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_B 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 0.000 176.893 176.870 0.038 0.000 1.165 3 L CA 0.000 54.874 54.840 0.056 0.000 0.813 3 L CB 0.000 42.113 42.059 0.091 0.000 0.961 4 D N -1.233 119.193 120.400 0.043 0.000 2.735 4 D HA 0.116 4.769 4.640 0.021 0.000 0.267 4 D C 1.571 177.797 176.300 -0.123 0.000 1.081 4 D CA 1.222 55.177 54.000 -0.075 0.000 0.980 4 D CB 0.022 40.729 40.800 -0.155 0.000 1.129 4 D HN 0.337 nan 8.370 nan 0.000 0.459 5 F N 0.792 120.750 119.950 0.012 0.000 2.269 5 F HA -0.016 4.523 4.527 0.021 0.000 0.301 5 F C 2.153 177.955 175.800 0.003 0.000 1.082 5 F CA 0.718 58.721 58.000 0.005 0.000 1.360 5 F CB -0.327 38.670 39.000 -0.005 0.000 1.041 5 F HN 0.045 nan 8.300 nan 0.000 0.512 6 N N -0.510 118.290 118.700 0.167 0.000 2.216 6 N HA -0.093 4.660 4.740 0.021 0.000 0.183 6 N C 1.869 177.423 175.510 0.074 0.000 1.017 6 N CA 1.590 54.704 53.050 0.107 0.000 0.861 6 N CB -0.666 37.874 38.487 0.088 0.000 0.986 6 N HN 0.177 nan 8.380 nan 0.000 0.428 7 T N 1.723 116.307 114.554 0.050 0.000 2.812 7 T HA 0.097 4.460 4.350 0.021 0.000 0.264 7 T C 2.121 176.842 174.700 0.034 0.000 1.042 7 T CA 0.459 62.580 62.100 0.036 0.000 1.140 7 T CB -0.053 68.824 68.868 0.016 0.000 0.870 7 T HN 0.102 nan 8.240 nan 0.000 0.445 8 L N 0.846 122.073 121.223 0.006 0.000 2.017 8 L HA -0.056 4.297 4.340 0.021 0.000 0.208 8 L C 3.080 179.962 176.870 0.020 0.000 1.073 8 L CA 1.309 56.161 54.840 0.019 0.000 0.745 8 L CB -0.728 41.308 42.059 -0.039 0.000 0.894 8 L HN 0.226 nan 8.230 nan 0.000 0.432 9 A N -0.551 122.270 122.820 0.002 0.000 1.902 9 A HA -0.267 4.065 4.320 0.021 0.000 0.217 9 A C 2.284 179.909 177.584 0.068 0.000 1.181 9 A CA 1.762 53.792 52.037 -0.012 0.000 0.623 9 A CB -0.581 18.439 19.000 0.033 0.000 0.818 9 A HN 0.480 nan 8.150 nan 0.000 0.443 10 Q N -0.292 119.558 119.800 0.083 0.000 2.050 10 Q HA -0.236 4.117 4.340 0.021 0.000 0.202 10 Q C 1.838 177.901 176.000 0.106 0.000 0.980 10 Q CA 1.766 57.631 55.803 0.103 0.000 0.840 10 Q CB -0.206 28.588 28.738 0.093 0.000 0.898 10 Q HN 0.651 nan 8.270 nan 0.000 0.424 11 N N 0.248 119.009 118.700 0.102 0.000 2.021 11 N HA -0.213 4.540 4.740 0.021 0.000 0.198 11 N C 1.477 177.064 175.510 0.128 0.000 1.041 11 N CA 1.537 54.653 53.050 0.110 0.000 0.862 11 N CB -0.748 37.802 38.487 0.105 0.000 1.048 11 N HN 0.282 nan 8.380 nan 0.000 0.427 12 F N 1.714 121.666 119.950 0.003 0.000 2.134 12 F HA -0.136 4.409 4.527 0.031 0.000 0.299 12 F C 2.330 178.125 175.800 -0.008 0.000 1.097 12 F CA 1.325 59.315 58.000 -0.016 0.000 1.264 12 F CB -0.649 38.268 39.000 -0.138 0.000 1.001 12 F HN -0.043 nan 8.300 nan 0.000 0.479 13 T N 0.358 114.917 114.554 0.008 0.000 2.759 13 T HA -0.236 4.127 4.350 0.021 0.000 0.269 13 T C 1.826 176.452 174.700 -0.124 0.000 1.042 13 T CA 1.819 63.826 62.100 -0.156 0.000 1.140 13 T CB -0.301 68.581 68.868 0.023 0.000 0.864 13 T HN 0.429 nan 8.240 nan 0.000 0.455 14 Q N -0.291 119.537 119.800 0.046 0.000 2.084 14 Q HA -0.057 4.296 4.340 0.021 0.000 0.202 14 Q C 2.030 178.067 176.000 0.061 0.000 0.978 14 Q CA 1.275 57.149 55.803 0.119 0.000 0.844 14 Q CB -0.343 28.471 28.738 0.126 0.000 0.898 14 Q HN 0.525 nan 8.270 nan 0.000 0.426 15 F N 0.329 120.179 119.950 -0.167 0.000 2.102 15 F HA -0.293 4.259 4.527 0.042 0.000 0.298 15 F C 2.213 177.843 175.800 -0.284 0.000 1.105 15 F CA 1.554 59.421 58.000 -0.221 0.000 1.239 15 F CB -0.365 38.450 39.000 -0.309 0.000 0.991 15 F HN 0.054 nan 8.300 nan 0.000 0.474 16 Y N -0.419 119.635 120.300 -0.410 0.000 2.097 16 Y HA -0.331 4.240 4.550 0.035 0.000 0.282 16 Y C 2.189 177.950 175.900 -0.231 0.000 1.152 16 Y CA 2.181 60.004 58.100 -0.463 0.000 1.136 16 Y CB -0.905 37.105 38.460 -0.750 0.000 0.975 16 Y HN 0.120 nan 8.280 nan 0.000 0.498 17 Y N 0.374 120.666 120.300 -0.014 0.000 2.293 17 Y HA -0.199 4.360 4.550 0.015 0.000 0.291 17 Y C 2.443 178.285 175.900 -0.095 0.000 1.137 17 Y CA 1.109 59.132 58.100 -0.129 0.000 1.202 17 Y CB -1.005 37.366 38.460 -0.148 0.000 0.990 17 Y HN 0.248 nan 8.280 nan 0.000 0.537 18 N N 0.237 118.947 118.700 0.017 0.000 2.120 18 N HA -0.212 4.541 4.740 0.021 0.000 0.188 18 N C 1.916 177.351 175.510 -0.125 0.000 1.024 18 N CA 1.380 54.397 53.050 -0.054 0.000 0.852 18 N CB -0.316 38.089 38.487 -0.137 0.000 1.003 18 N HN 0.507 nan 8.380 nan 0.000 0.424 19 Q N -0.705 118.933 119.800 -0.269 0.000 2.187 19 Q HA -0.022 4.331 4.340 0.021 0.000 0.199 19 Q C 1.933 177.845 176.000 -0.146 0.000 0.957 19 Q CA 0.714 56.349 55.803 -0.281 0.000 0.857 19 Q CB -0.112 28.366 28.738 -0.433 0.000 0.929 19 Q HN 0.340 nan 8.270 nan 0.000 0.453 20 F N 0.970 120.760 119.950 -0.266 0.000 2.113 20 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 20 F C 1.333 177.141 175.800 0.013 0.000 1.103 20 F CA 1.554 59.477 58.000 -0.129 0.000 1.248 20 F CB 0.150 39.105 39.000 -0.074 0.000 0.999 20 F HN 0.151 nan 8.300 nan 0.000 0.475 21 D N -0.625 119.998 120.400 0.372 0.000 2.269 21 D HA -0.115 4.538 4.640 0.021 0.000 0.208 21 D C 2.292 178.658 176.300 0.110 0.000 0.963 21 D CA 1.733 55.894 54.000 0.268 0.000 0.864 21 D CB -0.528 40.398 40.800 0.209 0.000 0.936 21 D HN 0.433 nan 8.370 nan 0.000 0.505 22 T N -2.986 111.591 114.554 0.038 0.000 3.010 22 T HA -0.003 4.360 4.350 0.021 0.000 0.252 22 T C 0.489 175.172 174.700 -0.028 0.000 1.047 22 T CA 0.304 62.400 62.100 -0.007 0.000 1.140 22 T CB 0.649 69.492 68.868 -0.042 0.000 0.885 22 T HN -0.142 nan 8.240 nan 0.000 0.464 23 D N 0.759 121.121 120.400 -0.065 0.000 2.349 23 D HA 0.112 4.765 4.640 0.021 0.000 0.224 23 D C 0.844 177.042 176.300 -0.170 0.000 1.323 23 D CA -0.411 53.532 54.000 -0.096 0.000 0.917 23 D CB 0.868 41.620 40.800 -0.080 0.000 1.524 23 D HN 0.362 nan 8.370 nan 0.000 0.505 24 R N 0.829 121.168 120.500 -0.268 0.000 2.293 24 R HA -0.066 4.286 4.340 0.021 0.000 0.219 24 R C 1.224 177.354 176.300 -0.283 0.000 1.091 24 R CA 1.318 57.148 56.100 -0.449 0.000 1.004 24 R CB -0.332 29.433 30.300 -0.891 0.000 0.865 24 R HN 0.203 nan 8.270 nan 0.000 0.469 25 S N 0.257 115.843 115.700 -0.190 0.000 2.561 25 S HA -0.047 4.435 4.470 0.021 0.000 0.225 25 S C 1.314 175.860 174.600 -0.090 0.000 0.977 25 S CA 0.236 58.357 58.200 -0.132 0.000 0.926 25 S CB 0.131 63.267 63.200 -0.106 0.000 0.769 25 S HN 0.507 nan 8.310 nan 0.000 0.533 26 Q N 0.120 119.863 119.800 -0.095 0.000 2.188 26 Q HA 0.398 4.751 4.340 0.021 0.000 0.212 26 Q C 0.924 176.902 176.000 -0.037 0.000 0.846 26 Q CA -0.132 55.635 55.803 -0.059 0.000 0.989 26 Q CB 0.096 28.793 28.738 -0.068 0.000 1.114 26 Q HN 0.525 nan 8.270 nan 0.000 0.488 27 L N -0.501 120.706 121.223 -0.026 0.000 2.554 27 L HA 0.074 4.427 4.340 0.021 0.000 0.226 27 L C 2.085 179.086 176.870 0.218 0.000 1.137 27 L CA 0.230 55.105 54.840 0.058 0.000 0.863 27 L CB -0.204 41.902 42.059 0.078 0.000 0.985 27 L HN 0.348 nan 8.230 nan 0.000 0.451 28 G N 0.734 109.630 108.800 0.159 0.000 2.505 28 G HA2 -0.342 3.631 3.960 0.021 0.000 0.220 28 G HA3 -0.342 3.631 3.960 0.021 0.000 0.220 28 G C 1.241 176.264 174.900 0.206 0.000 1.145 28 G CA 1.242 46.455 45.100 0.190 0.000 0.761 28 G HN 0.516 nan 8.290 nan 0.000 0.571 29 N N -0.115 118.675 118.700 0.149 0.000 2.520 29 N HA 0.053 4.806 4.740 0.021 0.000 0.185 29 N C 1.564 177.174 175.510 0.167 0.000 1.068 29 N CA 0.010 53.140 53.050 0.133 0.000 0.911 29 N CB -0.062 38.494 38.487 0.115 0.000 0.961 29 N HN 0.291 nan 8.380 nan 0.000 0.446 30 L N -0.215 121.125 121.223 0.194 0.000 2.607 30 L HA 0.176 4.529 4.340 0.021 0.000 0.228 30 L C -0.486 176.377 176.870 -0.011 0.000 1.123 30 L CA 0.081 55.017 54.840 0.161 0.000 0.890 30 L CB -0.029 42.142 42.059 0.185 0.000 1.103 30 L HN 0.115 nan 8.230 nan 0.000 0.468 31 Y N -0.807 119.626 120.300 0.221 0.000 2.602 31 Y HA 0.605 5.164 4.550 0.016 0.000 0.342 31 Y C 0.356 176.267 175.900 0.018 0.000 1.029 31 Y CA -1.026 57.181 58.100 0.178 0.000 1.080 31 Y CB 1.336 39.892 38.460 0.159 0.000 1.284 31 Y HN -0.181 nan 8.280 nan 0.000 0.485 32 R N -0.067 120.515 120.500 0.138 0.000 2.950 32 R HA 0.335 4.687 4.340 0.021 0.000 0.253 32 R C 0.365 176.680 176.300 0.027 0.000 1.168 32 R CA -0.899 55.166 56.100 -0.057 0.000 1.014 32 R CB 0.601 30.688 30.300 -0.356 0.000 1.228 32 R HN 0.667 nan 8.270 nan 0.000 0.487 33 N N 1.327 120.028 118.700 0.000 0.000 2.149 33 N HA -0.141 4.612 4.740 0.021 0.000 0.188 33 N C 0.799 176.325 175.510 0.027 0.000 1.019 33 N CA 1.404 54.464 53.050 0.016 0.000 0.857 33 N CB 0.213 38.708 38.487 0.013 0.000 0.997 33 N HN 0.503 nan 8.380 nan 0.000 0.426 34 E N 0.227 120.464 120.200 0.063 0.000 2.479 34 E HA 0.132 4.495 4.350 0.021 0.000 0.193 34 E C -0.137 176.368 176.600 -0.159 0.000 1.049 34 E CA -0.181 56.246 56.400 0.045 0.000 0.870 34 E CB 0.319 30.157 29.700 0.231 0.000 0.944 34 E HN 0.116 nan 8.360 nan 0.000 0.492 35 S N 1.141 116.793 115.700 -0.080 0.000 2.568 35 S HA 0.148 4.631 4.470 0.021 0.000 0.282 35 S C 0.073 174.593 174.600 -0.134 0.000 1.338 35 S CA 0.409 58.533 58.200 -0.127 0.000 1.045 35 S CB 0.463 63.819 63.200 0.260 0.000 0.873 35 S HN 0.118 nan 8.310 nan 0.000 0.516 36 M N 2.634 122.147 119.600 -0.145 0.000 2.464 36 M HA 0.548 5.040 4.480 0.021 0.000 0.308 36 M C -1.207 175.124 176.300 0.052 0.000 1.127 36 M CA -0.704 54.560 55.300 -0.060 0.000 0.913 36 M CB 1.834 34.380 32.600 -0.090 0.000 1.689 36 M HN 0.459 nan 8.290 nan 0.000 0.445 37 L N 1.780 123.035 121.223 0.052 0.000 2.385 37 L HA 0.715 5.068 4.340 0.021 0.000 0.273 37 L C -1.155 175.797 176.870 0.138 0.000 0.990 37 L CA 0.279 55.194 54.840 0.125 0.000 0.821 37 L CB 2.247 44.359 42.059 0.088 0.000 1.279 37 L HN 0.692 nan 8.230 nan 0.000 0.412 38 T N 5.885 120.547 114.554 0.180 0.000 2.912 38 T HA 0.398 4.761 4.350 0.021 0.000 0.326 38 T C -1.110 173.744 174.700 0.256 0.000 1.080 38 T CA 0.116 62.320 62.100 0.174 0.000 1.000 38 T CB 0.003 68.941 68.868 0.116 0.000 1.008 38 T HN 0.396 nan 8.240 nan 0.000 0.473 39 F N 3.754 123.791 119.950 0.144 0.000 2.347 39 F HA 0.326 4.864 4.527 0.018 0.000 0.366 39 F C 0.627 176.544 175.800 0.195 0.000 1.107 39 F CA -0.618 57.512 58.000 0.217 0.000 1.058 39 F CB 0.631 39.706 39.000 0.126 0.000 1.236 39 F HN 0.434 nan 8.300 nan 0.000 0.456 40 E N 4.229 124.511 120.200 0.137 0.000 2.228 40 E HA -0.330 4.033 4.350 0.021 0.000 0.213 40 E C 1.078 177.771 176.600 0.156 0.000 1.282 40 E CA 1.451 57.935 56.400 0.140 0.000 0.707 40 E CB -1.429 28.402 29.700 0.217 0.000 1.150 40 E HN 1.163 nan 8.360 nan 0.000 0.362 41 T N -5.450 109.178 114.554 0.124 0.000 9.545 41 T HA -0.297 4.066 4.350 0.021 0.000 0.344 41 T C 0.465 175.232 174.700 0.112 0.000 1.908 41 T CA 1.570 63.730 62.100 0.100 0.000 3.011 41 T CB -1.389 67.524 68.868 0.075 0.000 2.298 41 T HN 0.567 nan 8.240 nan 0.000 0.992 42 S N 2.377 118.170 115.700 0.156 0.000 2.498 42 S HA 0.424 4.907 4.470 0.021 0.000 0.281 42 S C 0.055 174.726 174.600 0.119 0.000 1.265 42 S CA -0.350 57.927 58.200 0.128 0.000 1.071 42 S CB 0.348 63.633 63.200 0.141 0.000 0.894 42 S HN 0.611 nan 8.310 nan 0.000 0.491 43 Q N 4.135 123.979 119.800 0.073 0.000 2.290 43 Q HA 0.543 4.896 4.340 0.021 0.000 0.259 43 Q C -1.000 175.018 176.000 0.029 0.000 0.941 43 Q CA -0.783 55.055 55.803 0.058 0.000 0.912 43 Q CB 1.320 30.085 28.738 0.045 0.000 1.244 43 Q HN 0.465 nan 8.270 nan 0.000 0.441 44 L N 2.044 123.278 121.223 0.019 0.000 2.401 44 L HA 0.507 4.860 4.340 0.021 0.000 0.266 44 L C -0.623 176.229 176.870 -0.029 0.000 0.991 44 L CA -0.524 54.307 54.840 -0.016 0.000 0.818 44 L CB 1.879 43.913 42.059 -0.042 0.000 1.321 44 L HN 0.688 nan 8.230 nan 0.000 0.413 45 Q N 0.880 120.657 119.800 -0.037 0.000 2.337 45 Q HA 0.664 5.017 4.340 0.021 0.000 0.270 45 Q C -0.388 175.585 176.000 -0.045 0.000 1.043 45 Q CA -0.212 55.565 55.803 -0.043 0.000 0.794 45 Q CB 2.298 31.019 28.738 -0.029 0.000 1.281 45 Q HN 0.906 nan 8.270 nan 0.000 0.446 46 G N 1.466 110.239 108.800 -0.044 0.000 2.788 46 G HA2 0.000 3.973 3.960 0.021 0.000 0.686 46 G HA3 0.000 3.973 3.960 0.021 0.000 0.686 46 G C 0.350 175.218 174.900 -0.053 0.000 1.147 46 G CA -0.247 44.837 45.100 -0.027 0.000 0.755 46 G HN 0.971 nan 8.290 nan 0.000 0.634 47 A N 1.686 124.505 122.820 -0.001 0.000 1.892 47 A HA -0.117 4.216 4.320 0.021 0.000 0.218 47 A C 2.358 179.912 177.584 -0.050 0.000 1.188 47 A CA 2.684 54.724 52.037 0.005 0.000 0.631 47 A CB -0.418 18.640 19.000 0.097 0.000 0.822 47 A HN 1.259 nan 8.150 nan 0.000 0.447 48 K N -0.683 119.696 120.400 -0.035 0.000 1.991 48 K HA -0.231 4.102 4.320 0.021 0.000 0.212 48 K C 1.443 178.000 176.600 -0.072 0.000 1.049 48 K CA 1.941 58.202 56.287 -0.045 0.000 0.932 48 K CB -0.302 32.179 32.500 -0.032 0.000 0.717 48 K HN 0.396 nan 8.250 nan 0.000 0.441 49 D N 0.572 120.927 120.400 -0.075 0.000 2.178 49 D HA -0.107 4.546 4.640 0.021 0.000 0.202 49 D C 1.977 178.204 176.300 -0.121 0.000 0.974 49 D CA 0.931 54.881 54.000 -0.084 0.000 0.841 49 D CB -0.078 40.683 40.800 -0.065 0.000 0.953 49 D HN 0.319 nan 8.370 nan 0.000 0.478 50 I N 0.357 120.826 120.570 -0.170 0.000 2.202 50 I HA -0.212 3.971 4.170 0.021 0.000 0.242 50 I C 2.323 178.299 176.117 -0.235 0.000 1.091 50 I CA 0.646 61.792 61.300 -0.257 0.000 1.368 50 I CB -0.069 37.614 38.000 -0.527 0.000 1.058 50 I HN -0.114 nan 8.210 nan 0.000 0.410 51 V N 0.682 120.477 119.914 -0.198 0.000 2.427 51 V HA -0.277 3.856 4.120 0.021 0.000 0.248 51 V C 2.443 178.446 176.094 -0.151 0.000 1.051 51 V CA 1.956 64.171 62.300 -0.143 0.000 1.048 51 V CB -0.675 31.101 31.823 -0.080 0.000 0.666 51 V HN 0.491 nan 8.190 nan 0.000 0.456 52 E N 0.659 120.778 120.200 -0.134 0.000 2.058 52 E HA -0.336 4.026 4.350 0.021 0.000 0.194 52 E C 2.203 178.702 176.600 -0.167 0.000 0.997 52 E CA 1.850 58.171 56.400 -0.131 0.000 0.801 52 E CB -0.066 29.572 29.700 -0.104 0.000 0.746 52 E HN 0.477 nan 8.360 nan 0.000 0.450 53 K N 0.843 121.134 120.400 -0.181 0.000 2.002 53 K HA -0.132 4.201 4.320 0.021 0.000 0.209 53 K C 2.122 178.524 176.600 -0.329 0.000 1.048 53 K CA 1.570 57.716 56.287 -0.235 0.000 0.930 53 K CB -0.556 31.816 32.500 -0.214 0.000 0.714 53 K HN 0.223 nan 8.250 nan 0.000 0.438 54 L N 0.045 121.089 121.223 -0.297 0.000 2.046 54 L HA -0.167 4.186 4.340 0.021 0.000 0.208 54 L C 2.338 179.002 176.870 -0.343 0.000 1.077 54 L CA 1.039 55.686 54.840 -0.322 0.000 0.747 54 L CB -0.530 41.396 42.059 -0.222 0.000 0.896 54 L HN 0.017 nan 8.230 nan 0.000 0.432 55 V N -0.023 119.722 119.914 -0.281 0.000 2.343 55 V HA -0.268 3.865 4.120 0.021 0.000 0.247 55 V C 2.712 178.644 176.094 -0.270 0.000 1.051 55 V CA 1.996 64.144 62.300 -0.252 0.000 1.036 55 V CB -0.546 31.167 31.823 -0.184 0.000 0.654 55 V HN 0.653 nan 8.190 nan 0.000 0.451 56 S N -0.281 115.261 115.700 -0.263 0.000 2.442 56 S HA -0.053 4.430 4.470 0.021 0.000 0.236 56 S C 0.883 175.282 174.600 -0.336 0.000 1.007 56 S CA 0.379 58.428 58.200 -0.252 0.000 0.965 56 S CB -0.928 62.147 63.200 -0.209 0.000 0.773 56 S HN 0.472 nan 8.310 nan 0.000 0.504 57 L N 3.249 124.188 121.223 -0.474 0.000 2.615 57 L HA 0.106 4.459 4.340 0.021 0.000 0.284 57 L C -1.735 174.663 176.870 -0.786 0.000 1.237 57 L CA -1.034 53.399 54.840 -0.678 0.000 0.905 57 L CB -0.163 41.352 42.059 -0.907 0.000 1.149 57 L HN 0.197 nan 8.230 nan 0.000 0.499 58 P HA 0.078 nan 4.420 nan 0.000 0.235 58 P C -1.150 176.048 177.300 -0.170 0.000 1.765 58 P CA 0.103 63.020 63.100 -0.304 0.000 1.034 58 P CB -0.671 30.958 31.700 -0.119 0.000 1.984 59 F N -2.077 117.872 119.950 -0.001 0.000 2.672 59 F HA 0.400 4.932 4.527 0.009 0.000 0.311 59 F C 0.789 176.589 175.800 -0.000 0.000 1.113 59 F CA -1.216 56.789 58.000 0.009 0.000 0.996 59 F CB 0.421 39.438 39.000 0.028 0.000 1.286 59 F HN -0.218 nan 8.300 nan 0.000 0.441 60 Q N 1.384 121.345 119.800 0.267 0.000 1.969 60 Q HA 0.140 4.493 4.340 0.021 0.000 0.198 60 Q C -0.209 175.895 176.000 0.174 0.000 0.978 60 Q CA 1.124 57.023 55.803 0.160 0.000 0.830 60 Q CB 0.101 28.892 28.738 0.088 0.000 0.896 60 Q HN 0.617 nan 8.270 nan 0.000 0.431 61 K N 0.471 120.942 120.400 0.119 0.000 2.156 61 K HA 0.575 4.908 4.320 0.021 0.000 0.250 61 K C -1.314 175.262 176.600 -0.040 0.000 0.955 61 K CA -0.450 55.871 56.287 0.056 0.000 0.855 61 K CB 2.624 35.137 32.500 0.022 0.000 1.101 61 K HN -0.091 nan 8.250 nan 0.000 0.434 62 V N 1.678 121.562 119.914 -0.051 0.000 2.969 62 V HA 0.303 4.435 4.120 0.021 0.000 0.304 62 V C -1.923 174.134 176.094 -0.062 0.000 1.192 62 V CA -0.451 61.734 62.300 -0.191 0.000 0.962 62 V CB 2.152 33.796 31.823 -0.300 0.000 1.045 62 V HN 0.882 nan 8.190 nan 0.000 0.428 63 Q N 3.664 123.383 119.800 -0.135 0.000 2.305 63 Q HA 0.532 4.885 4.340 0.021 0.000 0.271 63 Q C -1.903 174.018 176.000 -0.131 0.000 1.046 63 Q CA -0.688 55.086 55.803 -0.048 0.000 0.798 63 Q CB 1.915 30.635 28.738 -0.030 0.000 1.286 63 Q HN 0.946 nan 8.270 nan 0.000 0.435 64 H N 2.117 121.108 119.070 -0.133 0.000 2.489 64 H HA 0.463 5.023 4.556 0.008 0.000 0.322 64 H C -0.704 174.576 175.328 -0.079 0.000 1.091 64 H CA -0.299 55.631 56.048 -0.197 0.000 1.291 64 H CB 1.077 30.509 29.762 -0.551 0.000 1.436 64 H HN 0.300 nan 8.280 nan 0.000 0.480 65 R N 3.292 123.844 120.500 0.087 0.000 2.388 65 R HA 0.289 4.642 4.340 0.021 0.000 0.314 65 R C -0.819 175.517 176.300 0.060 0.000 0.959 65 R CA -0.926 55.209 56.100 0.059 0.000 0.851 65 R CB 1.409 31.722 30.300 0.021 0.000 1.168 65 R HN 0.470 nan 8.270 nan 0.000 0.472 66 I N 2.920 123.533 120.570 0.072 0.000 2.416 66 I HA 0.073 4.256 4.170 0.021 0.000 0.288 66 I C 1.331 177.451 176.117 0.005 0.000 1.051 66 I CA 0.196 61.532 61.300 0.060 0.000 1.375 66 I CB 1.129 39.213 38.000 0.141 0.000 1.407 66 I HN 0.606 nan 8.210 nan 0.000 0.516 67 T N 3.778 118.298 114.554 -0.057 0.000 2.988 67 T HA 0.059 4.421 4.350 0.021 0.000 0.240 67 T C 0.758 175.433 174.700 -0.042 0.000 1.014 67 T CA 0.689 62.751 62.100 -0.063 0.000 1.155 67 T CB 0.311 69.111 68.868 -0.113 0.000 0.872 67 T HN 0.771 nan 8.240 nan 0.000 0.440 68 T N 0.009 114.532 114.554 -0.052 0.000 2.909 68 T HA 0.743 5.106 4.350 0.021 0.000 0.299 68 T C -1.335 173.369 174.700 0.008 0.000 1.073 68 T CA -0.877 61.209 62.100 -0.024 0.000 0.999 68 T CB 2.064 70.905 68.868 -0.045 0.000 1.098 68 T HN 0.197 nan 8.240 nan 0.000 0.477 69 L N 1.703 122.946 121.223 0.035 0.000 2.516 69 L HA 0.622 4.975 4.340 0.021 0.000 0.267 69 L C -1.925 174.977 176.870 0.053 0.000 0.957 69 L CA -0.458 54.423 54.840 0.068 0.000 0.860 69 L CB 1.686 43.810 42.059 0.109 0.000 1.265 69 L HN 0.779 nan 8.230 nan 0.000 0.403 70 D N 4.772 125.200 120.400 0.047 0.000 2.787 70 D HA 0.708 5.361 4.640 0.021 0.000 0.246 70 D C -1.011 175.314 176.300 0.040 0.000 1.150 70 D CA -0.201 53.819 54.000 0.034 0.000 0.864 70 D CB 2.484 43.289 40.800 0.009 0.000 1.481 70 D HN 0.628 nan 8.370 nan 0.000 0.509 71 A N 2.055 124.903 122.820 0.048 0.000 2.469 71 A HA 0.749 5.082 4.320 0.021 0.000 0.299 71 A C -0.939 176.646 177.584 0.001 0.000 1.098 71 A CA -0.584 51.482 52.037 0.048 0.000 0.737 71 A CB 2.245 21.305 19.000 0.101 0.000 1.312 71 A HN 0.473 nan 8.150 nan 0.000 0.414 72 Q N 0.527 120.286 119.800 -0.068 0.000 2.462 72 Q HA 0.446 4.799 4.340 0.021 0.000 0.285 72 Q C -2.889 172.911 176.000 -0.333 0.000 1.035 72 Q CA -2.007 53.646 55.803 -0.250 0.000 0.799 72 Q CB 3.182 31.803 28.738 -0.195 0.000 1.452 72 Q HN 0.576 nan 8.270 nan 0.000 0.404 73 P HA 0.045 nan 4.420 nan 0.000 0.276 73 P C -0.508 176.668 177.300 -0.208 0.000 1.235 73 P CA 0.243 63.085 63.100 -0.430 0.000 0.772 73 P CB 1.151 32.472 31.700 -0.631 0.000 0.871 74 A N 3.099 125.869 122.820 -0.083 0.000 2.167 74 A HA 0.139 4.472 4.320 0.021 0.000 0.214 74 A C 0.978 178.523 177.584 -0.066 0.000 1.151 74 A CA 1.223 53.200 52.037 -0.100 0.000 0.735 74 A CB -0.432 18.493 19.000 -0.125 0.000 0.802 74 A HN 0.748 nan 8.150 nan 0.000 0.467 75 S N -3.375 112.302 115.700 -0.038 0.000 2.655 75 S HA 0.487 4.970 4.470 0.021 0.000 0.266 75 S C -2.963 171.554 174.600 -0.138 0.000 1.149 75 S CA -0.478 57.700 58.200 -0.037 0.000 0.818 75 S CB 0.586 63.855 63.200 0.114 0.000 1.130 75 S HN -0.113 nan 8.310 nan 0.000 0.476 76 P HA 0.198 nan 4.420 nan 0.000 0.233 76 P C 0.120 177.096 177.300 -0.541 0.000 1.167 76 P CA 0.700 63.485 63.100 -0.524 0.000 0.770 76 P CB -0.294 30.941 31.700 -0.776 0.000 0.837 77 Y N -1.786 118.529 120.300 0.026 0.000 2.461 77 Y HA 0.400 4.962 4.550 0.021 0.000 0.277 77 Y C 1.880 177.802 175.900 0.037 0.000 1.182 77 Y CA 0.367 58.482 58.100 0.025 0.000 1.276 77 Y CB -0.017 38.446 38.460 0.005 0.000 1.087 77 Y HN 0.011 nan 8.280 nan 0.000 0.519 78 G N -0.566 108.325 108.800 0.152 0.000 2.428 78 G HA2 -0.233 3.740 3.960 0.021 0.000 0.199 78 G HA3 -0.233 3.740 3.960 0.021 0.000 0.199 78 G C -0.207 174.807 174.900 0.189 0.000 1.005 78 G CA -0.168 45.025 45.100 0.155 0.000 0.671 78 G HN 0.320 nan 8.290 nan 0.000 0.485 79 D N 0.902 121.399 120.400 0.163 0.000 2.357 79 D HA 0.501 5.154 4.640 0.021 0.000 0.242 79 D C 0.230 176.639 176.300 0.182 0.000 1.153 79 D CA -0.182 53.916 54.000 0.162 0.000 0.918 79 D CB 1.932 42.834 40.800 0.168 0.000 1.181 79 D HN 0.413 nan 8.370 nan 0.000 0.435 80 V N 0.391 120.388 119.914 0.137 0.000 2.823 80 V HA 0.355 4.488 4.120 0.021 0.000 0.312 80 V C -0.548 175.590 176.094 0.072 0.000 1.072 80 V CA -1.055 61.295 62.300 0.082 0.000 0.937 80 V CB 1.790 33.611 31.823 -0.004 0.000 1.013 80 V HN 0.504 nan 8.190 nan 0.000 0.430 81 L N 4.348 125.582 121.223 0.018 0.000 2.322 81 L HA 0.868 5.221 4.340 0.021 0.000 0.281 81 L C -0.752 176.134 176.870 0.026 0.000 1.014 81 L CA -0.178 54.666 54.840 0.007 0.000 0.815 81 L CB 1.696 43.710 42.059 -0.075 0.000 1.247 81 L HN 0.546 nan 8.230 nan 0.000 0.421 82 V N 6.814 126.773 119.914 0.074 0.000 2.760 82 V HA 0.621 4.754 4.120 0.021 0.000 0.309 82 V C -0.982 175.164 176.094 0.087 0.000 1.077 82 V CA -0.581 61.775 62.300 0.092 0.000 0.910 82 V CB 1.996 33.904 31.823 0.142 0.000 1.008 82 V HN 0.937 nan 8.190 nan 0.000 0.424 83 M N 7.274 126.906 119.600 0.054 0.000 2.311 83 M HA 0.676 5.169 4.480 0.021 0.000 0.325 83 M C -1.838 174.486 176.300 0.041 0.000 1.061 83 M CA -0.415 54.898 55.300 0.022 0.000 0.957 83 M CB 1.516 34.109 32.600 -0.012 0.000 1.646 83 M HN 0.672 nan 8.290 nan 0.000 0.434 84 I N 3.025 123.621 120.570 0.043 0.000 2.608 84 I HA 0.472 4.655 4.170 0.021 0.000 0.295 84 I C -0.738 175.312 176.117 -0.111 0.000 1.049 84 I CA -0.628 60.706 61.300 0.057 0.000 1.063 84 I CB 2.778 40.939 38.000 0.268 0.000 1.248 84 I HN 0.605 nan 8.210 nan 0.000 0.424 85 T N 3.473 117.894 114.554 -0.221 0.000 2.848 85 T HA 0.774 5.137 4.350 0.021 0.000 0.285 85 T C -0.132 174.234 174.700 -0.555 0.000 0.995 85 T CA -0.567 61.262 62.100 -0.452 0.000 0.970 85 T CB 1.990 70.686 68.868 -0.287 0.000 0.976 85 T HN 0.943 nan 8.240 nan 0.000 0.441 86 G N 1.745 109.932 108.800 -1.022 0.000 2.561 86 G HA2 0.582 4.555 3.960 0.021 0.000 0.310 86 G HA3 0.582 4.555 3.960 0.021 0.000 0.310 86 G C -2.162 172.437 174.900 -0.501 0.000 1.292 86 G CA -0.639 44.074 45.100 -0.645 0.000 0.811 86 G HN 0.513 nan 8.290 nan 0.000 0.482 87 D N -0.362 120.007 120.400 -0.051 0.000 2.350 87 D HA 0.607 5.260 4.640 0.021 0.000 0.245 87 D C -0.990 175.410 176.300 0.166 0.000 1.036 87 D CA -0.280 53.767 54.000 0.078 0.000 0.848 87 D CB 2.553 43.349 40.800 -0.008 0.000 1.307 87 D HN 0.182 nan 8.370 nan 0.000 0.469 88 L N 1.975 123.250 121.223 0.086 0.000 2.298 88 L HA 0.413 4.766 4.340 0.021 0.000 0.284 88 L C -1.012 175.768 176.870 -0.150 0.000 1.013 88 L CA -0.374 54.364 54.840 -0.169 0.000 0.824 88 L CB 1.055 42.992 42.059 -0.202 0.000 1.221 88 L HN 0.246 nan 8.230 nan 0.000 0.418 89 L N 6.549 127.661 121.223 -0.185 0.000 2.276 89 L HA 0.550 4.903 4.340 0.021 0.000 0.286 89 L C -0.133 176.623 176.870 -0.190 0.000 1.024 89 L CA -0.486 54.274 54.840 -0.133 0.000 0.826 89 L CB 1.069 43.078 42.059 -0.083 0.000 1.211 89 L HN 0.563 nan 8.230 nan 0.000 0.422 90 I N -0.986 119.473 120.570 -0.184 0.000 2.648 90 I HA 0.525 4.708 4.170 0.021 0.000 0.304 90 I C -0.333 175.737 176.117 -0.079 0.000 1.009 90 I CA -0.598 60.573 61.300 -0.216 0.000 1.114 90 I CB 1.690 39.511 38.000 -0.299 0.000 1.293 90 I HN 0.446 nan 8.210 nan 0.000 0.449 91 D N 2.746 123.123 120.400 -0.038 0.000 2.737 91 D HA -0.225 4.428 4.640 0.021 0.000 0.233 91 D C 0.279 176.577 176.300 -0.003 0.000 1.155 91 D CA 1.585 55.590 54.000 0.008 0.000 0.667 91 D CB -0.991 39.831 40.800 0.037 0.000 1.060 91 D HN 0.962 nan 8.370 nan 0.000 0.427 92 E N -2.309 117.881 120.200 -0.018 0.000 2.883 92 E HA -0.262 4.100 4.350 0.021 0.000 0.271 92 E C -0.154 176.439 176.600 -0.011 0.000 1.049 92 E CA 0.881 57.273 56.400 -0.013 0.000 0.817 92 E CB -0.470 29.228 29.700 -0.003 0.000 1.407 92 E HN 0.442 nan 8.360 nan 0.000 0.434 93 E N 0.448 120.639 120.200 -0.016 0.000 2.331 93 E HA 0.088 4.450 4.350 0.021 0.000 0.272 93 E C 1.055 177.647 176.600 -0.014 0.000 1.036 93 E CA 0.044 56.439 56.400 -0.009 0.000 0.864 93 E CB 0.876 30.574 29.700 -0.003 0.000 1.035 93 E HN 0.273 nan 8.360 nan 0.000 0.408 94 Q N 1.376 121.171 119.800 -0.008 0.000 2.046 94 Q HA -0.122 4.230 4.340 0.021 0.000 0.200 94 Q C -0.156 175.837 176.000 -0.013 0.000 0.975 94 Q CA 0.862 56.659 55.803 -0.011 0.000 0.836 94 Q CB -0.141 28.593 28.738 -0.007 0.000 0.896 94 Q HN 0.464 nan 8.270 nan 0.000 0.428 95 N N 3.299 121.994 118.700 -0.007 0.000 2.417 95 N HA 0.046 4.799 4.740 0.021 0.000 0.272 95 N C -2.453 173.051 175.510 -0.010 0.000 1.304 95 N CA -0.413 52.633 53.050 -0.006 0.000 0.906 95 N CB -0.112 38.379 38.487 0.007 0.000 1.135 95 N HN 0.127 nan 8.380 nan 0.000 0.483 96 P HA 0.095 nan 4.420 nan 0.000 0.277 96 P C -0.989 176.308 177.300 -0.005 0.000 1.240 96 P CA -0.474 62.615 63.100 -0.020 0.000 0.798 96 P CB 0.994 32.676 31.700 -0.030 0.000 0.979 97 Q N 1.823 121.633 119.800 0.016 0.000 2.425 97 Q HA 0.278 4.631 4.340 0.021 0.000 0.254 97 Q C -0.195 175.860 176.000 0.092 0.000 1.032 97 Q CA -0.509 55.328 55.803 0.058 0.000 0.798 97 Q CB 0.601 29.387 28.738 0.080 0.000 1.210 97 Q HN 0.293 nan 8.270 nan 0.000 0.491 98 R N 3.262 123.780 120.500 0.030 0.000 2.594 98 R HA 0.446 4.798 4.340 0.021 0.000 0.272 98 R C -0.892 175.429 176.300 0.034 0.000 1.074 98 R CA 0.064 56.151 56.100 -0.021 0.000 1.105 98 R CB 0.389 30.615 30.300 -0.123 0.000 1.008 98 R HN 0.635 nan 8.270 nan 0.000 0.472 99 F N -0.778 119.079 119.950 -0.154 0.000 2.662 99 F HA 0.608 5.151 4.527 0.027 0.000 0.312 99 F C -1.534 174.094 175.800 -0.285 0.000 1.113 99 F CA -0.940 56.876 58.000 -0.307 0.000 0.951 99 F CB 1.735 40.526 39.000 -0.347 0.000 1.344 99 F HN 0.274 nan 8.300 nan 0.000 0.462 100 S N 1.066 116.583 115.700 -0.305 0.000 2.538 100 S HA 0.620 5.103 4.470 0.021 0.000 0.288 100 S C -1.526 173.007 174.600 -0.113 0.000 1.108 100 S CA -0.668 57.376 58.200 -0.259 0.000 0.971 100 S CB 1.841 64.908 63.200 -0.221 0.000 1.041 100 S HN 0.800 nan 8.310 nan 0.000 0.483 101 Q N 1.776 121.578 119.800 0.003 0.000 2.379 101 Q HA 0.739 5.092 4.340 0.021 0.000 0.278 101 Q C -2.098 173.818 176.000 -0.140 0.000 1.068 101 Q CA -0.594 55.198 55.803 -0.018 0.000 0.816 101 Q CB 1.762 30.612 28.738 0.186 0.000 1.387 101 Q HN 0.483 nan 8.270 nan 0.000 0.413 102 V N 3.758 123.532 119.914 -0.234 0.000 2.656 102 V HA 0.610 4.743 4.120 0.021 0.000 0.307 102 V C -1.189 174.755 176.094 -0.251 0.000 1.051 102 V CA -0.478 61.723 62.300 -0.165 0.000 0.893 102 V CB 1.622 33.413 31.823 -0.054 0.000 0.999 102 V HN 0.694 nan 8.190 nan 0.000 0.426 103 F N 2.464 122.454 119.950 0.067 0.000 2.532 103 F HA 0.508 5.045 4.527 0.017 0.000 0.321 103 F C 0.045 175.899 175.800 0.091 0.000 1.089 103 F CA -0.616 57.417 58.000 0.056 0.000 0.926 103 F CB 1.771 40.749 39.000 -0.037 0.000 1.168 103 F HN 0.516 nan 8.300 nan 0.000 0.459 104 H N 4.541 123.742 119.070 0.219 0.000 2.595 104 H HA 0.548 5.116 4.556 0.021 0.000 0.313 104 H C -1.401 173.941 175.328 0.024 0.000 1.023 104 H CA -0.761 55.356 56.048 0.115 0.000 1.218 104 H CB 0.810 30.685 29.762 0.188 0.000 1.403 104 H HN 0.540 nan 8.280 nan 0.000 0.477 105 L N 6.267 127.485 121.223 -0.008 0.000 2.289 105 L HA 0.331 4.684 4.340 0.021 0.000 0.285 105 L C -0.435 176.263 176.870 -0.287 0.000 1.049 105 L CA -0.911 53.726 54.840 -0.339 0.000 0.804 105 L CB 1.514 43.148 42.059 -0.708 0.000 1.195 105 L HN 0.568 nan 8.230 nan 0.000 0.428 106 I N 3.613 123.891 120.570 -0.486 0.000 2.404 106 I HA 0.405 4.588 4.170 0.021 0.000 0.293 106 I C -2.238 173.685 176.117 -0.323 0.000 0.992 106 I CA -2.794 58.197 61.300 -0.515 0.000 1.149 106 I CB 1.417 38.786 38.000 -1.052 0.000 1.315 106 I HN 0.219 nan 8.210 nan 0.000 0.446 107 P HA 0.085 nan 4.420 nan 0.000 0.266 107 P C -0.528 176.638 177.300 -0.224 0.000 1.195 107 P CA 0.245 63.115 63.100 -0.383 0.000 0.768 107 P CB 0.669 32.205 31.700 -0.274 0.000 0.838 108 D N 2.512 122.769 120.400 -0.239 0.000 2.319 108 D HA 0.338 4.991 4.640 0.021 0.000 0.237 108 D C 0.616 176.846 176.300 -0.117 0.000 1.353 108 D CA 0.217 54.180 54.000 -0.062 0.000 0.992 108 D CB 0.655 41.517 40.800 0.102 0.000 1.368 108 D HN 0.564 nan 8.370 nan 0.000 0.564 109 G N 4.536 113.271 108.800 -0.108 0.000 2.556 109 G HA2 -0.337 3.636 3.960 0.021 0.000 0.283 109 G HA3 -0.337 3.636 3.960 0.021 0.000 0.283 109 G C 0.712 175.514 174.900 -0.165 0.000 1.177 109 G CA 0.158 45.195 45.100 -0.105 0.000 0.978 109 G HN 0.542 nan 8.290 nan 0.000 0.554 110 N N 1.216 119.827 118.700 -0.148 0.000 2.322 110 N HA 0.268 5.021 4.740 0.021 0.000 0.194 110 N C 0.741 176.121 175.510 -0.216 0.000 1.126 110 N CA 1.034 53.983 53.050 -0.168 0.000 0.845 110 N CB 0.948 39.373 38.487 -0.104 0.000 0.976 110 N HN 0.510 nan 8.380 nan 0.000 0.475 111 S N -0.931 114.620 115.700 -0.248 0.000 2.894 111 S HA 0.685 5.168 4.470 0.021 0.000 0.298 111 S C -1.493 172.839 174.600 -0.446 0.000 1.054 111 S CA -0.399 57.689 58.200 -0.186 0.000 0.903 111 S CB 0.700 63.869 63.200 -0.052 0.000 1.356 111 S HN 0.034 nan 8.310 nan 0.000 0.626 112 Y N -0.481 119.736 120.300 -0.139 0.000 2.689 112 Y HA 0.581 5.143 4.550 0.020 0.000 0.333 112 Y C -1.014 174.752 175.900 -0.223 0.000 1.190 112 Y CA -0.961 56.909 58.100 -0.383 0.000 1.063 112 Y CB 1.171 39.094 38.460 -0.895 0.000 1.294 112 Y HN 0.752 nan 8.280 nan 0.000 0.466 113 Y N -2.085 118.147 120.300 -0.112 0.000 2.576 113 Y HA 0.833 5.395 4.550 0.019 0.000 0.346 113 Y C -1.637 174.180 175.900 -0.138 0.000 1.018 113 Y CA -1.971 56.098 58.100 -0.052 0.000 1.050 113 Y CB 0.594 39.070 38.460 0.027 0.000 1.280 113 Y HN 0.301 nan 8.280 nan 0.000 0.474 114 V N 4.306 124.277 119.914 0.094 0.000 2.406 114 V HA 0.102 4.235 4.120 0.021 0.000 0.272 114 V C 0.027 176.330 176.094 0.349 0.000 1.043 114 V CA 0.040 62.359 62.300 0.032 0.000 0.915 114 V CB 0.500 32.228 31.823 -0.158 0.000 0.988 114 V HN 0.960 nan 8.190 nan 0.000 0.466 115 F N 3.723 123.727 119.950 0.089 0.000 2.383 115 F HA 0.332 4.872 4.527 0.021 0.000 0.287 115 F C 1.024 176.963 175.800 0.232 0.000 1.069 115 F CA 0.473 58.573 58.000 0.166 0.000 1.402 115 F CB 0.590 39.525 39.000 -0.109 0.000 1.116 115 F HN 0.446 nan 8.300 nan 0.000 0.549 116 N N 1.126 120.022 118.700 0.326 0.000 2.314 116 N HA 0.181 4.934 4.740 0.021 0.000 0.294 116 N C -1.914 173.794 175.510 0.330 0.000 1.029 116 N CA -0.282 52.935 53.050 0.278 0.000 0.845 116 N CB 1.785 40.491 38.487 0.365 0.000 1.321 116 N HN 0.041 nan 8.380 nan 0.000 0.481 117 D N 2.691 123.259 120.400 0.280 0.000 2.686 117 D HA 0.414 5.067 4.640 0.021 0.000 0.249 117 D C -1.025 175.373 176.300 0.163 0.000 1.260 117 D CA -0.273 53.887 54.000 0.266 0.000 0.910 117 D CB 1.029 42.126 40.800 0.496 0.000 1.323 117 D HN 0.401 nan 8.370 nan 0.000 0.561 118 I N 3.974 124.578 120.570 0.057 0.000 2.418 118 I HA 0.412 4.595 4.170 0.021 0.000 0.287 118 I C -0.903 175.251 176.117 0.063 0.000 1.008 118 I CA -1.029 60.312 61.300 0.069 0.000 1.104 118 I CB 1.724 39.739 38.000 0.026 0.000 1.264 118 I HN 0.243 nan 8.210 nan 0.000 0.438 119 F N 6.851 126.750 119.950 -0.085 0.000 2.540 119 F HA 0.660 5.203 4.527 0.025 0.000 0.317 119 F C -0.797 174.848 175.800 -0.258 0.000 1.104 119 F CA -0.452 57.435 58.000 -0.189 0.000 0.913 119 F CB 1.239 40.048 39.000 -0.318 0.000 1.170 119 F HN 0.300 nan 8.300 nan 0.000 0.450 120 R N 6.149 126.118 120.500 -0.884 0.000 2.604 120 R HA 0.455 4.808 4.340 0.021 0.000 0.281 120 R C -1.342 174.537 176.300 -0.702 0.000 1.020 120 R CA -0.881 54.869 56.100 -0.582 0.000 0.899 120 R CB 2.253 32.385 30.300 -0.279 0.000 1.205 120 R HN 0.757 nan 8.270 nan 0.000 0.450 121 L N 1.480 122.496 121.223 -0.345 0.000 2.452 121 L HA 0.283 4.636 4.340 0.021 0.000 0.267 121 L C 0.625 177.434 176.870 -0.103 0.000 1.188 121 L CA 0.136 54.895 54.840 -0.136 0.000 0.821 121 L CB 0.349 42.441 42.059 0.054 0.000 1.102 121 L HN 0.583 nan 8.230 nan 0.000 0.470 122 N N 0.901 119.569 118.700 -0.053 0.000 2.690 122 N HA 0.109 4.862 4.740 0.021 0.000 0.255 122 N C -0.918 174.592 175.510 -0.000 0.000 1.195 122 N CA -0.636 52.384 53.050 -0.049 0.000 0.790 122 N CB 0.508 38.918 38.487 -0.128 0.000 1.216 122 N HN 0.444 nan 8.380 nan 0.000 0.528 123 Y N 2.363 122.638 120.300 -0.041 0.000 3.032 123 Y HA -0.104 4.458 4.550 0.020 0.000 0.344 123 Y C 0.250 176.131 175.900 -0.033 0.000 1.273 123 Y CA 1.003 59.088 58.100 -0.025 0.000 1.588 123 Y CB 0.361 38.812 38.460 -0.015 0.000 1.209 123 Y HN 0.319 nan 8.280 nan 0.000 0.597 124 S N 0.000 115.179 115.700 -0.869 0.000 2.498 124 S HA 0.000 4.483 4.470 0.021 0.000 0.327 124 S CA 0.000 57.783 58.200 -0.696 0.000 1.107 124 S CB 0.000 62.983 63.200 -0.361 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517