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 1yl3_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA AAPVAGAAAG DATA SEQUENCE AAQEEKTEFD VVLKSFGQNK IQVIKVVREI TGLGLKEAKD LVEKAGSPDA DATA SEQUENCE VIKSGVSKEE AEEIKKKLEE AGAEVELK 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N -3.485 111.070 114.554 0.002 0.000 2.843 2 T HA 0.750 5.100 4.350 -0.000 0.000 0.302 2 T C 1.026 175.725 174.700 -0.002 0.000 1.232 2 T CA -0.733 61.367 62.100 -0.000 0.000 1.009 2 T CB 1.950 70.818 68.868 -0.001 0.000 1.254 2 T HN -0.024 nan 8.240 nan 0.000 0.504 3 I N 0.916 121.484 120.570 -0.004 0.000 2.044 3 I HA -0.180 3.990 4.170 -0.000 0.000 0.234 3 I C 2.406 178.520 176.117 -0.006 0.000 1.031 3 I CA 1.923 63.220 61.300 -0.006 0.000 1.305 3 I CB -0.487 37.508 38.000 -0.008 0.000 1.026 3 I HN 0.788 nan 8.210 nan 0.000 0.392 4 D N 0.339 120.736 120.400 -0.005 0.000 2.191 4 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 4 D C 2.115 178.413 176.300 -0.003 0.000 1.003 4 D CA 1.447 55.444 54.000 -0.005 0.000 0.867 4 D CB -0.097 40.700 40.800 -0.004 0.000 0.926 4 D HN 0.415 nan 8.370 nan 0.000 0.450 5 E N -0.306 119.892 120.200 -0.002 0.000 2.012 5 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 5 E C 2.400 178.999 176.600 -0.001 0.000 1.007 5 E CA 0.922 57.321 56.400 -0.001 0.000 0.816 5 E CB -0.181 29.519 29.700 0.000 0.000 0.762 5 E HN 0.352 nan 8.360 nan 0.000 0.451 6 I N 1.266 121.835 120.570 -0.001 0.000 2.181 6 I HA -0.350 3.820 4.170 -0.000 0.000 0.247 6 I C 2.416 178.532 176.117 -0.002 0.000 1.081 6 I CA 1.276 62.576 61.300 -0.001 0.000 1.340 6 I CB -0.601 37.397 38.000 -0.003 0.000 1.036 6 I HN 0.143 nan 8.210 nan 0.000 0.417 7 I N 0.667 121.234 120.570 -0.005 0.000 2.163 7 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 7 I C 2.533 178.648 176.117 -0.003 0.000 1.085 7 I CA 1.655 62.951 61.300 -0.005 0.000 1.347 7 I CB -0.635 37.361 38.000 -0.007 0.000 1.044 7 I HN 0.255 nan 8.210 nan 0.000 0.408 8 E N 1.256 121.454 120.200 -0.002 0.000 2.070 8 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 8 E C 2.362 178.962 176.600 -0.000 0.000 1.004 8 E CA 1.549 57.948 56.400 -0.002 0.000 0.805 8 E CB -0.323 29.377 29.700 -0.001 0.000 0.744 8 E HN 0.569 nan 8.360 nan 0.000 0.451 9 A N 1.301 124.121 122.820 0.001 0.000 1.858 9 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 9 A C 2.254 179.840 177.584 0.003 0.000 1.190 9 A CA 1.318 53.357 52.037 0.003 0.000 0.617 9 A CB -0.713 18.290 19.000 0.005 0.000 0.827 9 A HN 0.153 nan 8.150 nan 0.000 0.443 10 I N -0.380 120.192 120.570 0.002 0.000 2.163 10 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 10 I C 2.515 178.633 176.117 0.001 0.000 1.085 10 I CA 1.785 63.087 61.300 0.002 0.000 1.347 10 I CB -0.686 37.314 38.000 0.000 0.000 1.044 10 I HN 0.453 nan 8.210 nan 0.000 0.408 11 E N 1.270 121.470 120.200 -0.001 0.000 2.013 11 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 11 E C 2.223 178.823 176.600 -0.001 0.000 1.018 11 E CA 1.620 58.019 56.400 -0.002 0.000 0.834 11 E CB -0.146 29.552 29.700 -0.003 0.000 0.770 11 E HN 0.427 nan 8.360 nan 0.000 0.459 12 K N 0.661 121.061 120.400 -0.001 0.000 2.063 12 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 12 K C 0.690 177.291 176.600 0.001 0.000 1.048 12 K CA 0.437 56.724 56.287 -0.000 0.000 0.928 12 K CB -0.422 32.078 32.500 0.000 0.000 0.713 12 K HN 0.102 nan 8.250 nan 0.000 0.442 13 L N 3.659 124.884 121.223 0.003 0.000 2.810 13 L HA -0.100 4.240 4.340 -0.000 0.000 0.279 13 L C 0.620 177.492 176.870 0.004 0.000 1.144 13 L CA -0.112 54.731 54.840 0.005 0.000 0.998 13 L CB -1.070 40.993 42.059 0.006 0.000 1.342 13 L HN 0.359 nan 8.230 nan 0.000 0.473 14 T N -0.417 114.139 114.554 0.004 0.000 2.848 14 T HA -0.026 4.324 4.350 -0.000 0.000 0.340 14 T C 1.643 176.346 174.700 0.005 0.000 1.091 14 T CA -0.448 61.654 62.100 0.003 0.000 1.123 14 T CB 0.653 69.523 68.868 0.004 0.000 1.042 14 T HN 0.311 nan 8.240 nan 0.000 0.544 15 V N 1.640 121.556 119.914 0.004 0.000 2.357 15 V HA -0.283 3.837 4.120 -0.000 0.000 0.257 15 V C 3.000 179.100 176.094 0.009 0.000 1.082 15 V CA 2.431 64.734 62.300 0.006 0.000 1.078 15 V CB -2.012 29.815 31.823 0.006 0.000 0.663 15 V HN 1.150 nan 8.190 nan 0.000 0.455 16 S N 0.069 115.775 115.700 0.010 0.000 2.355 16 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 16 S C 1.873 176.480 174.600 0.011 0.000 1.031 16 S CA 1.520 59.727 58.200 0.011 0.000 0.993 16 S CB -0.523 62.684 63.200 0.012 0.000 0.859 16 S HN 0.697 nan 8.310 nan 0.000 0.453 17 E N 1.203 121.409 120.200 0.010 0.000 2.085 17 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 17 E C 2.133 178.740 176.600 0.012 0.000 0.994 17 E CA 1.421 57.828 56.400 0.011 0.000 0.801 17 E CB -0.416 29.289 29.700 0.009 0.000 0.743 17 E HN 0.533 nan 8.360 nan 0.000 0.453 18 L N 0.530 121.759 121.223 0.010 0.000 1.976 18 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 18 L C 2.658 179.536 176.870 0.012 0.000 1.071 18 L CA 1.240 56.086 54.840 0.010 0.000 0.746 18 L CB -0.604 41.459 42.059 0.007 0.000 0.890 18 L HN 0.125 nan 8.230 nan 0.000 0.432 19 A N -0.022 122.805 122.820 0.012 0.000 1.859 19 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 19 A C 2.172 179.765 177.584 0.016 0.000 1.198 19 A CA 2.210 54.255 52.037 0.013 0.000 0.629 19 A CB -0.715 18.292 19.000 0.013 0.000 0.830 19 A HN 0.494 nan 8.150 nan 0.000 0.446 20 E N -0.571 119.638 120.200 0.015 0.000 2.077 20 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 20 E C 2.032 178.643 176.600 0.020 0.000 0.989 20 E CA 1.058 57.468 56.400 0.016 0.000 0.800 20 E CB -0.260 29.449 29.700 0.014 0.000 0.746 20 E HN 0.591 nan 8.360 nan 0.000 0.452 21 L N 0.566 121.801 121.223 0.021 0.000 2.131 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 21 L C 2.375 179.265 176.870 0.034 0.000 1.092 21 L CA 0.538 55.394 54.840 0.027 0.000 0.759 21 L CB -0.126 41.948 42.059 0.025 0.000 0.903 21 L HN 0.070 nan 8.230 nan 0.000 0.435 22 V N -0.153 119.778 119.914 0.029 0.000 2.233 22 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 22 V C 2.494 178.610 176.094 0.038 0.000 1.050 22 V CA 1.839 64.158 62.300 0.032 0.000 1.010 22 V CB -0.487 31.349 31.823 0.022 0.000 0.637 22 V HN 0.415 nan 8.190 nan 0.000 0.444 23 K N -0.114 120.304 120.400 0.029 0.000 2.000 23 K HA -0.278 4.042 4.320 -0.000 0.000 0.218 23 K C 2.219 178.839 176.600 0.033 0.000 1.053 23 K CA 2.172 58.475 56.287 0.028 0.000 0.946 23 K CB -0.321 32.191 32.500 0.020 0.000 0.723 23 K HN 0.431 nan 8.250 nan 0.000 0.446 24 K N 0.708 121.126 120.400 0.031 0.000 1.971 24 K HA -0.191 4.129 4.320 -0.000 0.000 0.221 24 K C 2.249 178.879 176.600 0.050 0.000 1.050 24 K CA 1.833 58.138 56.287 0.030 0.000 0.967 24 K CB -0.526 31.990 32.500 0.026 0.000 0.733 24 K HN 0.062 nan 8.250 nan 0.000 0.445 25 L N 1.414 122.686 121.223 0.080 0.000 2.089 25 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 25 L C 2.432 179.436 176.870 0.222 0.000 1.079 25 L CA 1.422 56.357 54.840 0.159 0.000 0.758 25 L CB -0.445 41.714 42.059 0.167 0.000 0.891 25 L HN 0.305 nan 8.230 nan 0.000 0.433 26 E N -0.060 120.228 120.200 0.146 0.000 2.038 26 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 26 E C 1.685 178.351 176.600 0.109 0.000 1.000 26 E CA 1.510 57.997 56.400 0.145 0.000 0.803 26 E CB -0.177 29.571 29.700 0.081 0.000 0.750 26 E HN 0.471 nan 8.360 nan 0.000 0.448 27 D N 0.354 120.786 120.400 0.053 0.000 2.322 27 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 27 D C 1.366 177.636 176.300 -0.049 0.000 0.983 27 D CA 1.110 55.113 54.000 0.006 0.000 0.902 27 D CB -0.054 40.746 40.800 -0.001 0.000 0.905 27 D HN 0.210 nan 8.370 nan 0.000 0.483 28 K N -0.925 119.435 120.400 -0.066 0.000 2.242 28 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 28 K C 0.523 176.744 176.600 -0.630 0.000 1.050 28 K CA 0.510 56.584 56.287 -0.355 0.000 0.981 28 K CB 0.330 32.606 32.500 -0.374 0.000 0.795 28 K HN 0.156 nan 8.250 nan 0.000 0.477 29 F N 0.755 120.706 119.950 0.001 0.000 2.791 29 F HA 0.318 4.845 4.527 -0.000 0.000 0.316 29 F C 0.581 176.381 175.800 0.001 0.000 1.134 29 F CA -0.622 57.379 58.000 0.001 0.000 1.222 29 F CB 0.607 39.607 39.000 0.001 0.000 1.034 29 F HN 0.003 nan 8.300 nan 0.000 0.516 30 G N 0.494 109.370 108.800 0.127 0.000 3.087 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.680 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.680 30 G C 0.308 175.255 174.900 0.079 0.000 1.626 30 G CA -0.370 44.778 45.100 0.079 0.000 1.157 30 G HN 0.156 nan 8.290 nan 0.000 0.599 31 V N 2.543 122.487 119.914 0.050 0.000 3.431 31 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 31 V C 1.841 177.955 176.094 0.034 0.000 1.179 31 V CA 2.277 64.600 62.300 0.039 0.000 1.284 31 V CB -1.766 30.073 31.823 0.027 0.000 1.036 31 V HN 1.412 nan 8.190 nan 0.000 0.425 32 T N -4.063 110.517 114.554 0.043 0.000 3.661 32 T HA 0.182 4.532 4.350 -0.000 0.000 0.243 32 T C 1.758 176.483 174.700 0.043 0.000 0.931 32 T CA 0.671 62.792 62.100 0.035 0.000 1.115 32 T CB 0.053 68.939 68.868 0.031 0.000 1.115 32 T HN 0.227 nan 8.240 nan 0.000 0.378 33 A N 2.409 125.268 122.820 0.066 0.000 2.024 33 A HA 0.586 4.906 4.320 -0.000 0.000 0.220 33 A C 1.608 179.239 177.584 0.079 0.000 1.164 33 A CA 1.378 53.466 52.037 0.084 0.000 0.643 33 A CB -1.295 17.782 19.000 0.130 0.000 0.806 33 A HN 1.072 nan 8.150 nan 0.000 0.451 34 A N -2.619 120.257 122.820 0.093 0.000 2.240 34 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 34 A C 0.842 178.423 177.584 -0.005 0.000 1.121 34 A CA 0.546 52.607 52.037 0.041 0.000 0.851 34 A CB 0.749 19.817 19.000 0.114 0.000 1.167 34 A HN 1.784 nan 8.150 nan 0.000 0.503 35 A N -2.120 120.679 122.820 -0.035 0.000 3.522 35 A HA 0.264 4.584 4.320 -0.000 0.000 0.113 35 A C -1.507 176.050 177.584 -0.044 0.000 1.309 35 A CA 0.799 52.819 52.037 -0.030 0.000 1.277 35 A CB -1.266 17.719 19.000 -0.026 0.000 0.984 35 A HN 0.473 nan 8.150 nan 0.000 0.456 36 P HA -0.250 nan 4.420 nan 0.000 0.209 36 P C 1.667 178.932 177.300 -0.059 0.000 1.080 36 P CA 3.455 66.515 63.100 -0.066 0.000 0.971 36 P CB -0.282 31.362 31.700 -0.093 0.000 0.768 37 V N -0.660 119.206 119.914 -0.080 0.000 2.214 37 V HA -0.291 3.829 4.120 -0.000 0.000 0.244 37 V C 2.392 178.470 176.094 -0.026 0.000 1.045 37 V CA 2.704 64.969 62.300 -0.058 0.000 0.993 37 V CB -2.158 29.618 31.823 -0.079 0.000 0.633 37 V HN 0.175 nan 8.190 nan 0.000 0.449 38 A N -0.403 122.408 122.820 -0.014 0.000 1.929 38 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 38 A C 2.366 179.952 177.584 0.002 0.000 1.176 38 A CA 1.736 53.777 52.037 0.006 0.000 0.628 38 A CB -0.740 18.277 19.000 0.027 0.000 0.816 38 A HN 0.327 nan 8.150 nan 0.000 0.444 39 V N -0.031 119.880 119.914 -0.004 0.000 2.255 39 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 39 V C 3.068 179.159 176.094 -0.006 0.000 1.051 39 V CA 2.165 64.463 62.300 -0.003 0.000 1.018 39 V CB -1.196 30.623 31.823 -0.007 0.000 0.641 39 V HN 0.603 nan 8.190 nan 0.000 0.445 40 A N -0.334 122.479 122.820 -0.011 0.000 1.969 40 A HA -0.058 4.263 4.320 -0.000 0.000 0.218 40 A C 2.443 180.024 177.584 -0.006 0.000 1.169 40 A CA 1.834 53.865 52.037 -0.009 0.000 0.635 40 A CB -0.802 18.190 19.000 -0.013 0.000 0.810 40 A HN 0.620 nan 8.150 nan 0.000 0.445 41 A N 0.297 123.114 122.820 -0.005 0.000 1.929 41 A HA -0.098 4.222 4.320 -0.000 0.000 0.221 41 A C 2.510 180.095 177.584 0.002 0.000 1.211 41 A CA 2.840 54.877 52.037 -0.000 0.000 0.657 41 A CB -1.297 17.706 19.000 0.004 0.000 0.827 41 A HN 1.251 nan 8.150 nan 0.000 0.462 42 A N 0.108 122.930 122.820 0.003 0.000 1.852 42 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 42 A C 0.374 177.959 177.584 0.002 0.000 1.215 42 A CA 2.147 54.186 52.037 0.004 0.000 0.641 42 A CB -1.982 17.021 19.000 0.004 0.000 0.838 42 A HN 0.435 nan 8.150 nan 0.000 0.450 43 P HA -0.178 nan 4.420 nan 0.000 0.218 43 P C 1.650 178.950 177.300 -0.001 0.000 1.154 43 P CA 1.923 65.022 63.100 -0.001 0.000 0.872 43 P CB -0.266 31.433 31.700 -0.003 0.000 0.790 44 V N 0.266 120.179 119.914 -0.001 0.000 2.231 44 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 44 V C 2.481 178.575 176.094 -0.000 0.000 1.054 44 V CA 2.507 64.806 62.300 -0.001 0.000 1.015 44 V CB -1.933 29.890 31.823 -0.001 0.000 0.638 44 V HN 0.145 nan 8.190 nan 0.000 0.444 45 A N 0.588 123.409 122.820 0.002 0.000 1.927 45 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 45 A C 2.418 180.004 177.584 0.002 0.000 1.185 45 A CA 2.435 54.473 52.037 0.003 0.000 0.639 45 A CB -1.446 17.557 19.000 0.006 0.000 0.820 45 A HN 0.608 nan 8.150 nan 0.000 0.451 46 G N -0.649 108.152 108.800 0.002 0.000 2.459 46 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 46 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 46 G C 1.824 176.723 174.900 -0.002 0.000 1.183 46 G CA 1.834 46.934 45.100 0.001 0.000 0.776 46 G HN 0.930 nan 8.290 nan 0.000 0.552 47 A N 1.259 124.077 122.820 -0.003 0.000 1.873 47 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 47 A C 2.874 180.454 177.584 -0.007 0.000 1.193 47 A CA 2.845 54.879 52.037 -0.005 0.000 0.629 47 A CB -1.053 17.944 19.000 -0.005 0.000 0.826 47 A HN 0.977 nan 8.150 nan 0.000 0.447 48 A N -0.264 122.553 122.820 -0.005 0.000 1.883 48 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 48 A C 2.570 180.149 177.584 -0.008 0.000 1.186 48 A CA 2.554 54.587 52.037 -0.006 0.000 0.624 48 A CB -1.255 17.744 19.000 -0.003 0.000 0.822 48 A HN 1.224 nan 8.150 nan 0.000 0.444 49 A N -0.468 122.349 122.820 -0.005 0.000 1.873 49 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 49 A C 2.537 180.114 177.584 -0.012 0.000 1.193 49 A CA 2.416 54.450 52.037 -0.004 0.000 0.629 49 A CB -1.690 17.311 19.000 0.001 0.000 0.826 49 A HN 0.922 nan 8.150 nan 0.000 0.447 50 G N -0.533 108.260 108.800 -0.011 0.000 2.553 50 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 50 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 50 G C 1.845 176.729 174.900 -0.026 0.000 1.195 50 G CA 2.327 47.417 45.100 -0.016 0.000 0.779 50 G HN 1.070 nan 8.290 nan 0.000 0.577 51 A N 1.315 124.121 122.820 -0.023 0.000 1.909 51 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 51 A C 2.895 180.453 177.584 -0.042 0.000 1.223 51 A CA 3.307 55.327 52.037 -0.028 0.000 0.658 51 A CB -1.203 17.785 19.000 -0.021 0.000 0.831 51 A HN 1.225 nan 8.150 nan 0.000 0.462 52 A N -1.082 121.714 122.820 -0.040 0.000 1.892 52 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 52 A C 2.123 179.649 177.584 -0.096 0.000 1.188 52 A CA 2.004 54.006 52.037 -0.058 0.000 0.631 52 A CB -0.752 18.226 19.000 -0.036 0.000 0.822 52 A HN 0.726 nan 8.150 nan 0.000 0.447 53 Q N -0.682 119.073 119.800 -0.075 0.000 1.985 53 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 53 Q C 2.121 178.057 176.000 -0.107 0.000 0.996 53 Q CA 1.849 57.598 55.803 -0.090 0.000 0.851 53 Q CB -0.367 28.343 28.738 -0.048 0.000 0.921 53 Q HN 0.770 nan 8.270 nan 0.000 0.418 54 E N 0.663 120.820 120.200 -0.073 0.000 2.097 54 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 54 E C 2.002 178.551 176.600 -0.085 0.000 1.000 54 E CA 1.303 57.663 56.400 -0.066 0.000 0.804 54 E CB -0.027 29.646 29.700 -0.044 0.000 0.740 54 E HN 0.371 nan 8.360 nan 0.000 0.454 55 E N -0.069 120.075 120.200 -0.092 0.000 2.001 55 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 55 E C 1.238 177.746 176.600 -0.153 0.000 0.994 55 E CA 1.065 57.406 56.400 -0.099 0.000 0.815 55 E CB 0.174 29.826 29.700 -0.080 0.000 0.770 55 E HN 0.006 nan 8.360 nan 0.000 0.453 56 K N -1.696 118.561 120.400 -0.237 0.000 2.846 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.155 56 K C -0.081 176.250 176.600 -0.450 0.000 1.213 56 K CA 0.707 56.736 56.287 -0.431 0.000 0.758 56 K CB -0.450 31.883 32.500 -0.278 0.000 2.489 56 K HN 0.228 nan 8.250 nan 0.000 0.710 57 T N 0.113 114.542 114.554 -0.209 0.000 3.607 57 T HA 0.417 4.767 4.350 -0.000 0.000 0.225 57 T C -0.418 174.251 174.700 -0.051 0.000 0.904 57 T CA 0.071 62.124 62.100 -0.079 0.000 0.962 57 T CB -0.062 68.789 68.868 -0.029 0.000 1.221 57 T HN 0.175 nan 8.240 nan 0.000 0.641 58 E N 0.025 120.155 120.200 -0.118 0.000 3.194 58 E HA 0.209 4.559 4.350 -0.000 0.000 0.312 58 E C -1.658 174.875 176.600 -0.112 0.000 1.159 58 E CA -0.639 55.778 56.400 0.027 0.000 0.913 58 E CB 0.643 30.339 29.700 -0.006 0.000 1.131 58 E HN 0.324 nan 8.360 nan 0.000 0.487 59 F N 0.738 120.690 119.950 0.003 0.000 2.613 59 F HA 0.551 5.078 4.527 -0.000 0.000 0.342 59 F C -0.022 175.781 175.800 0.004 0.000 1.066 59 F CA -0.624 57.378 58.000 0.003 0.000 1.002 59 F CB 1.262 40.263 39.000 0.002 0.000 1.319 59 F HN 0.203 nan 8.300 nan 0.000 0.495 60 D N 0.269 120.795 120.400 0.210 0.000 2.542 60 D HA 0.439 5.079 4.640 -0.000 0.000 0.252 60 D C -1.212 175.155 176.300 0.113 0.000 1.222 60 D CA -0.087 53.983 54.000 0.118 0.000 0.895 60 D CB 1.945 42.784 40.800 0.066 0.000 1.207 60 D HN 0.095 nan 8.370 nan 0.000 0.558 61 V N 3.517 123.481 119.914 0.085 0.000 2.389 61 V HA 0.279 4.399 4.120 -0.000 0.000 0.264 61 V C 0.118 176.243 176.094 0.051 0.000 1.049 61 V CA -0.402 61.932 62.300 0.057 0.000 0.932 61 V CB 1.019 32.861 31.823 0.032 0.000 1.011 61 V HN 0.292 nan 8.190 nan 0.000 0.475 62 V N 6.689 126.634 119.914 0.050 0.000 2.547 62 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 62 V C 0.040 176.165 176.094 0.052 0.000 1.040 62 V CA -0.718 61.614 62.300 0.053 0.000 0.913 62 V CB 2.016 33.869 31.823 0.050 0.000 0.992 62 V HN 0.617 nan 8.190 nan 0.000 0.449 63 L N 4.618 125.889 121.223 0.081 0.000 2.265 63 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 63 L C 1.197 178.137 176.870 0.118 0.000 1.058 63 L CA -0.214 54.691 54.840 0.109 0.000 0.809 63 L CB 1.002 43.211 42.059 0.250 0.000 1.179 63 L HN 0.680 nan 8.230 nan 0.000 0.429 64 K N 1.494 121.943 120.400 0.082 0.000 2.361 64 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 64 K C 0.007 176.675 176.600 0.113 0.000 1.039 64 K CA 0.317 56.650 56.287 0.076 0.000 1.001 64 K CB 0.348 32.873 32.500 0.041 0.000 0.795 64 K HN 0.791 nan 8.250 nan 0.000 0.495 65 S N -0.838 114.974 115.700 0.187 0.000 2.732 65 S HA 0.223 4.693 4.470 -0.000 0.000 0.276 65 S C -1.450 173.385 174.600 0.391 0.000 0.917 65 S CA -1.106 57.264 58.200 0.285 0.000 0.985 65 S CB -0.031 63.256 63.200 0.144 0.000 1.244 65 S HN -0.033 nan 8.310 nan 0.000 0.458 66 F N 0.659 120.611 119.950 0.003 0.000 2.508 66 F HA 0.868 5.395 4.527 0.000 0.000 0.325 66 F C 0.944 176.745 175.800 0.002 0.000 1.090 66 F CA -0.151 57.850 58.000 0.002 0.000 0.945 66 F CB 2.373 41.374 39.000 0.002 0.000 1.156 66 F HN 1.128 nan 8.300 nan 0.000 0.463 67 G N 1.020 109.899 108.800 0.132 0.000 2.744 67 G HA2 0.445 4.405 3.960 -0.000 0.000 0.286 67 G HA3 0.445 4.405 3.960 -0.000 0.000 0.286 67 G C -0.707 174.225 174.900 0.053 0.000 1.497 67 G CA -0.599 44.548 45.100 0.078 0.000 1.070 67 G HN 0.658 nan 8.290 nan 0.000 0.539 68 Q N 0.475 120.308 119.800 0.055 0.000 2.439 68 Q HA -0.194 4.146 4.340 -0.000 0.000 0.247 68 Q C 0.125 176.150 176.000 0.041 0.000 0.899 68 Q CA 1.284 57.111 55.803 0.040 0.000 1.201 68 Q CB -0.779 27.973 28.738 0.023 0.000 1.608 68 Q HN 0.621 nan 8.270 nan 0.000 0.563 69 N N -1.019 117.721 118.700 0.066 0.000 2.528 69 N HA 0.070 4.810 4.740 -0.000 0.000 0.266 69 N C 0.053 175.642 175.510 0.132 0.000 1.528 69 N CA -0.116 52.973 53.050 0.065 0.000 0.959 69 N CB 0.475 38.977 38.487 0.024 0.000 1.430 69 N HN 0.116 nan 8.380 nan 0.000 0.511 70 K N 0.510 121.015 120.400 0.175 0.000 2.103 70 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 70 K C 1.754 178.463 176.600 0.181 0.000 1.048 70 K CA 1.053 57.494 56.287 0.257 0.000 0.930 70 K CB 0.322 32.892 32.500 0.117 0.000 0.716 70 K HN 0.210 nan 8.250 nan 0.000 0.444 71 I N 2.007 122.637 120.570 0.100 0.000 2.045 71 I HA -0.400 3.770 4.170 -0.000 0.000 0.233 71 I C 2.786 178.951 176.117 0.081 0.000 1.048 71 I CA 1.707 63.049 61.300 0.070 0.000 1.313 71 I CB -0.888 37.138 38.000 0.044 0.000 1.043 71 I HN 0.272 nan 8.210 nan 0.000 0.393 72 Q N 0.999 120.837 119.800 0.064 0.000 2.096 72 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 72 Q C 2.219 178.256 176.000 0.061 0.000 0.993 72 Q CA 2.102 57.933 55.803 0.048 0.000 0.862 72 Q CB -1.074 27.680 28.738 0.026 0.000 0.915 72 Q HN 0.426 nan 8.270 nan 0.000 0.416 73 V N 1.680 121.646 119.914 0.087 0.000 2.295 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 73 V C 2.401 178.628 176.094 0.221 0.000 1.049 73 V CA 1.792 64.136 62.300 0.073 0.000 1.024 73 V CB -0.693 31.075 31.823 -0.092 0.000 0.648 73 V HN 0.340 nan 8.190 nan 0.000 0.447 74 I N -0.108 120.645 120.570 0.306 0.000 2.264 74 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 74 I C 2.583 178.772 176.117 0.119 0.000 1.111 74 I CA 1.679 63.109 61.300 0.217 0.000 1.382 74 I CB -0.495 37.569 38.000 0.107 0.000 1.060 74 I HN 0.344 nan 8.210 nan 0.000 0.418 75 K N 0.494 120.946 120.400 0.087 0.000 2.020 75 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 75 K C 2.058 178.687 176.600 0.047 0.000 1.050 75 K CA 1.547 57.866 56.287 0.053 0.000 0.929 75 K CB -0.543 31.980 32.500 0.038 0.000 0.714 75 K HN 0.135 nan 8.250 nan 0.000 0.443 76 V N 1.441 121.383 119.914 0.046 0.000 2.255 76 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 76 V C 2.383 178.502 176.094 0.042 0.000 1.051 76 V CA 1.813 64.130 62.300 0.028 0.000 1.018 76 V CB -0.461 31.362 31.823 0.000 0.000 0.641 76 V HN 0.122 nan 8.190 nan 0.000 0.445 77 V N -0.057 119.904 119.914 0.078 0.000 2.287 77 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 77 V C 2.546 178.677 176.094 0.062 0.000 1.053 77 V CA 2.223 64.576 62.300 0.089 0.000 1.027 77 V CB -0.931 30.990 31.823 0.164 0.000 0.646 77 V HN 0.478 nan 8.190 nan 0.000 0.447 78 R N 0.220 120.755 120.500 0.058 0.000 2.082 78 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 78 R C 2.371 178.689 176.300 0.030 0.000 1.136 78 R CA 2.111 58.234 56.100 0.039 0.000 0.935 78 R CB -0.513 29.808 30.300 0.035 0.000 0.842 78 R HN 0.633 nan 8.270 nan 0.000 0.430 79 E N 0.643 120.859 120.200 0.027 0.000 2.058 79 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 79 E C 2.129 178.740 176.600 0.018 0.000 0.997 79 E CA 1.164 57.575 56.400 0.019 0.000 0.801 79 E CB -0.239 29.471 29.700 0.016 0.000 0.746 79 E HN 0.313 nan 8.360 nan 0.000 0.450 80 I N 1.091 121.673 120.570 0.021 0.000 2.118 80 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 80 I C 2.695 178.824 176.117 0.020 0.000 1.070 80 I CA 1.947 63.258 61.300 0.019 0.000 1.327 80 I CB -0.231 37.781 38.000 0.020 0.000 1.034 80 I HN 0.304 nan 8.210 nan 0.000 0.405 81 T N -2.753 111.816 114.554 0.026 0.000 3.037 81 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 81 T C 1.256 175.968 174.700 0.020 0.000 1.073 81 T CA 0.441 62.556 62.100 0.024 0.000 1.091 81 T CB 0.574 69.459 68.868 0.029 0.000 0.935 81 T HN 0.552 nan 8.240 nan 0.000 0.488 82 G N 1.471 110.283 108.800 0.020 0.000 2.325 82 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.248 82 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.248 82 G C -0.395 174.514 174.900 0.016 0.000 1.108 82 G CA -0.237 44.873 45.100 0.016 0.000 0.881 82 G HN 0.627 nan 8.290 nan 0.000 0.494 83 L N 0.702 121.935 121.223 0.018 0.000 2.313 83 L HA 0.672 5.012 4.340 -0.000 0.000 0.283 83 L C 1.466 178.344 176.870 0.013 0.000 1.013 83 L CA -0.612 54.237 54.840 0.016 0.000 0.816 83 L CB 1.542 43.612 42.059 0.019 0.000 1.236 83 L HN 0.361 nan 8.230 nan 0.000 0.419 84 G N 2.241 111.046 108.800 0.009 0.000 2.825 84 G HA2 0.032 3.992 3.960 -0.000 0.000 0.241 84 G HA3 0.032 3.992 3.960 -0.000 0.000 0.241 84 G C 1.067 175.971 174.900 0.007 0.000 1.239 84 G CA -0.387 44.717 45.100 0.007 0.000 0.859 84 G HN 0.671 nan 8.290 nan 0.000 0.598 85 L N 0.158 121.384 121.223 0.005 0.000 1.944 85 L HA -0.186 4.154 4.340 -0.000 0.000 0.218 85 L C 3.027 179.897 176.870 -0.002 0.000 1.075 85 L CA 2.090 56.933 54.840 0.004 0.000 0.767 85 L CB -0.709 41.352 42.059 0.003 0.000 0.890 85 L HN 0.593 nan 8.230 nan 0.000 0.434 86 K N 0.259 120.657 120.400 -0.004 0.000 2.015 86 K HA -0.241 4.079 4.320 -0.000 0.000 0.216 86 K C 2.025 178.617 176.600 -0.013 0.000 1.052 86 K CA 2.158 58.438 56.287 -0.010 0.000 0.937 86 K CB -0.320 32.175 32.500 -0.008 0.000 0.719 86 K HN 0.379 nan 8.250 nan 0.000 0.446 87 E N 0.391 120.586 120.200 -0.008 0.000 2.065 87 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 87 E C 2.096 178.690 176.600 -0.009 0.000 1.016 87 E CA 1.369 57.765 56.400 -0.007 0.000 0.818 87 E CB -0.261 29.438 29.700 -0.001 0.000 0.749 87 E HN 0.383 nan 8.360 nan 0.000 0.453 88 A N 1.658 124.477 122.820 -0.002 0.000 1.873 88 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 88 A C 2.027 179.599 177.584 -0.020 0.000 1.193 88 A CA 1.868 53.908 52.037 0.004 0.000 0.629 88 A CB -0.442 18.568 19.000 0.017 0.000 0.826 88 A HN 0.071 nan 8.150 nan 0.000 0.447 89 K N -0.746 119.635 120.400 -0.032 0.000 2.032 89 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 89 K C 1.789 178.330 176.600 -0.098 0.000 1.048 89 K CA 1.710 57.955 56.287 -0.071 0.000 0.927 89 K CB -0.360 32.107 32.500 -0.054 0.000 0.712 89 K HN 0.460 nan 8.250 nan 0.000 0.441 90 D N 0.888 121.249 120.400 -0.064 0.000 2.103 90 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 90 D C 1.888 178.144 176.300 -0.073 0.000 0.997 90 D CA 1.130 55.092 54.000 -0.062 0.000 0.833 90 D CB -0.178 40.599 40.800 -0.037 0.000 0.961 90 D HN 0.041 nan 8.370 nan 0.000 0.447 91 L N -0.064 121.128 121.223 -0.051 0.000 1.971 91 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 91 L C 2.548 179.369 176.870 -0.082 0.000 1.072 91 L CA 0.838 55.655 54.840 -0.038 0.000 0.758 91 L CB -0.717 41.340 42.059 -0.002 0.000 0.889 91 L HN 0.022 nan 8.230 nan 0.000 0.433 92 V N 0.190 120.024 119.914 -0.132 0.000 2.252 92 V HA -0.410 3.710 4.120 -0.000 0.000 0.255 92 V C 2.483 178.251 176.094 -0.543 0.000 1.071 92 V CA 2.364 64.435 62.300 -0.382 0.000 1.050 92 V CB -0.536 30.968 31.823 -0.532 0.000 0.654 92 V HN 0.510 nan 8.190 nan 0.000 0.448 93 E N -0.450 119.528 120.200 -0.370 0.000 2.038 93 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 93 E C 2.256 178.764 176.600 -0.153 0.000 1.000 93 E CA 1.591 57.831 56.400 -0.266 0.000 0.803 93 E CB -0.276 29.325 29.700 -0.165 0.000 0.750 93 E HN 0.604 nan 8.360 nan 0.000 0.448 94 K N 0.810 121.151 120.400 -0.098 0.000 2.173 94 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 94 K C 0.939 177.533 176.600 -0.010 0.000 1.046 94 K CA 0.672 56.934 56.287 -0.041 0.000 0.929 94 K CB -0.419 32.067 32.500 -0.023 0.000 0.720 94 K HN 0.074 nan 8.250 nan 0.000 0.453 95 A N 1.063 123.884 122.820 0.002 0.000 2.500 95 A HA 0.091 4.411 4.320 -0.000 0.000 0.281 95 A C 1.095 178.733 177.584 0.090 0.000 1.092 95 A CA 1.118 53.217 52.037 0.102 0.000 0.909 95 A CB -0.862 18.310 19.000 0.287 0.000 0.958 95 A HN 0.586 nan 8.150 nan 0.000 0.535 96 G N 1.176 110.017 108.800 0.068 0.000 3.617 96 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 96 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 96 G C 0.515 175.437 174.900 0.036 0.000 0.967 96 G CA 0.373 45.504 45.100 0.053 0.000 0.878 96 G HN 1.672 nan 8.290 nan 0.000 0.439 97 S N 1.723 117.441 115.700 0.029 0.000 2.600 97 S HA 0.505 4.975 4.470 -0.000 0.000 0.265 97 S C -0.598 174.017 174.600 0.025 0.000 1.325 97 S CA -0.209 58.004 58.200 0.021 0.000 1.002 97 S CB 1.996 65.205 63.200 0.014 0.000 0.921 97 S HN 0.178 nan 8.310 nan 0.000 0.554 98 P HA -0.092 nan 4.420 nan 0.000 0.217 98 P C 0.099 177.412 177.300 0.021 0.000 1.150 98 P CA 1.326 64.438 63.100 0.019 0.000 0.832 98 P CB -0.247 31.461 31.700 0.013 0.000 0.787 99 D N 0.241 120.653 120.400 0.019 0.000 2.363 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 99 D C 1.386 177.703 176.300 0.028 0.000 1.020 99 D CA 0.284 54.296 54.000 0.020 0.000 0.892 99 D CB -0.718 40.091 40.800 0.015 0.000 0.900 99 D HN 0.123 nan 8.370 nan 0.000 0.531 100 A N 0.607 123.448 122.820 0.035 0.000 2.081 100 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 100 A C 0.566 178.184 177.584 0.057 0.000 1.374 100 A CA 0.012 52.078 52.037 0.049 0.000 1.203 100 A CB -0.855 18.181 19.000 0.060 0.000 0.786 100 A HN 0.068 nan 8.150 nan 0.000 0.535 101 V N 1.218 121.160 119.914 0.047 0.000 2.341 101 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 101 V C 1.641 177.767 176.094 0.052 0.000 1.107 101 V CA 0.242 62.571 62.300 0.049 0.000 1.069 101 V CB -0.578 31.270 31.823 0.042 0.000 1.177 101 V HN 0.719 nan 8.190 nan 0.000 0.492 102 I N 2.919 123.526 120.570 0.062 0.000 2.315 102 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 102 I C 1.029 177.176 176.117 0.050 0.000 1.125 102 I CA 1.629 62.969 61.300 0.066 0.000 1.392 102 I CB 0.168 38.211 38.000 0.072 0.000 1.065 102 I HN 0.523 nan 8.210 nan 0.000 0.424 103 K N 0.655 121.082 120.400 0.045 0.000 2.656 103 K HA 0.222 4.542 4.320 -0.000 0.000 0.253 103 K C -0.994 175.634 176.600 0.048 0.000 1.002 103 K CA -0.302 56.009 56.287 0.041 0.000 0.880 103 K CB 1.776 34.296 32.500 0.034 0.000 1.232 103 K HN 0.072 nan 8.250 nan 0.000 0.456 104 S N 0.267 115.994 115.700 0.044 0.000 2.451 104 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 104 S C 0.535 175.163 174.600 0.047 0.000 1.116 104 S CA -0.204 58.025 58.200 0.048 0.000 1.093 104 S CB 1.530 64.751 63.200 0.036 0.000 1.017 104 S HN 0.861 nan 8.310 nan 0.000 0.482 105 G N 1.065 109.902 108.800 0.061 0.000 2.742 105 G HA2 0.007 3.967 3.960 -0.000 0.000 0.257 105 G HA3 0.007 3.967 3.960 -0.000 0.000 0.257 105 G C -0.621 174.318 174.900 0.065 0.000 1.143 105 G CA -0.314 44.821 45.100 0.057 0.000 1.064 105 G HN 1.358 nan 8.290 nan 0.000 0.529 106 V N 0.627 120.599 119.914 0.097 0.000 2.808 106 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 106 V C 0.895 177.064 176.094 0.125 0.000 1.099 106 V CA -0.363 61.986 62.300 0.081 0.000 0.920 106 V CB 1.894 33.751 31.823 0.056 0.000 1.014 106 V HN 1.221 nan 8.190 nan 0.000 0.425 107 S N 3.381 119.130 115.700 0.080 0.000 2.617 107 S HA 0.242 4.712 4.470 -0.000 0.000 0.255 107 S C 1.019 175.592 174.600 -0.044 0.000 1.318 107 S CA -0.286 57.966 58.200 0.087 0.000 0.978 107 S CB 0.634 63.860 63.200 0.042 0.000 0.961 107 S HN 0.704 nan 8.310 nan 0.000 0.582 108 K N 0.950 121.263 120.400 -0.145 0.000 2.009 108 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 108 K C 2.318 178.751 176.600 -0.278 0.000 1.049 108 K CA 2.027 58.034 56.287 -0.465 0.000 0.929 108 K CB -0.372 31.924 32.500 -0.340 0.000 0.714 108 K HN 0.669 nan 8.250 nan 0.000 0.440 109 E N 0.842 120.956 120.200 -0.144 0.000 2.023 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 109 E C 2.109 178.658 176.600 -0.086 0.000 1.003 109 E CA 1.472 57.812 56.400 -0.100 0.000 0.809 109 E CB -0.106 29.560 29.700 -0.058 0.000 0.755 109 E HN 0.346 nan 8.360 nan 0.000 0.449 110 E N 0.703 120.867 120.200 -0.060 0.000 2.085 110 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 110 E C 2.079 178.650 176.600 -0.049 0.000 0.994 110 E CA 1.029 57.405 56.400 -0.039 0.000 0.801 110 E CB -0.187 29.504 29.700 -0.014 0.000 0.743 110 E HN 0.250 nan 8.360 nan 0.000 0.453 111 A N 1.516 124.292 122.820 -0.072 0.000 1.877 111 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 111 A C 1.978 179.507 177.584 -0.092 0.000 1.186 111 A CA 1.559 53.553 52.037 -0.072 0.000 0.620 111 A CB -0.476 18.462 19.000 -0.104 0.000 0.822 111 A HN 0.171 nan 8.150 nan 0.000 0.443 112 E N -0.163 119.954 120.200 -0.139 0.000 2.070 112 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 112 E C 1.996 178.552 176.600 -0.074 0.000 1.004 112 E CA 1.527 57.859 56.400 -0.114 0.000 0.805 112 E CB -0.252 29.374 29.700 -0.123 0.000 0.744 112 E HN 0.742 nan 8.360 nan 0.000 0.451 113 E N 0.649 120.810 120.200 -0.064 0.000 2.026 113 E HA -0.245 4.105 4.350 -0.000 0.000 0.206 113 E C 2.252 178.829 176.600 -0.039 0.000 1.028 113 E CA 1.576 57.949 56.400 -0.045 0.000 0.845 113 E CB -0.402 29.276 29.700 -0.036 0.000 0.772 113 E HN 0.267 nan 8.360 nan 0.000 0.462 114 I N 1.397 121.948 120.570 -0.032 0.000 2.113 114 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 114 I C 2.393 178.491 176.117 -0.033 0.000 1.057 114 I CA 1.705 62.991 61.300 -0.023 0.000 1.314 114 I CB -0.511 37.484 38.000 -0.009 0.000 1.022 114 I HN 0.079 nan 8.210 nan 0.000 0.408 115 K N 1.066 121.444 120.400 -0.037 0.000 2.044 115 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 115 K C 2.114 178.681 176.600 -0.055 0.000 1.049 115 K CA 1.635 57.895 56.287 -0.044 0.000 0.927 115 K CB -0.289 32.186 32.500 -0.042 0.000 0.713 115 K HN 0.314 nan 8.250 nan 0.000 0.443 116 K N 1.190 121.559 120.400 -0.051 0.000 2.032 116 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 116 K C 2.120 178.688 176.600 -0.053 0.000 1.048 116 K CA 1.498 57.755 56.287 -0.050 0.000 0.927 116 K CB -0.093 32.381 32.500 -0.044 0.000 0.712 116 K HN 0.121 nan 8.250 nan 0.000 0.441 117 K N 0.890 121.261 120.400 -0.048 0.000 2.009 117 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 117 K C 2.206 178.764 176.600 -0.069 0.000 1.049 117 K CA 1.529 57.788 56.287 -0.046 0.000 0.929 117 K CB -0.310 32.171 32.500 -0.031 0.000 0.714 117 K HN 0.096 nan 8.250 nan 0.000 0.440 118 L N 0.818 121.988 121.223 -0.089 0.000 1.994 118 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 118 L C 2.320 179.075 176.870 -0.193 0.000 1.071 118 L CA 1.400 56.143 54.840 -0.162 0.000 0.745 118 L CB -0.847 41.105 42.059 -0.179 0.000 0.892 118 L HN 0.196 nan 8.230 nan 0.000 0.431 119 E N 0.759 120.873 120.200 -0.144 0.000 2.026 119 E HA -0.297 4.053 4.350 -0.000 0.000 0.206 119 E C 2.114 178.650 176.600 -0.106 0.000 1.028 119 E CA 2.057 58.383 56.400 -0.124 0.000 0.845 119 E CB -0.270 29.381 29.700 -0.082 0.000 0.772 119 E HN 0.509 nan 8.360 nan 0.000 0.462 120 E N 0.365 120.518 120.200 -0.078 0.000 2.065 120 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 120 E C 2.130 178.692 176.600 -0.064 0.000 1.016 120 E CA 1.125 57.490 56.400 -0.059 0.000 0.818 120 E CB -0.298 29.375 29.700 -0.045 0.000 0.749 120 E HN 0.309 nan 8.360 nan 0.000 0.453 121 A N 0.149 122.924 122.820 -0.075 0.000 1.971 121 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 121 A C 1.837 179.377 177.584 -0.073 0.000 1.182 121 A CA 2.005 54.002 52.037 -0.067 0.000 0.649 121 A CB -0.513 18.441 19.000 -0.078 0.000 0.818 121 A HN 0.487 nan 8.150 nan 0.000 0.458 122 G N -3.671 105.055 108.800 -0.123 0.000 2.321 122 G HA2 0.506 4.466 3.960 -0.000 0.000 0.219 122 G HA3 0.506 4.466 3.960 -0.000 0.000 0.219 122 G C -0.190 174.592 174.900 -0.197 0.000 1.057 122 G CA 0.160 45.197 45.100 -0.104 0.000 0.849 122 G HN 1.596 nan 8.290 nan 0.000 0.520 123 A N -0.303 122.330 122.820 -0.313 0.000 2.527 123 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 123 A C -0.631 176.804 177.584 -0.248 0.000 1.117 123 A CA -0.674 51.095 52.037 -0.446 0.000 0.723 123 A CB 1.465 19.792 19.000 -1.121 0.000 1.313 123 A HN 0.205 nan 8.150 nan 0.000 0.411 124 E N 0.258 120.357 120.200 -0.168 0.000 2.151 124 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 124 E C -0.976 175.580 176.600 -0.072 0.000 0.936 124 E CA -0.524 55.825 56.400 -0.085 0.000 0.777 124 E CB 1.914 31.595 29.700 -0.032 0.000 1.108 124 E HN 0.417 nan 8.360 nan 0.000 0.401 125 V N 2.096 121.975 119.914 -0.059 0.000 3.113 125 V HA 0.501 4.621 4.120 -0.000 0.000 0.316 125 V C -0.425 175.664 176.094 -0.009 0.000 1.125 125 V CA -0.884 61.396 62.300 -0.034 0.000 1.026 125 V CB 2.007 33.801 31.823 -0.049 0.000 1.080 125 V HN 0.793 nan 8.190 nan 0.000 0.444 126 E N 1.643 121.849 120.200 0.010 0.000 2.321 126 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 126 E C -1.469 175.157 176.600 0.042 0.000 0.902 126 E CA -0.979 55.434 56.400 0.022 0.000 0.758 126 E CB 2.032 31.748 29.700 0.027 0.000 1.213 126 E HN 0.641 nan 8.360 nan 0.000 0.426 127 L N 0.981 122.239 121.223 0.058 0.000 2.255 127 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 127 L C -0.150 176.817 176.870 0.161 0.000 1.046 127 L CA -1.072 53.836 54.840 0.114 0.000 0.816 127 L CB 0.638 42.759 42.059 0.103 0.000 1.197 127 L HN 0.482 nan 8.230 nan 0.000 0.427 128 K N 0.000 120.484 120.400 0.141 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.338 56.287 0.086 0.000 0.838 128 K CB 0.000 32.539 32.500 0.065 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543