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 2ig8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTAVRRIRAA ALPDLPDASW SNALLVGEEL VMSGMTAHPA TRQAAERGAA DATA SEQUENCE LDAHAQALVV LGKVKALLEA AGGHVGNLYK LNVYVTRIAD KDAIGRARQE DATA SEQUENCE FFAGQGTFPA STLVEVSGLV FPELLVEIDA WARLDIDLAN CD 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 T N 2.808 117.374 114.554 0.021 0.000 2.829 2 T HA 0.793 5.142 4.350 -0.001 0.000 0.280 2 T C -0.359 174.356 174.700 0.024 0.000 0.999 2 T CA -0.411 61.703 62.100 0.024 0.000 0.983 2 T CB 1.603 70.489 68.868 0.029 0.000 0.968 2 T HN 0.746 nan 8.240 nan 0.000 0.446 3 A N 2.497 125.331 122.820 0.024 0.000 2.440 3 A HA 0.587 4.907 4.320 -0.001 0.000 0.251 3 A C 0.382 177.982 177.584 0.026 0.000 1.089 3 A CA -0.534 51.517 52.037 0.022 0.000 0.779 3 A CB -0.036 18.976 19.000 0.021 0.000 1.022 3 A HN 0.967 nan 8.150 nan 0.000 0.492 4 V N 1.045 120.973 119.914 0.024 0.000 2.448 4 V HA 0.826 4.946 4.120 -0.001 0.000 0.295 4 V C -0.346 175.761 176.094 0.021 0.000 1.025 4 V CA -0.879 61.437 62.300 0.025 0.000 0.859 4 V CB 1.271 33.110 31.823 0.026 0.000 0.988 4 V HN 0.999 nan 8.190 nan 0.000 0.431 5 R N 4.080 124.593 120.500 0.022 0.000 2.534 5 R HA 0.539 4.879 4.340 -0.001 0.000 0.301 5 R C -0.325 175.985 176.300 0.017 0.000 0.961 5 R CA -0.759 55.351 56.100 0.018 0.000 0.871 5 R CB 1.643 31.954 30.300 0.019 0.000 1.170 5 R HN 0.927 nan 8.270 nan 0.000 0.446 6 R N 5.045 125.552 120.500 0.012 0.000 2.347 6 R HA 0.207 4.546 4.340 -0.001 0.000 0.304 6 R C -0.366 175.941 176.300 0.011 0.000 1.072 6 R CA -0.353 55.753 56.100 0.011 0.000 0.980 6 R CB 0.561 30.864 30.300 0.004 0.000 0.986 6 R HN 0.509 nan 8.270 nan 0.000 0.448 7 I N 4.840 125.418 120.570 0.014 0.000 2.353 7 I HA 0.297 4.467 4.170 -0.001 0.000 0.293 7 I C 0.367 176.492 176.117 0.013 0.000 0.992 7 I CA -0.346 60.963 61.300 0.015 0.000 1.268 7 I CB 1.372 39.383 38.000 0.019 0.000 1.387 7 I HN 0.475 nan 8.210 nan 0.000 0.478 8 R N 4.110 124.617 120.500 0.011 0.000 2.388 8 R HA 0.627 4.967 4.340 -0.001 0.000 0.314 8 R C -0.551 175.756 176.300 0.011 0.000 0.959 8 R CA -0.520 55.585 56.100 0.009 0.000 0.851 8 R CB 1.948 32.249 30.300 0.002 0.000 1.168 8 R HN 0.762 nan 8.270 nan 0.000 0.472 9 A N 2.114 124.942 122.820 0.014 0.000 2.320 9 A HA 0.497 4.817 4.320 -0.001 0.000 0.287 9 A C 1.174 178.764 177.584 0.010 0.000 1.181 9 A CA -0.152 51.894 52.037 0.014 0.000 0.831 9 A CB 1.006 20.017 19.000 0.018 0.000 1.102 9 A HN 0.928 nan 8.150 nan 0.000 0.513 10 A N 2.724 125.548 122.820 0.006 0.000 1.940 10 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 10 A C 2.134 179.718 177.584 0.000 0.000 1.176 10 A CA 2.204 54.242 52.037 0.002 0.000 0.631 10 A CB -0.642 18.358 19.000 0.000 0.000 0.814 10 A HN 1.699 nan 8.150 nan 0.000 0.446 11 A N -1.292 121.529 122.820 0.002 0.000 2.206 11 A HA 0.397 4.716 4.320 -0.001 0.000 0.211 11 A C 0.884 178.471 177.584 0.006 0.000 1.158 11 A CA 0.553 52.590 52.037 -0.000 0.000 0.761 11 A CB -0.315 18.684 19.000 -0.001 0.000 0.801 11 A HN 0.437 nan 8.150 nan 0.000 0.473 12 L N 1.142 122.374 121.223 0.014 0.000 2.625 12 L HA 0.271 4.611 4.340 -0.001 0.000 0.255 12 L C -2.716 174.169 176.870 0.026 0.000 1.493 12 L CA -1.527 53.332 54.840 0.031 0.000 0.796 12 L CB 1.318 43.402 42.059 0.042 0.000 1.064 12 L HN 0.040 nan 8.230 nan 0.000 0.516 13 P HA 0.097 nan 4.420 nan 0.000 0.275 13 P C -0.834 176.449 177.300 -0.029 0.000 1.228 13 P CA -0.139 62.955 63.100 -0.010 0.000 0.786 13 P CB 1.237 32.927 31.700 -0.017 0.000 0.927 14 D N 2.862 123.224 120.400 -0.064 0.000 2.374 14 D HA 0.207 4.847 4.640 -0.001 0.000 0.240 14 D C 0.499 176.706 176.300 -0.155 0.000 1.229 14 D CA 0.040 53.951 54.000 -0.148 0.000 0.895 14 D CB 0.594 41.291 40.800 -0.172 0.000 1.046 14 D HN 0.254 nan 8.370 nan 0.000 0.498 15 L N 3.620 124.742 121.223 -0.169 0.000 2.453 15 L HA 0.152 4.492 4.340 -0.001 0.000 0.261 15 L C -0.971 175.801 176.870 -0.162 0.000 1.179 15 L CA -1.477 53.287 54.840 -0.126 0.000 0.813 15 L CB 0.471 42.484 42.059 -0.076 0.000 1.110 15 L HN 0.146 nan 8.230 nan 0.000 0.466 16 P HA -0.176 nan 4.420 nan 0.000 0.215 16 P C 0.688 177.918 177.300 -0.116 0.000 1.153 16 P CA 1.250 64.291 63.100 -0.099 0.000 0.853 16 P CB -0.037 31.626 31.700 -0.061 0.000 0.788 17 D N -0.343 119.993 120.400 -0.107 0.000 2.309 17 D HA -0.049 4.590 4.640 -0.001 0.000 0.212 17 D C 0.736 176.921 176.300 -0.191 0.000 0.968 17 D CA 0.348 54.288 54.000 -0.100 0.000 0.882 17 D CB -0.415 40.359 40.800 -0.042 0.000 0.918 17 D HN 0.124 nan 8.370 nan 0.000 0.503 18 A N 1.362 123.960 122.820 -0.371 0.000 2.409 18 A HA 0.301 4.621 4.320 -0.001 0.000 0.262 18 A C 0.914 178.152 177.584 -0.577 0.000 1.113 18 A CA -0.445 51.100 52.037 -0.821 0.000 0.790 18 A CB 0.482 18.677 19.000 -1.342 0.000 1.046 18 A HN 0.154 nan 8.150 nan 0.000 0.496 19 S N 1.079 116.574 115.700 -0.342 0.000 2.526 19 S HA 0.447 4.917 4.470 -0.001 0.000 0.247 19 S C -0.492 174.226 174.600 0.197 0.000 1.076 19 S CA -0.495 57.697 58.200 -0.013 0.000 1.105 19 S CB -1.032 62.236 63.200 0.112 0.000 0.793 19 S HN 1.039 nan 8.310 nan 0.000 0.458 20 W N -1.274 120.018 121.300 -0.014 0.000 3.137 20 W HA 0.781 5.441 4.660 -0.000 0.000 0.324 20 W C -1.353 175.157 176.519 -0.015 0.000 1.253 20 W CA -0.947 56.386 57.345 -0.019 0.000 1.183 20 W CB 0.421 29.864 29.460 -0.027 0.000 1.424 20 W HN -0.144 nan 8.180 nan 0.000 0.566 21 S N 1.245 117.056 115.700 0.185 0.000 2.462 21 S HA 0.183 4.653 4.470 -0.001 0.000 0.294 21 S C 0.574 175.301 174.600 0.211 0.000 1.144 21 S CA -0.641 57.618 58.200 0.099 0.000 1.088 21 S CB 1.058 64.290 63.200 0.052 0.000 1.009 21 S HN 0.641 nan 8.310 nan 0.000 0.484 22 N N 1.670 120.472 118.700 0.171 0.000 2.166 22 N HA 0.028 4.767 4.740 -0.001 0.000 0.186 22 N C 0.259 175.813 175.510 0.073 0.000 1.019 22 N CA 0.684 53.834 53.050 0.168 0.000 0.856 22 N CB 0.105 38.668 38.487 0.128 0.000 0.993 22 N HN 0.645 nan 8.380 nan 0.000 0.426 23 A N 0.445 123.293 122.820 0.046 0.000 2.513 23 A HA 0.615 4.934 4.320 -0.001 0.000 0.296 23 A C -1.641 175.953 177.584 0.017 0.000 1.052 23 A CA -0.550 51.497 52.037 0.017 0.000 0.714 23 A CB 1.100 20.108 19.000 0.014 0.000 1.279 23 A HN 0.024 nan 8.150 nan 0.000 0.397 24 L N 2.350 123.580 121.223 0.011 0.000 2.409 24 L HA 0.505 4.844 4.340 -0.001 0.000 0.272 24 L C -1.005 175.879 176.870 0.023 0.000 0.980 24 L CA -0.788 54.063 54.840 0.018 0.000 0.826 24 L CB 2.015 44.087 42.059 0.021 0.000 1.268 24 L HN 0.669 nan 8.230 nan 0.000 0.407 25 L N 4.988 126.228 121.223 0.028 0.000 2.261 25 L HA 0.430 4.769 4.340 -0.001 0.000 0.289 25 L C -0.581 176.313 176.870 0.040 0.000 1.059 25 L CA 0.024 54.886 54.840 0.036 0.000 0.816 25 L CB 1.217 43.296 42.059 0.034 0.000 1.191 25 L HN 0.310 nan 8.230 nan 0.000 0.431 26 V N 7.242 127.187 119.914 0.051 0.000 2.275 26 V HA 0.657 4.777 4.120 -0.001 0.000 0.272 26 V C 1.053 177.182 176.094 0.058 0.000 1.028 26 V CA 0.234 62.566 62.300 0.053 0.000 0.810 26 V CB -0.050 31.811 31.823 0.063 0.000 1.043 26 V HN 1.091 nan 8.190 nan 0.000 0.453 27 G N 4.802 113.630 108.800 0.047 0.000 2.602 27 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.310 27 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.310 27 G C 0.717 175.647 174.900 0.049 0.000 1.183 27 G CA 0.657 45.783 45.100 0.044 0.000 0.979 27 G HN 0.556 nan 8.290 nan 0.000 0.545 28 E N 1.557 121.791 120.200 0.055 0.000 2.452 28 E HA 0.159 4.508 4.350 -0.001 0.000 0.197 28 E C 0.967 177.619 176.600 0.087 0.000 1.022 28 E CA 0.474 56.911 56.400 0.061 0.000 0.890 28 E CB 0.528 30.259 29.700 0.052 0.000 0.918 28 E HN 0.531 nan 8.360 nan 0.000 0.496 29 E N 1.339 121.601 120.200 0.102 0.000 2.223 29 E HA 0.144 4.493 4.350 -0.001 0.000 0.282 29 E C -1.037 175.632 176.600 0.115 0.000 1.046 29 E CA -0.373 56.117 56.400 0.150 0.000 0.857 29 E CB 0.519 30.325 29.700 0.177 0.000 1.055 29 E HN -0.120 nan 8.360 nan 0.000 0.409 30 L N 6.511 127.801 121.223 0.112 0.000 2.270 30 L HA 0.322 4.661 4.340 -0.001 0.000 0.286 30 L C -1.302 175.577 176.870 0.016 0.000 1.059 30 L CA -0.545 54.328 54.840 0.056 0.000 0.839 30 L CB 0.916 42.999 42.059 0.040 0.000 1.221 30 L HN 0.410 nan 8.230 nan 0.000 0.431 31 V N 6.679 126.589 119.914 -0.007 0.000 2.461 31 V HA 0.406 4.526 4.120 -0.001 0.000 0.275 31 V C 0.422 176.442 176.094 -0.124 0.000 1.047 31 V CA -0.138 62.108 62.300 -0.092 0.000 0.955 31 V CB 1.169 32.965 31.823 -0.045 0.000 0.988 31 V HN 0.758 nan 8.190 nan 0.000 0.471 32 M N 2.765 122.226 119.600 -0.231 0.000 2.530 32 M HA 0.425 4.905 4.480 -0.001 0.000 0.307 32 M C -0.037 176.148 176.300 -0.191 0.000 1.161 32 M CA -0.262 54.937 55.300 -0.167 0.000 0.903 32 M CB 2.516 35.019 32.600 -0.161 0.000 1.711 32 M HN 0.576 nan 8.290 nan 0.000 0.451 33 S N 0.777 116.421 115.700 -0.093 0.000 2.593 33 S HA 0.396 4.865 4.470 -0.001 0.000 0.269 33 S C 0.358 174.876 174.600 -0.137 0.000 1.334 33 S CA -0.628 57.503 58.200 -0.115 0.000 1.015 33 S CB 0.902 64.075 63.200 -0.046 0.000 0.912 33 S HN 0.841 nan 8.310 nan 0.000 0.541 34 G N 1.872 110.573 108.800 -0.165 0.000 2.353 34 G HA2 0.314 4.273 3.960 -0.001 0.000 0.239 34 G HA3 0.314 4.273 3.960 -0.001 0.000 0.239 34 G C -0.376 174.473 174.900 -0.084 0.000 1.295 34 G CA -0.213 44.819 45.100 -0.113 0.000 0.884 34 G HN 0.419 nan 8.290 nan 0.000 0.537 35 M N 1.443 121.017 119.600 -0.043 0.000 2.508 35 M HA 0.466 4.946 4.480 -0.001 0.000 0.327 35 M C 0.411 176.712 176.300 0.001 0.000 1.160 35 M CA -0.548 54.741 55.300 -0.017 0.000 0.980 35 M CB 1.868 34.451 32.600 -0.029 0.000 1.693 35 M HN 0.717 nan 8.290 nan 0.000 0.452 36 T N -1.592 112.983 114.554 0.035 0.000 2.887 36 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 36 T C 0.414 175.154 174.700 0.067 0.000 1.087 36 T CA -0.462 61.675 62.100 0.061 0.000 1.009 36 T CB 1.732 70.669 68.868 0.114 0.000 1.203 36 T HN 0.625 nan 8.240 nan 0.000 0.518 37 A N 0.047 122.908 122.820 0.068 0.000 2.251 37 A HA 0.236 4.556 4.320 -0.001 0.000 0.209 37 A C 0.724 178.342 177.584 0.056 0.000 1.187 37 A CA 0.235 52.296 52.037 0.039 0.000 0.823 37 A CB -1.311 17.701 19.000 0.020 0.000 0.846 37 A HN 0.969 nan 8.150 nan 0.000 0.486 38 H N 0.785 119.864 119.070 0.016 0.000 2.683 38 H HA 0.313 4.869 4.556 -0.001 0.000 0.339 38 H C -1.678 173.630 175.328 -0.034 0.000 1.081 38 H CA -1.196 54.832 56.048 -0.033 0.000 1.432 38 H CB 1.190 30.938 29.762 -0.023 0.000 1.462 38 H HN 0.044 nan 8.280 nan 0.000 0.557 39 P HA 0.103 nan 4.420 nan 0.000 0.255 39 P C 0.765 177.843 177.300 -0.369 0.000 1.248 39 P CA 0.665 63.170 63.100 -0.991 0.000 0.807 39 P CB 0.236 31.423 31.700 -0.856 0.000 1.150 40 A N 1.215 123.915 122.820 -0.200 0.000 1.948 40 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 40 A C 2.242 179.786 177.584 -0.067 0.000 1.177 40 A CA 2.666 54.639 52.037 -0.106 0.000 0.636 40 A CB -1.872 17.089 19.000 -0.066 0.000 0.815 40 A HN 0.391 nan 8.150 nan 0.000 0.449 41 T N -2.005 112.526 114.554 -0.038 0.000 2.821 41 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 41 T C 1.925 176.629 174.700 0.007 0.000 1.046 41 T CA 1.434 63.540 62.100 0.009 0.000 1.139 41 T CB -0.247 68.657 68.868 0.060 0.000 0.871 41 T HN 0.434 nan 8.240 nan 0.000 0.454 42 R N 1.557 122.049 120.500 -0.013 0.000 2.061 42 R HA -0.025 4.315 4.340 -0.001 0.000 0.230 42 R C 2.646 178.925 176.300 -0.035 0.000 1.140 42 R CA 2.090 58.181 56.100 -0.016 0.000 0.940 42 R CB -1.096 29.175 30.300 -0.049 0.000 0.839 42 R HN 0.621 nan 8.270 nan 0.000 0.429 43 Q N -0.499 119.262 119.800 -0.066 0.000 2.045 43 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 43 Q C 1.911 177.894 176.000 -0.028 0.000 0.991 43 Q CA 2.390 58.163 55.803 -0.050 0.000 0.851 43 Q CB -0.394 28.307 28.738 -0.062 0.000 0.911 43 Q HN 0.461 nan 8.270 nan 0.000 0.418 44 A N 0.507 123.312 122.820 -0.025 0.000 1.940 44 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 44 A C 2.237 179.820 177.584 -0.002 0.000 1.176 44 A CA 1.910 53.940 52.037 -0.011 0.000 0.631 44 A CB -0.983 18.012 19.000 -0.008 0.000 0.814 44 A HN 0.599 nan 8.150 nan 0.000 0.446 45 A N -0.491 122.330 122.820 0.002 0.000 1.897 45 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 45 A C 1.899 179.487 177.584 0.005 0.000 1.181 45 A CA 1.398 53.440 52.037 0.009 0.000 0.620 45 A CB -0.471 18.539 19.000 0.017 0.000 0.821 45 A HN 0.604 nan 8.150 nan 0.000 0.443 46 E N -0.261 119.939 120.200 0.000 0.000 2.160 46 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 46 E C 1.631 178.230 176.600 -0.002 0.000 0.991 46 E CA 0.892 57.292 56.400 -0.001 0.000 0.810 46 E CB -0.131 29.565 29.700 -0.007 0.000 0.742 46 E HN 0.500 nan 8.360 nan 0.000 0.466 47 R N -0.349 120.149 120.500 -0.004 0.000 2.325 47 R HA 0.072 4.411 4.340 -0.001 0.000 0.214 47 R C 0.880 177.180 176.300 0.000 0.000 0.961 47 R CA 0.437 56.535 56.100 -0.003 0.000 1.086 47 R CB 0.321 30.617 30.300 -0.006 0.000 1.037 47 R HN 0.204 nan 8.270 nan 0.000 0.493 48 G N 0.325 109.126 108.800 0.003 0.000 2.143 48 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.248 48 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.248 48 G C 0.198 175.101 174.900 0.006 0.000 0.991 48 G CA 0.163 45.266 45.100 0.005 0.000 0.689 48 G HN 0.462 nan 8.290 nan 0.000 0.522 49 A N -0.671 122.153 122.820 0.006 0.000 3.410 49 A HA 0.896 5.215 4.320 -0.001 0.000 0.276 49 A C 0.753 178.344 177.584 0.011 0.000 0.995 49 A CA 0.975 53.017 52.037 0.009 0.000 0.934 49 A CB -0.009 18.995 19.000 0.007 0.000 1.191 49 A HN 2.167 nan 8.150 nan 0.000 0.511 50 A N 0.745 123.573 122.820 0.014 0.000 2.587 50 A HA 0.377 4.696 4.320 -0.001 0.000 0.233 50 A C 0.248 177.844 177.584 0.021 0.000 1.049 50 A CA 0.232 52.280 52.037 0.018 0.000 0.754 50 A CB -0.181 18.832 19.000 0.021 0.000 0.977 50 A HN 0.703 nan 8.150 nan 0.000 0.509 51 L N 3.378 124.614 121.223 0.022 0.000 2.462 51 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 51 L C 0.757 177.648 176.870 0.034 0.000 1.166 51 L CA 0.156 55.011 54.840 0.026 0.000 0.880 51 L CB 0.000 42.071 42.059 0.019 0.000 1.142 51 L HN 0.866 nan 8.230 nan 0.000 0.473 52 D N 2.156 122.584 120.400 0.045 0.000 2.414 52 D HA 0.234 4.873 4.640 -0.001 0.000 0.251 52 D C 1.028 177.363 176.300 0.060 0.000 1.252 52 D CA 0.081 54.113 54.000 0.053 0.000 0.999 52 D CB 0.482 41.318 40.800 0.060 0.000 1.093 52 D HN 0.463 nan 8.370 nan 0.000 0.515 53 A N -0.799 122.059 122.820 0.064 0.000 1.933 53 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 53 A C 2.142 179.764 177.584 0.063 0.000 1.175 53 A CA 1.835 53.905 52.037 0.055 0.000 0.628 53 A CB -1.238 17.794 19.000 0.053 0.000 0.814 53 A HN 0.816 nan 8.150 nan 0.000 0.444 54 H N 0.074 119.150 119.070 0.009 0.000 2.293 54 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 54 H C 2.307 177.638 175.328 0.006 0.000 1.082 54 H CA 1.881 57.935 56.048 0.010 0.000 1.308 54 H CB -0.222 29.549 29.762 0.015 0.000 1.375 54 H HN 0.404 nan 8.280 nan 0.000 0.495 55 A N 1.132 123.965 122.820 0.021 0.000 1.902 55 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 55 A C 2.471 180.014 177.584 -0.068 0.000 1.181 55 A CA 1.680 53.699 52.037 -0.029 0.000 0.623 55 A CB -0.639 18.387 19.000 0.043 0.000 0.818 55 A HN 0.602 nan 8.150 nan 0.000 0.443 56 Q N -0.731 119.048 119.800 -0.035 0.000 2.084 56 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 56 Q C 2.469 178.425 176.000 -0.072 0.000 0.978 56 Q CA 1.430 57.213 55.803 -0.034 0.000 0.844 56 Q CB -0.407 28.331 28.738 -0.001 0.000 0.898 56 Q HN 0.692 nan 8.270 nan 0.000 0.426 57 A N 0.995 123.756 122.820 -0.099 0.000 1.902 57 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 57 A C 2.096 179.556 177.584 -0.206 0.000 1.181 57 A CA 1.130 53.086 52.037 -0.136 0.000 0.623 57 A CB -0.688 18.239 19.000 -0.122 0.000 0.818 57 A HN 0.278 nan 8.150 nan 0.000 0.443 58 L N -0.653 120.429 121.223 -0.234 0.000 2.046 58 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 58 L C 2.540 179.313 176.870 -0.163 0.000 1.077 58 L CA 1.048 55.758 54.840 -0.218 0.000 0.747 58 L CB -0.568 41.369 42.059 -0.205 0.000 0.896 58 L HN 0.248 nan 8.230 nan 0.000 0.432 59 V N -0.655 119.189 119.914 -0.117 0.000 2.343 59 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 59 V C 2.421 178.457 176.094 -0.096 0.000 1.051 59 V CA 1.559 63.811 62.300 -0.080 0.000 1.036 59 V CB -0.245 31.547 31.823 -0.051 0.000 0.654 59 V HN 0.194 nan 8.190 nan 0.000 0.451 60 V N -0.262 119.583 119.914 -0.115 0.000 2.295 60 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 60 V C 2.292 178.264 176.094 -0.205 0.000 1.049 60 V CA 2.049 64.278 62.300 -0.119 0.000 1.024 60 V CB -0.540 31.223 31.823 -0.100 0.000 0.648 60 V HN 0.444 nan 8.190 nan 0.000 0.447 61 L N 0.406 121.412 121.223 -0.362 0.000 2.131 61 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 61 L C 2.606 179.187 176.870 -0.482 0.000 1.092 61 L CA 1.544 55.952 54.840 -0.720 0.000 0.759 61 L CB -1.083 40.114 42.059 -1.437 0.000 0.903 61 L HN 0.482 nan 8.230 nan 0.000 0.435 62 G N 0.043 108.714 108.800 -0.215 0.000 2.422 62 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 62 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 62 G C 1.690 176.586 174.900 -0.006 0.000 1.146 62 G CA 0.497 45.588 45.100 -0.015 0.000 0.769 62 G HN 0.309 nan 8.290 nan 0.000 0.547 63 K N -0.034 120.339 120.400 -0.044 0.000 2.057 63 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 63 K C 2.568 179.161 176.600 -0.011 0.000 1.049 63 K CA 1.062 57.337 56.287 -0.019 0.000 0.931 63 K CB -0.305 32.183 32.500 -0.020 0.000 0.714 63 K HN 0.213 nan 8.250 nan 0.000 0.440 64 V N 1.864 121.753 119.914 -0.042 0.000 2.343 64 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 64 V C 2.341 178.469 176.094 0.056 0.000 1.051 64 V CA 1.729 64.020 62.300 -0.015 0.000 1.036 64 V CB -0.403 31.386 31.823 -0.058 0.000 0.654 64 V HN 0.326 nan 8.190 nan 0.000 0.451 65 K N 0.157 120.626 120.400 0.115 0.000 2.057 65 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 65 K C 2.189 178.840 176.600 0.085 0.000 1.049 65 K CA 1.505 57.889 56.287 0.161 0.000 0.931 65 K CB -0.323 32.319 32.500 0.235 0.000 0.714 65 K HN 0.441 nan 8.250 nan 0.000 0.440 66 A N 1.101 123.956 122.820 0.059 0.000 1.898 66 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 66 A C 2.083 179.688 177.584 0.035 0.000 1.181 66 A CA 1.214 53.275 52.037 0.040 0.000 0.620 66 A CB -0.575 18.441 19.000 0.027 0.000 0.819 66 A HN 0.290 nan 8.150 nan 0.000 0.442 67 L N -0.659 120.583 121.223 0.031 0.000 1.994 67 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 67 L C 2.637 179.526 176.870 0.031 0.000 1.071 67 L CA 1.278 56.133 54.840 0.025 0.000 0.745 67 L CB -0.700 41.368 42.059 0.015 0.000 0.892 67 L HN 0.378 nan 8.230 nan 0.000 0.431 68 L N -0.304 120.942 121.223 0.039 0.000 1.978 68 L HA -0.287 4.052 4.340 -0.001 0.000 0.218 68 L C 2.609 179.509 176.870 0.049 0.000 1.075 68 L CA 1.683 56.549 54.840 0.043 0.000 0.767 68 L CB -0.598 41.493 42.059 0.052 0.000 0.890 68 L HN 0.302 nan 8.230 nan 0.000 0.434 69 E N -0.265 119.968 120.200 0.054 0.000 2.153 69 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 69 E C 2.206 178.830 176.600 0.041 0.000 0.988 69 E CA 1.027 57.459 56.400 0.053 0.000 0.811 69 E CB -0.194 29.535 29.700 0.048 0.000 0.746 69 E HN 0.528 nan 8.360 nan 0.000 0.466 70 A N 1.096 123.936 122.820 0.034 0.000 2.067 70 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 70 A C 2.207 179.808 177.584 0.028 0.000 1.158 70 A CA 1.413 53.467 52.037 0.027 0.000 0.661 70 A CB -0.224 18.789 19.000 0.023 0.000 0.801 70 A HN 0.262 nan 8.150 nan 0.000 0.452 71 A N -2.125 120.715 122.820 0.032 0.000 2.275 71 A HA 0.446 4.765 4.320 -0.001 0.000 0.212 71 A C 1.622 179.230 177.584 0.040 0.000 1.201 71 A CA 1.084 53.141 52.037 0.033 0.000 0.843 71 A CB -0.560 18.459 19.000 0.033 0.000 0.873 71 A HN 1.798 nan 8.150 nan 0.000 0.492 72 G N -1.977 106.851 108.800 0.046 0.000 2.131 72 G HA2 0.036 3.995 3.960 -0.001 0.000 0.223 72 G HA3 0.036 3.995 3.960 -0.001 0.000 0.223 72 G C 0.617 175.568 174.900 0.084 0.000 0.990 72 G CA 0.265 45.398 45.100 0.056 0.000 0.671 72 G HN 1.298 nan 8.290 nan 0.000 0.521 73 G N -0.699 108.150 108.800 0.083 0.000 2.795 73 G HA2 0.867 4.826 3.960 -0.001 0.000 0.267 73 G HA3 0.867 4.826 3.960 -0.001 0.000 0.267 73 G C -0.291 174.701 174.900 0.153 0.000 1.362 73 G CA 0.003 45.160 45.100 0.095 0.000 1.048 73 G HN 1.236 nan 8.290 nan 0.000 0.547 74 H N -3.496 115.601 119.070 0.045 0.000 2.933 74 H HA 0.290 4.846 4.556 -0.000 0.000 0.310 74 H C 0.389 175.749 175.328 0.053 0.000 1.351 74 H CA -0.533 55.532 56.048 0.029 0.000 1.137 74 H CB 0.862 30.629 29.762 0.007 0.000 1.853 74 H HN 0.205 nan 8.280 nan 0.000 0.539 75 V N 0.841 120.807 119.914 0.088 0.000 2.490 75 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 75 V C 2.575 178.747 176.094 0.130 0.000 1.061 75 V CA 2.453 64.788 62.300 0.058 0.000 1.064 75 V CB -1.043 30.661 31.823 -0.199 0.000 0.670 75 V HN 0.955 nan 8.190 nan 0.000 0.461 76 G N 0.087 108.960 108.800 0.121 0.000 2.498 76 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 76 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 76 G C 1.296 176.153 174.900 -0.072 0.000 1.119 76 G CA 0.559 45.718 45.100 0.099 0.000 0.766 76 G HN 0.548 nan 8.290 nan 0.000 0.552 77 N N 0.159 118.687 118.700 -0.286 0.000 2.459 77 N HA 0.025 4.764 4.740 -0.001 0.000 0.181 77 N C 0.809 176.373 175.510 0.090 0.000 1.046 77 N CA 0.114 53.093 53.050 -0.119 0.000 0.904 77 N CB -0.008 38.379 38.487 -0.168 0.000 0.964 77 N HN 0.280 nan 8.380 nan 0.000 0.444 78 L N 1.552 122.846 121.223 0.118 0.000 2.410 78 L HA -0.001 4.338 4.340 -0.001 0.000 0.273 78 L C 1.106 178.081 176.870 0.174 0.000 1.152 78 L CA -0.147 54.781 54.840 0.147 0.000 0.855 78 L CB 0.313 42.530 42.059 0.263 0.000 1.129 78 L HN 0.239 nan 8.230 nan 0.000 0.463 79 Y N 0.925 121.297 120.300 0.121 0.000 2.423 79 Y HA 0.467 5.016 4.550 -0.002 0.000 0.257 79 Y C 0.235 176.175 175.900 0.066 0.000 1.087 79 Y CA -0.895 57.246 58.100 0.068 0.000 1.258 79 Y CB 0.384 38.872 38.460 0.046 0.000 1.237 79 Y HN 0.424 nan 8.280 nan 0.000 0.517 80 K N 1.186 121.503 120.400 -0.138 0.000 2.543 80 K HA 0.583 4.902 4.320 -0.001 0.000 0.255 80 K C -2.266 174.396 176.600 0.104 0.000 0.934 80 K CA -0.539 55.738 56.287 -0.016 0.000 0.810 80 K CB 1.680 34.121 32.500 -0.099 0.000 1.315 80 K HN 0.240 nan 8.250 nan 0.000 0.433 81 L N 3.581 124.863 121.223 0.098 0.000 2.349 81 L HA 0.460 4.800 4.340 -0.001 0.000 0.278 81 L C -0.924 175.970 176.870 0.039 0.000 0.996 81 L CA -0.946 53.953 54.840 0.098 0.000 0.825 81 L CB 1.932 44.047 42.059 0.094 0.000 1.243 81 L HN 0.646 nan 8.230 nan 0.000 0.412 82 N N 2.063 120.784 118.700 0.034 0.000 2.426 82 N HA 0.415 5.154 4.740 -0.001 0.000 0.257 82 N C -0.965 174.329 175.510 -0.360 0.000 1.002 82 N CA -0.325 52.634 53.050 -0.153 0.000 0.942 82 N CB 1.898 40.353 38.487 -0.055 0.000 1.112 82 N HN 0.192 nan 8.380 nan 0.000 0.499 83 V N 3.367 123.028 119.914 -0.421 0.000 2.398 83 V HA 0.328 4.448 4.120 -0.001 0.000 0.286 83 V C -0.909 174.898 176.094 -0.477 0.000 1.026 83 V CA -0.688 61.413 62.300 -0.331 0.000 0.868 83 V CB 0.190 31.926 31.823 -0.145 0.000 0.982 83 V HN 0.533 nan 8.190 nan 0.000 0.443 84 Y N 4.031 124.326 120.300 -0.008 0.000 2.334 84 Y HA 0.633 5.181 4.550 -0.002 0.000 0.336 84 Y C 0.212 176.103 175.900 -0.014 0.000 0.960 84 Y CA -0.959 57.132 58.100 -0.013 0.000 1.164 84 Y CB 1.812 40.257 38.460 -0.025 0.000 1.155 84 Y HN 0.560 nan 8.280 nan 0.000 0.478 85 V N -0.603 119.375 119.914 0.106 0.000 2.881 85 V HA 0.584 4.703 4.120 -0.001 0.000 0.316 85 V C 0.623 176.752 176.094 0.059 0.000 1.070 85 V CA -0.358 61.980 62.300 0.063 0.000 0.976 85 V CB 1.708 33.551 31.823 0.033 0.000 1.038 85 V HN 0.815 nan 8.190 nan 0.000 0.446 86 T N -0.452 114.126 114.554 0.041 0.000 3.057 86 T HA 0.304 4.654 4.350 -0.001 0.000 0.254 86 T C 0.696 175.410 174.700 0.023 0.000 1.094 86 T CA 0.193 62.310 62.100 0.029 0.000 1.088 86 T CB -0.168 68.713 68.868 0.022 0.000 0.934 86 T HN 0.742 nan 8.240 nan 0.000 0.497 87 R N -0.013 120.501 120.500 0.024 0.000 2.500 87 R HA 0.483 4.823 4.340 -0.001 0.000 0.299 87 R C -0.101 176.210 176.300 0.017 0.000 1.038 87 R CA -0.574 55.537 56.100 0.019 0.000 0.903 87 R CB 1.361 31.672 30.300 0.018 0.000 1.177 87 R HN -0.020 nan 8.270 nan 0.000 0.455 88 I N 2.854 123.432 120.570 0.014 0.000 2.454 88 I HA -0.207 3.963 4.170 -0.001 0.000 0.254 88 I C 2.048 178.170 176.117 0.008 0.000 1.156 88 I CA 1.614 62.920 61.300 0.010 0.000 1.433 88 I CB 0.099 38.103 38.000 0.007 0.000 1.082 88 I HN 0.842 nan 8.210 nan 0.000 0.432 89 A N -0.475 122.351 122.820 0.009 0.000 2.076 89 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 89 A C 1.802 179.394 177.584 0.013 0.000 1.160 89 A CA 1.919 53.961 52.037 0.009 0.000 0.653 89 A CB -0.704 18.301 19.000 0.009 0.000 0.801 89 A HN 0.462 nan 8.150 nan 0.000 0.455 90 D N -0.189 120.221 120.400 0.017 0.000 2.349 90 D HA -0.047 4.592 4.640 -0.001 0.000 0.224 90 D C 1.835 178.149 176.300 0.023 0.000 1.029 90 D CA 0.911 54.926 54.000 0.024 0.000 0.879 90 D CB -0.057 40.760 40.800 0.028 0.000 0.906 90 D HN 0.821 nan 8.370 nan 0.000 0.528 91 K N 0.659 121.066 120.400 0.013 0.000 2.103 91 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 91 K C 1.017 177.624 176.600 0.011 0.000 1.048 91 K CA 1.133 57.423 56.287 0.006 0.000 0.930 91 K CB -0.004 32.493 32.500 -0.005 0.000 0.716 91 K HN -0.046 nan 8.250 nan 0.000 0.444 92 D N 1.434 121.842 120.400 0.014 0.000 2.149 92 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 92 D C 2.096 178.423 176.300 0.044 0.000 0.972 92 D CA 1.403 55.413 54.000 0.017 0.000 0.835 92 D CB -0.071 40.734 40.800 0.009 0.000 0.966 92 D HN 0.437 nan 8.370 nan 0.000 0.476 93 A N 1.079 123.935 122.820 0.060 0.000 1.902 93 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 93 A C 2.161 179.837 177.584 0.154 0.000 1.181 93 A CA 0.937 53.047 52.037 0.123 0.000 0.623 93 A CB -0.489 18.583 19.000 0.119 0.000 0.818 93 A HN 0.065 nan 8.150 nan 0.000 0.443 94 I N 0.353 120.970 120.570 0.078 0.000 2.226 94 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 94 I C 2.644 178.800 176.117 0.065 0.000 1.100 94 I CA 1.198 62.527 61.300 0.048 0.000 1.374 94 I CB -1.113 36.896 38.000 0.016 0.000 1.057 94 I HN 0.296 nan 8.210 nan 0.000 0.413 95 G N -0.172 108.659 108.800 0.052 0.000 2.440 95 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 95 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 95 G C 1.951 176.906 174.900 0.093 0.000 1.154 95 G CA 0.650 45.771 45.100 0.036 0.000 0.767 95 G HN 0.270 nan 8.290 nan 0.000 0.552 96 R N 0.325 120.904 120.500 0.133 0.000 2.081 96 R HA 0.062 4.401 4.340 -0.001 0.000 0.235 96 R C 3.047 179.510 176.300 0.272 0.000 1.131 96 R CA 1.146 57.361 56.100 0.192 0.000 0.960 96 R CB -0.325 30.075 30.300 0.166 0.000 0.856 96 R HN 0.349 nan 8.270 nan 0.000 0.436 97 A N 1.057 124.016 122.820 0.233 0.000 1.902 97 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 97 A C 2.040 179.712 177.584 0.148 0.000 1.181 97 A CA 1.319 53.379 52.037 0.039 0.000 0.623 97 A CB -0.378 18.521 19.000 -0.168 0.000 0.818 97 A HN 0.226 nan 8.150 nan 0.000 0.443 98 R N -0.811 119.819 120.500 0.216 0.000 2.096 98 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 98 R C 2.371 179.044 176.300 0.623 0.000 1.127 98 R CA 1.314 57.682 56.100 0.447 0.000 0.968 98 R CB -0.292 30.265 30.300 0.428 0.000 0.861 98 R HN 0.587 nan 8.270 nan 0.000 0.440 99 Q N 0.625 120.683 119.800 0.431 0.000 2.124 99 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 99 Q C 1.769 177.978 176.000 0.349 0.000 0.977 99 Q CA 1.521 57.596 55.803 0.454 0.000 0.850 99 Q CB 0.038 28.939 28.738 0.271 0.000 0.901 99 Q HN 0.528 nan 8.270 nan 0.000 0.429 100 E N -0.104 120.260 120.200 0.272 0.000 2.028 100 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 100 E C 1.709 178.397 176.600 0.148 0.000 0.984 100 E CA 0.554 57.069 56.400 0.191 0.000 0.800 100 E CB -0.212 29.598 29.700 0.183 0.000 0.758 100 E HN 0.167 nan 8.360 nan 0.000 0.448 101 F N 0.435 120.368 119.950 -0.029 0.000 2.126 101 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 101 F C 1.235 176.841 175.800 -0.323 0.000 1.096 101 F CA 1.305 59.167 58.000 -0.230 0.000 1.255 101 F CB 0.033 38.797 39.000 -0.393 0.000 0.997 101 F HN -0.071 nan 8.300 nan 0.000 0.479 102 F N -0.206 119.785 119.950 0.069 0.000 2.645 102 F HA 0.372 4.899 4.527 -0.001 0.000 0.300 102 F C 1.933 177.633 175.800 -0.167 0.000 1.115 102 F CA 0.241 58.156 58.000 -0.141 0.000 1.355 102 F CB -1.127 37.763 39.000 -0.183 0.000 1.026 102 F HN 0.024 nan 8.300 nan 0.000 0.536 103 A N 0.615 123.459 122.820 0.040 0.000 1.986 103 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 103 A C 2.613 180.189 177.584 -0.015 0.000 1.171 103 A CA 1.738 53.797 52.037 0.036 0.000 0.640 103 A CB -1.349 17.672 19.000 0.034 0.000 0.811 103 A HN 0.478 nan 8.150 nan 0.000 0.451 104 G N -0.829 107.941 108.800 -0.051 0.000 3.665 104 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.251 104 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.251 104 G C 0.568 175.437 174.900 -0.052 0.000 0.940 104 G CA 1.437 46.505 45.100 -0.054 0.000 0.741 104 G HN 1.048 nan 8.290 nan 0.000 1.302 105 Q N -1.066 118.680 119.800 -0.090 0.000 2.313 105 Q HA 0.469 4.809 4.340 -0.001 0.000 0.255 105 Q C 0.701 176.591 176.000 -0.184 0.000 0.944 105 Q CA 0.269 56.007 55.803 -0.109 0.000 0.881 105 Q CB 1.078 29.762 28.738 -0.090 0.000 1.375 105 Q HN 0.416 nan 8.270 nan 0.000 0.422 106 G N 1.982 110.709 108.800 -0.122 0.000 2.484 106 G HA2 0.006 3.965 3.960 -0.001 0.000 0.218 106 G HA3 0.006 3.965 3.960 -0.001 0.000 0.218 106 G C 0.142 174.964 174.900 -0.130 0.000 1.130 106 G CA 0.878 45.921 45.100 -0.096 0.000 0.784 106 G HN 0.487 nan 8.290 nan 0.000 0.543 107 T N 0.620 115.055 114.554 -0.199 0.000 2.841 107 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 107 T C -1.082 173.441 174.700 -0.296 0.000 0.991 107 T CA -0.498 61.522 62.100 -0.133 0.000 0.966 107 T CB 1.671 70.507 68.868 -0.054 0.000 0.962 107 T HN 0.019 nan 8.240 nan 0.000 0.438 108 F N 2.982 122.825 119.950 -0.178 0.000 2.371 108 F HA 0.464 4.990 4.527 -0.001 0.000 0.329 108 F C -1.656 173.976 175.800 -0.281 0.000 1.107 108 F CA -2.221 55.559 58.000 -0.366 0.000 1.137 108 F CB 0.293 39.119 39.000 -0.290 0.000 1.214 108 F HN 0.332 nan 8.300 nan 0.000 0.536 109 P HA 0.135 nan 4.420 nan 0.000 0.271 109 P C -0.846 176.463 177.300 0.015 0.000 1.233 109 P CA -0.408 62.668 63.100 -0.039 0.000 0.789 109 P CB 0.344 32.026 31.700 -0.029 0.000 0.951 110 A N 1.190 124.034 122.820 0.039 0.000 2.448 110 A HA 0.448 4.768 4.320 -0.001 0.000 0.239 110 A C 0.414 178.003 177.584 0.007 0.000 1.080 110 A CA 0.543 52.592 52.037 0.019 0.000 0.779 110 A CB -0.321 18.693 19.000 0.023 0.000 1.026 110 A HN 0.479 nan 8.150 nan 0.000 0.499 111 S N -1.088 114.604 115.700 -0.014 0.000 2.537 111 S HA 0.687 5.156 4.470 -0.001 0.000 0.270 111 S C -0.827 173.746 174.600 -0.045 0.000 1.142 111 S CA -0.383 57.803 58.200 -0.024 0.000 0.870 111 S CB 1.594 64.779 63.200 -0.025 0.000 1.112 111 S HN 0.929 nan 8.310 nan 0.000 0.466 112 T N 3.423 117.937 114.554 -0.067 0.000 2.848 112 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 112 T C -1.197 173.421 174.700 -0.136 0.000 0.995 112 T CA -0.410 61.638 62.100 -0.087 0.000 0.970 112 T CB 1.165 69.985 68.868 -0.080 0.000 0.976 112 T HN 0.583 nan 8.240 nan 0.000 0.441 113 L N 4.892 126.051 121.223 -0.107 0.000 2.372 113 L HA 0.833 5.172 4.340 -0.001 0.000 0.274 113 L C -0.865 175.959 176.870 -0.076 0.000 0.988 113 L CA -0.771 54.001 54.840 -0.114 0.000 0.833 113 L CB 0.936 42.950 42.059 -0.074 0.000 1.236 113 L HN 0.579 nan 8.230 nan 0.000 0.410 114 V N 0.894 120.764 119.914 -0.074 0.000 2.962 114 V HA 0.572 4.691 4.120 -0.001 0.000 0.313 114 V C -0.703 175.417 176.094 0.045 0.000 1.099 114 V CA -0.831 61.469 62.300 0.001 0.000 0.971 114 V CB 1.894 33.739 31.823 0.038 0.000 1.028 114 V HN 0.828 nan 8.190 nan 0.000 0.430 115 E N 1.825 122.052 120.200 0.045 0.000 2.194 115 E HA 0.547 4.896 4.350 -0.001 0.000 0.284 115 E C -0.327 176.312 176.600 0.065 0.000 1.035 115 E CA -0.562 55.869 56.400 0.051 0.000 0.836 115 E CB 1.701 31.418 29.700 0.029 0.000 1.070 115 E HN 0.955 nan 8.360 nan 0.000 0.401 116 V N 1.482 121.443 119.914 0.077 0.000 3.096 116 V HA 0.319 4.438 4.120 -0.001 0.000 0.319 116 V C 0.989 177.091 176.094 0.014 0.000 1.082 116 V CA -0.237 62.092 62.300 0.047 0.000 1.022 116 V CB 1.454 33.298 31.823 0.034 0.000 1.103 116 V HN 0.701 nan 8.190 nan 0.000 0.455 117 S N 0.771 116.466 115.700 -0.008 0.000 2.461 117 S HA 0.371 4.841 4.470 -0.001 0.000 0.228 117 S C 0.696 175.281 174.600 -0.024 0.000 1.005 117 S CA 0.777 58.968 58.200 -0.015 0.000 0.942 117 S CB -0.666 62.522 63.200 -0.021 0.000 0.776 117 S HN 1.844 nan 8.310 nan 0.000 0.514 118 G N -0.108 108.667 108.800 -0.041 0.000 2.579 118 G HA2 0.517 4.477 3.960 -0.001 0.000 0.292 118 G HA3 0.517 4.477 3.960 -0.001 0.000 0.292 118 G C -1.784 173.067 174.900 -0.082 0.000 1.484 118 G CA -0.851 44.218 45.100 -0.052 0.000 0.813 118 G HN 0.272 nan 8.290 nan 0.000 0.515 119 L N 0.210 121.382 121.223 -0.084 0.000 2.256 119 L HA 0.493 4.833 4.340 -0.001 0.000 0.261 119 L C 1.987 178.743 176.870 -0.190 0.000 1.022 119 L CA -1.105 53.660 54.840 -0.124 0.000 0.828 119 L CB 1.938 43.958 42.059 -0.066 0.000 1.374 119 L HN 0.583 nan 8.230 nan 0.000 0.436 120 V N -2.926 116.811 119.914 -0.296 0.000 2.594 120 V HA -0.068 4.051 4.120 -0.001 0.000 0.253 120 V C 0.152 175.730 176.094 -0.860 0.000 1.069 120 V CA 1.228 63.188 62.300 -0.567 0.000 1.082 120 V CB -0.917 30.488 31.823 -0.697 0.000 0.680 120 V HN 0.366 nan 8.190 nan 0.000 0.469 121 F N 0.146 120.015 119.950 -0.135 0.000 2.551 121 F HA 0.607 5.133 4.527 -0.000 0.000 0.316 121 F C -1.505 174.255 175.800 -0.068 0.000 1.089 121 F CA -2.443 55.478 58.000 -0.131 0.000 0.915 121 F CB 1.551 40.412 39.000 -0.231 0.000 1.186 121 F HN -0.238 nan 8.300 nan 0.000 0.456 122 P HA -0.098 nan 4.420 nan 0.000 0.223 122 P C 0.525 177.871 177.300 0.078 0.000 1.151 122 P CA 1.234 64.379 63.100 0.075 0.000 0.787 122 P CB 0.325 32.062 31.700 0.061 0.000 0.788 123 E N -0.287 119.976 120.200 0.106 0.000 2.347 123 E HA 0.013 4.363 4.350 -0.001 0.000 0.196 123 E C 0.781 177.429 176.600 0.081 0.000 1.008 123 E CA 0.269 56.719 56.400 0.084 0.000 0.852 123 E CB -0.503 29.248 29.700 0.086 0.000 0.783 123 E HN 0.330 nan 8.360 nan 0.000 0.505 124 L N 0.913 122.194 121.223 0.096 0.000 2.349 124 L HA 0.166 4.505 4.340 -0.001 0.000 0.275 124 L C 0.920 177.821 176.870 0.052 0.000 1.115 124 L CA -0.052 54.837 54.840 0.082 0.000 0.820 124 L CB 0.817 42.933 42.059 0.095 0.000 1.135 124 L HN 0.105 nan 8.230 nan 0.000 0.445 125 L N 3.530 124.780 121.223 0.046 0.000 2.701 125 L HA 0.323 4.662 4.340 -0.001 0.000 0.238 125 L C -0.111 176.782 176.870 0.039 0.000 1.106 125 L CA 0.136 54.999 54.840 0.038 0.000 0.898 125 L CB 1.174 43.254 42.059 0.035 0.000 1.188 125 L HN 0.422 nan 8.230 nan 0.000 0.508 126 V N -0.173 119.765 119.914 0.041 0.000 3.023 126 V HA 0.417 4.536 4.120 -0.001 0.000 0.294 126 V C -1.954 174.170 176.094 0.051 0.000 1.324 126 V CA -0.372 61.955 62.300 0.045 0.000 0.979 126 V CB 2.628 34.463 31.823 0.021 0.000 1.093 126 V HN 0.191 nan 8.190 nan 0.000 0.434 127 E N 4.958 125.210 120.200 0.088 0.000 2.292 127 E HA 0.674 5.023 4.350 -0.001 0.000 0.272 127 E C -1.698 174.983 176.600 0.134 0.000 0.881 127 E CA -0.715 55.742 56.400 0.094 0.000 0.754 127 E CB 2.110 31.857 29.700 0.079 0.000 1.201 127 E HN 0.719 nan 8.360 nan 0.000 0.425 128 I N 3.151 123.757 120.570 0.059 0.000 2.418 128 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 128 I C -0.828 175.301 176.117 0.020 0.000 1.008 128 I CA -0.919 60.395 61.300 0.023 0.000 1.104 128 I CB 1.730 39.707 38.000 -0.037 0.000 1.264 128 I HN 0.485 nan 8.210 nan 0.000 0.438 129 D N 6.075 126.508 120.400 0.055 0.000 2.347 129 D HA 0.520 5.159 4.640 -0.001 0.000 0.235 129 D C -0.440 175.802 176.300 -0.096 0.000 1.149 129 D CA -0.001 53.983 54.000 -0.025 0.000 0.850 129 D CB 1.369 42.234 40.800 0.109 0.000 1.061 129 D HN 0.600 nan 8.370 nan 0.000 0.487 130 A N 3.655 126.349 122.820 -0.210 0.000 2.312 130 A HA 0.688 5.008 4.320 -0.001 0.000 0.328 130 A C -1.250 176.096 177.584 -0.397 0.000 1.158 130 A CA -0.747 51.193 52.037 -0.161 0.000 0.821 130 A CB 0.676 19.628 19.000 -0.079 0.000 1.170 130 A HN 0.592 nan 8.150 nan 0.000 0.490 131 W N 0.579 121.718 121.300 -0.268 0.000 2.739 131 W HA 0.653 5.313 4.660 0.000 0.000 0.331 131 W C 0.006 176.140 176.519 -0.642 0.000 1.049 131 W CA 0.024 57.087 57.345 -0.471 0.000 1.234 131 W CB 2.172 31.178 29.460 -0.756 0.000 1.404 131 W HN 0.985 nan 8.180 nan 0.000 0.477 132 A N 3.434 126.213 122.820 -0.068 0.000 2.572 132 A HA 0.982 5.302 4.320 -0.001 0.000 0.295 132 A C -1.093 176.691 177.584 0.334 0.000 1.072 132 A CA -1.210 50.898 52.037 0.118 0.000 0.691 132 A CB 1.854 20.892 19.000 0.063 0.000 1.291 132 A HN 0.699 nan 8.150 nan 0.000 0.404 133 R N 0.865 121.573 120.500 0.346 0.000 2.673 133 R HA 0.619 4.958 4.340 -0.001 0.000 0.281 133 R C -1.210 175.155 176.300 0.108 0.000 0.991 133 R CA -0.819 55.409 56.100 0.213 0.000 0.896 133 R CB 0.780 31.198 30.300 0.198 0.000 1.201 133 R HN 0.354 nan 8.270 nan 0.000 0.457 134 L N 1.397 122.665 121.223 0.075 0.000 2.478 134 L HA -0.021 4.319 4.340 -0.001 0.000 0.223 134 L C 1.071 177.974 176.870 0.054 0.000 1.140 134 L CA 1.391 56.260 54.840 0.048 0.000 0.842 134 L CB -0.538 41.553 42.059 0.053 0.000 0.953 134 L HN 0.796 nan 8.230 nan 0.000 0.452 135 D N -0.601 119.831 120.400 0.053 0.000 2.340 135 D HA 0.067 4.707 4.640 -0.001 0.000 0.217 135 D C 0.634 176.960 176.300 0.043 0.000 1.081 135 D CA -0.049 53.979 54.000 0.047 0.000 0.842 135 D CB -0.183 40.637 40.800 0.034 0.000 0.934 135 D HN 0.389 nan 8.370 nan 0.000 0.511 136 I N -3.579 117.019 120.570 0.048 0.000 2.957 136 I HA 0.712 4.881 4.170 -0.001 0.000 0.310 136 I C -1.433 174.726 176.117 0.070 0.000 1.063 136 I CA -1.075 60.253 61.300 0.048 0.000 1.033 136 I CB 2.568 40.589 38.000 0.035 0.000 1.230 136 I HN -0.350 nan 8.210 nan 0.000 0.447 137 D N 3.378 123.829 120.400 0.086 0.000 2.478 137 D HA 0.321 4.960 4.640 -0.001 0.000 0.240 137 D C 0.332 176.686 176.300 0.090 0.000 1.364 137 D CA -0.471 53.612 54.000 0.139 0.000 0.987 137 D CB 1.801 42.727 40.800 0.209 0.000 1.328 137 D HN 0.685 nan 8.370 nan 0.000 0.584 138 L N 2.210 123.478 121.223 0.076 0.000 2.201 138 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 138 L C 2.333 179.213 176.870 0.016 0.000 1.105 138 L CA 1.104 55.964 54.840 0.033 0.000 0.775 138 L CB -0.422 41.640 42.059 0.004 0.000 0.913 138 L HN 0.449 nan 8.230 nan 0.000 0.440 139 A N 0.942 123.787 122.820 0.042 0.000 1.986 139 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 139 A C 1.047 178.635 177.584 0.008 0.000 1.171 139 A CA 1.484 53.532 52.037 0.017 0.000 0.640 139 A CB -0.471 18.548 19.000 0.033 0.000 0.811 139 A HN 0.625 nan 8.150 nan 0.000 0.451 140 N N -0.515 118.198 118.700 0.021 0.000 3.012 140 N HA 0.249 4.988 4.740 -0.001 0.000 0.270 140 N C -1.026 174.492 175.510 0.012 0.000 1.469 140 N CA -0.185 52.873 53.050 0.012 0.000 0.928 140 N CB 0.521 39.016 38.487 0.013 0.000 1.219 140 N HN 0.281 nan 8.380 nan 0.000 0.492 141 C N 1.379 120.683 119.300 0.006 0.000 2.330 141 C HA 0.303 4.762 4.460 -0.001 0.000 0.344 141 C C 0.404 175.395 174.990 0.002 0.000 1.273 141 C CA -0.336 58.684 59.018 0.004 0.000 1.879 141 C CB -0.121 27.620 27.740 0.000 0.000 2.376 141 C HN 0.550 nan 8.230 nan 0.000 0.534 142 D N 0.000 120.401 120.400 0.001 0.000 6.856 142 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 142 D CA 0.000 54.000 54.000 0.000 0.000 0.868 142 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683