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 2e8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKEVELEL SSEATFLSKT SIGEITAGEK GLNPMELLLV SIGSCSGVDV DATA SEQUENCE YHILKKKRQE VKDIKIFLKG KRREKHPKIY EEIEIKYVAV GKVEEKALEQ DATA SEQUENCE AVKLSTEKYC SVLAMVKPST NLKISWEVKW EE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N 2.576 122.781 120.200 0.007 0.000 2.392 2 E HA 0.441 4.792 4.350 0.001 0.000 0.264 2 E C -1.326 175.278 176.600 0.006 0.000 1.024 2 E CA -0.276 56.128 56.400 0.007 0.000 0.903 2 E CB 1.108 30.814 29.700 0.009 0.000 0.963 2 E HN 0.482 nan 8.360 nan 0.000 0.432 3 V N 5.338 125.255 119.914 0.005 0.000 2.459 3 V HA 0.333 4.454 4.120 0.001 0.000 0.295 3 V C -0.160 175.936 176.094 0.003 0.000 1.029 3 V CA -0.760 61.542 62.300 0.003 0.000 0.874 3 V CB 1.548 33.372 31.823 0.002 0.000 0.985 3 V HN 0.596 nan 8.190 nan 0.000 0.438 4 K N 3.776 124.177 120.400 0.003 0.000 2.259 4 K HA 0.709 5.030 4.320 0.001 0.000 0.252 4 K C -0.735 175.865 176.600 -0.000 0.000 0.936 4 K CA -0.543 55.746 56.287 0.003 0.000 0.810 4 K CB 2.652 35.155 32.500 0.004 0.000 1.143 4 K HN 0.726 nan 8.250 nan 0.000 0.427 5 E N 0.993 121.193 120.200 -0.001 0.000 2.314 5 E HA 0.465 4.816 4.350 0.001 0.000 0.272 5 E C -1.062 175.536 176.600 -0.003 0.000 0.884 5 E CA -1.019 55.379 56.400 -0.003 0.000 0.753 5 E CB 2.454 32.153 29.700 -0.002 0.000 1.213 5 E HN 0.367 nan 8.360 nan 0.000 0.432 6 V N -0.990 118.920 119.914 -0.007 0.000 3.007 6 V HA 0.664 4.785 4.120 0.001 0.000 0.311 6 V C -1.062 175.027 176.094 -0.009 0.000 1.120 6 V CA -0.820 61.477 62.300 -0.006 0.000 0.980 6 V CB 2.194 34.012 31.823 -0.009 0.000 1.033 6 V HN 0.674 nan 8.190 nan 0.000 0.429 7 E N 2.475 122.675 120.200 -0.001 0.000 2.256 7 E HA 0.690 5.040 4.350 0.001 0.000 0.268 7 E C -1.862 174.748 176.600 0.017 0.000 0.877 7 E CA -0.742 55.660 56.400 0.003 0.000 0.757 7 E CB 2.621 32.328 29.700 0.011 0.000 1.183 7 E HN 0.548 nan 8.360 nan 0.000 0.418 8 L N 1.896 123.128 121.223 0.016 0.000 2.342 8 L HA 0.494 4.835 4.340 0.001 0.000 0.271 8 L C -0.381 176.586 176.870 0.161 0.000 1.008 8 L CA -0.404 54.478 54.840 0.070 0.000 0.818 8 L CB 1.758 43.787 42.059 -0.050 0.000 1.296 8 L HN 0.580 nan 8.230 nan 0.000 0.427 9 E N 1.429 121.783 120.200 0.257 0.000 2.308 9 E HA 0.411 4.761 4.350 0.001 0.000 0.275 9 E C -1.458 175.260 176.600 0.196 0.000 0.890 9 E CA -0.975 55.560 56.400 0.225 0.000 0.754 9 E CB 1.952 31.713 29.700 0.102 0.000 1.207 9 E HN 0.444 nan 8.360 nan 0.000 0.426 10 L N 3.400 124.651 121.223 0.046 0.000 2.540 10 L HA 0.034 4.375 4.340 0.001 0.000 0.276 10 L C 0.823 177.584 176.870 -0.183 0.000 1.212 10 L CA 1.198 55.846 54.840 -0.320 0.000 0.893 10 L CB 0.891 42.787 42.059 -0.271 0.000 1.138 10 L HN 0.737 nan 8.230 nan 0.000 0.491 11 S N 0.684 116.247 115.700 -0.228 0.000 2.731 11 S HA 0.324 4.795 4.470 0.001 0.000 0.244 11 S C 0.516 175.045 174.600 -0.119 0.000 1.084 11 S CA 0.283 58.413 58.200 -0.117 0.000 0.877 11 S CB 0.061 63.219 63.200 -0.070 0.000 0.798 11 S HN 0.763 nan 8.310 nan 0.000 0.496 12 S N 0.416 116.018 115.700 -0.163 0.000 2.819 12 S HA 0.498 4.969 4.470 0.001 0.000 0.299 12 S C -0.987 173.516 174.600 -0.162 0.000 1.192 12 S CA -0.817 57.309 58.200 -0.124 0.000 0.847 12 S CB 0.897 64.049 63.200 -0.081 0.000 1.224 12 S HN 0.373 nan 8.310 nan 0.000 0.537 13 E N 0.791 120.925 120.200 -0.110 0.000 2.606 13 E HA 0.290 4.641 4.350 0.001 0.000 0.248 13 E C 0.808 177.335 176.600 -0.121 0.000 1.005 13 E CA 0.691 57.029 56.400 -0.103 0.000 0.946 13 E CB -0.212 29.453 29.700 -0.058 0.000 0.928 13 E HN 1.632 nan 8.360 nan 0.000 0.494 14 A N 3.431 126.155 122.820 -0.160 0.000 2.748 14 A HA -0.200 4.121 4.320 0.001 0.000 0.297 14 A C -0.106 177.386 177.584 -0.153 0.000 1.508 14 A CA 1.579 53.540 52.037 -0.127 0.000 0.799 14 A CB -1.984 17.011 19.000 -0.007 0.000 1.011 14 A HN 0.553 nan 8.150 nan 0.000 0.500 15 T N -0.997 113.328 114.554 -0.382 0.000 2.900 15 T HA 0.716 5.067 4.350 0.001 0.000 0.295 15 T C -0.637 173.737 174.700 -0.544 0.000 1.044 15 T CA -0.318 61.634 62.100 -0.246 0.000 0.995 15 T CB 1.349 70.149 68.868 -0.113 0.000 1.072 15 T HN 0.439 nan 8.240 nan 0.000 0.473 16 F N 1.144 121.095 119.950 0.001 0.000 2.540 16 F HA 0.540 5.067 4.527 0.001 0.000 0.317 16 F C -0.221 175.580 175.800 0.001 0.000 1.104 16 F CA -1.118 56.882 58.000 0.001 0.000 0.913 16 F CB 1.394 40.394 39.000 0.001 0.000 1.170 16 F HN 0.222 nan 8.300 nan 0.000 0.450 17 L N 2.854 124.167 121.223 0.151 0.000 2.313 17 L HA 0.353 4.694 4.340 0.001 0.000 0.282 17 L C -0.363 176.576 176.870 0.115 0.000 1.092 17 L CA -0.063 54.834 54.840 0.095 0.000 0.831 17 L CB 0.759 42.849 42.059 0.052 0.000 1.159 17 L HN 0.615 nan 8.230 nan 0.000 0.442 18 S N 4.068 119.821 115.700 0.087 0.000 2.448 18 S HA 0.272 4.742 4.470 0.001 0.000 0.320 18 S C -0.291 174.331 174.600 0.037 0.000 1.071 18 S CA -0.704 57.533 58.200 0.062 0.000 1.113 18 S CB 1.201 64.432 63.200 0.052 0.000 0.972 18 S HN 0.421 nan 8.310 nan 0.000 0.465 19 K N 2.967 123.385 120.400 0.030 0.000 2.276 19 K HA 0.365 4.685 4.320 0.001 0.000 0.285 19 K C 0.235 176.842 176.600 0.012 0.000 1.062 19 K CA -0.115 56.184 56.287 0.020 0.000 0.918 19 K CB 0.361 32.872 32.500 0.019 0.000 1.055 19 K HN 0.744 nan 8.250 nan 0.000 0.477 20 T N -0.386 114.174 114.554 0.010 0.000 2.773 20 T HA 0.214 4.564 4.350 0.001 0.000 0.278 20 T C 0.958 175.661 174.700 0.004 0.000 1.011 20 T CA -0.723 61.381 62.100 0.006 0.000 1.014 20 T CB 1.388 70.259 68.868 0.005 0.000 1.293 20 T HN 0.339 nan 8.240 nan 0.000 0.554 21 S N 0.150 115.852 115.700 0.003 0.000 2.399 21 S HA -0.051 4.420 4.470 0.001 0.000 0.231 21 S C 1.812 176.412 174.600 0.000 0.000 1.022 21 S CA 1.565 59.766 58.200 0.001 0.000 0.983 21 S CB -0.752 62.448 63.200 0.001 0.000 0.803 21 S HN 0.775 nan 8.310 nan 0.000 0.480 22 I N -1.892 118.678 120.570 -0.001 0.000 3.860 22 I HA 0.541 4.711 4.170 0.001 0.000 0.319 22 I C 0.790 176.907 176.117 -0.001 0.000 1.279 22 I CA 0.170 61.469 61.300 -0.002 0.000 1.220 22 I CB 0.018 38.015 38.000 -0.006 0.000 1.027 22 I HN 0.172 nan 8.210 nan 0.000 0.428 23 G N 0.197 108.998 108.800 0.002 0.000 2.345 23 G HA2 0.233 4.193 3.960 0.001 0.000 0.285 23 G HA3 0.233 4.193 3.960 0.001 0.000 0.285 23 G C -1.794 173.111 174.900 0.009 0.000 1.297 23 G CA -0.836 44.266 45.100 0.004 0.000 0.875 23 G HN 0.233 nan 8.290 nan 0.000 0.506 24 E N -0.334 119.872 120.200 0.011 0.000 2.199 24 E HA 0.646 4.997 4.350 0.001 0.000 0.269 24 E C -0.235 176.376 176.600 0.019 0.000 0.899 24 E CA -0.734 55.676 56.400 0.017 0.000 0.772 24 E CB 2.477 32.188 29.700 0.020 0.000 1.155 24 E HN 0.716 nan 8.360 nan 0.000 0.408 25 I N -1.604 118.982 120.570 0.025 0.000 2.892 25 I HA 0.567 4.738 4.170 0.001 0.000 0.306 25 I C -0.254 175.888 176.117 0.041 0.000 1.078 25 I CA -1.058 60.258 61.300 0.027 0.000 1.032 25 I CB 2.221 40.235 38.000 0.023 0.000 1.229 25 I HN 0.352 nan 8.210 nan 0.000 0.435 26 T N 1.405 115.982 114.554 0.039 0.000 2.767 26 T HA 0.804 5.155 4.350 0.001 0.000 0.288 26 T C -0.249 174.490 174.700 0.064 0.000 0.963 26 T CA -0.545 61.586 62.100 0.052 0.000 1.019 26 T CB 1.230 70.115 68.868 0.030 0.000 0.923 26 T HN 0.961 nan 8.240 nan 0.000 0.468 27 A N 2.493 125.375 122.820 0.104 0.000 2.356 27 A HA 1.025 5.346 4.320 0.001 0.000 0.310 27 A C 0.458 178.143 177.584 0.168 0.000 1.075 27 A CA -0.176 51.927 52.037 0.109 0.000 0.746 27 A CB 1.218 20.274 19.000 0.092 0.000 1.221 27 A HN 1.873 nan 8.150 nan 0.000 0.443 28 G N 0.630 109.505 108.800 0.124 0.000 2.320 28 G HA2 0.156 4.116 3.960 0.001 0.000 0.274 28 G HA3 0.156 4.116 3.960 0.001 0.000 0.274 28 G C 0.481 175.427 174.900 0.077 0.000 1.324 28 G CA 0.208 45.394 45.100 0.143 0.000 0.957 28 G HN 0.765 nan 8.290 nan 0.000 0.481 29 E N -0.009 120.229 120.200 0.062 0.000 2.097 29 E HA -0.115 4.235 4.350 0.001 0.000 0.196 29 E C 1.684 178.295 176.600 0.019 0.000 1.000 29 E CA 1.672 58.092 56.400 0.034 0.000 0.804 29 E CB -0.114 29.598 29.700 0.020 0.000 0.740 29 E HN 0.376 nan 8.360 nan 0.000 0.454 30 K N -0.791 119.613 120.400 0.007 0.000 2.399 30 K HA 0.216 4.536 4.320 0.001 0.000 0.204 30 K C 0.210 176.815 176.600 0.008 0.000 1.023 30 K CA 0.003 56.291 56.287 0.001 0.000 1.127 30 K CB 1.608 34.099 32.500 -0.015 0.000 0.856 30 K HN 0.096 nan 8.250 nan 0.000 0.514 31 G N 0.370 109.184 108.800 0.023 0.000 3.247 31 G HA2 0.396 4.357 3.960 0.001 0.000 0.199 31 G HA3 0.396 4.357 3.960 0.001 0.000 0.199 31 G C -0.962 173.959 174.900 0.035 0.000 1.172 31 G CA -0.886 44.231 45.100 0.028 0.000 0.844 31 G HN 0.012 nan 8.290 nan 0.000 0.619 32 L N 1.897 123.143 121.223 0.039 0.000 2.499 32 L HA 0.108 4.448 4.340 0.001 0.000 0.273 32 L C 0.905 177.803 176.870 0.047 0.000 1.195 32 L CA -0.400 54.464 54.840 0.038 0.000 0.882 32 L CB 0.368 42.448 42.059 0.036 0.000 1.133 32 L HN 0.480 nan 8.230 nan 0.000 0.483 33 N N 4.919 123.646 118.700 0.045 0.000 2.468 33 N HA 0.029 4.769 4.740 0.001 0.000 0.265 33 N C -1.875 173.665 175.510 0.050 0.000 1.199 33 N CA -1.171 51.908 53.050 0.048 0.000 0.928 33 N CB 1.526 40.042 38.487 0.049 0.000 1.059 33 N HN 0.303 nan 8.380 nan 0.000 0.467 34 P HA -0.142 nan 4.420 nan 0.000 0.216 34 P C 1.628 178.953 177.300 0.041 0.000 1.153 34 P CA 1.344 64.466 63.100 0.036 0.000 0.858 34 P CB 0.206 31.920 31.700 0.023 0.000 0.789 35 M N -1.103 118.519 119.600 0.037 0.000 2.319 35 M HA -0.104 4.377 4.480 0.001 0.000 0.265 35 M C 1.850 178.260 176.300 0.183 0.000 1.068 35 M CA 1.580 56.917 55.300 0.061 0.000 1.118 35 M CB -1.204 31.361 32.600 -0.057 0.000 1.395 35 M HN 0.088 nan 8.290 nan 0.000 0.435 36 E N 0.133 120.411 120.200 0.129 0.000 2.107 36 E HA -0.096 4.254 4.350 0.001 0.000 0.191 36 E C 2.104 178.754 176.600 0.083 0.000 0.982 36 E CA 0.746 57.215 56.400 0.115 0.000 0.809 36 E CB -0.012 29.733 29.700 0.076 0.000 0.756 36 E HN 0.438 nan 8.360 nan 0.000 0.459 37 L N 0.725 121.990 121.223 0.069 0.000 2.131 37 L HA -0.176 4.165 4.340 0.001 0.000 0.210 37 L C 2.487 179.391 176.870 0.057 0.000 1.092 37 L CA 0.308 55.177 54.840 0.049 0.000 0.759 37 L CB -0.250 41.833 42.059 0.039 0.000 0.903 37 L HN 0.216 nan 8.230 nan 0.000 0.435 38 L N -0.100 121.177 121.223 0.089 0.000 2.046 38 L HA -0.190 4.151 4.340 0.001 0.000 0.208 38 L C 2.267 179.192 176.870 0.092 0.000 1.077 38 L CA 1.718 56.620 54.840 0.104 0.000 0.747 38 L CB -0.391 41.766 42.059 0.163 0.000 0.896 38 L HN 0.105 nan 8.230 nan 0.000 0.432 39 L N -1.666 119.614 121.223 0.094 0.000 2.083 39 L HA -0.180 4.160 4.340 0.001 0.000 0.209 39 L C 2.430 179.297 176.870 -0.005 0.000 1.083 39 L CA 0.872 55.718 54.840 0.011 0.000 0.752 39 L CB -0.624 41.414 42.059 -0.035 0.000 0.899 39 L HN 0.130 nan 8.230 nan 0.000 0.433 40 V N -0.874 119.045 119.914 0.008 0.000 2.343 40 V HA -0.253 3.868 4.120 0.001 0.000 0.247 40 V C 2.558 178.650 176.094 -0.002 0.000 1.051 40 V CA 1.947 64.242 62.300 -0.008 0.000 1.036 40 V CB -0.274 31.548 31.823 -0.002 0.000 0.654 40 V HN 0.385 nan 8.190 nan 0.000 0.451 41 S N -0.011 115.698 115.700 0.015 0.000 2.368 41 S HA -0.124 4.347 4.470 0.001 0.000 0.225 41 S C 1.881 176.495 174.600 0.023 0.000 1.030 41 S CA 1.675 59.886 58.200 0.019 0.000 0.999 41 S CB -0.320 62.897 63.200 0.028 0.000 0.844 41 S HN 0.501 nan 8.310 nan 0.000 0.459 42 I N 1.451 122.035 120.570 0.025 0.000 2.142 42 I HA -0.145 4.025 4.170 0.001 0.000 0.240 42 I C 2.764 178.895 176.117 0.023 0.000 1.078 42 I CA 1.280 62.597 61.300 0.029 0.000 1.343 42 I CB -0.948 37.064 38.000 0.021 0.000 1.046 42 I HN 0.380 nan 8.210 nan 0.000 0.405 43 G N 0.525 109.318 108.800 -0.013 0.000 2.418 43 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 43 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 43 G C 1.806 176.702 174.900 -0.007 0.000 1.158 43 G CA 1.182 46.259 45.100 -0.038 0.000 0.771 43 G HN 0.513 nan 8.290 nan 0.000 0.545 44 S N -0.530 115.164 115.700 -0.010 0.000 2.387 44 S HA -0.157 4.314 4.470 0.001 0.000 0.226 44 S C 2.387 176.996 174.600 0.015 0.000 1.026 44 S CA 1.211 59.405 58.200 -0.010 0.000 0.972 44 S CB -0.966 62.221 63.200 -0.022 0.000 0.814 44 S HN 0.395 nan 8.310 nan 0.000 0.477 45 C N 1.539 120.857 119.300 0.032 0.000 2.432 45 C HA -0.024 4.437 4.460 0.001 0.000 0.277 45 C C 3.185 178.220 174.990 0.075 0.000 1.249 45 C CA 1.439 60.487 59.018 0.050 0.000 1.725 45 C CB -1.492 26.282 27.740 0.056 0.000 2.028 45 C HN 0.691 nan 8.230 nan 0.000 0.477 46 S N -0.115 115.645 115.700 0.101 0.000 2.368 46 S HA -0.000 4.470 4.470 0.001 0.000 0.224 46 S C 1.986 176.676 174.600 0.149 0.000 1.029 46 S CA 1.878 60.169 58.200 0.151 0.000 0.988 46 S CB -0.680 62.670 63.200 0.251 0.000 0.838 46 S HN 0.789 nan 8.310 nan 0.000 0.462 47 G N 0.849 109.729 108.800 0.133 0.000 2.442 47 G HA2 -0.147 3.814 3.960 0.001 0.000 0.219 47 G HA3 -0.147 3.814 3.960 0.001 0.000 0.219 47 G C 1.459 176.384 174.900 0.041 0.000 1.141 47 G CA 1.127 46.289 45.100 0.103 0.000 0.763 47 G HN 0.470 nan 8.290 nan 0.000 0.554 48 V N 1.323 121.242 119.914 0.008 0.000 2.343 48 V HA -0.158 3.962 4.120 0.001 0.000 0.247 48 V C 2.580 178.678 176.094 0.007 0.000 1.051 48 V CA 2.145 64.417 62.300 -0.047 0.000 1.036 48 V CB -0.349 31.477 31.823 0.006 0.000 0.654 48 V HN 0.305 nan 8.190 nan 0.000 0.451 49 D N 0.081 120.517 120.400 0.059 0.000 2.097 49 D HA -0.130 4.511 4.640 0.001 0.000 0.195 49 D C 2.214 178.517 176.300 0.005 0.000 0.989 49 D CA 1.383 55.407 54.000 0.042 0.000 0.827 49 D CB -0.393 40.435 40.800 0.047 0.000 0.966 49 D HN 0.328 nan 8.370 nan 0.000 0.456 50 V N 0.771 120.683 119.914 -0.004 0.000 2.343 50 V HA -0.276 3.845 4.120 0.001 0.000 0.247 50 V C 2.247 178.320 176.094 -0.035 0.000 1.051 50 V CA 1.443 63.712 62.300 -0.051 0.000 1.036 50 V CB -0.690 31.101 31.823 -0.054 0.000 0.654 50 V HN 0.175 nan 8.190 nan 0.000 0.451 51 Y N 0.547 120.763 120.300 -0.140 0.000 2.097 51 Y HA -0.288 4.265 4.550 0.005 0.000 0.282 51 Y C 2.797 178.595 175.900 -0.169 0.000 1.152 51 Y CA 2.236 60.223 58.100 -0.188 0.000 1.136 51 Y CB -0.384 37.899 38.460 -0.294 0.000 0.975 51 Y HN 0.334 nan 8.280 nan 0.000 0.498 52 H N -0.148 118.968 119.070 0.077 0.000 2.353 52 H HA -0.151 4.405 4.556 -0.001 0.000 0.300 52 H C 2.454 177.699 175.328 -0.139 0.000 1.090 52 H CA 2.031 58.059 56.048 -0.034 0.000 1.327 52 H CB -0.468 29.280 29.762 -0.023 0.000 1.383 52 H HN 0.434 nan 8.280 nan 0.000 0.508 53 I N 0.367 120.923 120.570 -0.022 0.000 2.202 53 I HA -0.230 3.940 4.170 0.001 0.000 0.242 53 I C 2.467 178.518 176.117 -0.110 0.000 1.091 53 I CA 0.710 61.963 61.300 -0.079 0.000 1.368 53 I CB -0.239 37.707 38.000 -0.089 0.000 1.058 53 I HN 0.100 nan 8.210 nan 0.000 0.410 54 L N 0.718 121.852 121.223 -0.149 0.000 2.079 54 L HA -0.254 4.087 4.340 0.001 0.000 0.210 54 L C 2.641 179.396 176.870 -0.192 0.000 1.081 54 L CA 1.514 56.253 54.840 -0.169 0.000 0.752 54 L CB -0.577 41.366 42.059 -0.194 0.000 0.896 54 L HN 0.266 nan 8.230 nan 0.000 0.433 55 K N 0.788 121.031 120.400 -0.261 0.000 2.025 55 K HA -0.242 4.079 4.320 0.001 0.000 0.207 55 K C 2.248 178.772 176.600 -0.126 0.000 1.049 55 K CA 1.503 57.647 56.287 -0.239 0.000 0.933 55 K CB -0.006 32.315 32.500 -0.297 0.000 0.714 55 K HN 0.069 nan 8.250 nan 0.000 0.438 56 K N 0.867 121.210 120.400 -0.095 0.000 2.147 56 K HA -0.114 4.206 4.320 0.001 0.000 0.205 56 K C 1.055 177.619 176.600 -0.060 0.000 1.049 56 K CA 1.367 57.615 56.287 -0.065 0.000 0.936 56 K CB 0.145 32.610 32.500 -0.058 0.000 0.722 56 K HN 0.053 nan 8.250 nan 0.000 0.446 57 K N 0.742 121.100 120.400 -0.069 0.000 2.504 57 K HA 0.078 4.399 4.320 0.001 0.000 0.199 57 K C -0.422 176.149 176.600 -0.049 0.000 1.028 57 K CA -0.057 56.198 56.287 -0.054 0.000 1.164 57 K CB 0.386 32.852 32.500 -0.057 0.000 0.877 57 K HN 0.106 nan 8.250 nan 0.000 0.508 58 R N 0.050 120.514 120.500 -0.059 0.000 3.770 58 R HA -0.146 4.194 4.340 0.001 0.000 0.305 58 R C -0.630 175.634 176.300 -0.060 0.000 1.184 58 R CA 0.727 56.796 56.100 -0.053 0.000 0.823 58 R CB -2.431 27.853 30.300 -0.028 0.000 1.285 58 R HN 0.317 nan 8.270 nan 0.000 0.499 59 Q N 1.087 120.834 119.800 -0.087 0.000 2.259 59 Q HA 0.278 4.619 4.340 0.001 0.000 0.246 59 Q C 0.170 176.090 176.000 -0.133 0.000 0.920 59 Q CA -0.046 55.697 55.803 -0.100 0.000 0.895 59 Q CB 0.844 29.518 28.738 -0.106 0.000 1.220 59 Q HN 0.204 nan 8.270 nan 0.000 0.439 60 E N 1.212 121.320 120.200 -0.154 0.000 1.993 60 E HA 0.274 4.624 4.350 0.001 0.000 0.271 60 E C -0.790 175.701 176.600 -0.182 0.000 1.008 60 E CA -0.299 56.005 56.400 -0.160 0.000 0.814 60 E CB 0.974 30.575 29.700 -0.166 0.000 1.098 60 E HN 0.169 nan 8.360 nan 0.000 0.407 61 V N 4.206 124.029 119.914 -0.152 0.000 2.406 61 V HA 0.067 4.188 4.120 0.001 0.000 0.272 61 V C 1.227 177.277 176.094 -0.073 0.000 1.043 61 V CA -0.125 62.103 62.300 -0.121 0.000 0.915 61 V CB 1.368 33.118 31.823 -0.122 0.000 0.988 61 V HN 0.648 nan 8.190 nan 0.000 0.466 62 K N 2.640 122.997 120.400 -0.073 0.000 2.202 62 K HA 0.119 4.439 4.320 0.001 0.000 0.201 62 K C 0.119 176.713 176.600 -0.011 0.000 1.051 62 K CA 0.673 56.933 56.287 -0.045 0.000 0.977 62 K CB 0.460 32.922 32.500 -0.062 0.000 0.792 62 K HN 0.770 nan 8.250 nan 0.000 0.469 63 D N -0.900 119.497 120.400 -0.005 0.000 2.648 63 D HA 0.348 4.989 4.640 0.001 0.000 0.244 63 D C -1.737 174.579 176.300 0.027 0.000 1.244 63 D CA -0.524 53.485 54.000 0.015 0.000 0.772 63 D CB 1.514 42.321 40.800 0.011 0.000 1.379 63 D HN 0.048 nan 8.370 nan 0.000 0.428 64 I N 1.953 122.542 120.570 0.032 0.000 2.512 64 I HA 0.336 4.507 4.170 0.001 0.000 0.287 64 I C -0.446 175.665 176.117 -0.011 0.000 1.069 64 I CA -0.664 60.662 61.300 0.043 0.000 1.056 64 I CB 1.843 39.888 38.000 0.076 0.000 1.229 64 I HN 0.031 nan 8.210 nan 0.000 0.429 65 K N 7.208 127.593 120.400 -0.026 0.000 2.292 65 K HA 0.733 5.054 4.320 0.001 0.000 0.257 65 K C -1.106 175.297 176.600 -0.329 0.000 0.940 65 K CA -0.621 55.537 56.287 -0.215 0.000 0.811 65 K CB 2.724 35.131 32.500 -0.154 0.000 1.120 65 K HN 0.461 nan 8.250 nan 0.000 0.428 66 I N 3.297 123.531 120.570 -0.560 0.000 2.466 66 I HA 0.358 4.529 4.170 0.001 0.000 0.289 66 I C -1.075 174.622 176.117 -0.699 0.000 1.026 66 I CA -0.829 60.169 61.300 -0.504 0.000 1.078 66 I CB 1.061 38.856 38.000 -0.341 0.000 1.249 66 I HN 0.393 nan 8.210 nan 0.000 0.429 67 F N 6.661 126.522 119.950 -0.149 0.000 2.426 67 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 67 F C -0.439 175.275 175.800 -0.143 0.000 1.124 67 F CA -0.676 57.257 58.000 -0.112 0.000 1.008 67 F CB 1.366 40.322 39.000 -0.074 0.000 1.139 67 F HN 0.141 nan 8.300 nan 0.000 0.452 68 L N 3.890 125.114 121.223 0.002 0.000 2.341 68 L HA 0.561 4.901 4.340 0.001 0.000 0.278 68 L C -0.473 176.363 176.870 -0.057 0.000 1.005 68 L CA -0.580 54.222 54.840 -0.064 0.000 0.818 68 L CB 1.992 43.981 42.059 -0.116 0.000 1.259 68 L HN 0.503 nan 8.230 nan 0.000 0.418 69 K N 1.606 121.952 120.400 -0.090 0.000 2.507 69 K HA 0.777 5.097 4.320 0.001 0.000 0.252 69 K C -0.796 175.690 176.600 -0.189 0.000 0.943 69 K CA -0.489 55.741 56.287 -0.096 0.000 0.808 69 K CB 1.826 34.299 32.500 -0.045 0.000 1.142 69 K HN 0.755 nan 8.250 nan 0.000 0.426 70 G N 3.410 112.046 108.800 -0.274 0.000 2.461 70 G HA2 0.396 4.357 3.960 0.001 0.000 0.323 70 G HA3 0.396 4.357 3.960 0.001 0.000 0.323 70 G C -1.277 173.620 174.900 -0.006 0.000 1.229 70 G CA -0.663 44.161 45.100 -0.459 0.000 0.941 70 G HN 0.502 nan 8.290 nan 0.000 0.477 71 K N 2.037 122.501 120.400 0.107 0.000 2.307 71 K HA 0.366 4.686 4.320 0.001 0.000 0.263 71 K C -0.038 176.703 176.600 0.235 0.000 0.973 71 K CA -0.548 55.831 56.287 0.153 0.000 0.846 71 K CB 2.328 34.871 32.500 0.070 0.000 1.100 71 K HN 0.451 nan 8.250 nan 0.000 0.438 72 R N 1.785 122.394 120.500 0.181 0.000 2.457 72 R HA 0.286 4.627 4.340 0.001 0.000 0.284 72 R C 0.171 176.481 176.300 0.017 0.000 1.024 72 R CA -0.873 55.272 56.100 0.075 0.000 1.025 72 R CB 1.216 31.502 30.300 -0.023 0.000 1.063 72 R HN 0.476 nan 8.270 nan 0.000 0.493 73 R N 1.185 121.678 120.500 -0.012 0.000 2.738 73 R HA -0.065 4.275 4.340 0.001 0.000 0.268 73 R C 0.185 176.446 176.300 -0.064 0.000 1.062 73 R CA 0.315 56.399 56.100 -0.027 0.000 1.158 73 R CB 0.580 30.862 30.300 -0.030 0.000 1.046 73 R HN 0.684 nan 8.270 nan 0.000 0.493 74 E N 1.178 121.339 120.200 -0.065 0.000 2.442 74 E HA -0.002 4.349 4.350 0.001 0.000 0.195 74 E C -0.233 176.273 176.600 -0.157 0.000 1.030 74 E CA 0.652 56.995 56.400 -0.094 0.000 0.869 74 E CB 0.432 30.098 29.700 -0.057 0.000 0.857 74 E HN 0.382 nan 8.360 nan 0.000 0.505 75 K N 0.204 120.519 120.400 -0.142 0.000 2.208 75 K HA 0.358 4.678 4.320 0.001 0.000 0.247 75 K C -0.916 175.572 176.600 -0.185 0.000 0.953 75 K CA -0.684 55.503 56.287 -0.166 0.000 0.837 75 K CB 1.358 33.825 32.500 -0.055 0.000 1.131 75 K HN -0.001 nan 8.250 nan 0.000 0.431 76 H N 1.801 120.863 119.070 -0.013 0.000 2.764 76 H HA 0.092 4.649 4.556 0.001 0.000 0.341 76 H C -1.829 173.489 175.328 -0.016 0.000 1.072 76 H CA -1.042 54.995 56.048 -0.018 0.000 1.444 76 H CB 0.005 29.758 29.762 -0.015 0.000 1.458 76 H HN 0.327 nan 8.280 nan 0.000 0.572 77 P HA 0.102 nan 4.420 nan 0.000 0.280 77 P C -0.790 176.509 177.300 -0.002 0.000 1.244 77 P CA -0.683 62.468 63.100 0.084 0.000 0.784 77 P CB 1.109 32.832 31.700 0.038 0.000 0.913 78 K N 3.411 123.789 120.400 -0.037 0.000 2.737 78 K HA 0.176 4.496 4.320 0.001 0.000 0.251 78 K C 0.962 177.475 176.600 -0.145 0.000 1.280 78 K CA -0.257 55.965 56.287 -0.109 0.000 1.219 78 K CB -0.704 31.711 32.500 -0.141 0.000 1.587 78 K HN 0.541 nan 8.250 nan 0.000 0.279 79 I N -2.300 118.205 120.570 -0.109 0.000 3.194 79 I HA 0.047 4.218 4.170 0.001 0.000 0.283 79 I C -0.160 175.890 176.117 -0.112 0.000 1.199 79 I CA -0.638 60.580 61.300 -0.138 0.000 1.328 79 I CB 0.240 38.217 38.000 -0.039 0.000 1.404 79 I HN 0.064 nan 8.210 nan 0.000 0.618 80 Y N 2.421 122.727 120.300 0.009 0.000 2.480 80 Y HA 0.148 4.699 4.550 0.002 0.000 0.341 80 Y C 1.311 177.216 175.900 0.008 0.000 1.031 80 Y CA -0.166 57.939 58.100 0.008 0.000 1.295 80 Y CB 0.300 38.767 38.460 0.012 0.000 1.162 80 Y HN 0.581 nan 8.280 nan 0.000 0.523 81 E N 2.008 122.307 120.200 0.164 0.000 2.299 81 E HA -0.077 4.273 4.350 0.001 0.000 0.193 81 E C 0.173 176.824 176.600 0.085 0.000 0.998 81 E CA 0.522 56.978 56.400 0.094 0.000 0.851 81 E CB 0.612 30.348 29.700 0.060 0.000 0.795 81 E HN 0.655 nan 8.360 nan 0.000 0.492 82 E N 0.585 120.843 120.200 0.096 0.000 2.343 82 E HA 0.388 4.738 4.350 0.001 0.000 0.278 82 E C -1.562 175.033 176.600 -0.009 0.000 0.910 82 E CA -0.388 56.038 56.400 0.044 0.000 0.757 82 E CB 1.661 31.378 29.700 0.028 0.000 1.218 82 E HN -0.080 nan 8.360 nan 0.000 0.435 83 I N 3.272 123.818 120.570 -0.039 0.000 2.478 83 I HA 0.280 4.451 4.170 0.001 0.000 0.287 83 I C -0.682 175.396 176.117 -0.064 0.000 1.042 83 I CA -0.624 60.603 61.300 -0.121 0.000 1.067 83 I CB 2.012 39.932 38.000 -0.134 0.000 1.233 83 I HN 0.460 nan 8.210 nan 0.000 0.431 84 E N 7.014 127.170 120.200 -0.074 0.000 2.175 84 E HA 0.624 4.975 4.350 0.001 0.000 0.278 84 E C -0.985 175.590 176.600 -0.042 0.000 0.969 84 E CA -0.592 55.788 56.400 -0.033 0.000 0.796 84 E CB 2.612 32.296 29.700 -0.027 0.000 1.104 84 E HN 0.432 nan 8.360 nan 0.000 0.395 85 I N 2.912 123.471 120.570 -0.018 0.000 2.466 85 I HA 0.307 4.477 4.170 0.001 0.000 0.289 85 I C -0.429 175.656 176.117 -0.053 0.000 1.026 85 I CA -0.715 60.530 61.300 -0.092 0.000 1.078 85 I CB 1.739 39.659 38.000 -0.134 0.000 1.249 85 I HN 0.243 nan 8.210 nan 0.000 0.429 86 K N 6.478 126.838 120.400 -0.068 0.000 2.413 86 K HA 0.493 4.813 4.320 0.001 0.000 0.257 86 K C -1.786 174.844 176.600 0.050 0.000 0.946 86 K CA -0.539 55.802 56.287 0.090 0.000 0.823 86 K CB 1.249 33.845 32.500 0.160 0.000 1.109 86 K HN 0.413 nan 8.250 nan 0.000 0.427 87 Y N 2.284 122.735 120.300 0.251 0.000 2.328 87 Y HA 0.367 4.922 4.550 0.007 0.000 0.337 87 Y C -0.251 175.792 175.900 0.239 0.000 1.008 87 Y CA -0.905 57.319 58.100 0.208 0.000 1.129 87 Y CB 1.886 40.460 38.460 0.191 0.000 1.185 87 Y HN 0.107 nan 8.280 nan 0.000 0.476 88 V N 3.588 123.697 119.914 0.325 0.000 2.376 88 V HA 0.672 4.792 4.120 0.001 0.000 0.287 88 V C -0.272 175.937 176.094 0.190 0.000 1.015 88 V CA -0.932 61.530 62.300 0.271 0.000 0.834 88 V CB 1.216 33.221 31.823 0.302 0.000 1.001 88 V HN 0.874 nan 8.190 nan 0.000 0.428 89 A N 5.125 128.045 122.820 0.166 0.000 2.290 89 A HA 0.841 5.161 4.320 0.001 0.000 0.310 89 A C -0.580 177.042 177.584 0.063 0.000 1.202 89 A CA -0.460 51.633 52.037 0.093 0.000 0.837 89 A CB 1.182 20.222 19.000 0.066 0.000 1.139 89 A HN 0.669 nan 8.150 nan 0.000 0.509 90 V N 2.343 122.269 119.914 0.020 0.000 2.448 90 V HA 0.844 4.965 4.120 0.001 0.000 0.295 90 V C 0.732 176.769 176.094 -0.095 0.000 1.025 90 V CA 0.725 63.017 62.300 -0.013 0.000 0.859 90 V CB 0.634 32.462 31.823 0.009 0.000 0.988 90 V HN 1.856 nan 8.190 nan 0.000 0.431 91 G N 4.593 113.278 108.800 -0.191 0.000 2.278 91 G HA2 0.004 3.964 3.960 0.001 0.000 0.265 91 G HA3 0.004 3.964 3.960 0.001 0.000 0.265 91 G C -0.869 173.597 174.900 -0.724 0.000 1.329 91 G CA -0.922 43.972 45.100 -0.342 0.000 1.017 91 G HN 0.524 nan 8.290 nan 0.000 0.472 92 K N 0.716 120.619 120.400 -0.829 0.000 2.222 92 K HA 0.509 4.829 4.320 0.001 0.000 0.243 92 K C -0.530 175.611 176.600 -0.765 0.000 1.160 92 K CA -0.090 55.315 56.287 -1.469 0.000 1.090 92 K CB 0.914 32.927 32.500 -0.811 0.000 1.694 92 K HN 0.345 nan 8.250 nan 0.000 0.361 93 V N 1.988 121.593 119.914 -0.515 0.000 2.487 93 V HA 0.174 4.295 4.120 0.001 0.000 0.298 93 V C -0.052 176.179 176.094 0.227 0.000 1.028 93 V CA -1.051 61.208 62.300 -0.070 0.000 0.860 93 V CB 1.747 33.535 31.823 -0.058 0.000 0.991 93 V HN 0.521 nan 8.190 nan 0.000 0.427 94 E N 2.866 123.205 120.200 0.232 0.000 2.313 94 E HA 0.153 4.503 4.350 0.001 0.000 0.276 94 E C 0.749 177.445 176.600 0.159 0.000 1.031 94 E CA -0.336 56.211 56.400 0.245 0.000 0.857 94 E CB 1.402 31.206 29.700 0.173 0.000 1.040 94 E HN 0.676 nan 8.360 nan 0.000 0.408 95 E N 4.103 124.411 120.200 0.180 0.000 2.130 95 E HA -0.277 4.074 4.350 0.001 0.000 0.196 95 E C 1.524 178.203 176.600 0.132 0.000 0.998 95 E CA 1.653 58.169 56.400 0.194 0.000 0.806 95 E CB 0.144 29.975 29.700 0.219 0.000 0.738 95 E HN 0.562 nan 8.360 nan 0.000 0.459 96 K N -0.208 120.247 120.400 0.091 0.000 2.097 96 K HA -0.023 4.297 4.320 0.001 0.000 0.206 96 K C 2.154 178.737 176.600 -0.029 0.000 1.049 96 K CA 1.366 57.677 56.287 0.040 0.000 0.933 96 K CB -0.303 32.221 32.500 0.039 0.000 0.717 96 K HN 0.046 nan 8.250 nan 0.000 0.442 97 A N 1.655 124.464 122.820 -0.018 0.000 1.897 97 A HA -0.055 4.266 4.320 0.001 0.000 0.215 97 A C 2.175 179.682 177.584 -0.130 0.000 1.181 97 A CA 1.101 53.103 52.037 -0.059 0.000 0.620 97 A CB -0.538 18.443 19.000 -0.030 0.000 0.821 97 A HN 0.327 nan 8.150 nan 0.000 0.443 98 L N 0.306 121.454 121.223 -0.126 0.000 2.056 98 L HA -0.133 4.207 4.340 0.001 0.000 0.207 98 L C 2.277 178.831 176.870 -0.526 0.000 1.078 98 L CA 2.697 57.401 54.840 -0.227 0.000 0.749 98 L CB -0.660 41.347 42.059 -0.086 0.000 0.901 98 L HN 0.623 nan 8.230 nan 0.000 0.433 99 E N -1.013 118.821 120.200 -0.610 0.000 2.085 99 E HA -0.289 4.061 4.350 0.001 0.000 0.194 99 E C 2.093 178.318 176.600 -0.625 0.000 0.994 99 E CA 1.580 57.383 56.400 -0.995 0.000 0.801 99 E CB -0.177 29.263 29.700 -0.433 0.000 0.743 99 E HN 0.690 nan 8.360 nan 0.000 0.453 100 Q N -0.153 119.446 119.800 -0.336 0.000 2.084 100 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 100 Q C 2.225 178.092 176.000 -0.222 0.000 0.978 100 Q CA 1.309 56.981 55.803 -0.219 0.000 0.844 100 Q CB -0.137 28.526 28.738 -0.125 0.000 0.898 100 Q HN 0.385 nan 8.270 nan 0.000 0.426 101 A N 0.293 122.960 122.820 -0.255 0.000 1.898 101 A HA -0.124 4.196 4.320 0.001 0.000 0.216 101 A C 2.312 179.717 177.584 -0.299 0.000 1.181 101 A CA 1.242 53.145 52.037 -0.223 0.000 0.620 101 A CB -0.609 18.262 19.000 -0.214 0.000 0.819 101 A HN 0.206 nan 8.150 nan 0.000 0.442 102 V N 0.163 119.778 119.914 -0.498 0.000 2.358 102 V HA -0.247 3.873 4.120 0.001 0.000 0.246 102 V C 2.439 178.311 176.094 -0.370 0.000 1.047 102 V CA 2.296 64.224 62.300 -0.620 0.000 1.035 102 V CB -0.626 30.666 31.823 -0.885 0.000 0.658 102 V HN 0.534 nan 8.190 nan 0.000 0.452 103 K N -0.235 119.960 120.400 -0.342 0.000 2.057 103 K HA -0.052 4.269 4.320 0.001 0.000 0.206 103 K C 2.137 178.684 176.600 -0.090 0.000 1.050 103 K CA 1.186 57.366 56.287 -0.178 0.000 0.935 103 K CB -0.271 32.131 32.500 -0.164 0.000 0.715 103 K HN 0.334 nan 8.250 nan 0.000 0.439 104 L N 0.653 121.837 121.223 -0.066 0.000 2.083 104 L HA -0.205 4.136 4.340 0.001 0.000 0.209 104 L C 2.714 179.656 176.870 0.120 0.000 1.083 104 L CA 1.002 55.868 54.840 0.043 0.000 0.752 104 L CB -0.412 41.736 42.059 0.148 0.000 0.899 104 L HN 0.222 nan 8.230 nan 0.000 0.433 105 S N -0.451 115.295 115.700 0.077 0.000 2.338 105 S HA -0.193 4.277 4.470 0.001 0.000 0.218 105 S C 2.118 176.762 174.600 0.074 0.000 1.032 105 S CA 2.031 60.298 58.200 0.112 0.000 0.999 105 S CB -0.335 62.877 63.200 0.020 0.000 0.905 105 S HN 0.612 nan 8.310 nan 0.000 0.439 106 T N -0.813 113.758 114.554 0.029 0.000 2.915 106 T HA 0.076 4.427 4.350 0.001 0.000 0.269 106 T C 1.403 176.119 174.700 0.028 0.000 1.071 106 T CA 1.326 63.458 62.100 0.053 0.000 1.132 106 T CB -0.384 68.529 68.868 0.075 0.000 0.878 106 T HN 0.576 nan 8.240 nan 0.000 0.479 107 E N 0.048 120.245 120.200 -0.005 0.000 2.460 107 E HA 0.230 4.581 4.350 0.001 0.000 0.200 107 E C 1.875 178.428 176.600 -0.079 0.000 1.011 107 E CA 0.141 56.524 56.400 -0.029 0.000 0.912 107 E CB 0.374 30.055 29.700 -0.032 0.000 0.953 107 E HN 0.552 nan 8.360 nan 0.000 0.494 108 K N -0.950 119.374 120.400 -0.126 0.000 2.770 108 K HA 0.069 4.390 4.320 0.001 0.000 0.195 108 K C 0.935 177.343 176.600 -0.320 0.000 1.515 108 K CA 0.064 56.180 56.287 -0.286 0.000 1.199 108 K CB 0.300 32.496 32.500 -0.506 0.000 1.681 108 K HN -0.073 nan 8.250 nan 0.000 0.586 109 Y N 0.903 121.203 120.300 0.000 0.000 2.436 109 Y HA 0.192 4.739 4.550 -0.006 0.000 0.288 109 Y C 1.045 176.958 175.900 0.020 0.000 1.112 109 Y CA -0.112 57.994 58.100 0.009 0.000 1.220 109 Y CB 0.061 38.527 38.460 0.011 0.000 1.073 109 Y HN 0.054 nan 8.280 nan 0.000 0.552 110 C N 1.664 121.064 119.300 0.167 0.000 2.667 110 C HA 0.089 4.550 4.460 0.001 0.000 0.385 110 C C 1.871 176.911 174.990 0.083 0.000 1.299 110 C CA 0.126 59.216 59.018 0.120 0.000 1.554 110 C CB -1.492 26.314 27.740 0.110 0.000 2.275 110 C HN 0.504 nan 8.230 nan 0.000 0.588 111 S N 3.420 119.167 115.700 0.079 0.000 2.355 111 S HA -0.131 4.339 4.470 0.001 0.000 0.222 111 S C 1.917 176.546 174.600 0.048 0.000 1.031 111 S CA 1.561 59.795 58.200 0.056 0.000 0.993 111 S CB -0.113 63.118 63.200 0.053 0.000 0.859 111 S HN 0.805 nan 8.310 nan 0.000 0.453 112 V N 1.929 121.874 119.914 0.052 0.000 2.295 112 V HA -0.142 3.979 4.120 0.001 0.000 0.246 112 V C 2.278 178.403 176.094 0.052 0.000 1.049 112 V CA 1.567 63.896 62.300 0.048 0.000 1.024 112 V CB -0.690 31.162 31.823 0.047 0.000 0.648 112 V HN 0.347 nan 8.190 nan 0.000 0.447 113 L N 0.890 122.148 121.223 0.059 0.000 2.083 113 L HA -0.080 4.261 4.340 0.001 0.000 0.209 113 L C 2.434 179.335 176.870 0.052 0.000 1.083 113 L CA 2.246 57.123 54.840 0.061 0.000 0.752 113 L CB -0.938 41.167 42.059 0.077 0.000 0.899 113 L HN 0.237 nan 8.230 nan 0.000 0.433 114 A N -0.948 121.900 122.820 0.046 0.000 1.972 114 A HA -0.225 4.095 4.320 0.001 0.000 0.219 114 A C 2.252 179.855 177.584 0.031 0.000 1.169 114 A CA 2.053 54.110 52.037 0.033 0.000 0.635 114 A CB -0.545 18.470 19.000 0.024 0.000 0.810 114 A HN 0.543 nan 8.150 nan 0.000 0.446 115 M N -0.484 119.136 119.600 0.034 0.000 2.319 115 M HA -0.072 4.409 4.480 0.001 0.000 0.265 115 M C 1.851 178.172 176.300 0.036 0.000 1.068 115 M CA 1.535 56.853 55.300 0.031 0.000 1.118 115 M CB -0.034 32.584 32.600 0.030 0.000 1.395 115 M HN 0.451 nan 8.290 nan 0.000 0.435 116 V N -4.098 115.844 119.914 0.046 0.000 3.644 116 V HA 0.101 4.221 4.120 0.001 0.000 0.267 116 V C 1.777 177.904 176.094 0.055 0.000 1.277 116 V CA 0.352 62.685 62.300 0.056 0.000 1.096 116 V CB -0.531 31.339 31.823 0.077 0.000 0.828 116 V HN 0.251 nan 8.190 nan 0.000 0.446 117 K N 1.399 121.829 120.400 0.048 0.000 2.089 117 K HA -0.115 4.206 4.320 0.001 0.000 0.210 117 K C -0.447 176.178 176.600 0.040 0.000 1.048 117 K CA 2.474 58.788 56.287 0.045 0.000 0.926 117 K CB -1.090 31.434 32.500 0.040 0.000 0.714 117 K HN 0.493 nan 8.250 nan 0.000 0.448 118 P HA 0.012 nan 4.420 nan 0.000 0.242 118 P C -0.084 177.235 177.300 0.031 0.000 1.197 118 P CA 0.931 64.049 63.100 0.029 0.000 0.765 118 P CB 0.536 32.250 31.700 0.023 0.000 0.936 119 S N -2.747 112.977 115.700 0.039 0.000 2.666 119 S HA 0.168 4.638 4.470 0.001 0.000 0.239 119 S C 0.496 175.128 174.600 0.052 0.000 1.031 119 S CA -0.039 58.186 58.200 0.041 0.000 1.015 119 S CB 0.475 63.699 63.200 0.040 0.000 0.981 119 S HN 0.105 nan 8.310 nan 0.000 0.547 120 T N 1.654 116.242 114.554 0.056 0.000 2.843 120 T HA 0.421 4.771 4.350 0.001 0.000 0.302 120 T C -1.983 172.748 174.700 0.051 0.000 1.232 120 T CA -0.661 61.478 62.100 0.065 0.000 1.009 120 T CB 1.398 70.322 68.868 0.093 0.000 1.254 120 T HN 0.072 nan 8.240 nan 0.000 0.504 121 N N 2.596 121.325 118.700 0.048 0.000 2.414 121 N HA 0.419 5.159 4.740 0.001 0.000 0.256 121 N C -1.138 174.394 175.510 0.036 0.000 1.029 121 N CA -0.504 52.569 53.050 0.039 0.000 0.948 121 N CB 0.505 39.011 38.487 0.032 0.000 1.102 121 N HN 0.450 nan 8.380 nan 0.000 0.496 122 L N 3.563 124.811 121.223 0.041 0.000 2.275 122 L HA 0.476 4.817 4.340 0.001 0.000 0.288 122 L C -0.516 176.386 176.870 0.053 0.000 1.046 122 L CA -0.057 54.810 54.840 0.046 0.000 0.805 122 L CB 0.570 42.665 42.059 0.060 0.000 1.193 122 L HN 0.472 nan 8.230 nan 0.000 0.426 123 K N 7.214 127.642 120.400 0.048 0.000 2.507 123 K HA 0.504 4.824 4.320 0.001 0.000 0.253 123 K C -1.168 175.482 176.600 0.083 0.000 0.969 123 K CA -0.382 55.936 56.287 0.052 0.000 0.908 123 K CB 1.507 34.021 32.500 0.023 0.000 1.127 123 K HN 0.535 nan 8.250 nan 0.000 0.437 124 I N 2.036 122.689 120.570 0.138 0.000 2.412 124 I HA 0.270 4.441 4.170 0.001 0.000 0.296 124 I C 0.188 176.440 176.117 0.225 0.000 0.987 124 I CA -0.439 61.010 61.300 0.248 0.000 1.180 124 I CB 1.885 40.102 38.000 0.361 0.000 1.340 124 I HN 0.614 nan 8.210 nan 0.000 0.455 125 S N 4.330 120.192 115.700 0.271 0.000 2.607 125 S HA 0.814 5.285 4.470 0.001 0.000 0.273 125 S C -1.552 173.257 174.600 0.348 0.000 1.148 125 S CA -0.788 57.440 58.200 0.046 0.000 0.833 125 S CB 2.046 65.205 63.200 -0.068 0.000 1.130 125 S HN 0.765 nan 8.310 nan 0.000 0.470 126 W N 0.098 121.495 121.300 0.162 0.000 3.066 126 W HA 0.844 5.508 4.660 0.006 0.000 0.330 126 W C -1.489 175.104 176.519 0.123 0.000 1.253 126 W CA -0.655 56.800 57.345 0.185 0.000 1.187 126 W CB 0.407 29.962 29.460 0.159 0.000 1.434 126 W HN 1.099 nan 8.180 nan 0.000 0.572 127 E N 0.039 120.459 120.200 0.366 0.000 2.388 127 E HA 0.612 4.962 4.350 0.001 0.000 0.280 127 E C -2.210 174.541 176.600 0.252 0.000 1.019 127 E CA -1.122 55.420 56.400 0.236 0.000 0.806 127 E CB 2.223 31.992 29.700 0.115 0.000 1.246 127 E HN 0.420 nan 8.360 nan 0.000 0.443 128 V N 1.574 121.618 119.914 0.218 0.000 2.581 128 V HA 0.478 4.598 4.120 0.001 0.000 0.303 128 V C -0.490 175.711 176.094 0.178 0.000 1.041 128 V CA -0.878 61.540 62.300 0.197 0.000 0.907 128 V CB 1.832 33.790 31.823 0.226 0.000 0.994 128 V HN 0.547 nan 8.190 nan 0.000 0.442 129 K N 3.769 124.260 120.400 0.151 0.000 2.464 129 K HA 0.213 4.533 4.320 0.001 0.000 0.252 129 K C -0.766 175.923 176.600 0.147 0.000 1.000 129 K CA -0.359 56.014 56.287 0.143 0.000 0.951 129 K CB 1.362 33.923 32.500 0.101 0.000 1.183 129 K HN 0.792 nan 8.250 nan 0.000 0.445 130 W N 4.798 126.121 121.300 0.039 0.000 2.446 130 W HA 0.083 4.739 4.660 -0.006 0.000 0.316 130 W C -0.612 175.923 176.519 0.026 0.000 1.376 130 W CA 0.537 57.900 57.345 0.030 0.000 1.300 130 W CB 0.412 29.887 29.460 0.026 0.000 1.351 130 W HN 0.531 nan 8.180 nan 0.000 0.530 131 E N 3.779 123.818 120.200 -0.269 0.000 2.356 131 E HA 0.218 4.568 4.350 0.001 0.000 0.275 131 E C -0.795 175.673 176.600 -0.220 0.000 0.904 131 E CA -0.760 55.565 56.400 -0.125 0.000 0.757 131 E CB 2.927 32.590 29.700 -0.061 0.000 1.232 131 E HN 0.399 nan 8.360 nan 0.000 0.442 132 E N 0.000 120.157 120.200 -0.072 0.000 2.725 132 E HA 0.000 4.351 4.350 0.001 0.000 0.291 132 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 132 E CB 0.000 29.714 29.700 0.023 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440