27 H CA 1.868 57.951 56.048 0.057 0.000 1.359 27 H CB -0.270 29.372 29.762 -0.200 0.000 1.407 27 H HN 0.262 nan 8.280 nan 0.000 0.517 28 S N -1.040 114.654 115.700 -0.011 0.000 2.447 28 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 28 S C 1.747 176.272 174.600 -0.125 0.000 1.006 28 S CA 1.064 59.205 58.200 -0.098 0.000 0.957 28 S CB 0.114 63.305 63.200 -0.015 0.000 0.773 28 S HN 0.238 nan 8.310 nan 0.000 0.507 29 K N 1.140 121.473 120.400 -0.111 0.000 2.313 29 K HA 0.385 4.705 4.320 -0.000 0.000 0.215 29 K C 2.073 178.552 176.600 -0.202 0.000 1.109 29 K CA 0.626 56.831 56.287 -0.137 0.000 0.895 29 K CB -0.489 31.937 32.500 -0.123 0.000 1.234 29 K HN 0.168 nan 8.250 nan 0.000 0.463 30 N N 0.772 119.330 118.700 -0.237 0.000 2.025 30 N HA -0.210 4.530 4.740 -0.000 0.000 0.194 30 N C 1.763 176.974 175.510 -0.498 0.000 1.044 30 N CA 1.476 54.260 53.050 -0.443 0.000 0.851 30 N CB -0.657 37.541 38.487 -0.481 0.000 1.036 30 N HN 0.239 nan 8.380 nan 0.000 0.422 31 H N 1.150 120.016 119.070 -0.341 0.000 2.387 31 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 31 H C 1.781 177.029 175.328 -0.134 0.000 1.090 31 H CA 1.502 57.459 56.048 -0.152 0.000 1.332 31 H CB -0.339 29.481 29.762 0.097 0.000 1.386 31 H HN 0.240 nan 8.280 nan 0.000 0.516 32 A N 0.637 123.391 122.820 -0.110 0.000 1.930 32 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 32 A C 2.733 180.246 177.584 -0.118 0.000 1.175 32 A CA 1.702 53.641 52.037 -0.163 0.000 0.627 32 A CB -1.071 17.820 19.000 -0.181 0.000 0.815 32 A HN 0.528 nan 8.150 nan 0.000 0.443 33 A N -1.024 121.687 122.820 -0.182 0.000 1.902 33 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 33 A C 2.079 179.628 177.584 -0.058 0.000 1.181 33 A CA 1.652 53.593 52.037 -0.162 0.000 0.623 33 A CB -0.812 18.031 19.000 -0.261 0.000 0.818 33 A HN 0.543 nan 8.150 nan 0.000 0.443 34 Y N 0.033 120.322 120.300 -0.017 0.000 2.114 34 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 34 Y C 2.705 178.593 175.900 -0.021 0.000 1.143 34 Y CA 0.868 58.956 58.100 -0.020 0.000 1.135 34 Y CB -1.274 37.173 38.460 -0.021 0.000 0.980 34 Y HN 0.070 nan 8.280 nan 0.000 0.499 35 V N 0.756 120.741 119.914 0.119 0.000 2.278 35 V HA -0.381 3.739 4.120 -0.000 0.000 0.251 35 V C 1.845 177.928 176.094 -0.018 0.000 1.062 35 V CA 2.397 64.643 62.300 -0.089 0.000 1.038 35 V CB -0.886 30.800 31.823 -0.228 0.000 0.646 35 V HN 0.519 nan 8.190 nan 0.000 0.447 36 N N 0.133 118.834 118.700 0.000 0.000 2.188 36 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 36 N C 1.636 177.178 175.510 0.053 0.000 1.018 36 N CA 1.195 54.255 53.050 0.016 0.000 0.858 36 N CB -0.184 38.301 38.487 -0.004 0.000 0.989 36 N HN 0.497 nan 8.380 nan 0.000 0.426 37 N N 1.107 119.858 118.700 0.084 0.000 2.270 37 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 37 N C 1.755 177.337 175.510 0.120 0.000 1.016 37 N CA 0.422 53.542 53.050 0.117 0.000 0.870 37 N CB -0.231 38.360 38.487 0.173 0.000 0.979 37 N HN 0.205 nan 8.380 nan 0.000 0.431 38 L N 1.702 122.989 121.223 0.108 0.000 2.056 38 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 38 L C 1.505 178.449 176.870 0.123 0.000 1.078 38 L CA 1.681 56.578 54.840 0.094 0.000 0.749 38 L CB -0.804 41.275 42.059 0.033 0.000 0.901 38 L HN 0.013 nan 8.230 nan 0.000 0.433 39 N N -0.494 118.278 118.700 0.120 0.000 2.244 39 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 39 N C 1.835 177.403 175.510 0.097 0.000 1.016 39 N CA 1.635 54.758 53.050 0.121 0.000 0.866 39 N CB -0.283 38.255 38.487 0.085 0.000 0.980 39 N HN 0.323 nan 8.380 nan 0.000 0.430 40 V N 0.636 120.603 119.914 0.088 0.000 2.453 40 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 40 V C 2.145 178.299 176.094 0.100 0.000 1.048 40 V CA 1.526 63.875 62.300 0.081 0.000 1.049 40 V CB -0.777 31.089 31.823 0.073 0.000 0.672 40 V HN 0.295 nan 8.190 nan 0.000 0.457 41 T N -0.303 114.323 114.554 0.120 0.000 2.777 41 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 41 T C 1.825 176.637 174.700 0.187 0.000 1.040 41 T CA 1.497 63.687 62.100 0.150 0.000 1.141 41 T CB -0.174 68.789 68.868 0.158 0.000 0.868 41 T HN 0.565 nan 8.240 nan 0.000 0.444 42 E N 0.757 121.055 120.200 0.163 0.000 2.077 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 42 E C 2.271 178.971 176.600 0.166 0.000 0.989 42 E CA 1.034 57.533 56.400 0.164 0.000 0.800 42 E CB -0.090 29.692 29.700 0.137 0.000 0.746 42 E HN 0.536 nan 8.360 nan 0.000 0.452 43 E N 1.356 121.631 120.200 0.125 0.000 2.058 43 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 43 E C 1.743 178.402 176.600 0.099 0.000 0.997 43 E CA 1.372 57.829 56.400 0.095 0.000 0.801 43 E CB 0.154 29.897 29.700 0.071 0.000 0.746 43 E HN 0.056 nan 8.360 nan 0.000 0.450 44 K N -0.916 119.546 120.400 0.104 0.000 2.211 44 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 44 K C 1.905 178.545 176.600 0.067 0.000 1.050 44 K CA 0.961 57.291 56.287 0.072 0.000 0.945 44 K CB -0.133 32.404 32.500 0.062 0.000 0.732 44 K HN 0.230 nan 8.250 nan 0.000 0.451 45 Y N 1.623 121.945 120.300 0.038 0.000 2.243 45 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 45 Y C 2.585 178.503 175.900 0.030 0.000 1.124 45 Y CA 1.373 59.494 58.100 0.035 0.000 1.159 45 Y CB -0.041 38.444 38.460 0.042 0.000 1.008 45 Y HN -0.007 nan 8.280 nan 0.000 0.527 46 Q N 0.966 120.911 119.800 0.241 0.000 2.234 46 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 46 Q C 1.634 177.687 176.000 0.088 0.000 0.980 46 Q CA 2.095 57.990 55.803 0.154 0.000 0.869 46 Q CB -0.213 28.587 28.738 0.104 0.000 0.912 46 Q HN 0.603 nan 8.270 nan 0.000 0.436 47 E N -0.820 119.415 120.200 0.059 0.000 2.072 47 E HA -0.067 4.282 4.350 -0.000 0.000 0.190 47 E C 1.824 178.418 176.600 -0.009 0.000 0.982 47 E CA 0.895 57.308 56.400 0.021 0.000 0.803 47 E CB -0.172 29.537 29.700 0.014 0.000 0.755 47 E HN 0.471 nan 8.360 nan 0.000 0.453 48 A N 1.026 123.812 122.820 -0.056 0.000 1.970 48 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 48 A C 2.090 179.631 177.584 -0.071 0.000 1.170 48 A CA 0.579 52.551 52.037 -0.108 0.000 0.645 48 A CB -0.307 18.547 19.000 -0.244 0.000 0.816 48 A HN 0.162 nan 8.150 nan 0.000 0.447 49 L N -0.046 121.168 121.223 -0.015 0.000 2.046 49 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 49 L C 2.695 179.591 176.870 0.043 0.000 1.077 49 L CA 2.065 56.944 54.840 0.066 0.000 0.747 49 L CB -0.952 41.218 42.059 0.186 0.000 0.896 49 L HN 0.354 nan 8.230 nan 0.000 0.432 50 A N -0.761 122.081 122.820 0.037 0.000 1.902 50 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 50 A C 2.204 179.796 177.584 0.013 0.000 1.181 50 A CA 1.832 53.885 52.037 0.027 0.000 0.623 50 A CB -0.458 18.558 19.000 0.026 0.000 0.818 50 A HN 0.510 nan 8.150 nan 0.000 0.443 51 K N -1.252 119.150 120.400 0.002 0.000 2.487 51 K HA 0.213 4.532 4.320 -0.000 0.000 0.192 51 K C 0.971 177.568 176.600 -0.005 0.000 1.027 51 K CA 0.428 56.713 56.287 -0.004 0.000 1.054 51 K CB -0.103 32.390 32.500 -0.012 0.000 0.824 51 K HN 0.648 nan 8.250 nan 0.000 0.510 52 G N 2.890 111.689 108.800 -0.002 0.000 2.198 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 52 G C -0.493 174.399 174.900 -0.014 0.000 1.025 52 G CA 0.345 45.444 45.100 -0.001 0.000 0.769 52 G HN 0.378 nan 8.290 nan 0.000 0.507 53 D N 0.333 120.714 120.400 -0.032 0.000 2.483 53 D HA 0.419 5.059 4.640 -0.000 0.000 0.220 53 D C 1.713 177.974 176.300 -0.063 0.000 1.173 53 D CA -0.009 53.964 54.000 -0.046 0.000 0.964 53 D CB 0.582 41.347 40.800 -0.058 0.000 1.046 53 D HN 0.082 nan 8.370 nan 0.000 0.517 54 V N 2.750 122.642 119.914 -0.037 0.000 2.515 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 54 V C 2.380 178.449 176.094 -0.041 0.000 1.058 54 V CA 1.589 63.870 62.300 -0.030 0.000 1.064 54 V CB -0.748 31.072 31.823 -0.006 0.000 0.675 54 V HN 0.483 nan 8.190 nan 0.000 0.461 55 T N 0.776 115.305 114.554 -0.040 0.000 2.701 55 T HA -0.106 4.243 4.350 -0.000 0.000 0.263 55 T C 2.142 176.807 174.700 -0.059 0.000 1.040 55 T CA 1.748 63.826 62.100 -0.036 0.000 1.147 55 T CB -0.410 68.443 68.868 -0.026 0.000 0.865 55 T HN 0.578 nan 8.240 nan 0.000 0.426 56 A N 1.263 124.032 122.820 -0.086 0.000 1.933 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 56 A C 2.260 179.721 177.584 -0.205 0.000 1.175 56 A CA 1.506 53.473 52.037 -0.117 0.000 0.628 56 A CB -0.624 18.304 19.000 -0.119 0.000 0.814 56 A HN 0.565 nan 8.150 nan 0.000 0.444 57 Q N -0.557 119.067 119.800 -0.293 0.000 2.050 57 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 57 Q C 2.019 177.937 176.000 -0.137 0.000 0.980 57 Q CA 1.620 57.114 55.803 -0.515 0.000 0.840 57 Q CB -0.308 28.219 28.738 -0.351 0.000 0.898 57 Q HN 0.736 nan 8.270 nan 0.000 0.424 58 I N 0.443 120.990 120.570 -0.039 0.000 2.315 58 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 58 I C 2.325 178.460 176.117 0.030 0.000 1.117 58 I CA 0.753 62.072 61.300 0.030 0.000 1.404 58 I CB -0.296 37.716 38.000 0.021 0.000 1.071 58 I HN 0.154 nan 8.210 nan 0.000 0.419 59 A N 0.600 123.418 122.820 -0.005 0.000 1.969 59 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 59 A C 2.158 179.760 177.584 0.030 0.000 1.169 59 A CA 1.214 53.254 52.037 0.006 0.000 0.635 59 A CB -0.607 18.386 19.000 -0.012 0.000 0.810 59 A HN 0.422 nan 8.150 nan 0.000 0.445 60 L N -0.674 120.568 121.223 0.032 0.000 2.558 60 L HA -0.062 4.278 4.340 -0.000 0.000 0.225 60 L C 2.460 179.439 176.870 0.182 0.000 1.128 60 L CA 0.169 55.069 54.840 0.099 0.000 0.868 60 L CB -0.302 41.808 42.059 0.085 0.000 1.006 60 L HN 0.470 nan 8.230 nan 0.000 0.454 61 Q N 0.436 120.337 119.800 0.169 0.000 2.061 61 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 61 Q C -0.359 175.719 176.000 0.129 0.000 0.984 61 Q CA 1.664 57.566 55.803 0.166 0.000 0.846 61 Q CB -1.020 27.796 28.738 0.129 0.000 0.902 61 Q HN 0.443 nan 8.270 nan 0.000 0.421 62 P HA -0.133 nan 4.420 nan 0.000 0.216 62 P C 0.923 178.318 177.300 0.157 0.000 1.153 62 P CA 1.797 64.957 63.100 0.100 0.000 0.848 62 P CB -0.116 31.615 31.700 0.051 0.000 0.787 63 A N -0.665 122.249 122.820 0.157 0.000 1.902 63 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 63 A C 2.221 179.934 177.584 0.215 0.000 1.181 63 A CA 1.503 53.665 52.037 0.208 0.000 0.623 63 A CB -1.669 17.431 19.000 0.168 0.000 0.818 63 A HN 0.188 nan 8.150 nan 0.000 0.443 64 L N -0.940 120.386 121.223 0.171 0.000 2.109 64 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 64 L C 2.422 179.340 176.870 0.080 0.000 1.086 64 L CA 1.937 56.848 54.840 0.118 0.000 0.760 64 L CB -0.203 41.914 42.059 0.096 0.000 0.910 64 L HN 0.415 nan 8.230 nan 0.000 0.437 65 K N -0.944 119.520 120.400 0.107 0.000 2.103 65 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 65 K C 2.081 178.749 176.600 0.114 0.000 1.052 65 K CA 1.439 57.775 56.287 0.081 0.000 0.945 65 K CB -0.190 32.365 32.500 0.093 0.000 0.722 65 K HN 0.319 nan 8.250 nan 0.000 0.443 66 F N 1.470 121.429 119.950 0.014 0.000 2.084 66 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 66 F C 1.575 177.301 175.800 -0.123 0.000 1.111 66 F CA 1.871 59.876 58.000 0.008 0.000 1.224 66 F CB -0.017 39.044 39.000 0.102 0.000 0.991 66 F HN 0.129 nan 8.300 nan 0.000 0.471 67 N N -0.270 118.403 118.700 -0.044 0.000 2.173 67 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 67 N C 2.012 177.430 175.510 -0.152 0.000 1.025 67 N CA 1.024 53.999 53.050 -0.124 0.000 0.852 67 N CB -0.740 37.826 38.487 0.132 0.000 0.998 67 N HN 0.346 nan 8.380 nan 0.000 0.427 68 G N 0.140 108.894 108.800 -0.077 0.000 2.442 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 68 G C 1.510 176.314 174.900 -0.160 0.000 1.141 68 G CA 1.057 46.097 45.100 -0.099 0.000 0.763 68 G HN 0.405 nan 8.290 nan 0.000 0.554 69 G N 0.661 109.336 108.800 -0.208 0.000 2.394 69 G HA2 0.113 4.073 3.960 -0.000 0.000 0.215 69 G HA3 0.113 4.073 3.960 -0.000 0.000 0.215 69 G C 1.773 176.433 174.900 -0.401 0.000 1.165 69 G CA 1.254 46.195 45.100 -0.266 0.000 0.784 69 G HN 0.558 nan 8.290 nan 0.000 0.535 70 G N -0.407 107.991 108.800 -0.670 0.000 2.440 70 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 70 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 70 G C 1.545 176.328 174.900 -0.195 0.000 1.154 70 G CA 1.244 45.817 45.100 -0.879 0.000 0.767 70 G HN 0.591 nan 8.290 nan 0.000 0.552 71 H N 0.193 119.147 119.070 -0.194 0.000 2.326 71 H HA 0.027 4.583 4.556 0.000 0.000 0.301 71 H C 2.673 177.958 175.328 -0.071 0.000 1.081 71 H CA 1.055 57.112 56.048 0.015 0.000 1.334 71 H CB 0.008 29.795 29.762 0.042 0.000 1.385 71 H HN 0.324 nan 8.280 nan 0.000 0.504 72 I N 1.097 121.509 120.570 -0.262 0.000 2.163 72 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 72 I C 2.199 178.131 176.117 -0.308 0.000 1.085 72 I CA 1.179 62.286 61.300 -0.321 0.000 1.347 72 I CB -0.355 37.474 38.000 -0.286 0.000 1.044 72 I HN 0.377 nan 8.210 nan 0.000 0.408 73 N N 0.354 118.808 118.700 -0.411 0.000 2.058 73 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 73 N C 1.849 176.997 175.510 -0.604 0.000 1.037 73 N CA 1.717 54.379 53.050 -0.648 0.000 0.848 73 N CB -0.726 37.047 38.487 -1.189 0.000 1.021 73 N HN 0.494 nan 8.380 nan 0.000 0.422 74 H N -0.079 118.734 119.070 -0.428 0.000 2.428 74 H HA 0.167 4.723 4.556 0.000 0.000 0.296 74 H C 2.147 177.100 175.328 -0.626 0.000 1.062 74 H CA 1.170 56.849 56.048 -0.615 0.000 1.350 74 H CB 0.087 29.298 29.762 -0.919 0.000 1.403 74 H HN 0.102 nan 8.280 nan 0.000 0.533 75 S N 0.155 115.787 115.700 -0.114 0.000 2.370 75 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 75 S C 2.099 176.730 174.600 0.052 0.000 1.033 75 S CA 1.254 59.532 58.200 0.129 0.000 1.011 75 S CB -0.152 63.064 63.200 0.027 0.000 0.852 75 S HN 0.324 nan 8.310 nan 0.000 0.457 76 I N 0.059 120.621 120.570 -0.013 0.000 2.439 76 I HA -0.108 4.061 4.170 -0.000 0.000 0.251 76 I C 2.077 178.262 176.117 0.113 0.000 1.139 76 I CA 0.805 62.147 61.300 0.071 0.000 1.438 76 I CB -0.311 37.762 38.000 0.121 0.000 1.085 76 I HN 0.194 nan 8.210 nan 0.000 0.427 77 F N 1.338 121.183 119.950 -0.175 0.000 2.102 77 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 77 F C 2.096 177.904 175.800 0.014 0.000 1.105 77 F CA 1.364 59.269 58.000 -0.159 0.000 1.239 77 F CB -0.758 38.069 39.000 -0.288 0.000 0.991 77 F HN 0.041 nan 8.300 nan 0.000 0.474 78 W N 0.153 121.534 121.300 0.134 0.000 2.342 78 W HA -0.226 4.434 4.660 0.000 0.000 0.297 78 W C 2.597 179.152 176.519 0.059 0.000 1.213 78 W CA 1.199 58.572 57.345 0.047 0.000 1.251 78 W CB -1.231 28.264 29.460 0.059 0.000 1.136 78 W HN 0.106 nan 8.180 nan 0.000 0.526 79 T N -2.745 111.959 114.554 0.250 0.000 3.072 79 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 79 T C 1.100 175.865 174.700 0.108 0.000 1.127 79 T CA 1.264 63.467 62.100 0.172 0.000 1.107 79 T CB -0.648 68.302 68.868 0.137 0.000 0.910 79 T HN 0.274 nan 8.240 nan 0.000 0.513 80 N N 0.075 118.802 118.700 0.046 0.000 2.416 80 N HA 0.133 4.873 4.740 -0.000 0.000 0.177 80 N C -0.434 174.996 175.510 -0.134 0.000 1.036 80 N CA -0.029 52.993 53.050 -0.047 0.000 0.901 80 N CB 0.068 38.526 38.487 -0.049 0.000 0.976 80 N HN 0.228 nan 8.380 nan 0.000 0.444 81 L N -0.212 120.953 121.223 -0.096 0.000 2.358 81 L HA 0.531 4.871 4.340 -0.000 0.000 0.268 81 L C 0.249 177.064 176.870 -0.092 0.000 1.032 81 L CA -0.328 54.416 54.840 -0.160 0.000 0.805 81 L CB 1.368 43.289 42.059 -0.230 0.000 1.253 81 L HN -0.237 nan 8.230 nan 0.000 0.452 82 S N 0.120 115.676 115.700 -0.240 0.000 2.558 82 S HA 0.486 4.956 4.470 -0.000 0.000 0.277 82 S C -2.363 172.103 174.600 -0.223 0.000 1.143 82 S CA -0.565 57.514 58.200 -0.201 0.000 0.865 82 S CB 1.856 65.039 63.200 -0.028 0.000 1.102 82 S HN 0.412 nan 8.310 nan 0.000 0.454 83 P HA 0.013 nan 4.420 nan 0.000 0.223 83 P C 0.087 177.368 177.300 -0.032 0.000 1.151 83 P CA 0.916 63.952 63.100 -0.106 0.000 0.787 83 P CB -0.379 31.283 31.700 -0.063 0.000 0.788 84 N N -0.128 118.562 118.700 -0.017 0.000 2.376 84 N HA 0.215 4.955 4.740 -0.000 0.000 0.249 84 N C 1.001 176.521 175.510 0.017 0.000 1.140 84 N CA -0.455 52.603 53.050 0.013 0.000 0.870 84 N CB 0.429 38.933 38.487 0.028 0.000 1.124 84 N HN 0.104 nan 8.380 nan 0.000 0.505 85 G N -0.293 108.500 108.800 -0.012 0.000 2.641 85 G HA2 0.689 4.649 3.960 -0.000 0.000 0.239 85 G HA3 0.689 4.649 3.960 -0.000 0.000 0.239 85 G C 0.342 175.263 174.900 0.034 0.000 1.402 85 G CA -0.035 45.062 45.100 -0.005 0.000 1.046 85 G HN 0.301 nan 8.290 nan 0.000 0.565 86 G N -2.726 106.111 108.800 0.061 0.000 2.796 86 G HA2 0.497 4.457 3.960 -0.000 0.000 0.571 86 G HA3 0.497 4.457 3.960 -0.000 0.000 0.571 86 G C 0.831 175.903 174.900 0.288 0.000 1.370 86 G CA 0.469 45.663 45.100 0.156 0.000 0.856 86 G HN 2.788 nan 8.290 nan 0.000 0.538 87 G N -0.845 108.110 108.800 0.258 0.000 2.488 87 G HA2 0.266 4.226 3.960 -0.000 0.000 0.237 87 G HA3 0.266 4.226 3.960 -0.000 0.000 0.237 87 G C -0.258 174.666 174.900 0.040 0.000 1.209 87 G CA 0.955 46.134 45.100 0.132 0.000 0.929 87 G HN 1.692 nan 8.290 nan 0.000 0.578 88 E N 1.043 121.057 120.200 -0.310 0.000 2.340 88 E HA 0.524 4.873 4.350 -0.000 0.000 0.273 88 E C -2.383 173.715 176.600 -0.836 0.000 0.891 88 E CA -1.583 54.236 56.400 -0.969 0.000 0.757 88 E CB 3.016 32.014 29.700 -1.169 0.000 1.231 88 E HN 0.495 nan 8.360 nan 0.000 0.439 89 P HA 0.119 nan 4.420 nan 0.000 0.277 89 P C -1.117 175.932 177.300 -0.418 0.000 1.276 89 P CA -0.262 62.452 63.100 -0.644 0.000 0.788 89 P CB 0.774 32.039 31.700 -0.726 0.000 1.114 90 K N -2.274 117.978 120.400 -0.247 0.000 2.536 90 K HA 0.586 4.905 4.320 -0.000 0.000 0.269 90 K C 0.263 176.784 176.600 -0.132 0.000 0.965 90 K CA -0.506 55.670 56.287 -0.185 0.000 0.860 90 K CB 1.117 33.534 32.500 -0.137 0.000 1.423 90 K HN 0.689 nan 8.250 nan 0.000 0.438 91 G N 1.918 110.652 108.800 -0.109 0.000 2.556 91 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.283 91 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.283 91 G C 0.875 175.723 174.900 -0.086 0.000 1.177 91 G CA 0.918 45.974 45.100 -0.074 0.000 0.978 91 G HN 0.859 nan 8.290 nan 0.000 0.554 92 E N -0.206 119.962 120.200 -0.053 0.000 2.114 92 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 92 E C 2.540 178.998 176.600 -0.236 0.000 1.008 92 E CA 2.506 58.883 56.400 -0.040 0.000 0.810 92 E CB -0.288 29.467 29.700 0.091 0.000 0.739 92 E HN 0.748 nan 8.360 nan 0.000 0.456 93 L N -0.430 120.581 121.223 -0.353 0.000 2.068 93 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 93 L C 2.207 178.853 176.870 -0.374 0.000 1.076 93 L CA 1.451 55.946 54.840 -0.575 0.000 0.753 93 L CB -0.834 40.964 42.059 -0.436 0.000 0.910 93 L HN 0.346 nan 8.230 nan 0.000 0.439 94 L N -0.110 120.943 121.223 -0.283 0.000 2.083 94 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 94 L C 2.485 179.266 176.870 -0.149 0.000 1.083 94 L CA 1.915 56.615 54.840 -0.233 0.000 0.752 94 L CB -0.824 41.093 42.059 -0.237 0.000 0.899 94 L HN 0.545 nan 8.230 nan 0.000 0.433 95 E N -0.091 120.030 120.200 -0.132 0.000 2.017 95 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 95 E C 2.048 178.611 176.600 -0.063 0.000 0.997 95 E CA 1.443 57.797 56.400 -0.075 0.000 0.804 95 E CB -0.239 29.431 29.700 -0.050 0.000 0.757 95 E HN 0.566 nan 8.360 nan 0.000 0.448 96 A N 1.234 124.001 122.820 -0.090 0.000 1.986 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 96 A C 2.249 179.804 177.584 -0.048 0.000 1.171 96 A CA 1.421 53.437 52.037 -0.035 0.000 0.640 96 A CB -0.636 18.349 19.000 -0.025 0.000 0.811 96 A HN 0.382 nan 8.150 nan 0.000 0.451 97 I N -0.838 119.688 120.570 -0.073 0.000 2.252 97 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 97 I C 2.409 178.580 176.117 0.089 0.000 1.102 97 I CA 1.513 62.834 61.300 0.033 0.000 1.385 97 I CB -0.302 37.634 38.000 -0.108 0.000 1.064 97 I HN 0.299 nan 8.210 nan 0.000 0.414 98 K N 0.672 121.088 120.400 0.026 0.000 2.097 98 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 98 K C 2.216 178.814 176.600 -0.002 0.000 1.049 98 K CA 1.241 57.548 56.287 0.033 0.000 0.933 98 K CB -0.139 32.366 32.500 0.008 0.000 0.717 98 K HN 0.316 nan 8.250 nan 0.000 0.442 99 R N 0.596 121.074 120.500 -0.036 0.000 2.115 99 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 99 R C 1.309 177.531 176.300 -0.130 0.000 1.100 99 R CA 1.206 57.274 56.100 -0.053 0.000 0.980 99 R CB -0.035 30.248 30.300 -0.029 0.000 0.875 99 R HN 0.205 nan 8.270 nan 0.000 0.445 100 D N -0.827 119.411 120.400 -0.270 0.000 2.327 100 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 100 D C 0.943 176.752 176.300 -0.818 0.000 0.989 100 D CA 0.942 54.573 54.000 -0.614 0.000 0.873 100 D CB 0.300 40.548 40.800 -0.919 0.000 0.955 100 D HN 0.206 nan 8.370 nan 0.000 0.515 101 F N -1.115 118.841 119.950 0.010 0.000 2.831 101 F HA 0.343 4.870 4.527 0.001 0.000 0.334 101 F C 1.835 177.649 175.800 0.023 0.000 1.071 101 F CA 0.103 58.123 58.000 0.033 0.000 1.172 101 F CB 1.338 40.398 39.000 0.100 0.000 1.054 101 F HN 0.045 nan 8.300 nan 0.000 0.572 102 G N 0.759 109.637 108.800 0.130 0.000 3.642 102 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.205 102 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.205 102 G C 0.228 175.182 174.900 0.091 0.000 1.526 102 G CA 0.022 45.172 45.100 0.085 0.000 1.097 102 G HN 0.635 nan 8.290 nan 0.000 0.596 103 S N -0.687 115.085 115.700 0.121 0.000 2.697 103 S HA 0.723 5.193 4.470 -0.000 0.000 0.289 103 S C 0.481 175.180 174.600 0.165 0.000 1.149 103 S CA 0.351 58.620 58.200 0.115 0.000 0.850 103 S CB 1.858 65.103 63.200 0.075 0.000 1.151 103 S HN 1.167 nan 8.310 nan 0.000 0.491 104 F N 1.238 121.194 119.950 0.009 0.000 2.186 104 F HA 0.010 4.537 4.527 -0.001 0.000 0.299 104 F C 1.839 177.632 175.800 -0.011 0.000 1.090 104 F CA 1.786 59.798 58.000 0.019 0.000 1.307 104 F CB -0.297 38.654 39.000 -0.082 0.000 1.019 104 F HN 0.674 nan 8.300 nan 0.000 0.489 105 D N 0.223 120.634 120.400 0.019 0.000 2.178 105 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 105 D C 2.081 178.259 176.300 -0.204 0.000 0.980 105 D CA 1.123 55.046 54.000 -0.128 0.000 0.842 105 D CB -0.084 40.693 40.800 -0.039 0.000 0.948 105 D HN 0.377 nan 8.370 nan 0.000 0.472 106 K N -0.136 120.203 120.400 -0.103 0.000 2.076 106 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 106 K C 2.042 178.537 176.600 -0.176 0.000 1.051 106 K CA 0.273 56.509 56.287 -0.085 0.000 0.949 106 K CB -0.197 32.322 32.500 0.031 0.000 0.726 106 K HN 0.087 nan 8.250 nan 0.000 0.443 107 F N 2.308 122.067 119.950 -0.318 0.000 2.126 107 F HA -0.247 4.279 4.527 -0.001 0.000 0.299 107 F C 1.835 177.289 175.800 -0.576 0.000 1.096 107 F CA 1.518 59.174 58.000 -0.574 0.000 1.255 107 F CB 0.089 38.770 39.000 -0.532 0.000 0.997 107 F HN -0.148 nan 8.300 nan 0.000 0.479 108 K N 0.311 120.030 120.400 -1.135 0.000 2.002 108 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 108 K C 2.182 178.371 176.600 -0.685 0.000 1.048 108 K CA 1.886 57.396 56.287 -1.295 0.000 0.930 108 K CB -0.441 31.268 32.500 -1.319 0.000 0.714 108 K HN 0.412 nan 8.250 nan 0.000 0.438 109 E N 1.054 120.970 120.200 -0.474 0.000 2.118 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 109 E C 1.622 178.092 176.600 -0.218 0.000 0.992 109 E CA 1.405 57.644 56.400 -0.268 0.000 0.804 109 E CB 0.215 29.800 29.700 -0.192 0.000 0.741 109 E HN 0.203 nan 8.360 nan 0.000 0.458 110 K N -0.059 120.173 120.400 -0.280 0.000 2.062 110 K HA -0.113 4.206 4.320 -0.000 0.000 0.205 110 K C 2.126 178.599 176.600 -0.211 0.000 1.051 110 K CA 0.701 56.861 56.287 -0.211 0.000 0.941 110 K CB -0.101 32.275 32.500 -0.208 0.000 0.719 110 K HN 0.110 nan 8.250 nan 0.000 0.440 111 L N 1.290 122.308 121.223 -0.341 0.000 2.217 111 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 111 L C 1.847 178.667 176.870 -0.083 0.000 1.107 111 L CA 1.802 56.520 54.840 -0.204 0.000 0.783 111 L CB -0.470 41.421 42.059 -0.279 0.000 0.919 111 L HN 0.059 nan 8.230 nan 0.000 0.442 112 T N -0.499 114.026 114.554 -0.048 0.000 2.857 112 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 112 T C 1.865 176.534 174.700 -0.052 0.000 1.048 112 T CA 1.117 63.216 62.100 -0.001 0.000 1.139 112 T CB -0.195 68.700 68.868 0.046 0.000 0.874 112 T HN 0.483 nan 8.240 nan 0.000 0.455 113 A N 1.337 124.120 122.820 -0.062 0.000 1.897 113 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 113 A C 2.614 180.178 177.584 -0.033 0.000 1.181 113 A CA 1.535 53.544 52.037 -0.047 0.000 0.620 113 A CB -1.013 17.960 19.000 -0.045 0.000 0.821 113 A HN 0.468 nan 8.150 nan 0.000 0.443 114 A N -0.379 122.424 122.820 -0.027 0.000 1.940 114 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 114 A C 2.404 179.987 177.584 -0.002 0.000 1.176 114 A CA 2.152 54.191 52.037 0.002 0.000 0.631 114 A CB -0.718 18.297 19.000 0.025 0.000 0.814 114 A HN 0.450 nan 8.150 nan 0.000 0.446 115 S N -0.810 114.869 115.700 -0.035 0.000 2.395 115 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 115 S C 1.761 176.323 174.600 -0.063 0.000 1.027 115 S CA 1.168 59.331 58.200 -0.061 0.000 0.965 115 S CB -0.182 62.945 63.200 -0.122 0.000 0.812 115 S HN 0.313 nan 8.310 nan 0.000 0.482 116 V N 1.664 121.540 119.914 -0.063 0.000 2.719 116 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 116 V C 2.450 178.522 176.094 -0.036 0.000 1.065 116 V CA 1.581 63.844 62.300 -0.061 0.000 1.086 116 V CB -1.070 30.715 31.823 -0.064 0.000 0.700 116 V HN 0.577 nan 8.190 nan 0.000 0.467 117 G N -0.136 108.650 108.800 -0.024 0.000 2.471 117 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 117 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 117 G C 0.785 175.680 174.900 -0.008 0.000 1.125 117 G CA 0.204 45.297 45.100 -0.011 0.000 0.775 117 G HN 0.378 nan 8.290 nan 0.000 0.548 118 V N 1.770 121.678 119.914 -0.009 0.000 2.506 118 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 118 V C 0.173 176.250 176.094 -0.028 0.000 1.004 118 V CA 0.572 62.866 62.300 -0.011 0.000 1.150 118 V CB 0.228 32.043 31.823 -0.014 0.000 0.911 118 V HN 0.437 nan 8.190 nan 0.000 0.476 119 Q N 4.401 124.184 119.800 -0.030 0.000 2.322 119 Q HA 0.569 4.909 4.340 -0.000 0.000 0.256 119 Q C 0.850 176.805 176.000 -0.074 0.000 0.960 119 Q CA 0.397 56.176 55.803 -0.040 0.000 0.934 119 Q CB 1.561 30.283 28.738 -0.027 0.000 1.200 119 Q HN 1.062 nan 8.270 nan 0.000 0.435 120 G N 2.212 110.951 108.800 -0.100 0.000 2.527 120 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 120 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 120 G C -0.552 174.181 174.900 -0.278 0.000 1.291 120 G CA -0.597 44.400 45.100 -0.172 0.000 0.904 120 G HN 0.538 nan 8.290 nan 0.000 0.577 121 S N 0.486 115.909 115.700 -0.463 0.000 2.586 121 S HA 0.792 5.262 4.470 -0.000 0.000 0.274 121 S C 0.749 175.049 174.600 -0.499 0.000 1.281 121 S CA 0.894 58.574 58.200 -0.867 0.000 1.035 121 S CB 1.150 63.270 63.200 -1.800 0.000 0.962 121 S HN 2.235 nan 8.310 nan 0.000 0.512 122 G N 0.684 109.267 108.800 -0.363 0.000 2.336 122 G HA2 0.453 4.413 3.960 -0.000 0.000 0.286 122 G HA3 0.453 4.413 3.960 -0.000 0.000 0.286 122 G C -2.595 172.410 174.900 0.175 0.000 1.269 122 G CA -0.855 44.332 45.100 0.144 0.000 0.873 122 G HN 0.554 nan 8.290 nan 0.000 0.494 123 W N -0.959 120.372 121.300 0.053 0.000 3.083 123 W HA 0.683 5.342 4.660 -0.001 0.000 0.333 123 W C 0.222 176.650 176.519 -0.152 0.000 1.217 123 W CA -0.188 57.069 57.345 -0.145 0.000 1.170 123 W CB 2.142 31.417 29.460 -0.309 0.000 1.437 123 W HN 0.968 nan 8.180 nan 0.000 0.557 124 G N 0.527 109.280 108.800 -0.079 0.000 2.415 124 G HA2 0.673 4.633 3.960 -0.000 0.000 0.327 124 G HA3 0.673 4.633 3.960 -0.000 0.000 0.327 124 G C -2.204 172.611 174.900 -0.141 0.000 1.182 124 G CA -0.525 44.554 45.100 -0.035 0.000 0.924 124 G HN 0.401 nan 8.290 nan 0.000 0.470 125 W N 0.763 122.133 121.300 0.116 0.000 3.033 125 W HA 0.550 5.210 4.660 -0.001 0.000 0.336 125 W C -0.882 175.733 176.519 0.160 0.000 1.173 125 W CA -0.921 56.500 57.345 0.126 0.000 1.185 125 W CB 2.477 31.991 29.460 0.090 0.000 1.425 125 W HN 0.461 nan 8.180 nan 0.000 0.536 126 L N 2.860 124.391 121.223 0.514 0.000 2.298 126 L HA 0.932 5.272 4.340 -0.000 0.000 0.284 126 L C -0.144 176.993 176.870 0.444 0.000 1.013 126 L CA -0.014 55.114 54.840 0.480 0.000 0.824 126 L CB 0.572 42.969 42.059 0.562 0.000 1.221 126 L HN 0.474 nan 8.230 nan 0.000 0.418 127 G N 3.184 112.207 108.800 0.371 0.000 3.042 127 G HA2 0.576 4.536 3.960 -0.000 0.000 0.278 127 G HA3 0.576 4.536 3.960 -0.000 0.000 0.278 127 G C -1.906 173.206 174.900 0.354 0.000 1.371 127 G CA -0.552 44.727 45.100 0.298 0.000 1.009 127 G HN 0.468 nan 8.290 nan 0.000 0.523 128 F N 0.719 120.758 119.950 0.148 0.000 2.529 128 F HA 0.500 5.027 4.527 0.000 0.000 0.320 128 F C -0.404 175.463 175.800 0.111 0.000 1.118 128 F CA -1.237 56.855 58.000 0.153 0.000 0.915 128 F CB 2.217 41.292 39.000 0.126 0.000 1.161 128 F HN 0.335 nan 8.300 nan 0.000 0.445 129 N N 6.093 124.520 118.700 -0.455 0.000 2.521 129 N HA 0.124 4.864 4.740 -0.000 0.000 0.236 129 N C 0.750 176.029 175.510 -0.384 0.000 1.067 129 N CA 0.176 53.067 53.050 -0.265 0.000 0.939 129 N CB 0.873 39.292 38.487 -0.114 0.000 1.201 129 N HN 0.810 nan 8.380 nan 0.000 0.511 130 K N 1.786 122.162 120.400 -0.040 0.000 2.103 130 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 130 K C 1.281 177.878 176.600 -0.005 0.000 1.048 130 K CA 1.150 57.505 56.287 0.113 0.000 0.930 130 K CB 0.222 32.812 32.500 0.150 0.000 0.716 130 K HN 0.613 nan 8.250 nan 0.000 0.444 131 E N 0.461 120.626 120.200 -0.057 0.000 2.150 131 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 131 E C 1.552 178.071 176.600 -0.135 0.000 0.985 131 E CA 0.926 57.282 56.400 -0.072 0.000 0.814 131 E CB 0.253 29.916 29.700 -0.063 0.000 0.752 131 E HN 0.133 nan 8.360 nan 0.000 0.466 132 R N -1.112 119.246 120.500 -0.237 0.000 2.362 132 R HA 0.109 4.448 4.340 -0.000 0.000 0.227 132 R C 0.854 176.881 176.300 -0.455 0.000 0.905 132 R CA 0.487 56.346 56.100 -0.402 0.000 1.067 132 R CB 0.721 30.639 30.300 -0.637 0.000 1.078 132 R HN 0.274 nan 8.270 nan 0.000 0.516 133 G N 2.288 110.901 108.800 -0.312 0.000 2.296 133 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.282 133 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.282 133 G C -0.181 174.589 174.900 -0.218 0.000 1.014 133 G CA 1.461 46.465 45.100 -0.160 0.000 0.812 133 G HN 0.629 nan 8.290 nan 0.000 0.508 134 H N -2.502 116.191 119.070 -0.628 0.000 2.943 134 H HA 0.762 5.317 4.556 -0.001 0.000 0.323 134 H C 0.005 175.017 175.328 -0.527 0.000 1.296 134 H CA -1.779 54.021 56.048 -0.414 0.000 1.155 134 H CB 0.201 29.840 29.762 -0.205 0.000 1.882 134 H HN 0.135 nan 8.280 nan 0.000 0.553 135 L N 0.083 121.240 121.223 -0.110 0.000 2.475 135 L HA 0.442 4.782 4.340 -0.000 0.000 0.253 135 L C 0.116 176.895 176.870 -0.152 0.000 1.198 135 L CA -0.336 54.516 54.840 0.019 0.000 0.814 135 L CB 0.424 42.606 42.059 0.205 0.000 1.134 135 L HN 0.699 nan 8.230 nan 0.000 0.478 136 Q N 1.101 120.995 119.800 0.156 0.000 2.430 136 Q HA 0.324 4.664 4.340 -0.000 0.000 0.253 136 Q C -1.704 174.473 176.000 0.294 0.000 0.945 136 Q CA -0.600 55.298 55.803 0.158 0.000 0.964 136 Q CB 1.798 30.576 28.738 0.068 0.000 1.460 136 Q HN 0.353 nan 8.270 nan 0.000 0.428 137 I N 2.335 123.095 120.570 0.317 0.000 2.472 137 I HA 0.760 4.930 4.170 -0.000 0.000 0.290 137 I C 0.189 176.427 176.117 0.201 0.000 1.016 137 I CA 0.018 61.471 61.300 0.256 0.000 1.348 137 I CB 0.906 39.011 38.000 0.175 0.000 1.417 137 I HN 0.754 nan 8.210 nan 0.000 0.521 138 A N 4.568 127.524 122.820 0.227 0.000 2.606 138 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 138 A C -1.201 176.543 177.584 0.265 0.000 1.082 138 A CA -0.573 51.585 52.037 0.202 0.000 0.685 138 A CB 1.775 20.871 19.000 0.159 0.000 1.284 138 A HN 0.804 nan 8.150 nan 0.000 0.408 139 A N -0.032 122.918 122.820 0.217 0.000 2.355 139 A HA 0.673 4.993 4.320 -0.000 0.000 0.317 139 A C -0.693 177.040 177.584 0.249 0.000 1.094 139 A CA -0.406 51.776 52.037 0.242 0.000 0.764 139 A CB 0.818 19.904 19.000 0.144 0.000 1.230 139 A HN 1.292 nan 8.150 nan 0.000 0.448 140 C N 3.779 123.285 119.300 0.344 0.000 2.408 140 C HA 0.714 5.174 4.460 -0.000 0.000 0.321 140 C C -2.406 172.757 174.990 0.288 0.000 1.245 140 C CA -1.022 58.169 59.018 0.289 0.000 1.523 140 C CB 1.593 29.527 27.740 0.322 0.000 2.178 140 C HN 0.741 nan 8.230 nan 0.000 0.488 141 P HA 0.204 nan 4.420 nan 0.000 0.279 141 P C 0.003 177.459 177.300 0.260 0.000 1.239 141 P CA 0.613 63.814 63.100 0.169 0.000 0.789 141 P CB 0.684 32.444 31.700 0.100 0.000 0.933 142 N N 0.932 119.778 118.700 0.243 0.000 1.347 142 N HA -0.259 4.481 4.740 -0.000 0.000 0.141 142 N C 0.627 176.664 175.510 0.878 0.000 0.677 142 N CA 1.258 54.594 53.050 0.476 0.000 1.016 142 N CB -1.234 37.523 38.487 0.451 0.000 1.268 142 N HN 0.545 nan 8.380 nan 0.000 0.487 143 Q N 1.124 121.332 119.800 0.680 0.000 2.172 143 Q HA 0.208 4.548 4.340 -0.000 0.000 0.217 143 Q C -1.202 174.863 176.000 0.109 0.000 0.832 143 Q CA 0.196 56.188 55.803 0.317 0.000 1.010 143 Q CB 0.072 28.699 28.738 -0.184 0.000 1.133 143 Q HN 0.396 nan 8.270 nan 0.000 0.489 144 D N 3.741 124.250 120.400 0.181 0.000 2.472 144 D HA 0.022 4.662 4.640 -0.000 0.000 0.248 144 D C -2.147 174.122 176.300 -0.051 0.000 1.174 144 D CA -0.719 53.319 54.000 0.065 0.000 0.883 144 D CB 0.693 41.548 40.800 0.093 0.000 1.149 144 D HN 0.098 nan 8.370 nan 0.000 0.488 145 P HA 0.004 nan 4.420 nan 0.000 0.275 145 P C 1.007 178.076 177.300 -0.385 0.000 1.227 145 P CA -0.598 62.313 63.100 -0.315 0.000 0.781 145 P CB 1.375 32.898 31.700 -0.295 0.000 0.906 146 L N 2.366 123.155 121.223 -0.723 0.000 1.944 146 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 146 L C 2.517 179.140 176.870 -0.412 0.000 1.075 146 L CA 2.230 56.623 54.840 -0.744 0.000 0.767 146 L CB -0.706 40.549 42.059 -1.340 0.000 0.890 146 L HN 0.532 nan 8.230 nan 0.000 0.434 147 Q N -0.819 118.748 119.800 -0.387 0.000 2.084 147 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 147 Q C 1.889 177.788 176.000 -0.169 0.000 0.978 147 Q CA 1.774 57.440 55.803 -0.228 0.000 0.844 147 Q CB -0.259 28.359 28.738 -0.199 0.000 0.898 147 Q HN 0.674 nan 8.270 nan 0.000 0.426 148 G N -0.796 107.895 108.800 -0.181 0.000 2.471 148 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 148 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 148 G C 1.289 176.131 174.900 -0.097 0.000 1.125 148 G CA 1.359 46.383 45.100 -0.127 0.000 0.775 148 G HN 0.554 nan 8.290 nan 0.000 0.548 149 T N -3.688 110.801 114.554 -0.108 0.000 2.964 149 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 149 T C 2.074 176.740 174.700 -0.058 0.000 1.000 149 T CA 1.363 63.422 62.100 -0.067 0.000 0.992 149 T CB 0.240 69.078 68.868 -0.049 0.000 1.087 149 T HN 0.244 nan 8.240 nan 0.000 0.489 150 T N -2.123 112.382 114.554 -0.082 0.000 2.971 150 T HA 0.495 4.845 4.350 -0.000 0.000 0.252 150 T C 2.006 176.674 174.700 -0.055 0.000 1.022 150 T CA 0.929 62.994 62.100 -0.058 0.000 0.980 150 T CB -0.101 68.729 68.868 -0.064 0.000 1.044 150 T HN 0.965 nan 8.240 nan 0.000 0.501 151 G N 1.577 110.333 108.800 -0.074 0.000 2.205 151 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.261 151 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.261 151 G C -0.020 174.850 174.900 -0.049 0.000 0.980 151 G CA 0.349 45.414 45.100 -0.057 0.000 0.632 151 G HN 0.660 nan 8.290 nan 0.000 0.533 152 L N 1.469 122.656 121.223 -0.061 0.000 2.418 152 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 152 L C 0.943 177.785 176.870 -0.046 0.000 1.143 152 L CA -1.162 53.663 54.840 -0.026 0.000 0.809 152 L CB 0.636 42.688 42.059 -0.012 0.000 1.124 152 L HN -0.047 nan 8.230 nan 0.000 0.456 153 I N 2.565 123.161 120.570 0.044 0.000 2.416 153 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 153 I C -2.098 174.035 176.117 0.027 0.000 1.051 153 I CA -2.431 58.887 61.300 0.031 0.000 1.375 153 I CB 0.454 38.518 38.000 0.107 0.000 1.407 153 I HN 0.210 nan 8.210 nan 0.000 0.516 154 P HA 0.128 nan 4.420 nan 0.000 0.267 154 P C 0.162 177.553 177.300 0.153 0.000 1.205 154 P CA -0.041 63.024 63.100 -0.059 0.000 0.765 154 P CB 1.089 32.648 31.700 -0.234 0.000 0.828 155 L N 3.282 124.683 121.223 0.297 0.000 2.638 155 L HA 0.403 4.743 4.340 -0.000 0.000 0.195 155 L C -0.004 177.068 176.870 0.337 0.000 1.065 155 L CA 0.845 55.876 54.840 0.319 0.000 0.859 155 L CB -0.368 41.914 42.059 0.372 0.000 1.269 155 L HN 0.233 nan 8.230 nan 0.000 0.484 156 L N -0.449 121.017 121.223 0.404 0.000 2.470 156 L HA 0.802 5.142 4.340 -0.000 0.000 0.268 156 L C -0.660 176.367 176.870 0.261 0.000 0.964 156 L CA -0.241 54.771 54.840 0.286 0.000 0.839 156 L CB 1.575 43.781 42.059 0.244 0.000 1.276 156 L HN 0.062 nan 8.230 nan 0.000 0.403 157 G N 4.147 112.972 108.800 0.041 0.000 2.495 157 G HA2 0.631 4.591 3.960 -0.000 0.000 0.318 157 G HA3 0.631 4.591 3.960 -0.000 0.000 0.318 157 G C -1.675 173.138 174.900 -0.145 0.000 1.257 157 G CA -0.450 44.340 45.100 -0.517 0.000 0.962 157 G HN 0.878 nan 8.290 nan 0.000 0.483 158 I N 0.571 120.954 120.570 -0.311 0.000 2.503 158 I HA 0.394 4.564 4.170 -0.000 0.000 0.282 158 I C -1.045 174.748 176.117 -0.541 0.000 1.059 158 I CA -1.091 60.046 61.300 -0.272 0.000 1.081 158 I CB 1.851 39.656 38.000 -0.325 0.000 1.210 158 I HN 0.312 nan 8.210 nan 0.000 0.450 159 D N 5.684 125.377 120.400 -1.178 0.000 2.412 159 D HA 0.065 4.705 4.640 -0.000 0.000 0.257 159 D C 0.969 176.925 176.300 -0.574 0.000 1.217 159 D CA 0.344 53.348 54.000 -1.661 0.000 0.897 159 D CB 1.238 40.862 40.800 -1.960 0.000 1.132 159 D HN 0.514 nan 8.370 nan 0.000 0.493 160 V N 1.943 121.599 119.914 -0.429 0.000 3.271 160 V HA 0.337 4.457 4.120 -0.000 0.000 0.327 160 V C 0.330 176.432 176.094 0.014 0.000 1.389 160 V CA -1.006 61.256 62.300 -0.063 0.000 1.156 160 V CB -1.030 30.756 31.823 -0.062 0.000 1.103 160 V HN 0.261 nan 8.190 nan 0.000 0.453 161 W N 1.479 122.511 121.300 -0.446 0.000 2.158 161 W HA 0.331 4.991 4.660 -0.000 0.000 0.339 161 W C 1.593 177.779 176.519 -0.556 0.000 1.294 161 W CA 0.149 57.182 57.345 -0.521 0.000 1.231 161 W CB 0.542 29.439 29.460 -0.938 0.000 1.143 161 W HN 0.239 nan 8.180 nan 0.000 0.571 162 E N 0.320 120.323 120.200 -0.328 0.000 2.204 162 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 162 E C 1.956 178.222 176.600 -0.556 0.000 0.990 162 E CA 1.505 57.545 56.400 -0.601 0.000 0.821 162 E CB -0.233 29.174 29.700 -0.488 0.000 0.750 162 E HN 0.643 nan 8.360 nan 0.000 0.477 163 H N -0.741 118.192 119.070 -0.227 0.000 2.491 163 H HA 0.122 4.678 4.556 -0.000 0.000 0.290 163 H C 1.765 176.866 175.328 -0.379 0.000 1.050 163 H CA 0.778 56.681 56.048 -0.241 0.000 1.309 163 H CB 0.008 29.681 29.762 -0.148 0.000 1.392 163 H HN 0.104 nan 8.280 nan 0.000 0.554 164 A N 0.589 123.223 122.820 -0.309 0.000 2.206 164 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 164 A C 1.287 178.729 177.584 -0.236 0.000 1.158 164 A CA 0.836 52.727 52.037 -0.243 0.000 0.761 164 A CB -0.586 18.323 19.000 -0.151 0.000 0.801 164 A HN 0.810 nan 8.150 nan 0.000 0.473 165 Y N -8.128 111.981 120.300 -0.319 0.000 2.506 165 Y HA 0.269 4.819 4.550 0.000 0.000 0.290 165 Y C 1.468 177.356 175.900 -0.020 0.000 1.003 165 Y CA -0.478 57.451 58.100 -0.285 0.000 1.082 165 Y CB -0.220 37.736 38.460 -0.841 0.000 1.399 165 Y HN -0.049 nan 8.280 nan 0.000 0.586 166 Y N 2.175 122.165 120.300 -0.517 0.000 2.102 166 Y HA -0.259 4.291 4.550 -0.000 0.000 0.280 166 Y C 2.184 178.032 175.900 -0.087 0.000 1.178 166 Y CA 2.659 60.598 58.100 -0.268 0.000 1.146 166 Y CB -0.258 37.995 38.460 -0.346 0.000 0.968 166 Y HN 0.240 nan 8.280 nan 0.000 0.504 167 L N -0.465 120.773 121.223 0.025 0.000 2.265 167 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 167 L C 2.372 179.197 176.870 -0.074 0.000 1.117 167 L CA 1.784 56.619 54.840 -0.009 0.000 0.782 167 L CB -0.379 41.675 42.059 -0.008 0.000 0.914 167 L HN 0.375 nan 8.230 nan 0.000 0.441 168 Q N -1.243 118.490 119.800 -0.111 0.000 2.462 168 Q HA -0.042 4.298 4.340 -0.000 0.000 0.224 168 Q C 1.423 177.177 176.000 -0.411 0.000 0.911 168 Q CA 0.378 56.006 55.803 -0.291 0.000 0.925 168 Q CB 0.339 28.829 28.738 -0.413 0.000 1.063 168 Q HN 0.465 nan 8.270 nan 0.000 0.572 169 Y N 0.189 120.498 120.300 0.015 0.000 2.458 169 Y HA 0.225 4.776 4.550 0.000 0.000 0.256 169 Y C 0.584 176.417 175.900 -0.111 0.000 1.159 169 Y CA -0.336 57.770 58.100 0.010 0.000 1.261 169 Y CB 0.775 39.298 38.460 0.106 0.000 1.119 169 Y HN 0.007 nan 8.280 nan 0.000 0.524 170 K N 0.679 120.963 120.400 -0.193 0.000 1.751 170 K HA -0.320 4.000 4.320 -0.000 0.000 0.134 170 K C 0.816 176.824 176.600 -0.986 0.000 1.167 170 K CA 1.953 57.872 56.287 -0.613 0.000 0.330 170 K CB -1.466 30.856 32.500 -0.297 0.000 0.663 170 K HN 0.454 nan 8.250 nan 0.000 0.817 171 N N 0.879 119.261 118.700 -0.530 0.000 2.336 171 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 171 N C -0.264 175.284 175.510 0.063 0.000 1.113 171 N CA 0.560 53.526 53.050 -0.139 0.000 0.858 171 N CB 0.345 38.858 38.487 0.043 0.000 0.970 171 N HN 0.131 nan 8.380 nan 0.000 0.471 172 V N 2.106 122.040 119.914 0.033 0.000 2.267 172 V HA 0.208 4.328 4.120 -0.000 0.000 0.254 172 V C 1.740 177.784 176.094 -0.084 0.000 1.144 172 V CA -0.495 61.812 62.300 0.012 0.000 0.992 172 V CB 0.295 32.134 31.823 0.026 0.000 1.199 172 V HN 0.232 nan 8.190 nan 0.000 0.493 173 R N 4.502 124.893 120.500 -0.182 0.000 2.105 173 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 173 R C -0.640 175.478 176.300 -0.304 0.000 1.135 173 R CA 1.621 57.437 56.100 -0.473 0.000 0.967 173 R CB -0.630 29.431 30.300 -0.397 0.000 0.861 173 R HN 0.496 nan 8.270 nan 0.000 0.442 174 P HA -0.136 nan 4.420 nan 0.000 0.215 174 P C 0.338 177.533 177.300 -0.175 0.000 1.153 174 P CA 1.425 64.439 63.100 -0.144 0.000 0.853 174 P CB -0.033 31.618 31.700 -0.083 0.000 0.788 175 D N -1.972 118.310 120.400 -0.196 0.000 2.117 175 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 175 D C 1.893 177.845 176.300 -0.581 0.000 0.987 175 D CA 1.134 54.982 54.000 -0.254 0.000 0.829 175 D CB -1.068 39.662 40.800 -0.116 0.000 0.961 175 D HN 0.278 nan 8.370 nan 0.000 0.460 176 Y N 0.965 120.697 120.300 -0.946 0.000 2.181 176 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 176 Y C 2.065 177.653 175.900 -0.520 0.000 1.146 176 Y CA 1.044 58.544 58.100 -1.000 0.000 1.164 176 Y CB -0.050 37.970 38.460 -0.733 0.000 0.982 176 Y HN -0.110 nan 8.280 nan 0.000 0.515 177 L N 1.246 122.130 121.223 -0.563 0.000 2.056 177 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 177 L C 2.424 179.115 176.870 -0.298 0.000 1.078 177 L CA 2.101 56.627 54.840 -0.524 0.000 0.749 177 L CB -1.206 40.686 42.059 -0.278 0.000 0.901 177 L HN 0.360 nan 8.230 nan 0.000 0.433 178 K N -0.258 120.068 120.400 -0.122 0.000 2.097 178 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 178 K C 2.042 178.695 176.600 0.088 0.000 1.050 178 K CA 1.316 57.658 56.287 0.093 0.000 0.938 178 K CB 0.128 32.644 32.500 0.027 0.000 0.718 178 K HN 0.219 nan 8.250 nan 0.000 0.442 179 A N 1.517 124.289 122.820 -0.080 0.000 1.897 179 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 179 A C 2.091 179.623 177.584 -0.087 0.000 1.181 179 A CA 1.170 53.218 52.037 0.019 0.000 0.620 179 A CB -0.580 18.490 19.000 0.115 0.000 0.821 179 A HN 0.474 nan 8.150 nan 0.000 0.443 180 I N -1.431 118.937 120.570 -0.336 0.000 2.502 180 I HA -0.286 3.884 4.170 -0.000 0.000 0.258 180 I C 1.909 177.778 176.117 -0.413 0.000 1.172 180 I CA 1.190 62.225 61.300 -0.442 0.000 1.430 180 I CB -0.110 37.439 38.000 -0.751 0.000 1.086 180 I HN 0.617 nan 8.210 nan 0.000 0.440 181 W N 0.786 121.989 121.300 -0.161 0.000 2.421 181 W HA -0.131 4.529 4.660 0.000 0.000 0.270 181 W C 2.156 178.634 176.519 -0.068 0.000 1.233 181 W CA 0.305 57.611 57.345 -0.066 0.000 1.226 181 W CB -0.482 28.982 29.460 0.008 0.000 1.121 181 W HN 0.170 nan 8.180 nan 0.000 0.579 182 N N 0.122 118.805 118.700 -0.028 0.000 2.457 182 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 182 N C 1.393 176.742 175.510 -0.268 0.000 1.050 182 N CA 1.581 54.499 53.050 -0.220 0.000 0.906 182 N CB -0.070 38.031 38.487 -0.643 0.000 0.968 182 N HN 0.235 nan 8.380 nan 0.000 0.445 183 V N -2.055 117.714 119.914 -0.242 0.000 3.380 183 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 183 V C 0.563 176.528 176.094 -0.216 0.000 1.434 183 V CA -0.453 61.724 62.300 -0.205 0.000 1.075 183 V CB -0.034 31.674 31.823 -0.190 0.000 0.954 183 V HN -0.129 nan 8.190 nan 0.000 0.444 184 I N 3.308 123.730 120.570 -0.248 0.000 2.662 184 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 184 I C 0.623 176.488 176.117 -0.419 0.000 1.161 184 I CA 0.700 61.734 61.300 -0.444 0.000 1.415 184 I CB -0.399 37.156 38.000 -0.741 0.000 1.385 184 I HN 0.290 nan 8.210 nan 0.000 0.552 185 N N 6.543 125.059 118.700 -0.306 0.000 2.968 185 N HA 0.038 4.778 4.740 -0.000 0.000 0.271 185 N C 0.761 176.226 175.510 -0.075 0.000 1.174 185 N CA -0.154 52.824 53.050 -0.120 0.000 1.096 185 N CB -0.070 38.400 38.487 -0.029 0.000 1.403 185 N HN 0.451 nan 8.380 nan 0.000 0.522 186 W N 0.885 122.241 121.300 0.094 0.000 2.364 186 W HA -0.116 4.544 4.660 0.000 0.000 0.281 186 W C 1.948 178.512 176.519 0.074 0.000 1.219 186 W CA 0.224 57.628 57.345 0.098 0.000 1.220 186 W CB 0.218 29.727 29.460 0.082 0.000 1.127 186 W HN 0.536 nan 8.180 nan 0.000 0.556 187 E N 0.348 120.702 120.200 0.257 0.000 2.110 187 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 187 E C 2.112 178.805 176.600 0.155 0.000 0.988 187 E CA 1.133 57.638 56.400 0.174 0.000 0.804 187 E CB -0.378 29.396 29.700 0.123 0.000 0.745 187 E HN 0.297 nan 8.360 nan 0.000 0.458 188 N N 0.190 118.972 118.700 0.137 0.000 2.171 188 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 188 N C 1.922 177.525 175.510 0.156 0.000 1.021 188 N CA 1.191 54.314 53.050 0.121 0.000 0.854 188 N CB 0.167 38.710 38.487 0.093 0.000 0.994 188 N HN 0.005 nan 8.380 nan 0.000 0.426 189 V N 1.445 121.476 119.914 0.196 0.000 2.287 189 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 189 V C 2.836 179.103 176.094 0.289 0.000 1.053 189 V CA 2.362 64.822 62.300 0.267 0.000 1.027 189 V CB -1.481 30.575 31.823 0.388 0.000 0.646 189 V HN 0.605 nan 8.190 nan 0.000 0.447 190 T N -1.168 113.552 114.554 0.277 0.000 2.759 190 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 190 T C 1.645 176.487 174.700 0.237 0.000 1.042 190 T CA 1.917 64.162 62.100 0.242 0.000 1.140 190 T CB -0.486 68.479 68.868 0.162 0.000 0.864 190 T HN 0.624 nan 8.240 nan 0.000 0.455 191 E N 0.856 121.156 120.200 0.168 0.000 2.106 191 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 191 E C 2.680 179.332 176.600 0.088 0.000 0.984 191 E CA 0.868 57.335 56.400 0.111 0.000 0.806 191 E CB -0.122 29.633 29.700 0.090 0.000 0.750 191 E HN 0.536 nan 8.360 nan 0.000 0.458 192 R N -0.259 120.312 120.500 0.119 0.000 2.115 192 R HA -0.130 4.210 4.340 -0.000 0.000 0.226 192 R C 2.248 178.582 176.300 0.056 0.000 1.100 192 R CA 1.123 57.276 56.100 0.089 0.000 0.980 192 R CB -0.282 30.097 30.300 0.131 0.000 0.875 192 R HN 0.259 nan 8.270 nan 0.000 0.445 193 Y N 1.209 121.510 120.300 0.002 0.000 2.133 193 Y HA -0.205 4.345 4.550 -0.001 0.000 0.287 193 Y C 2.170 177.968 175.900 -0.170 0.000 1.134 193 Y CA 1.480 59.532 58.100 -0.080 0.000 1.133 193 Y CB -0.063 38.396 38.460 -0.002 0.000 0.987 193 Y HN -0.133 nan 8.280 nan 0.000 0.502 194 M N 0.479 120.004 119.600 -0.126 0.000 2.202 194 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 194 M C 2.370 178.521 176.300 -0.248 0.000 1.063 194 M CA 1.591 56.772 55.300 -0.198 0.000 1.097 194 M CB -1.959 30.635 32.600 -0.010 0.000 1.382 194 M HN 0.509 nan 8.290 nan 0.000 0.413 195 A N -0.939 121.771 122.820 -0.183 0.000 2.067 195 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 195 A C 2.432 179.884 177.584 -0.220 0.000 1.158 195 A CA 1.417 53.363 52.037 -0.151 0.000 0.661 195 A CB -0.909 18.043 19.000 -0.081 0.000 0.801 195 A HN 0.588 nan 8.150 nan 0.000 0.452 196 C N -0.688 118.374 119.300 -0.396 0.000 2.492 196 C HA 0.087 4.546 4.460 -0.000 0.000 0.279 196 C C 2.257 176.952 174.990 -0.492 0.000 1.335 196 C CA 0.650 59.371 59.018 -0.496 0.000 1.734 196 C CB -0.430 26.705 27.740 -1.008 0.000 2.027 196 C HN 0.433 nan 8.230 nan 0.000 0.496 197 K N 1.547 121.587 120.400 -0.600 0.000 2.459 197 K HA 0.085 4.404 4.320 -0.000 0.000 0.193 197 K C 0.915 177.391 176.600 -0.206 0.000 1.030 197 K CA 0.160 56.217 56.287 -0.384 0.000 1.026 197 K CB -0.262 31.976 32.500 -0.437 0.000 0.809 197 K HN 0.584 nan 8.250 nan 0.000 0.504 198 K N 0.000 120.283 120.400 -0.195 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 198 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543