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 1kc8_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.179 121.346 120.200 -0.055 0.000 2.392 2 E HA 0.422 4.772 4.350 -0.000 0.000 0.264 2 E C -0.253 176.313 176.600 -0.057 0.000 1.024 2 E CA -0.159 56.206 56.400 -0.060 0.000 0.903 2 E CB 1.182 30.830 29.700 -0.087 0.000 0.963 2 E HN 0.576 nan 8.360 nan 0.000 0.432 3 A N 4.028 126.826 122.820 -0.037 0.000 2.565 3 A HA -0.082 4.238 4.320 -0.000 0.000 0.237 3 A C 1.032 178.592 177.584 -0.039 0.000 1.053 3 A CA 0.187 52.208 52.037 -0.027 0.000 0.755 3 A CB 0.179 19.169 19.000 -0.016 0.000 0.980 3 A HN 0.815 nan 8.150 nan 0.000 0.506 4 L N 2.370 123.576 121.223 -0.029 0.000 2.217 4 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 4 L C 1.923 178.783 176.870 -0.017 0.000 1.107 4 L CA 1.200 56.022 54.840 -0.031 0.000 0.783 4 L CB -0.334 41.719 42.059 -0.010 0.000 0.919 4 L HN 1.233 nan 8.230 nan 0.000 0.442 5 G N 0.067 108.862 108.800 -0.009 0.000 2.160 5 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.244 5 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.244 5 G C 0.061 174.965 174.900 0.006 0.000 1.022 5 G CA 0.220 45.318 45.100 -0.003 0.000 0.741 5 G HN 0.703 nan 8.290 nan 0.000 0.508 6 A N -0.920 121.906 122.820 0.011 0.000 2.594 6 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 6 A C -1.068 176.530 177.584 0.022 0.000 1.056 6 A CA -0.369 51.680 52.037 0.020 0.000 0.693 6 A CB 1.137 20.156 19.000 0.031 0.000 1.278 6 A HN 0.157 nan 8.150 nan 0.000 0.408 7 D N 0.921 121.335 120.400 0.024 0.000 2.210 7 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 7 D C -0.708 175.611 176.300 0.031 0.000 1.078 7 D CA 0.257 54.272 54.000 0.025 0.000 0.875 7 D CB 1.929 42.742 40.800 0.021 0.000 1.175 7 D HN 0.261 nan 8.370 nan 0.000 0.440 8 V N 1.920 121.853 119.914 0.032 0.000 2.680 8 V HA 0.322 4.442 4.120 -0.000 0.000 0.309 8 V C 0.260 176.371 176.094 0.029 0.000 1.052 8 V CA -0.668 61.653 62.300 0.034 0.000 0.908 8 V CB 2.229 34.072 31.823 0.034 0.000 1.001 8 V HN 0.481 nan 8.190 nan 0.000 0.431 9 T N 3.506 118.077 114.554 0.029 0.000 2.874 9 T HA 0.304 4.654 4.350 -0.000 0.000 0.321 9 T C -0.182 174.527 174.700 0.015 0.000 1.075 9 T CA -0.350 61.763 62.100 0.022 0.000 0.966 9 T CB 0.620 69.502 68.868 0.023 0.000 1.001 9 T HN 0.690 nan 8.240 nan 0.000 0.476 10 Q N 1.474 121.276 119.800 0.003 0.000 2.308 10 Q HA 0.244 4.584 4.340 -0.000 0.000 0.313 10 Q C 1.339 177.334 176.000 -0.009 0.000 1.075 10 Q CA 0.471 56.265 55.803 -0.015 0.000 0.995 10 Q CB 0.240 28.949 28.738 -0.049 0.000 1.107 10 Q HN 0.816 nan 8.270 nan 0.000 0.380 11 G N 2.687 111.483 108.800 -0.006 0.000 3.277 11 G HA2 0.331 4.291 3.960 -0.000 0.000 0.243 11 G HA3 0.331 4.291 3.960 -0.000 0.000 0.243 11 G C -0.211 174.686 174.900 -0.006 0.000 1.107 11 G CA -0.134 44.967 45.100 0.002 0.000 0.771 11 G HN 0.396 nan 8.290 nan 0.000 0.544 12 L N -0.205 121.005 121.223 -0.021 0.000 2.333 12 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 12 L C -0.579 176.272 176.870 -0.032 0.000 1.014 12 L CA -0.984 53.841 54.840 -0.024 0.000 0.820 12 L CB 2.403 44.441 42.059 -0.034 0.000 1.352 12 L HN -0.021 nan 8.230 nan 0.000 0.421 13 E N 0.230 120.421 120.200 -0.015 0.000 2.378 13 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 13 E C -1.335 175.251 176.600 -0.023 0.000 0.932 13 E CA -1.122 55.275 56.400 -0.005 0.000 0.795 13 E CB 2.792 32.529 29.700 0.062 0.000 1.296 13 E HN 0.336 nan 8.360 nan 0.000 0.438 14 K N 0.216 120.600 120.400 -0.028 0.000 2.447 14 K HA 0.119 4.439 4.320 -0.000 0.000 0.281 14 K C 0.576 177.146 176.600 -0.050 0.000 1.031 14 K CA 1.299 57.562 56.287 -0.039 0.000 1.019 14 K CB -0.037 32.439 32.500 -0.039 0.000 0.918 14 K HN 0.757 nan 8.250 nan 0.000 0.476 15 G N 2.237 111.013 108.800 -0.040 0.000 2.213 15 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 15 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 15 G C -0.075 174.810 174.900 -0.026 0.000 0.992 15 G CA 0.078 45.155 45.100 -0.038 0.000 0.632 15 G HN 0.630 nan 8.290 nan 0.000 0.511 16 S N 0.535 116.223 115.700 -0.021 0.000 2.579 16 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 16 S C 0.428 175.018 174.600 -0.017 0.000 1.345 16 S CA 0.048 58.239 58.200 -0.015 0.000 1.031 16 S CB 0.956 64.147 63.200 -0.014 0.000 0.892 16 S HN 0.425 nan 8.310 nan 0.000 0.529 17 L N 4.063 125.278 121.223 -0.013 0.000 2.287 17 L HA 0.600 4.940 4.340 -0.000 0.000 0.287 17 L C -0.024 176.837 176.870 -0.016 0.000 1.022 17 L CA -0.434 54.397 54.840 -0.015 0.000 0.814 17 L CB 0.550 42.602 42.059 -0.011 0.000 1.217 17 L HN 0.619 nan 8.230 nan 0.000 0.420 18 I N -1.161 119.397 120.570 -0.021 0.000 3.108 18 I HA 0.606 4.776 4.170 -0.000 0.000 0.312 18 I C -0.121 175.981 176.117 -0.025 0.000 1.095 18 I CA -0.716 60.570 61.300 -0.024 0.000 1.000 18 I CB 2.200 40.179 38.000 -0.034 0.000 1.229 18 I HN 0.251 nan 8.210 nan 0.000 0.454 19 T N 1.696 116.234 114.554 -0.026 0.000 2.897 19 T HA 0.137 4.487 4.350 -0.000 0.000 0.294 19 T C -0.356 174.324 174.700 -0.033 0.000 1.004 19 T CA -0.206 61.879 62.100 -0.025 0.000 1.106 19 T CB 0.783 69.639 68.868 -0.019 0.000 0.949 19 T HN 0.680 nan 8.240 nan 0.000 0.520 20 C N 4.327 123.609 119.300 -0.029 0.000 2.135 20 C HA 0.634 5.094 4.460 -0.000 0.000 0.345 20 C C 1.198 176.169 174.990 -0.031 0.000 1.067 20 C CA -1.000 57.997 59.018 -0.034 0.000 1.517 20 C CB -2.278 25.444 27.740 -0.030 0.000 1.923 20 C HN 0.942 nan 8.230 nan 0.000 0.466 21 A N 5.322 128.120 122.820 -0.037 0.000 3.051 21 A HA 0.464 4.784 4.320 -0.000 0.000 0.257 21 A C 0.122 177.690 177.584 -0.027 0.000 1.785 21 A CA 0.182 52.201 52.037 -0.030 0.000 1.420 21 A CB -0.632 18.346 19.000 -0.036 0.000 1.063 21 A HN 1.013 nan 8.150 nan 0.000 0.630 22 D N -1.469 118.917 120.400 -0.023 0.000 2.713 22 D HA 0.110 4.750 4.640 -0.000 0.000 0.306 22 D C -0.460 175.830 176.300 -0.017 0.000 1.299 22 D CA -0.548 53.439 54.000 -0.021 0.000 0.823 22 D CB 0.071 40.854 40.800 -0.028 0.000 1.353 22 D HN 0.015 nan 8.370 nan 0.000 0.447 23 N N -0.864 117.827 118.700 -0.015 0.000 2.453 23 N HA 0.044 4.784 4.740 -0.000 0.000 0.270 23 N C 0.583 176.084 175.510 -0.013 0.000 1.195 23 N CA 0.075 53.118 53.050 -0.012 0.000 0.902 23 N CB -0.055 38.427 38.487 -0.009 0.000 1.186 23 N HN 0.519 nan 8.380 nan 0.000 0.510 24 T N -4.196 110.348 114.554 -0.017 0.000 3.023 24 T HA 0.202 4.552 4.350 -0.000 0.000 0.266 24 T C 1.465 176.156 174.700 -0.015 0.000 1.093 24 T CA 1.057 63.146 62.100 -0.018 0.000 1.129 24 T CB -0.215 68.639 68.868 -0.023 0.000 0.899 24 T HN 0.415 nan 8.240 nan 0.000 0.491 25 G N 0.699 109.490 108.800 -0.014 0.000 2.192 25 G HA2 0.130 4.090 3.960 -0.000 0.000 0.193 25 G HA3 0.130 4.090 3.960 -0.000 0.000 0.193 25 G C 0.104 174.996 174.900 -0.013 0.000 0.999 25 G CA -0.255 44.837 45.100 -0.012 0.000 0.659 25 G HN 1.116 nan 8.290 nan 0.000 0.503 26 A N 0.077 122.887 122.820 -0.016 0.000 2.276 26 A HA 0.849 5.169 4.320 -0.000 0.000 0.316 26 A C 0.990 178.564 177.584 -0.017 0.000 1.229 26 A CA -0.007 52.019 52.037 -0.018 0.000 0.851 26 A CB 0.734 19.721 19.000 -0.022 0.000 1.165 26 A HN 0.299 nan 8.150 nan 0.000 0.513 27 R N 0.995 121.486 120.500 -0.015 0.000 2.087 27 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 27 R C 0.350 176.640 176.300 -0.016 0.000 1.137 27 R CA 0.607 56.699 56.100 -0.014 0.000 1.022 27 R CB 0.286 30.579 30.300 -0.010 0.000 0.920 27 R HN 0.820 nan 8.270 nan 0.000 0.451 28 E N 1.165 121.356 120.200 -0.015 0.000 2.187 28 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 28 E C -1.287 175.302 176.600 -0.019 0.000 0.896 28 E CA -0.351 56.039 56.400 -0.016 0.000 0.766 28 E CB 1.186 30.878 29.700 -0.013 0.000 1.142 28 E HN 0.015 nan 8.360 nan 0.000 0.408 29 L N 3.909 125.118 121.223 -0.023 0.000 2.346 29 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 29 L C -0.244 176.612 176.870 -0.024 0.000 1.007 29 L CA -0.922 53.903 54.840 -0.026 0.000 0.818 29 L CB 1.818 43.857 42.059 -0.033 0.000 1.284 29 L HN 0.443 nan 8.230 nan 0.000 0.424 30 K N 2.271 122.657 120.400 -0.023 0.000 2.307 30 K HA 0.484 4.804 4.320 -0.000 0.000 0.263 30 K C -1.040 175.545 176.600 -0.025 0.000 0.973 30 K CA -0.613 55.660 56.287 -0.022 0.000 0.846 30 K CB 1.725 34.213 32.500 -0.020 0.000 1.100 30 K HN 0.365 nan 8.250 nan 0.000 0.438 31 V N 6.642 126.540 119.914 -0.027 0.000 2.572 31 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 31 V C 1.209 177.289 176.094 -0.024 0.000 1.039 31 V CA 0.307 62.590 62.300 -0.028 0.000 1.055 31 V CB 0.837 32.640 31.823 -0.033 0.000 0.969 31 V HN 0.845 nan 8.190 nan 0.000 0.482 32 I N 1.753 122.313 120.570 -0.018 0.000 3.812 32 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 32 I C 0.686 176.802 176.117 -0.002 0.000 1.206 32 I CA 0.562 61.855 61.300 -0.012 0.000 1.370 32 I CB 0.810 38.805 38.000 -0.008 0.000 1.328 32 I HN 0.640 nan 8.210 nan 0.000 0.453 33 S N -0.308 115.395 115.700 0.006 0.000 2.625 33 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 33 S C -0.863 173.753 174.600 0.027 0.000 1.161 33 S CA -0.518 57.698 58.200 0.025 0.000 0.820 33 S CB 3.054 66.278 63.200 0.039 0.000 1.137 33 S HN -0.184 nan 8.310 nan 0.000 0.470 34 V N 2.313 122.257 119.914 0.050 0.000 2.350 34 V HA 0.332 4.452 4.120 -0.000 0.000 0.285 34 V C -0.125 176.053 176.094 0.141 0.000 1.014 34 V CA -0.625 61.708 62.300 0.056 0.000 0.831 34 V CB 0.660 32.441 31.823 -0.070 0.000 1.000 34 V HN 0.972 nan 8.190 nan 0.000 0.433 35 H N 4.032 123.139 119.070 0.063 0.000 3.152 35 H HA 0.193 4.749 4.556 0.000 0.000 0.319 35 H C 1.430 176.827 175.328 0.114 0.000 0.994 35 H CA 1.989 58.082 56.048 0.076 0.000 1.370 35 H CB 0.590 30.389 29.762 0.061 0.000 1.322 35 H HN 1.080 nan 8.280 nan 0.000 0.590 36 G N 3.350 111.892 108.800 -0.430 0.000 2.269 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.277 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.277 36 G C -0.221 174.687 174.900 0.012 0.000 1.008 36 G CA 0.874 45.848 45.100 -0.210 0.000 0.774 36 G HN 0.779 nan 8.290 nan 0.000 0.511 37 Y N 1.222 121.485 120.300 -0.062 0.000 2.342 37 Y HA 0.591 5.141 4.550 0.000 0.000 0.334 37 Y C 0.232 176.119 175.900 -0.022 0.000 1.067 37 Y CA -0.881 57.207 58.100 -0.019 0.000 1.128 37 Y CB 1.827 40.290 38.460 0.006 0.000 1.200 37 Y HN 0.559 nan 8.280 nan 0.000 0.464 38 S N 3.969 119.166 115.700 -0.839 0.000 2.547 38 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 38 S C -0.288 173.736 174.600 -0.961 0.000 1.118 38 S CA -0.163 57.667 58.200 -0.617 0.000 0.947 38 S CB 1.431 64.458 63.200 -0.289 0.000 1.053 38 S HN 1.048 nan 8.310 nan 0.000 0.482 39 G N 0.929 109.389 108.800 -0.566 0.000 3.227 39 G HA2 0.703 4.663 3.960 -0.000 0.000 0.171 39 G HA3 0.703 4.663 3.960 -0.000 0.000 0.171 39 G C -0.349 174.480 174.900 -0.118 0.000 1.463 39 G CA -0.224 44.707 45.100 -0.282 0.000 1.016 39 G HN 1.054 nan 8.290 nan 0.000 0.594 40 T N -1.133 113.411 114.554 -0.017 0.000 2.853 40 T HA 0.403 4.753 4.350 -0.000 0.000 0.311 40 T C -0.846 173.865 174.700 0.018 0.000 1.307 40 T CA -0.629 61.465 62.100 -0.010 0.000 1.019 40 T CB 1.464 70.329 68.868 -0.005 0.000 1.264 40 T HN 0.540 nan 8.240 nan 0.000 0.497 41 K N 2.580 122.987 120.400 0.011 0.000 2.548 41 K HA -0.121 4.199 4.320 -0.000 0.000 0.277 41 K C 0.544 177.165 176.600 0.035 0.000 1.001 41 K CA 1.044 57.344 56.287 0.022 0.000 1.102 41 K CB 0.012 32.519 32.500 0.013 0.000 0.848 41 K HN 0.700 nan 8.250 nan 0.000 0.487 42 N N 0.586 119.318 118.700 0.054 0.000 2.961 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.223 42 N C -0.208 175.364 175.510 0.104 0.000 0.866 42 N CA 1.383 54.477 53.050 0.074 0.000 1.030 42 N CB -0.866 37.645 38.487 0.039 0.000 1.037 42 N HN 0.732 nan 8.380 nan 0.000 0.608 43 R N 1.600 122.157 120.500 0.095 0.000 2.389 43 R HA 0.139 4.479 4.340 -0.000 0.000 0.295 43 R C -0.359 176.085 176.300 0.239 0.000 1.075 43 R CA -0.095 56.071 56.100 0.110 0.000 1.005 43 R CB 0.289 30.649 30.300 0.101 0.000 0.987 43 R HN 0.255 nan 8.270 nan 0.000 0.452 44 H N 5.423 124.531 119.070 0.062 0.000 2.819 44 H HA 0.122 4.678 4.556 -0.000 0.000 0.303 44 H C -1.734 173.637 175.328 0.071 0.000 1.058 44 H CA -1.994 54.086 56.048 0.053 0.000 1.471 44 H CB 0.724 30.500 29.762 0.023 0.000 1.480 44 H HN 0.486 nan 8.280 nan 0.000 0.517 45 P HA -0.062 nan 4.420 nan 0.000 0.261 45 P C -0.723 176.490 177.300 -0.144 0.000 1.183 45 P CA 0.265 63.445 63.100 0.133 0.000 0.761 45 P CB 0.666 32.470 31.700 0.174 0.000 0.785 46 K N 2.234 122.373 120.400 -0.435 0.000 2.156 46 K HA 0.843 5.163 4.320 -0.000 0.000 0.254 46 K C -0.887 175.484 176.600 -0.382 0.000 0.950 46 K CA -1.133 54.965 56.287 -0.315 0.000 0.849 46 K CB 1.977 34.368 32.500 -0.181 0.000 1.100 46 K HN 0.382 nan 8.250 nan 0.000 0.434 47 A N 1.333 124.037 122.820 -0.193 0.000 2.515 47 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 47 A C -0.732 176.806 177.584 -0.076 0.000 1.059 47 A CA -0.368 51.584 52.037 -0.142 0.000 0.698 47 A CB 1.990 20.924 19.000 -0.110 0.000 1.289 47 A HN 0.921 nan 8.150 nan 0.000 0.404 48 G N -0.442 108.329 108.800 -0.047 0.000 2.870 48 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 48 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 48 G C -0.871 174.024 174.900 -0.010 0.000 1.324 48 G CA -0.906 44.180 45.100 -0.024 0.000 0.808 48 G HN 0.825 nan 8.290 nan 0.000 0.535 49 L N 0.893 122.112 121.223 -0.006 0.000 2.578 49 L HA 0.264 4.604 4.340 -0.000 0.000 0.279 49 L C 1.687 178.580 176.870 0.039 0.000 1.227 49 L CA 1.910 56.748 54.840 -0.005 0.000 0.900 49 L CB 0.499 42.560 42.059 0.003 0.000 1.144 49 L HN 1.440 nan 8.230 nan 0.000 0.496 50 G N 2.243 111.091 108.800 0.079 0.000 2.179 50 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.260 50 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.260 50 G C 0.093 175.135 174.900 0.237 0.000 0.977 50 G CA 0.019 45.221 45.100 0.170 0.000 0.641 50 G HN 0.638 nan 8.290 nan 0.000 0.533 51 D N 0.239 120.724 120.400 0.141 0.000 2.264 51 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 51 D C 0.356 176.714 176.300 0.097 0.000 1.070 51 D CA -0.077 54.002 54.000 0.132 0.000 0.912 51 D CB 1.336 42.170 40.800 0.056 0.000 1.193 51 D HN 0.311 nan 8.370 nan 0.000 0.427 52 K N 2.373 122.833 120.400 0.100 0.000 2.263 52 K HA 0.420 4.740 4.320 -0.000 0.000 0.272 52 K C -0.383 176.232 176.600 0.025 0.000 1.033 52 K CA -0.515 55.750 56.287 -0.038 0.000 0.884 52 K CB 0.378 32.809 32.500 -0.116 0.000 1.107 52 K HN 0.461 nan 8.250 nan 0.000 0.460 53 I N 0.051 120.606 120.570 -0.024 0.000 2.693 53 I HA 0.463 4.633 4.170 -0.000 0.000 0.303 53 I C -0.399 175.713 176.117 -0.009 0.000 1.025 53 I CA -0.822 60.479 61.300 0.001 0.000 1.086 53 I CB 2.219 40.205 38.000 -0.023 0.000 1.268 53 I HN 0.298 nan 8.210 nan 0.000 0.440 54 T N 3.798 118.359 114.554 0.011 0.000 2.909 54 T HA 0.620 4.970 4.350 -0.000 0.000 0.289 54 T C -0.078 174.614 174.700 -0.013 0.000 1.005 54 T CA -0.257 61.844 62.100 0.002 0.000 1.084 54 T CB 1.596 70.475 68.868 0.018 0.000 0.975 54 T HN 0.465 nan 8.240 nan 0.000 0.509 55 V N 1.459 121.361 119.914 -0.021 0.000 3.181 55 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 55 V C -0.521 175.561 176.094 -0.021 0.000 1.214 55 V CA -1.099 61.187 62.300 -0.024 0.000 1.053 55 V CB 2.427 34.230 31.823 -0.034 0.000 1.069 55 V HN 0.983 nan 8.190 nan 0.000 0.441 56 S N -0.069 115.619 115.700 -0.021 0.000 2.536 56 S HA 0.748 5.218 4.470 -0.000 0.000 0.287 56 S C -1.082 173.507 174.600 -0.019 0.000 1.101 56 S CA -0.671 57.518 58.200 -0.018 0.000 0.950 56 S CB 1.796 64.987 63.200 -0.015 0.000 1.056 56 S HN 0.600 nan 8.310 nan 0.000 0.481 57 V N 3.948 123.851 119.914 -0.018 0.000 2.389 57 V HA 0.234 4.354 4.120 -0.000 0.000 0.264 57 V C 1.155 177.240 176.094 -0.015 0.000 1.049 57 V CA -0.074 62.215 62.300 -0.018 0.000 0.932 57 V CB 0.266 32.078 31.823 -0.017 0.000 1.011 57 V HN 1.133 nan 8.190 nan 0.000 0.475 58 T N 4.076 118.621 114.554 -0.015 0.000 2.894 58 T HA 0.092 4.442 4.350 -0.000 0.000 0.258 58 T C 0.658 175.351 174.700 -0.011 0.000 1.043 58 T CA 0.993 63.085 62.100 -0.013 0.000 1.141 58 T CB 0.101 68.961 68.868 -0.013 0.000 0.873 58 T HN 0.537 nan 8.240 nan 0.000 0.449 59 K N -0.177 120.216 120.400 -0.012 0.000 2.435 59 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 59 K C -0.227 176.366 176.600 -0.011 0.000 0.954 59 K CA -0.704 55.577 56.287 -0.010 0.000 0.820 59 K CB 2.608 35.103 32.500 -0.009 0.000 1.292 59 K HN 0.292 nan 8.250 nan 0.000 0.436 60 G N 0.049 108.843 108.800 -0.009 0.000 2.320 60 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.274 60 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.274 60 G C -0.952 173.943 174.900 -0.009 0.000 1.324 60 G CA -0.662 44.433 45.100 -0.010 0.000 0.957 60 G HN 0.620 nan 8.290 nan 0.000 0.481 61 T N -0.081 114.468 114.554 -0.009 0.000 2.930 61 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 61 T C -1.100 173.595 174.700 -0.008 0.000 1.045 61 T CA -0.106 61.989 62.100 -0.008 0.000 1.134 61 T CB 1.498 70.361 68.868 -0.008 0.000 0.961 61 T HN 0.239 nan 8.240 nan 0.000 0.545 62 P HA -0.186 nan 4.420 nan 0.000 0.217 62 P C 1.641 178.937 177.300 -0.007 0.000 1.158 62 P CA 1.233 64.329 63.100 -0.007 0.000 0.887 62 P CB 0.087 31.783 31.700 -0.006 0.000 0.792 63 E N -1.563 118.633 120.200 -0.007 0.000 2.150 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 63 E C 1.822 178.416 176.600 -0.009 0.000 0.985 63 E CA 1.072 57.467 56.400 -0.008 0.000 0.814 63 E CB -0.437 29.258 29.700 -0.007 0.000 0.752 63 E HN 0.289 nan 8.360 nan 0.000 0.466 64 M N 0.110 119.704 119.600 -0.010 0.000 2.334 64 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 64 M C 1.094 177.387 176.300 -0.012 0.000 1.082 64 M CA 0.379 55.672 55.300 -0.012 0.000 1.141 64 M CB -0.412 32.180 32.600 -0.014 0.000 1.380 64 M HN -0.112 nan 8.290 nan 0.000 0.440 65 R N 0.745 121.238 120.500 -0.011 0.000 2.698 65 R HA -0.024 4.316 4.340 -0.000 0.000 0.266 65 R C 0.631 176.925 176.300 -0.010 0.000 1.026 65 R CA 0.447 56.540 56.100 -0.011 0.000 1.102 65 R CB 0.360 30.655 30.300 -0.009 0.000 0.978 65 R HN 0.278 nan 8.270 nan 0.000 0.436 66 R N -0.231 120.262 120.500 -0.011 0.000 4.010 66 R HA -0.263 4.077 4.340 -0.000 0.000 0.409 66 R C -0.378 175.916 176.300 -0.010 0.000 1.120 66 R CA 1.366 57.459 56.100 -0.010 0.000 1.244 66 R CB -0.993 29.302 30.300 -0.009 0.000 1.799 66 R HN 0.695 nan 8.270 nan 0.000 0.559 67 Q N 0.840 120.633 119.800 -0.012 0.000 2.327 67 Q HA 0.318 4.658 4.340 -0.000 0.000 0.254 67 Q C -0.285 175.707 176.000 -0.014 0.000 0.952 67 Q CA -0.065 55.731 55.803 -0.012 0.000 0.884 67 Q CB 1.647 30.377 28.738 -0.013 0.000 1.224 67 Q HN -0.077 nan 8.270 nan 0.000 0.422 68 V N 5.338 125.245 119.914 -0.012 0.000 2.318 68 V HA 0.290 4.410 4.120 -0.000 0.000 0.271 68 V C -0.017 176.068 176.094 -0.015 0.000 1.030 68 V CA -0.025 62.268 62.300 -0.012 0.000 0.844 68 V CB 0.158 31.976 31.823 -0.008 0.000 1.015 68 V HN 0.572 nan 8.190 nan 0.000 0.460 69 L N 3.311 124.522 121.223 -0.020 0.000 2.267 69 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 69 L C -0.081 176.770 176.870 -0.033 0.000 1.021 69 L CA -0.908 53.916 54.840 -0.027 0.000 0.861 69 L CB 1.595 43.635 42.059 -0.033 0.000 1.443 69 L HN 0.405 nan 8.230 nan 0.000 0.475 70 E N -0.493 119.679 120.200 -0.046 0.000 2.221 70 E HA 0.781 5.131 4.350 -0.000 0.000 0.268 70 E C -1.400 175.143 176.600 -0.095 0.000 0.933 70 E CA -0.540 55.822 56.400 -0.062 0.000 0.809 70 E CB 2.257 31.916 29.700 -0.067 0.000 1.190 70 E HN 0.632 nan 8.360 nan 0.000 0.406 71 A N 1.838 124.587 122.820 -0.120 0.000 2.581 71 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 71 A C -1.671 175.784 177.584 -0.215 0.000 1.119 71 A CA -0.588 51.357 52.037 -0.154 0.000 0.670 71 A CB 1.547 20.483 19.000 -0.107 0.000 1.280 71 A HN 0.348 nan 8.150 nan 0.000 0.425 72 V N 0.698 120.465 119.914 -0.245 0.000 2.540 72 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 72 V C -0.312 175.700 176.094 -0.137 0.000 1.035 72 V CA -0.628 61.504 62.300 -0.280 0.000 0.873 72 V CB 1.750 33.259 31.823 -0.523 0.000 0.992 72 V HN 0.717 nan 8.190 nan 0.000 0.428 73 V N 5.994 125.863 119.914 -0.075 0.000 2.446 73 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 73 V C 0.927 176.979 176.094 -0.069 0.000 1.030 73 V CA 0.323 62.583 62.300 -0.067 0.000 1.033 73 V CB 1.107 32.902 31.823 -0.047 0.000 0.993 73 V HN 0.740 nan 8.190 nan 0.000 0.477 74 V N 5.387 125.230 119.914 -0.120 0.000 3.431 74 V HA 0.247 4.367 4.120 -0.000 0.000 0.253 74 V C 0.877 176.751 176.094 -0.367 0.000 1.184 74 V CA 0.903 63.106 62.300 -0.162 0.000 1.104 74 V CB -0.062 31.685 31.823 -0.127 0.000 0.799 74 V HN 0.840 nan 8.190 nan 0.000 0.462 75 R N 0.004 120.254 120.500 -0.416 0.000 2.680 75 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 75 R C -1.415 174.668 176.300 -0.362 0.000 1.026 75 R CA -0.557 55.085 56.100 -0.763 0.000 0.889 75 R CB 2.202 32.036 30.300 -0.777 0.000 1.241 75 R HN 0.381 nan 8.270 nan 0.000 0.463 76 Q N 0.712 120.365 119.800 -0.246 0.000 2.435 76 Q HA 0.441 4.781 4.340 -0.000 0.000 0.282 76 Q C -0.390 175.690 176.000 0.134 0.000 1.020 76 Q CA -1.077 54.714 55.803 -0.019 0.000 0.820 76 Q CB 2.222 30.956 28.738 -0.006 0.000 1.436 76 Q HN 0.441 nan 8.270 nan 0.000 0.395 77 R N 0.271 120.830 120.500 0.098 0.000 2.119 77 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 77 R C 0.222 176.580 176.300 0.097 0.000 1.088 77 R CA 0.602 56.769 56.100 0.112 0.000 0.984 77 R CB 0.023 30.363 30.300 0.067 0.000 0.884 77 R HN 0.442 nan 8.270 nan 0.000 0.447 78 K N 2.037 122.481 120.400 0.073 0.000 2.401 78 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 78 K C -2.443 174.205 176.600 0.079 0.000 1.018 78 K CA -1.748 54.574 56.287 0.059 0.000 0.981 78 K CB 0.541 33.065 32.500 0.039 0.000 0.933 78 K HN -0.219 nan 8.250 nan 0.000 0.477 79 P HA 0.102 nan 4.420 nan 0.000 0.270 79 P C -0.848 176.488 177.300 0.060 0.000 1.223 79 P CA -0.014 63.119 63.100 0.055 0.000 0.785 79 P CB 0.349 32.066 31.700 0.028 0.000 0.923 80 I N -1.922 118.686 120.570 0.063 0.000 2.619 80 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 80 I C -0.624 175.517 176.117 0.040 0.000 1.100 80 I CA -1.412 59.923 61.300 0.059 0.000 1.043 80 I CB 2.789 40.842 38.000 0.089 0.000 1.239 80 I HN 0.111 nan 8.210 nan 0.000 0.420 81 R N 5.238 125.757 120.500 0.030 0.000 2.254 81 R HA 0.513 4.853 4.340 -0.000 0.000 0.318 81 R C -0.676 175.636 176.300 0.020 0.000 1.031 81 R CA -0.554 55.558 56.100 0.020 0.000 0.905 81 R CB 1.067 31.377 30.300 0.016 0.000 1.050 81 R HN 0.761 nan 8.270 nan 0.000 0.456 82 R N 4.401 124.910 120.500 0.014 0.000 2.536 82 R HA 0.207 4.547 4.340 -0.000 0.000 0.279 82 R C -1.714 174.590 176.300 0.008 0.000 1.001 82 R CA -1.988 54.120 56.100 0.012 0.000 1.027 82 R CB 1.036 31.342 30.300 0.010 0.000 1.096 82 R HN 0.512 nan 8.270 nan 0.000 0.502 83 P HA -0.256 nan 4.420 nan 0.000 0.219 83 P C 0.400 177.702 177.300 0.003 0.000 1.151 83 P CA 1.519 64.622 63.100 0.005 0.000 0.850 83 P CB 0.084 31.786 31.700 0.003 0.000 0.784 84 D N -2.057 118.344 120.400 0.002 0.000 2.325 84 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 84 D C 1.408 177.707 176.300 -0.001 0.000 1.122 84 D CA 0.575 54.575 54.000 -0.000 0.000 0.850 84 D CB -0.834 39.965 40.800 -0.002 0.000 0.921 84 D HN 0.268 nan 8.370 nan 0.000 0.513 85 G N 0.089 108.889 108.800 0.001 0.000 2.267 85 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 85 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 85 G C 0.580 175.480 174.900 -0.001 0.000 0.998 85 G CA 0.564 45.664 45.100 0.001 0.000 0.620 85 G HN 0.495 nan 8.290 nan 0.000 0.529 86 T N 2.870 117.422 114.554 -0.004 0.000 2.900 86 T HA 0.530 4.880 4.350 -0.000 0.000 0.307 86 T C 0.642 175.337 174.700 -0.007 0.000 1.065 86 T CA -0.061 62.033 62.100 -0.008 0.000 1.105 86 T CB 1.036 69.896 68.868 -0.014 0.000 0.979 86 T HN 0.324 nan 8.240 nan 0.000 0.544 87 R N 1.190 121.683 120.500 -0.012 0.000 2.598 87 R HA 0.711 5.051 4.340 -0.000 0.000 0.279 87 R C -0.929 175.354 176.300 -0.028 0.000 0.984 87 R CA -0.702 55.393 56.100 -0.009 0.000 0.999 87 R CB 1.385 31.681 30.300 -0.005 0.000 1.114 87 R HN 0.386 nan 8.270 nan 0.000 0.493 88 V N 2.439 122.339 119.914 -0.024 0.000 2.709 88 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 88 V C -0.464 175.593 176.094 -0.060 0.000 1.062 88 V CA -0.852 61.399 62.300 -0.081 0.000 0.901 88 V CB 2.315 34.090 31.823 -0.081 0.000 1.003 88 V HN 0.777 nan 8.190 nan 0.000 0.425 89 K N 2.864 123.163 120.400 -0.167 0.000 2.532 89 K HA 0.768 5.088 4.320 -0.000 0.000 0.265 89 K C -1.784 174.684 176.600 -0.220 0.000 0.948 89 K CA -0.743 55.520 56.287 -0.041 0.000 0.842 89 K CB 2.291 34.797 32.500 0.010 0.000 1.392 89 K HN 0.276 nan 8.250 nan 0.000 0.436 90 F N 0.458 120.411 119.950 0.004 0.000 2.525 90 F HA 0.301 4.828 4.527 -0.000 0.000 0.346 90 F C 1.708 177.509 175.800 0.003 0.000 1.072 90 F CA -0.951 57.051 58.000 0.004 0.000 1.033 90 F CB 1.018 40.021 39.000 0.005 0.000 1.324 90 F HN 0.758 nan 8.300 nan 0.000 0.491 91 E N 0.449 120.777 120.200 0.213 0.000 2.435 91 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 91 E C -0.630 176.030 176.600 0.099 0.000 1.029 91 E CA 0.699 57.166 56.400 0.112 0.000 0.865 91 E CB -0.171 29.578 29.700 0.080 0.000 0.833 91 E HN 0.775 nan 8.360 nan 0.000 0.510 92 D N -1.203 119.269 120.400 0.120 0.000 2.768 92 D HA 0.140 4.780 4.640 -0.000 0.000 0.327 92 D C -0.811 175.507 176.300 0.031 0.000 1.302 92 D CA -0.711 53.325 54.000 0.060 0.000 0.897 92 D CB -0.084 40.738 40.800 0.037 0.000 1.420 92 D HN -0.196 nan 8.370 nan 0.000 0.494 93 N N -0.554 118.144 118.700 -0.003 0.000 2.392 93 N HA 0.669 5.409 4.740 -0.000 0.000 0.283 93 N C -1.001 174.476 175.510 -0.055 0.000 1.003 93 N CA -0.383 52.644 53.050 -0.038 0.000 0.892 93 N CB 1.851 40.324 38.487 -0.024 0.000 1.193 93 N HN 0.649 nan 8.380 nan 0.000 0.487 94 A N 0.864 123.628 122.820 -0.095 0.000 2.539 94 A HA 0.914 5.234 4.320 -0.000 0.000 0.296 94 A C -1.380 176.145 177.584 -0.098 0.000 1.073 94 A CA -0.650 51.335 52.037 -0.086 0.000 0.700 94 A CB 1.744 20.694 19.000 -0.084 0.000 1.296 94 A HN 0.659 nan 8.150 nan 0.000 0.405 95 A N 0.224 122.997 122.820 -0.079 0.000 2.539 95 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 95 A C -1.388 176.150 177.584 -0.078 0.000 1.073 95 A CA -0.492 51.495 52.037 -0.084 0.000 0.700 95 A CB 1.531 20.484 19.000 -0.078 0.000 1.296 95 A HN 1.480 nan 8.150 nan 0.000 0.405 96 V N 2.644 122.503 119.914 -0.091 0.000 2.409 96 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 96 V C 0.050 176.083 176.094 -0.102 0.000 1.020 96 V CA -0.346 61.904 62.300 -0.084 0.000 0.848 96 V CB 1.340 33.116 31.823 -0.078 0.000 0.990 96 V HN 0.756 nan 8.190 nan 0.000 0.430 97 I N 4.664 125.186 120.570 -0.080 0.000 2.710 97 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 97 I C 0.095 176.155 176.117 -0.095 0.000 1.181 97 I CA 0.670 61.920 61.300 -0.083 0.000 1.430 97 I CB 0.746 38.711 38.000 -0.059 0.000 1.367 97 I HN 0.324 nan 8.210 nan 0.000 0.577 98 V N 5.196 125.042 119.914 -0.114 0.000 3.141 98 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 98 V C -0.686 175.353 176.094 -0.093 0.000 1.157 98 V CA -0.489 61.737 62.300 -0.123 0.000 1.041 98 V CB 2.517 34.215 31.823 -0.208 0.000 1.071 98 V HN 0.965 nan 8.190 nan 0.000 0.441 99 D N 0.197 120.551 120.400 -0.076 0.000 2.595 99 D HA 0.291 4.931 4.640 -0.000 0.000 0.268 99 D C 0.796 177.064 176.300 -0.053 0.000 1.181 99 D CA -0.260 53.708 54.000 -0.054 0.000 1.085 99 D CB 0.506 41.284 40.800 -0.036 0.000 1.186 99 D HN 0.482 nan 8.370 nan 0.000 0.621 100 E N -0.839 119.341 120.200 -0.033 0.000 2.118 100 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 100 E C 1.031 177.616 176.600 -0.024 0.000 0.992 100 E CA 1.035 57.420 56.400 -0.025 0.000 0.804 100 E CB -0.217 29.476 29.700 -0.012 0.000 0.741 100 E HN 0.383 nan 8.360 nan 0.000 0.458 101 N N 0.619 119.308 118.700 -0.019 0.000 2.398 101 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 101 N C -0.398 175.109 175.510 -0.005 0.000 1.122 101 N CA 0.385 53.431 53.050 -0.006 0.000 0.866 101 N CB 0.455 38.941 38.487 -0.001 0.000 0.970 101 N HN 0.222 nan 8.380 nan 0.000 0.462 102 E N -0.037 120.140 120.200 -0.038 0.000 3.057 102 E HA -0.121 4.229 4.350 -0.000 0.000 0.296 102 E C -1.227 175.347 176.600 -0.043 0.000 0.943 102 E CA 0.395 56.755 56.400 -0.066 0.000 0.965 102 E CB -1.363 28.340 29.700 0.005 0.000 1.485 102 E HN 0.343 nan 8.360 nan 0.000 0.417 103 D N 1.744 122.124 120.400 -0.033 0.000 2.198 103 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 103 D C -2.088 174.189 176.300 -0.039 0.000 1.079 103 D CA -1.639 52.348 54.000 -0.021 0.000 0.854 103 D CB 0.977 41.770 40.800 -0.011 0.000 1.148 103 D HN -0.079 nan 8.370 nan 0.000 0.456 104 P HA -0.034 nan 4.420 nan 0.000 0.262 104 P C 0.712 177.991 177.300 -0.035 0.000 1.182 104 P CA -0.047 63.027 63.100 -0.044 0.000 0.761 104 P CB 1.144 32.826 31.700 -0.031 0.000 0.795 105 R N 2.806 123.281 120.500 -0.041 0.000 2.152 105 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 105 R C 1.236 177.521 176.300 -0.025 0.000 1.117 105 R CA 1.400 57.480 56.100 -0.033 0.000 0.981 105 R CB -0.338 29.940 30.300 -0.036 0.000 0.870 105 R HN 0.639 nan 8.270 nan 0.000 0.451 106 G N -1.677 107.107 108.800 -0.025 0.000 2.531 106 G HA2 0.175 4.135 3.960 -0.000 0.000 0.281 106 G HA3 0.175 4.135 3.960 -0.000 0.000 0.281 106 G C 0.152 175.043 174.900 -0.014 0.000 1.382 106 G CA -0.193 44.895 45.100 -0.019 0.000 1.045 106 G HN 0.140 nan 8.290 nan 0.000 0.533 107 T N -0.337 114.211 114.554 -0.011 0.000 2.978 107 T HA 0.253 4.603 4.350 -0.000 0.000 0.248 107 T C 0.306 175.003 174.700 -0.005 0.000 1.018 107 T CA 0.490 62.585 62.100 -0.007 0.000 1.026 107 T CB 0.186 69.050 68.868 -0.006 0.000 1.032 107 T HN 0.520 nan 8.240 nan 0.000 0.485 108 E N 0.826 121.022 120.200 -0.006 0.000 2.293 108 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 108 E C -1.412 175.184 176.600 -0.006 0.000 0.879 108 E CA -0.592 55.806 56.400 -0.004 0.000 0.756 108 E CB 2.410 32.109 29.700 -0.002 0.000 1.208 108 E HN 0.111 nan 8.360 nan 0.000 0.428 109 L N 2.598 123.819 121.223 -0.003 0.000 2.282 109 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 109 L C -0.191 176.678 176.870 -0.000 0.000 1.033 109 L CA -0.769 54.069 54.840 -0.005 0.000 0.807 109 L CB 0.875 42.932 42.059 -0.003 0.000 1.209 109 L HN 0.333 nan 8.230 nan 0.000 0.423 110 K N 2.663 123.061 120.400 -0.003 0.000 2.227 110 K HA 0.650 4.970 4.320 -0.000 0.000 0.280 110 K C 0.343 176.947 176.600 0.008 0.000 1.041 110 K CA -0.305 55.984 56.287 0.002 0.000 0.905 110 K CB 1.621 34.121 32.500 -0.001 0.000 1.068 110 K HN 0.818 nan 8.250 nan 0.000 0.470 111 G N 3.402 112.213 108.800 0.019 0.000 2.756 111 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.678 111 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.678 111 G C -2.745 172.183 174.900 0.046 0.000 1.349 111 G CA -1.132 43.988 45.100 0.035 0.000 0.847 111 G HN 0.455 nan 8.290 nan 0.000 0.548 112 P HA 0.646 nan 4.420 nan 0.000 0.275 112 P C -0.044 177.322 177.300 0.110 0.000 1.266 112 P CA -0.193 62.976 63.100 0.116 0.000 0.793 112 P CB 0.896 32.700 31.700 0.173 0.000 1.074 113 I N -1.010 119.638 120.570 0.130 0.000 2.827 113 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 113 I C -0.127 176.083 176.117 0.155 0.000 1.235 113 I CA -1.386 59.956 61.300 0.070 0.000 1.021 113 I CB 2.254 40.276 38.000 0.036 0.000 1.259 113 I HN 0.323 nan 8.210 nan 0.000 0.427 114 A N 4.124 127.016 122.820 0.119 0.000 2.440 114 A HA 0.302 4.622 4.320 -0.000 0.000 0.251 114 A C 1.325 178.981 177.584 0.120 0.000 1.089 114 A CA -0.280 51.893 52.037 0.226 0.000 0.779 114 A CB 0.305 19.436 19.000 0.217 0.000 1.022 114 A HN 0.966 nan 8.150 nan 0.000 0.492 115 R N 1.499 122.065 120.500 0.110 0.000 2.091 115 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 115 R C 0.899 177.224 176.300 0.042 0.000 1.136 115 R CA 2.040 58.178 56.100 0.063 0.000 0.959 115 R CB -0.453 29.877 30.300 0.048 0.000 0.856 115 R HN 0.675 nan 8.270 nan 0.000 0.437 116 E N 0.898 121.126 120.200 0.047 0.000 2.219 116 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 116 E C 1.914 178.511 176.600 -0.005 0.000 0.998 116 E CA 1.492 57.904 56.400 0.019 0.000 0.818 116 E CB -0.061 29.658 29.700 0.032 0.000 0.741 116 E HN 0.232 nan 8.360 nan 0.000 0.477 117 V N 0.372 120.301 119.914 0.025 0.000 2.759 117 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 117 V C 2.094 178.190 176.094 0.004 0.000 1.080 117 V CA 1.408 63.732 62.300 0.040 0.000 1.101 117 V CB -0.750 31.135 31.823 0.103 0.000 0.698 117 V HN 0.339 nan 8.190 nan 0.000 0.477 118 A N -0.456 122.365 122.820 0.003 0.000 1.858 118 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 118 A C 2.110 179.656 177.584 -0.064 0.000 1.190 118 A CA 1.552 53.585 52.037 -0.007 0.000 0.617 118 A CB -0.547 18.456 19.000 0.006 0.000 0.827 118 A HN 0.538 nan 8.150 nan 0.000 0.443 119 Q N -1.256 118.497 119.800 -0.078 0.000 2.576 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.218 119 Q C 1.800 177.683 176.000 -0.195 0.000 0.983 119 Q CA 0.817 56.558 55.803 -0.103 0.000 0.920 119 Q CB -0.037 28.655 28.738 -0.077 0.000 0.973 119 Q HN 0.593 nan 8.270 nan 0.000 0.528 120 R N -1.726 118.577 120.500 -0.328 0.000 2.437 120 R HA 0.158 4.498 4.340 -0.000 0.000 0.184 120 R C -0.331 175.504 176.300 -0.774 0.000 0.850 120 R CA 0.110 55.807 56.100 -0.671 0.000 1.073 120 R CB 0.888 30.523 30.300 -1.108 0.000 1.336 120 R HN 0.012 nan 8.270 nan 0.000 0.640 121 F N 0.309 120.249 119.950 -0.017 0.000 2.451 121 F HA 0.340 4.867 4.527 -0.000 0.000 0.367 121 F C 1.242 177.033 175.800 -0.015 0.000 1.100 121 F CA -0.838 57.149 58.000 -0.021 0.000 1.171 121 F CB 1.483 40.465 39.000 -0.029 0.000 1.405 121 F HN 0.109 nan 8.300 nan 0.000 0.482 122 G N 1.169 110.021 108.800 0.087 0.000 2.514 122 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 122 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 122 G C 1.837 176.775 174.900 0.063 0.000 1.198 122 G CA 1.352 46.484 45.100 0.053 0.000 0.780 122 G HN 0.573 nan 8.290 nan 0.000 0.565 123 S N 0.143 115.883 115.700 0.067 0.000 2.400 123 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 123 S C 2.261 176.889 174.600 0.047 0.000 1.025 123 S CA 1.545 59.773 58.200 0.046 0.000 0.993 123 S CB -0.445 62.777 63.200 0.036 0.000 0.808 123 S HN 0.137 nan 8.310 nan 0.000 0.478 124 V N 2.340 122.300 119.914 0.076 0.000 2.358 124 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 124 V C 3.146 179.273 176.094 0.055 0.000 1.047 124 V CA 1.562 63.897 62.300 0.058 0.000 1.035 124 V CB -1.500 30.375 31.823 0.087 0.000 0.658 124 V HN 0.670 nan 8.190 nan 0.000 0.452 125 A N 0.902 123.764 122.820 0.071 0.000 1.877 125 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 125 A C 2.308 179.913 177.584 0.035 0.000 1.186 125 A CA 1.996 54.063 52.037 0.051 0.000 0.620 125 A CB -0.845 18.183 19.000 0.047 0.000 0.822 125 A HN 0.689 nan 8.150 nan 0.000 0.443 126 S N -0.861 114.858 115.700 0.031 0.000 2.805 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.230 126 S C 0.913 175.525 174.600 0.019 0.000 0.968 126 S CA 0.684 58.897 58.200 0.022 0.000 0.976 126 S CB -0.181 63.031 63.200 0.019 0.000 0.787 126 S HN 0.992 nan 8.310 nan 0.000 0.533 127 A N -0.266 122.565 122.820 0.020 0.000 2.551 127 A HA 0.789 5.109 4.320 -0.000 0.000 0.252 127 A C 0.845 178.437 177.584 0.014 0.000 1.199 127 A CA 0.139 52.184 52.037 0.014 0.000 0.972 127 A CB 0.012 19.018 19.000 0.010 0.000 1.153 127 A HN 0.726 nan 8.150 nan 0.000 0.559 128 A N -0.215 122.617 122.820 0.019 0.000 2.371 128 A HA 0.534 4.854 4.320 -0.000 0.000 0.257 128 A C 1.174 178.771 177.584 0.021 0.000 1.089 128 A CA 0.606 52.656 52.037 0.022 0.000 0.794 128 A CB 0.205 19.223 19.000 0.030 0.000 1.029 128 A HN 0.218 nan 8.150 nan 0.000 0.488 129 T N 1.538 116.104 114.554 0.021 0.000 2.837 129 T HA 0.163 4.513 4.350 -0.000 0.000 0.248 129 T C 0.599 175.313 174.700 0.025 0.000 1.033 129 T CA 1.088 63.201 62.100 0.020 0.000 1.150 129 T CB -0.162 68.718 68.868 0.019 0.000 0.865 129 T HN 0.632 nan 8.240 nan 0.000 0.425 130 M N 0.982 120.602 119.600 0.033 0.000 2.393 130 M HA 0.528 5.008 4.480 -0.000 0.000 0.316 130 M C -1.351 174.981 176.300 0.054 0.000 1.087 130 M CA -0.395 54.929 55.300 0.040 0.000 0.937 130 M CB 2.828 35.454 32.600 0.045 0.000 1.668 130 M HN 0.004 nan 8.290 nan 0.000 0.438 131 I N 3.214 123.816 120.570 0.052 0.000 2.493 131 I HA 0.386 4.556 4.170 -0.000 0.000 0.279 131 I C -0.464 175.692 176.117 0.064 0.000 1.045 131 I CA -0.738 60.601 61.300 0.064 0.000 1.106 131 I CB 1.432 39.461 38.000 0.049 0.000 1.216 131 I HN 0.429 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.970 119.914 0.093 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.338 62.300 0.063 0.000 1.235 132 V CB 0.000 31.849 31.823 0.044 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556