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 1gyb_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDFNTLAQNF TQFYYNQFDT DRSQLGNLYR NESMLTFETS QLQGAKDIVE DATA SEQUENCE KLVSLPFQKV QHRITTLDAQ PASPYGDVLV MITGDLLIDE EQNPQRFSQV DATA SEQUENCE FHLIPDGNSY YVFNDIFRLN YS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.887 176.870 0.028 0.000 1.165 3 L CA 0.000 54.885 54.840 0.075 0.000 0.813 3 L CB 0.000 42.075 42.059 0.026 0.000 0.961 4 D N 1.404 121.762 120.400 -0.070 0.000 2.441 4 D HA 0.258 4.896 4.640 -0.004 0.000 0.243 4 D C 1.142 177.315 176.300 -0.212 0.000 1.257 4 D CA -0.012 53.847 54.000 -0.235 0.000 1.027 4 D CB 0.040 40.743 40.800 -0.161 0.000 1.084 4 D HN 0.590 nan 8.370 nan 0.000 0.514 5 F N 2.095 122.032 119.950 -0.022 0.000 2.502 5 F HA 0.007 4.531 4.527 -0.004 0.000 0.298 5 F C 1.718 177.495 175.800 -0.038 0.000 1.111 5 F CA -0.081 57.893 58.000 -0.043 0.000 1.445 5 F CB -0.661 38.318 39.000 -0.036 0.000 1.081 5 F HN 0.145 nan 8.300 nan 0.000 0.558 6 N N 0.978 119.502 118.700 -0.293 0.000 2.207 6 N HA -0.119 4.619 4.740 -0.004 0.000 0.182 6 N C 1.612 177.090 175.510 -0.054 0.000 1.020 6 N CA 1.921 54.906 53.050 -0.110 0.000 0.858 6 N CB -0.569 37.797 38.487 -0.202 0.000 0.991 6 N HN 0.275 nan 8.380 nan 0.000 0.427 7 T N 1.133 115.631 114.554 -0.093 0.000 2.904 7 T HA -0.048 4.300 4.350 -0.004 0.000 0.267 7 T C 1.838 176.525 174.700 -0.021 0.000 1.059 7 T CA 0.637 62.711 62.100 -0.044 0.000 1.137 7 T CB -0.223 68.613 68.868 -0.053 0.000 0.879 7 T HN 0.159 nan 8.240 nan 0.000 0.467 8 L N 1.793 122.992 121.223 -0.040 0.000 2.012 8 L HA 0.017 4.355 4.340 -0.004 0.000 0.210 8 L C 2.595 179.434 176.870 -0.051 0.000 1.073 8 L CA 2.049 56.845 54.840 -0.073 0.000 0.748 8 L CB -1.025 40.950 42.059 -0.139 0.000 0.891 8 L HN 0.206 nan 8.230 nan 0.000 0.431 9 A N -1.059 121.756 122.820 -0.009 0.000 1.902 9 A HA -0.281 4.036 4.320 -0.004 0.000 0.217 9 A C 2.276 179.921 177.584 0.102 0.000 1.181 9 A CA 1.796 53.864 52.037 0.053 0.000 0.623 9 A CB -0.783 18.272 19.000 0.093 0.000 0.818 9 A HN 0.610 nan 8.150 nan 0.000 0.443 10 Q N 0.414 120.261 119.800 0.079 0.000 2.030 10 Q HA -0.194 4.143 4.340 -0.004 0.000 0.204 10 Q C 1.869 177.926 176.000 0.095 0.000 0.986 10 Q CA 2.322 58.180 55.803 0.090 0.000 0.843 10 Q CB -0.325 28.449 28.738 0.060 0.000 0.904 10 Q HN 0.682 nan 8.270 nan 0.000 0.420 11 N N -0.540 118.205 118.700 0.075 0.000 2.084 11 N HA -0.158 4.580 4.740 -0.004 0.000 0.190 11 N C 1.505 177.075 175.510 0.101 0.000 1.030 11 N CA 1.344 54.441 53.050 0.079 0.000 0.849 11 N CB -0.658 37.860 38.487 0.053 0.000 1.012 11 N HN 0.282 nan 8.380 nan 0.000 0.423 12 F N 2.063 121.983 119.950 -0.051 0.000 2.075 12 F HA -0.205 4.319 4.527 -0.004 0.000 0.297 12 F C 2.609 178.387 175.800 -0.037 0.000 1.113 12 F CA 2.030 59.985 58.000 -0.075 0.000 1.218 12 F CB -0.866 38.006 39.000 -0.213 0.000 0.984 12 F HN 0.137 nan 8.300 nan 0.000 0.472 13 T N -1.807 112.775 114.554 0.046 0.000 2.720 13 T HA -0.269 4.078 4.350 -0.004 0.000 0.268 13 T C 1.985 176.661 174.700 -0.041 0.000 1.037 13 T CA 1.555 63.606 62.100 -0.081 0.000 1.144 13 T CB -0.743 68.219 68.868 0.156 0.000 0.864 13 T HN 0.402 nan 8.240 nan 0.000 0.444 14 Q N -0.422 119.426 119.800 0.081 0.000 2.084 14 Q HA -0.060 4.277 4.340 -0.004 0.000 0.202 14 Q C 2.030 178.060 176.000 0.050 0.000 0.978 14 Q CA 1.477 57.349 55.803 0.116 0.000 0.844 14 Q CB -0.334 28.473 28.738 0.114 0.000 0.898 14 Q HN 0.680 nan 8.270 nan 0.000 0.426 15 F N -0.028 119.832 119.950 -0.149 0.000 2.113 15 F HA -0.266 4.258 4.527 -0.005 0.000 0.297 15 F C 2.205 177.840 175.800 -0.275 0.000 1.103 15 F CA 1.652 59.530 58.000 -0.204 0.000 1.248 15 F CB -0.593 38.245 39.000 -0.271 0.000 0.999 15 F HN 0.121 nan 8.300 nan 0.000 0.475 16 Y N -0.395 119.654 120.300 -0.417 0.000 2.097 16 Y HA -0.339 4.208 4.550 -0.004 0.000 0.282 16 Y C 2.224 177.928 175.900 -0.327 0.000 1.152 16 Y CA 2.251 60.038 58.100 -0.521 0.000 1.136 16 Y CB -0.878 37.062 38.460 -0.867 0.000 0.975 16 Y HN 0.120 nan 8.280 nan 0.000 0.498 17 Y N 0.291 120.569 120.300 -0.036 0.000 2.293 17 Y HA -0.211 4.336 4.550 -0.005 0.000 0.291 17 Y C 2.611 178.426 175.900 -0.143 0.000 1.137 17 Y CA 1.197 59.192 58.100 -0.174 0.000 1.202 17 Y CB -1.096 37.269 38.460 -0.158 0.000 0.990 17 Y HN 0.330 nan 8.280 nan 0.000 0.537 18 N N 0.606 119.288 118.700 -0.029 0.000 2.120 18 N HA -0.221 4.517 4.740 -0.004 0.000 0.188 18 N C 1.885 177.293 175.510 -0.171 0.000 1.024 18 N CA 1.514 54.510 53.050 -0.090 0.000 0.852 18 N CB -0.020 38.373 38.487 -0.156 0.000 1.003 18 N HN 0.358 nan 8.380 nan 0.000 0.424 19 Q N 0.110 119.703 119.800 -0.345 0.000 2.079 19 Q HA -0.030 4.308 4.340 -0.004 0.000 0.200 19 Q C 1.992 177.875 176.000 -0.195 0.000 0.974 19 Q CA 1.260 56.848 55.803 -0.359 0.000 0.840 19 Q CB -0.719 27.690 28.738 -0.549 0.000 0.898 19 Q HN 0.445 nan 8.270 nan 0.000 0.430 20 F N 0.575 120.322 119.950 -0.338 0.000 2.095 20 F HA -0.226 4.298 4.527 -0.003 0.000 0.298 20 F C 1.323 177.107 175.800 -0.026 0.000 1.104 20 F CA 1.839 59.722 58.000 -0.196 0.000 1.232 20 F CB 0.027 38.908 39.000 -0.198 0.000 0.987 20 F HN 0.161 nan 8.300 nan 0.000 0.475 21 D N -0.786 119.810 120.400 0.328 0.000 2.224 21 D HA -0.091 4.546 4.640 -0.004 0.000 0.205 21 D C 2.166 178.527 176.300 0.101 0.000 0.965 21 D CA 1.459 55.608 54.000 0.248 0.000 0.852 21 D CB -0.374 40.535 40.800 0.181 0.000 0.947 21 D HN 0.297 nan 8.370 nan 0.000 0.494 22 T N -0.448 114.118 114.554 0.021 0.000 2.781 22 T HA -0.047 4.300 4.350 -0.004 0.000 0.252 22 T C 0.482 175.160 174.700 -0.037 0.000 1.039 22 T CA 0.709 62.796 62.100 -0.022 0.000 1.147 22 T CB 0.290 69.116 68.868 -0.070 0.000 0.865 22 T HN -0.033 nan 8.240 nan 0.000 0.423 23 D N 0.247 120.597 120.400 -0.083 0.000 2.351 23 D HA 0.141 4.779 4.640 -0.004 0.000 0.235 23 D C 0.894 177.091 176.300 -0.172 0.000 1.331 23 D CA -0.390 53.547 54.000 -0.104 0.000 0.959 23 D CB 0.669 41.416 40.800 -0.088 0.000 1.432 23 D HN 0.197 nan 8.370 nan 0.000 0.544 24 R N 1.037 121.388 120.500 -0.249 0.000 2.193 24 R HA -0.101 4.236 4.340 -0.004 0.000 0.229 24 R C 1.376 177.517 176.300 -0.266 0.000 1.110 24 R CA 1.422 57.283 56.100 -0.397 0.000 0.988 24 R CB -0.485 29.378 30.300 -0.727 0.000 0.871 24 R HN 0.249 nan 8.270 nan 0.000 0.458 25 S N 0.512 116.097 115.700 -0.193 0.000 2.507 25 S HA -0.062 4.406 4.470 -0.004 0.000 0.235 25 S C 1.274 175.818 174.600 -0.093 0.000 0.988 25 S CA 0.509 58.627 58.200 -0.137 0.000 0.944 25 S CB 0.105 63.238 63.200 -0.112 0.000 0.762 25 S HN 0.337 nan 8.310 nan 0.000 0.526 26 Q N 0.294 120.035 119.800 -0.098 0.000 2.204 26 Q HA 0.398 4.736 4.340 -0.004 0.000 0.209 26 Q C 1.171 177.150 176.000 -0.036 0.000 0.861 26 Q CA 0.011 55.779 55.803 -0.059 0.000 0.971 26 Q CB 0.028 28.726 28.738 -0.066 0.000 1.095 26 Q HN 0.561 nan 8.270 nan 0.000 0.486 27 L N -0.539 120.663 121.223 -0.035 0.000 2.599 27 L HA 0.076 4.413 4.340 -0.004 0.000 0.230 27 L C 1.953 178.953 176.870 0.217 0.000 1.141 27 L CA 0.346 55.212 54.840 0.043 0.000 0.877 27 L CB -0.246 41.836 42.059 0.038 0.000 1.009 27 L HN 0.243 nan 8.230 nan 0.000 0.447 28 G N 1.547 110.442 108.800 0.158 0.000 2.469 28 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.219 28 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.219 28 G C 1.158 176.180 174.900 0.204 0.000 1.150 28 G CA 1.175 46.392 45.100 0.195 0.000 0.763 28 G HN 0.735 nan 8.290 nan 0.000 0.561 29 N N 0.068 118.851 118.700 0.139 0.000 2.571 29 N HA 0.092 4.829 4.740 -0.004 0.000 0.189 29 N C 1.673 177.262 175.510 0.131 0.000 1.154 29 N CA 0.067 53.186 53.050 0.114 0.000 0.907 29 N CB -0.170 38.369 38.487 0.088 0.000 0.977 29 N HN 0.351 nan 8.380 nan 0.000 0.449 30 L N -0.780 120.530 121.223 0.144 0.000 2.607 30 L HA 0.250 4.587 4.340 -0.004 0.000 0.228 30 L C -0.298 176.524 176.870 -0.080 0.000 1.123 30 L CA -0.072 54.814 54.840 0.077 0.000 0.890 30 L CB -0.056 42.036 42.059 0.055 0.000 1.103 30 L HN 0.155 nan 8.230 nan 0.000 0.468 31 Y N -0.811 119.621 120.300 0.220 0.000 2.598 31 Y HA 0.616 5.164 4.550 -0.005 0.000 0.340 31 Y C 0.341 176.268 175.900 0.044 0.000 1.038 31 Y CA -1.047 57.167 58.100 0.190 0.000 1.100 31 Y CB 1.277 39.836 38.460 0.164 0.000 1.281 31 Y HN -0.195 nan 8.280 nan 0.000 0.488 32 R N -0.097 120.501 120.500 0.164 0.000 2.922 32 R HA 0.331 4.669 4.340 -0.004 0.000 0.256 32 R C 0.391 176.705 176.300 0.023 0.000 1.138 32 R CA -0.902 55.170 56.100 -0.047 0.000 0.995 32 R CB 0.575 30.647 30.300 -0.379 0.000 1.226 32 R HN 0.662 nan 8.270 nan 0.000 0.481 33 N N 1.800 120.492 118.700 -0.012 0.000 2.149 33 N HA -0.174 4.564 4.740 -0.004 0.000 0.188 33 N C 1.196 176.718 175.510 0.020 0.000 1.019 33 N CA 1.461 54.516 53.050 0.008 0.000 0.857 33 N CB 0.127 38.615 38.487 0.002 0.000 0.997 33 N HN 0.557 nan 8.380 nan 0.000 0.426 34 E N 0.537 120.764 120.200 0.046 0.000 2.435 34 E HA 0.040 4.388 4.350 -0.004 0.000 0.195 34 E C 0.054 176.587 176.600 -0.112 0.000 1.029 34 E CA 0.018 56.444 56.400 0.044 0.000 0.865 34 E CB -0.269 29.565 29.700 0.224 0.000 0.833 34 E HN -0.066 nan 8.360 nan 0.000 0.510 35 S N 1.088 116.772 115.700 -0.026 0.000 2.558 35 S HA 0.150 4.618 4.470 -0.004 0.000 0.288 35 S C 0.225 174.775 174.600 -0.082 0.000 1.318 35 S CA 0.316 58.497 58.200 -0.030 0.000 1.056 35 S CB 0.276 63.654 63.200 0.296 0.000 0.853 35 S HN 0.233 nan 8.310 nan 0.000 0.505 36 M N 2.911 122.448 119.600 -0.104 0.000 2.326 36 M HA 0.502 4.979 4.480 -0.004 0.000 0.306 36 M C -1.206 175.128 176.300 0.057 0.000 1.054 36 M CA -0.664 54.607 55.300 -0.048 0.000 0.922 36 M CB 1.856 34.401 32.600 -0.091 0.000 1.632 36 M HN 0.480 nan 8.290 nan 0.000 0.436 37 L N 2.340 123.598 121.223 0.059 0.000 2.356 37 L HA 0.662 5.000 4.340 -0.004 0.000 0.277 37 L C -1.034 175.927 176.870 0.152 0.000 0.996 37 L CA 0.286 55.204 54.840 0.131 0.000 0.822 37 L CB 2.163 44.276 42.059 0.091 0.000 1.256 37 L HN 0.649 nan 8.230 nan 0.000 0.413 38 T N 5.967 120.634 114.554 0.188 0.000 2.874 38 T HA 0.354 4.701 4.350 -0.004 0.000 0.321 38 T C -0.890 173.973 174.700 0.271 0.000 1.075 38 T CA 0.186 62.395 62.100 0.182 0.000 0.966 38 T CB -0.120 68.820 68.868 0.120 0.000 1.001 38 T HN 0.390 nan 8.240 nan 0.000 0.476 39 F N 4.717 124.773 119.950 0.177 0.000 2.309 39 F HA 0.340 4.866 4.527 -0.003 0.000 0.366 39 F C 1.147 177.090 175.800 0.239 0.000 1.104 39 F CA -0.427 57.737 58.000 0.273 0.000 1.179 39 F CB -0.370 38.758 39.000 0.212 0.000 1.437 39 F HN 0.768 nan 8.300 nan 0.000 0.528 40 E N 0.501 120.719 120.200 0.030 0.000 3.221 40 E HA -0.381 3.967 4.350 -0.004 0.000 0.410 40 E C 1.209 177.875 176.600 0.110 0.000 1.531 40 E CA 2.016 58.433 56.400 0.028 0.000 1.285 40 E CB -1.093 28.634 29.700 0.045 0.000 1.542 40 E HN 0.597 nan 8.360 nan 0.000 0.482 41 T N -1.248 113.394 114.554 0.148 0.000 3.107 41 T HA 0.221 4.568 4.350 -0.004 0.000 0.249 41 T C 0.566 175.347 174.700 0.136 0.000 1.096 41 T CA 0.362 62.534 62.100 0.120 0.000 1.012 41 T CB 0.242 69.169 68.868 0.099 0.000 0.977 41 T HN 0.147 nan 8.240 nan 0.000 0.527 42 S N 2.107 117.926 115.700 0.198 0.000 2.475 42 S HA 0.396 4.864 4.470 -0.004 0.000 0.281 42 S C -0.367 174.327 174.600 0.156 0.000 1.198 42 S CA -0.712 57.590 58.200 0.171 0.000 1.063 42 S CB 1.207 64.527 63.200 0.200 0.000 0.972 42 S HN 0.460 nan 8.310 nan 0.000 0.486 43 Q N 2.788 122.648 119.800 0.100 0.000 2.341 43 Q HA 0.510 4.848 4.340 -0.004 0.000 0.268 43 Q C -1.233 174.798 176.000 0.051 0.000 1.013 43 Q CA -0.646 55.205 55.803 0.081 0.000 0.798 43 Q CB 1.138 29.914 28.738 0.062 0.000 1.253 43 Q HN 0.359 nan 8.270 nan 0.000 0.457 44 L N 1.749 122.998 121.223 0.042 0.000 2.341 44 L HA 0.567 4.904 4.340 -0.004 0.000 0.267 44 L C -0.527 176.335 176.870 -0.013 0.000 1.009 44 L CA -0.581 54.262 54.840 0.005 0.000 0.819 44 L CB 1.811 43.858 42.059 -0.019 0.000 1.323 44 L HN 0.645 nan 8.230 nan 0.000 0.425 45 Q N 0.349 120.134 119.800 -0.025 0.000 2.305 45 Q HA 0.633 4.971 4.340 -0.004 0.000 0.271 45 Q C -0.572 175.408 176.000 -0.034 0.000 1.046 45 Q CA -0.273 55.511 55.803 -0.031 0.000 0.798 45 Q CB 2.338 31.064 28.738 -0.021 0.000 1.286 45 Q HN 0.918 nan 8.270 nan 0.000 0.435 46 G N 1.357 110.138 108.800 -0.032 0.000 2.788 46 G HA2 0.010 3.967 3.960 -0.004 0.000 0.686 46 G HA3 0.010 3.967 3.960 -0.004 0.000 0.686 46 G C 0.344 175.222 174.900 -0.037 0.000 1.147 46 G CA -0.231 44.859 45.100 -0.017 0.000 0.755 46 G HN 0.945 nan 8.290 nan 0.000 0.634 47 A N 1.721 124.547 122.820 0.010 0.000 1.917 47 A HA -0.103 4.215 4.320 -0.004 0.000 0.219 47 A C 2.343 179.905 177.584 -0.036 0.000 1.182 47 A CA 2.644 54.692 52.037 0.017 0.000 0.633 47 A CB -0.377 18.684 19.000 0.103 0.000 0.819 47 A HN 1.259 nan 8.150 nan 0.000 0.448 48 K N -0.606 119.777 120.400 -0.028 0.000 1.991 48 K HA -0.230 4.088 4.320 -0.004 0.000 0.212 48 K C 1.416 177.978 176.600 -0.063 0.000 1.049 48 K CA 1.924 58.188 56.287 -0.038 0.000 0.932 48 K CB -0.302 32.181 32.500 -0.028 0.000 0.717 48 K HN 0.372 nan 8.250 nan 0.000 0.441 49 D N 0.648 121.009 120.400 -0.064 0.000 2.144 49 D HA -0.111 4.526 4.640 -0.004 0.000 0.200 49 D C 1.979 178.216 176.300 -0.105 0.000 0.978 49 D CA 0.980 54.936 54.000 -0.072 0.000 0.833 49 D CB -0.093 40.676 40.800 -0.053 0.000 0.961 49 D HN 0.316 nan 8.370 nan 0.000 0.470 50 I N 0.310 120.791 120.570 -0.148 0.000 2.163 50 I HA -0.220 3.947 4.170 -0.004 0.000 0.240 50 I C 2.357 178.347 176.117 -0.211 0.000 1.081 50 I CA 0.670 61.833 61.300 -0.228 0.000 1.353 50 I CB -0.164 37.554 38.000 -0.470 0.000 1.054 50 I HN -0.112 nan 8.210 nan 0.000 0.407 51 V N 0.718 120.526 119.914 -0.177 0.000 2.407 51 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 51 V C 2.464 178.469 176.094 -0.148 0.000 1.055 51 V CA 2.006 64.225 62.300 -0.134 0.000 1.049 51 V CB -0.678 31.099 31.823 -0.076 0.000 0.662 51 V HN 0.488 nan 8.190 nan 0.000 0.455 52 E N 0.425 120.547 120.200 -0.129 0.000 2.085 52 E HA -0.330 4.018 4.350 -0.004 0.000 0.194 52 E C 2.220 178.723 176.600 -0.161 0.000 0.994 52 E CA 1.775 58.099 56.400 -0.127 0.000 0.801 52 E CB -0.042 29.600 29.700 -0.097 0.000 0.743 52 E HN 0.467 nan 8.360 nan 0.000 0.453 53 K N 0.807 121.104 120.400 -0.171 0.000 2.026 53 K HA -0.115 4.202 4.320 -0.004 0.000 0.208 53 K C 2.096 178.501 176.600 -0.325 0.000 1.048 53 K CA 1.366 57.520 56.287 -0.222 0.000 0.929 53 K CB -0.459 31.922 32.500 -0.197 0.000 0.713 53 K HN 0.196 nan 8.250 nan 0.000 0.439 54 L N -0.040 121.000 121.223 -0.304 0.000 2.046 54 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 54 L C 2.273 178.920 176.870 -0.372 0.000 1.077 54 L CA 0.949 55.582 54.840 -0.345 0.000 0.747 54 L CB -0.503 41.388 42.059 -0.279 0.000 0.896 54 L HN -0.008 nan 8.230 nan 0.000 0.432 55 V N -0.024 119.707 119.914 -0.305 0.000 2.626 55 V HA -0.215 3.903 4.120 -0.004 0.000 0.252 55 V C 2.649 178.566 176.094 -0.295 0.000 1.067 55 V CA 1.810 63.937 62.300 -0.288 0.000 1.081 55 V CB -0.343 31.357 31.823 -0.205 0.000 0.686 55 V HN 0.621 nan 8.190 nan 0.000 0.468 56 S N -0.259 115.280 115.700 -0.269 0.000 2.481 56 S HA 0.026 4.494 4.470 -0.004 0.000 0.231 56 S C 0.859 175.289 174.600 -0.284 0.000 0.996 56 S CA 0.253 58.313 58.200 -0.233 0.000 0.942 56 S CB -0.753 62.340 63.200 -0.179 0.000 0.768 56 S HN 0.487 nan 8.310 nan 0.000 0.520 57 L N 3.464 124.447 121.223 -0.400 0.000 2.615 57 L HA 0.142 4.480 4.340 -0.004 0.000 0.271 57 L C -1.316 175.182 176.870 -0.620 0.000 1.183 57 L CA -1.172 53.387 54.840 -0.469 0.000 0.933 57 L CB -0.046 41.681 42.059 -0.553 0.000 1.199 57 L HN 0.176 nan 8.230 nan 0.000 0.487 58 P HA -0.105 nan 4.420 nan 0.000 0.259 58 P C -0.226 177.000 177.300 -0.124 0.000 1.307 58 P CA 0.213 63.190 63.100 -0.205 0.000 0.768 58 P CB -0.487 31.170 31.700 -0.072 0.000 1.199 59 F N -1.614 118.346 119.950 0.017 0.000 2.378 59 F HA 0.503 5.027 4.527 -0.004 0.000 0.325 59 F C 1.351 177.158 175.800 0.010 0.000 1.097 59 F CA -1.128 56.888 58.000 0.025 0.000 1.079 59 F CB 0.061 39.090 39.000 0.049 0.000 1.240 59 F HN -0.373 nan 8.300 nan 0.000 0.519 60 Q N 0.581 120.565 119.800 0.307 0.000 2.373 60 Q HA 0.246 4.584 4.340 -0.004 0.000 0.210 60 Q C -0.391 175.742 176.000 0.221 0.000 0.913 60 Q CA 0.884 56.801 55.803 0.189 0.000 0.911 60 Q CB 0.274 29.073 28.738 0.102 0.000 1.040 60 Q HN 0.739 nan 8.270 nan 0.000 0.521 61 K N -0.187 120.346 120.400 0.221 0.000 2.498 61 K HA 0.624 4.941 4.320 -0.004 0.000 0.254 61 K C -1.564 174.982 176.600 -0.090 0.000 0.933 61 K CA -0.508 55.836 56.287 0.096 0.000 0.806 61 K CB 3.289 35.815 32.500 0.043 0.000 1.301 61 K HN -0.158 nan 8.250 nan 0.000 0.432 62 V N 1.702 121.526 119.914 -0.149 0.000 3.012 62 V HA 0.427 4.545 4.120 -0.004 0.000 0.307 62 V C -1.924 174.092 176.094 -0.130 0.000 1.166 62 V CA -0.366 61.730 62.300 -0.341 0.000 0.974 62 V CB 2.250 33.636 31.823 -0.728 0.000 1.040 62 V HN 0.855 nan 8.190 nan 0.000 0.428 63 Q N 3.343 123.038 119.800 -0.174 0.000 2.263 63 Q HA 0.497 4.835 4.340 -0.004 0.000 0.266 63 Q C -1.889 174.017 176.000 -0.157 0.000 1.002 63 Q CA -0.660 55.099 55.803 -0.075 0.000 0.790 63 Q CB 1.651 30.362 28.738 -0.044 0.000 1.272 63 Q HN 0.950 nan 8.270 nan 0.000 0.435 64 H N 2.421 121.388 119.070 -0.172 0.000 2.527 64 H HA 0.437 4.991 4.556 -0.005 0.000 0.321 64 H C -0.647 174.626 175.328 -0.091 0.000 1.087 64 H CA -0.305 55.592 56.048 -0.253 0.000 1.337 64 H CB 0.816 30.223 29.762 -0.591 0.000 1.440 64 H HN 0.210 nan 8.280 nan 0.000 0.490 65 R N 3.730 124.291 120.500 0.102 0.000 2.412 65 R HA 0.284 4.622 4.340 -0.004 0.000 0.304 65 R C -0.584 175.777 176.300 0.102 0.000 1.066 65 R CA -0.539 55.611 56.100 0.083 0.000 0.923 65 R CB 0.677 31.001 30.300 0.040 0.000 1.156 65 R HN 0.668 nan 8.270 nan 0.000 0.513 66 I N 2.393 123.026 120.570 0.104 0.000 2.598 66 I HA -0.051 4.117 4.170 -0.004 0.000 0.284 66 I C 1.613 177.740 176.117 0.017 0.000 1.140 66 I CA 0.544 61.894 61.300 0.083 0.000 1.420 66 I CB 0.949 39.041 38.000 0.154 0.000 1.387 66 I HN 0.587 nan 8.210 nan 0.000 0.553 67 T N -0.253 114.271 114.554 -0.051 0.000 3.000 67 T HA 0.110 4.457 4.350 -0.004 0.000 0.248 67 T C 0.586 175.260 174.700 -0.042 0.000 1.034 67 T CA 0.272 62.340 62.100 -0.054 0.000 1.060 67 T CB 0.271 69.083 68.868 -0.093 0.000 0.983 67 T HN 0.684 nan 8.240 nan 0.000 0.482 68 T N -0.326 114.201 114.554 -0.046 0.000 2.923 68 T HA 0.702 5.049 4.350 -0.004 0.000 0.311 68 T C -1.528 173.185 174.700 0.022 0.000 1.183 68 T CA -0.892 61.197 62.100 -0.018 0.000 1.020 68 T CB 2.134 70.977 68.868 -0.043 0.000 1.165 68 T HN 0.361 nan 8.240 nan 0.000 0.482 69 L N 1.794 123.047 121.223 0.049 0.000 2.464 69 L HA 0.724 5.061 4.340 -0.004 0.000 0.266 69 L C -1.873 175.044 176.870 0.078 0.000 0.965 69 L CA -0.442 54.452 54.840 0.090 0.000 0.833 69 L CB 1.839 43.973 42.059 0.124 0.000 1.296 69 L HN 0.848 nan 8.230 nan 0.000 0.405 70 D N 3.842 124.295 120.400 0.088 0.000 2.645 70 D HA 0.778 5.415 4.640 -0.004 0.000 0.228 70 D C -1.327 175.041 176.300 0.113 0.000 1.148 70 D CA -0.348 53.705 54.000 0.088 0.000 0.860 70 D CB 2.558 43.392 40.800 0.057 0.000 1.548 70 D HN 0.670 nan 8.370 nan 0.000 0.460 71 A N 1.428 124.339 122.820 0.152 0.000 2.547 71 A HA 0.628 4.945 4.320 -0.004 0.000 0.297 71 A C -1.395 176.266 177.584 0.129 0.000 1.056 71 A CA -0.635 51.503 52.037 0.167 0.000 0.688 71 A CB 2.142 21.292 19.000 0.250 0.000 1.282 71 A HN 0.445 nan 8.150 nan 0.000 0.400 72 Q N 1.524 121.244 119.800 -0.134 0.000 2.418 72 Q HA 0.498 4.836 4.340 -0.004 0.000 0.282 72 Q C -2.858 172.815 176.000 -0.545 0.000 1.044 72 Q CA -2.129 53.370 55.803 -0.507 0.000 0.813 72 Q CB 3.199 31.773 28.738 -0.273 0.000 1.428 72 Q HN 0.571 nan 8.270 nan 0.000 0.402 73 P HA 0.015 nan 4.420 nan 0.000 0.271 73 P C -0.437 176.726 177.300 -0.227 0.000 1.220 73 P CA 0.268 63.127 63.100 -0.401 0.000 0.768 73 P CB 1.084 32.556 31.700 -0.380 0.000 0.848 74 A N 3.058 125.810 122.820 -0.114 0.000 2.119 74 A HA 0.134 4.451 4.320 -0.004 0.000 0.216 74 A C 0.997 178.545 177.584 -0.061 0.000 1.152 74 A CA 1.309 53.288 52.037 -0.096 0.000 0.708 74 A CB -0.410 18.551 19.000 -0.065 0.000 0.805 74 A HN 0.749 nan 8.150 nan 0.000 0.460 75 S N -3.285 112.392 115.700 -0.039 0.000 2.683 75 S HA 0.479 4.946 4.470 -0.004 0.000 0.269 75 S C -3.022 171.519 174.600 -0.099 0.000 1.165 75 S CA -0.441 57.750 58.200 -0.015 0.000 0.840 75 S CB 0.503 63.772 63.200 0.116 0.000 1.169 75 S HN -0.111 nan 8.310 nan 0.000 0.490 76 P HA 0.260 nan 4.420 nan 0.000 0.249 76 P C -0.374 176.565 177.300 -0.601 0.000 1.229 76 P CA 0.560 63.383 63.100 -0.462 0.000 0.788 76 P CB -0.334 30.985 31.700 -0.635 0.000 1.072 77 Y N -0.985 119.303 120.300 -0.020 0.000 2.746 77 Y HA 0.448 4.995 4.550 -0.004 0.000 0.312 77 Y C 1.786 177.675 175.900 -0.018 0.000 1.117 77 Y CA 0.076 58.164 58.100 -0.020 0.000 1.324 77 Y CB -0.229 38.214 38.460 -0.029 0.000 1.173 77 Y HN 0.005 nan 8.280 nan 0.000 0.529 78 G N -0.241 108.596 108.800 0.061 0.000 2.241 78 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.244 78 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.244 78 G C -0.026 174.936 174.900 0.104 0.000 0.998 78 G CA 0.125 45.271 45.100 0.077 0.000 0.621 78 G HN 0.445 nan 8.290 nan 0.000 0.519 79 D N 0.580 121.027 120.400 0.080 0.000 2.339 79 D HA 0.522 5.160 4.640 -0.004 0.000 0.245 79 D C 0.212 176.567 176.300 0.091 0.000 1.115 79 D CA -0.276 53.773 54.000 0.081 0.000 0.917 79 D CB 1.948 42.792 40.800 0.073 0.000 1.192 79 D HN 0.450 nan 8.370 nan 0.000 0.428 80 V N 0.625 120.592 119.914 0.088 0.000 2.789 80 V HA 0.319 4.437 4.120 -0.004 0.000 0.311 80 V C -0.546 175.600 176.094 0.087 0.000 1.073 80 V CA -1.060 61.256 62.300 0.027 0.000 0.921 80 V CB 1.777 33.569 31.823 -0.052 0.000 1.009 80 V HN 0.493 nan 8.190 nan 0.000 0.426 81 L N 4.736 125.968 121.223 0.015 0.000 2.307 81 L HA 0.793 5.131 4.340 -0.004 0.000 0.284 81 L C -0.664 176.235 176.870 0.048 0.000 1.023 81 L CA -0.012 54.844 54.840 0.027 0.000 0.810 81 L CB 1.696 43.718 42.059 -0.062 0.000 1.231 81 L HN 0.482 nan 8.230 nan 0.000 0.423 82 V N 5.991 125.971 119.914 0.110 0.000 2.577 82 V HA 0.507 4.625 4.120 -0.004 0.000 0.303 82 V C -0.239 175.939 176.094 0.140 0.000 1.042 82 V CA -0.545 61.843 62.300 0.147 0.000 0.872 82 V CB 1.640 33.598 31.823 0.225 0.000 0.998 82 V HN 0.869 nan 8.190 nan 0.000 0.423 83 M N 5.731 125.392 119.600 0.101 0.000 2.294 83 M HA 0.752 5.229 4.480 -0.004 0.000 0.335 83 M C -1.875 174.480 176.300 0.091 0.000 1.079 83 M CA -0.436 54.902 55.300 0.063 0.000 0.982 83 M CB 1.476 34.087 32.600 0.017 0.000 1.651 83 M HN 0.594 nan 8.290 nan 0.000 0.437 84 I N 3.343 123.971 120.570 0.096 0.000 2.608 84 I HA 0.586 4.754 4.170 -0.004 0.000 0.295 84 I C -0.309 175.755 176.117 -0.088 0.000 1.049 84 I CA -0.273 61.097 61.300 0.117 0.000 1.063 84 I CB 2.527 40.762 38.000 0.392 0.000 1.248 84 I HN 0.731 nan 8.210 nan 0.000 0.424 85 T N 1.144 115.555 114.554 -0.239 0.000 2.900 85 T HA 0.978 5.325 4.350 -0.004 0.000 0.295 85 T C -0.352 173.950 174.700 -0.662 0.000 1.044 85 T CA -0.586 61.206 62.100 -0.513 0.000 0.995 85 T CB 1.998 70.682 68.868 -0.308 0.000 1.072 85 T HN 1.067 nan 8.240 nan 0.000 0.473 86 G N 1.166 109.312 108.800 -1.089 0.000 2.427 86 G HA2 0.525 4.483 3.960 -0.004 0.000 0.306 86 G HA3 0.525 4.483 3.960 -0.004 0.000 0.306 86 G C -2.240 172.401 174.900 -0.433 0.000 1.280 86 G CA -0.814 43.887 45.100 -0.665 0.000 0.837 86 G HN 0.714 nan 8.290 nan 0.000 0.482 87 D N -0.015 120.371 120.400 -0.022 0.000 2.192 87 D HA 0.578 5.215 4.640 -0.004 0.000 0.246 87 D C -0.849 175.551 176.300 0.166 0.000 1.042 87 D CA -0.211 53.828 54.000 0.065 0.000 0.847 87 D CB 2.469 43.267 40.800 -0.003 0.000 1.186 87 D HN 0.310 nan 8.370 nan 0.000 0.461 88 L N 2.561 123.834 121.223 0.082 0.000 2.316 88 L HA 0.390 4.727 4.340 -0.004 0.000 0.280 88 L C -1.329 175.457 176.870 -0.140 0.000 1.006 88 L CA -0.437 54.313 54.840 -0.150 0.000 0.836 88 L CB 0.946 42.874 42.059 -0.218 0.000 1.221 88 L HN 0.287 nan 8.230 nan 0.000 0.418 89 L N 6.681 127.803 121.223 -0.168 0.000 2.255 89 L HA 0.457 4.794 4.340 -0.004 0.000 0.289 89 L C -0.442 176.326 176.870 -0.169 0.000 1.046 89 L CA -0.181 54.587 54.840 -0.120 0.000 0.816 89 L CB 0.829 42.838 42.059 -0.083 0.000 1.197 89 L HN 0.541 nan 8.230 nan 0.000 0.427 90 I N 3.713 124.204 120.570 -0.131 0.000 2.336 90 I HA 0.262 4.429 4.170 -0.004 0.000 0.292 90 I C 0.121 176.205 176.117 -0.054 0.000 0.991 90 I CA -0.377 60.834 61.300 -0.149 0.000 1.227 90 I CB 1.164 39.118 38.000 -0.077 0.000 1.366 90 I HN 0.656 nan 8.210 nan 0.000 0.466 91 D N 4.039 124.414 120.400 -0.042 0.000 3.321 91 D HA -0.237 4.401 4.640 -0.004 0.000 0.178 91 D C 0.685 176.988 176.300 0.004 0.000 1.208 91 D CA 1.172 55.183 54.000 0.018 0.000 1.074 91 D CB -0.140 40.695 40.800 0.058 0.000 0.560 91 D HN 0.563 nan 8.370 nan 0.000 0.618 92 E N 1.643 121.853 120.200 0.016 0.000 2.437 92 E HA 0.022 4.370 4.350 -0.004 0.000 0.189 92 E C 0.307 176.911 176.600 0.008 0.000 1.054 92 E CA 0.107 56.514 56.400 0.010 0.000 0.874 92 E CB -0.402 29.308 29.700 0.015 0.000 1.011 92 E HN 0.549 nan 8.360 nan 0.000 0.474 93 E N 0.965 121.170 120.200 0.008 0.000 2.415 93 E HA -0.060 4.288 4.350 -0.004 0.000 0.263 93 E C 0.414 177.015 176.600 0.001 0.000 0.995 93 E CA 0.200 56.605 56.400 0.009 0.000 0.915 93 E CB 0.743 30.451 29.700 0.013 0.000 0.951 93 E HN 0.022 nan 8.360 nan 0.000 0.449 94 Q N 2.644 122.447 119.800 0.005 0.000 2.096 94 Q HA 0.003 4.340 4.340 -0.004 0.000 0.197 94 Q C -0.027 175.972 176.000 -0.001 0.000 0.964 94 Q CA 0.579 56.383 55.803 0.001 0.000 0.838 94 Q CB 0.189 28.930 28.738 0.004 0.000 0.906 94 Q HN 0.566 nan 8.270 nan 0.000 0.444 95 N N 2.685 121.388 118.700 0.004 0.000 2.408 95 N HA 0.178 4.916 4.740 -0.004 0.000 0.257 95 N C -2.408 173.102 175.510 -0.000 0.000 1.064 95 N CA -0.939 52.112 53.050 0.003 0.000 0.952 95 N CB 0.957 39.450 38.487 0.011 0.000 1.093 95 N HN 0.128 nan 8.380 nan 0.000 0.490 96 P HA 0.102 nan 4.420 nan 0.000 0.274 96 P C -0.516 176.774 177.300 -0.017 0.000 1.246 96 P CA -0.368 62.721 63.100 -0.018 0.000 0.795 96 P CB 1.180 32.866 31.700 -0.023 0.000 1.006 97 Q N 1.176 120.963 119.800 -0.022 0.000 2.235 97 Q HA 0.327 4.664 4.340 -0.004 0.000 0.256 97 Q C 0.188 176.153 176.000 -0.058 0.000 0.951 97 Q CA -0.604 55.170 55.803 -0.048 0.000 0.890 97 Q CB 1.340 30.057 28.738 -0.036 0.000 1.279 97 Q HN 0.333 nan 8.270 nan 0.000 0.444 98 R N 2.048 122.461 120.500 -0.145 0.000 2.357 98 R HA 0.439 4.776 4.340 -0.004 0.000 0.296 98 R C -0.178 176.018 176.300 -0.173 0.000 1.052 98 R CA -0.170 55.828 56.100 -0.171 0.000 0.988 98 R CB 0.066 30.239 30.300 -0.212 0.000 1.025 98 R HN 0.514 nan 8.270 nan 0.000 0.469 99 F N -1.355 118.442 119.950 -0.255 0.000 2.613 99 F HA 0.680 5.205 4.527 -0.003 0.000 0.314 99 F C -0.772 174.866 175.800 -0.270 0.000 1.075 99 F CA -1.054 56.738 58.000 -0.347 0.000 0.945 99 F CB 1.754 40.608 39.000 -0.244 0.000 1.310 99 F HN 0.423 nan 8.300 nan 0.000 0.467 100 S N 1.735 117.292 115.700 -0.237 0.000 2.541 100 S HA 0.712 5.180 4.470 -0.004 0.000 0.280 100 S C -1.404 173.189 174.600 -0.011 0.000 1.112 100 S CA -0.674 57.402 58.200 -0.207 0.000 0.925 100 S CB 1.947 65.016 63.200 -0.218 0.000 1.067 100 S HN 1.068 nan 8.310 nan 0.000 0.479 101 Q N 0.941 120.785 119.800 0.073 0.000 2.377 101 Q HA 0.704 5.042 4.340 -0.004 0.000 0.279 101 Q C -2.220 173.711 176.000 -0.115 0.000 1.049 101 Q CA -0.803 55.024 55.803 0.041 0.000 0.825 101 Q CB 2.422 31.298 28.738 0.230 0.000 1.401 101 Q HN 0.806 nan 8.270 nan 0.000 0.404 102 V N 4.338 124.114 119.914 -0.230 0.000 2.709 102 V HA 0.708 4.826 4.120 -0.004 0.000 0.308 102 V C -1.818 174.119 176.094 -0.261 0.000 1.062 102 V CA -0.371 61.830 62.300 -0.165 0.000 0.901 102 V CB 1.419 33.214 31.823 -0.046 0.000 1.003 102 V HN 0.773 nan 8.190 nan 0.000 0.425 103 F N 5.174 125.180 119.950 0.092 0.000 2.532 103 F HA 0.566 5.091 4.527 -0.003 0.000 0.321 103 F C -0.299 175.565 175.800 0.106 0.000 1.089 103 F CA -0.637 57.409 58.000 0.077 0.000 0.926 103 F CB 1.821 40.818 39.000 -0.004 0.000 1.168 103 F HN 0.658 nan 8.300 nan 0.000 0.459 104 H N 4.289 123.489 119.070 0.217 0.000 2.638 104 H HA 0.500 5.054 4.556 -0.003 0.000 0.303 104 H C -1.364 173.979 175.328 0.026 0.000 1.034 104 H CA -0.844 55.272 56.048 0.113 0.000 1.225 104 H CB 0.463 30.332 29.762 0.179 0.000 1.394 104 H HN 0.529 nan 8.280 nan 0.000 0.477 105 L N 6.097 127.292 121.223 -0.046 0.000 2.289 105 L HA 0.338 4.676 4.340 -0.004 0.000 0.285 105 L C -0.266 176.423 176.870 -0.301 0.000 1.049 105 L CA -0.773 53.887 54.840 -0.301 0.000 0.804 105 L CB 1.230 43.013 42.059 -0.460 0.000 1.195 105 L HN 0.483 nan 8.230 nan 0.000 0.428 106 I N 4.817 125.075 120.570 -0.521 0.000 2.404 106 I HA 0.337 4.505 4.170 -0.004 0.000 0.293 106 I C -2.171 173.681 176.117 -0.441 0.000 0.992 106 I CA -2.670 58.288 61.300 -0.571 0.000 1.149 106 I CB 1.660 39.047 38.000 -1.022 0.000 1.315 106 I HN 0.304 nan 8.210 nan 0.000 0.446 107 P HA 0.094 nan 4.420 nan 0.000 0.275 107 P C -0.576 176.502 177.300 -0.370 0.000 1.276 107 P CA -0.066 62.580 63.100 -0.758 0.000 0.782 107 P CB 0.593 31.953 31.700 -0.565 0.000 0.851 108 D N 3.303 123.526 120.400 -0.296 0.000 2.524 108 D HA 0.355 4.993 4.640 -0.004 0.000 0.222 108 D C 1.554 177.789 176.300 -0.108 0.000 1.142 108 D CA 0.501 54.476 54.000 -0.042 0.000 0.973 108 D CB -0.388 40.482 40.800 0.116 0.000 1.025 108 D HN 0.576 nan 8.370 nan 0.000 0.519 109 G N 3.438 112.173 108.800 -0.109 0.000 3.581 109 G HA2 -0.483 3.475 3.960 -0.004 0.000 0.336 109 G HA3 -0.483 3.475 3.960 -0.004 0.000 0.336 109 G C 1.085 175.909 174.900 -0.126 0.000 1.259 109 G CA 0.612 45.657 45.100 -0.091 0.000 1.001 109 G HN 0.819 nan 8.290 nan 0.000 0.662 110 N N 0.064 118.700 118.700 -0.106 0.000 2.235 110 N HA 0.665 5.403 4.740 -0.004 0.000 0.231 110 N C 0.453 175.907 175.510 -0.093 0.000 1.177 110 N CA 1.671 54.666 53.050 -0.091 0.000 0.874 110 N CB 0.787 39.249 38.487 -0.042 0.000 1.097 110 N HN 1.224 nan 8.380 nan 0.000 0.518 111 S N -1.723 113.875 115.700 -0.169 0.000 2.843 111 S HA 0.822 5.290 4.470 -0.004 0.000 0.301 111 S C -2.097 172.315 174.600 -0.314 0.000 1.206 111 S CA -0.284 57.871 58.200 -0.076 0.000 0.875 111 S CB 0.680 63.890 63.200 0.017 0.000 1.248 111 S HN 0.307 nan 8.310 nan 0.000 0.555 112 Y N 0.471 120.755 120.300 -0.027 0.000 2.581 112 Y HA 0.658 5.205 4.550 -0.004 0.000 0.345 112 Y C -0.667 175.221 175.900 -0.021 0.000 1.036 112 Y CA -0.817 57.202 58.100 -0.136 0.000 1.042 112 Y CB 1.490 39.708 38.460 -0.404 0.000 1.289 112 Y HN 0.748 nan 8.280 nan 0.000 0.471 113 Y N -1.864 118.430 120.300 -0.010 0.000 2.581 113 Y HA 0.827 5.375 4.550 -0.004 0.000 0.345 113 Y C -1.694 174.162 175.900 -0.074 0.000 1.036 113 Y CA -1.890 56.204 58.100 -0.010 0.000 1.042 113 Y CB 0.653 39.127 38.460 0.023 0.000 1.289 113 Y HN 0.305 nan 8.280 nan 0.000 0.471 114 V N 4.695 124.661 119.914 0.087 0.000 2.408 114 V HA 0.073 4.191 4.120 -0.004 0.000 0.267 114 V C 0.162 176.453 176.094 0.328 0.000 1.047 114 V CA 0.090 62.418 62.300 0.046 0.000 0.937 114 V CB 0.306 32.096 31.823 -0.056 0.000 0.999 114 V HN 0.960 nan 8.190 nan 0.000 0.472 115 F N 4.155 124.129 119.950 0.040 0.000 2.274 115 F HA 0.289 4.813 4.527 -0.005 0.000 0.288 115 F C 1.075 177.018 175.800 0.239 0.000 1.069 115 F CA 0.643 58.733 58.000 0.151 0.000 1.343 115 F CB 0.533 39.465 39.000 -0.113 0.000 1.089 115 F HN 0.444 nan 8.300 nan 0.000 0.517 116 N N 1.181 120.086 118.700 0.342 0.000 2.342 116 N HA 0.181 4.918 4.740 -0.004 0.000 0.293 116 N C -1.863 173.846 175.510 0.331 0.000 1.026 116 N CA -0.291 52.929 53.050 0.284 0.000 0.857 116 N CB 1.674 40.381 38.487 0.366 0.000 1.256 116 N HN 0.070 nan 8.380 nan 0.000 0.484 117 D N 2.653 123.221 120.400 0.280 0.000 2.575 117 D HA 0.397 5.035 4.640 -0.004 0.000 0.250 117 D C -1.015 175.383 176.300 0.164 0.000 1.279 117 D CA -0.283 53.881 54.000 0.273 0.000 0.925 117 D CB 0.821 41.924 40.800 0.505 0.000 1.261 117 D HN 0.399 nan 8.370 nan 0.000 0.567 118 I N 3.930 124.534 120.570 0.056 0.000 2.389 118 I HA 0.417 4.585 4.170 -0.004 0.000 0.288 118 I C -0.856 175.310 176.117 0.082 0.000 0.999 118 I CA -1.058 60.287 61.300 0.075 0.000 1.129 118 I CB 1.608 39.627 38.000 0.032 0.000 1.288 118 I HN 0.233 nan 8.210 nan 0.000 0.444 119 F N 6.959 126.878 119.950 -0.053 0.000 2.540 119 F HA 0.688 5.214 4.527 -0.002 0.000 0.317 119 F C -0.858 174.827 175.800 -0.192 0.000 1.104 119 F CA -0.415 57.519 58.000 -0.110 0.000 0.913 119 F CB 1.327 40.262 39.000 -0.108 0.000 1.170 119 F HN 0.312 nan 8.300 nan 0.000 0.450 120 R N 5.976 125.856 120.500 -1.033 0.000 2.626 120 R HA 0.470 4.808 4.340 -0.004 0.000 0.274 120 R C -1.769 173.996 176.300 -0.892 0.000 1.031 120 R CA -0.849 54.778 56.100 -0.788 0.000 0.898 120 R CB 2.364 32.445 30.300 -0.365 0.000 1.222 120 R HN 0.751 nan 8.270 nan 0.000 0.455 121 L N 2.836 123.684 121.223 -0.624 0.000 2.312 121 L HA 0.411 4.748 4.340 -0.004 0.000 0.281 121 L C 0.004 176.545 176.870 -0.548 0.000 1.070 121 L CA -0.659 53.862 54.840 -0.531 0.000 0.805 121 L CB 1.040 42.856 42.059 -0.404 0.000 1.174 121 L HN 0.352 nan 8.230 nan 0.000 0.434 122 N N 3.135 121.504 118.700 -0.552 0.000 2.408 122 N HA 0.364 5.101 4.740 -0.004 0.000 0.280 122 N C -1.276 173.936 175.510 -0.497 0.000 1.002 122 N CA -0.398 52.410 53.050 -0.404 0.000 0.907 122 N CB 1.649 39.980 38.487 -0.261 0.000 1.161 122 N HN 0.327 nan 8.380 nan 0.000 0.488 123 Y N 0.064 120.330 120.300 -0.057 0.000 2.387 123 Y HA 0.300 4.847 4.550 -0.005 0.000 0.336 123 Y C 1.108 176.987 175.900 -0.035 0.000 1.067 123 Y CA -0.521 57.556 58.100 -0.038 0.000 1.114 123 Y CB 1.449 39.894 38.460 -0.026 0.000 1.208 123 Y HN 0.326 nan 8.280 nan 0.000 0.458 124 S N 0.000 115.773 115.700 0.121 0.000 2.498 124 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 124 S CA 0.000 58.235 58.200 0.058 0.000 1.107 124 S CB 0.000 63.219 63.200 0.031 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517