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 1rad_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 T N 0.282 114.858 114.554 0.036 0.000 2.864 2 T HA 0.618 4.968 4.350 -0.000 0.000 0.310 2 T C -0.910 173.858 174.700 0.113 0.000 1.040 2 T CA -0.296 61.843 62.100 0.065 0.000 0.977 2 T CB 1.006 69.899 68.868 0.043 0.000 0.976 2 T HN 0.479 nan 8.240 nan 0.000 0.459 3 H N 1.423 120.494 119.070 0.003 0.000 3.225 3 H HA 0.224 4.780 4.556 -0.000 0.000 0.205 3 H C 0.691 176.021 175.328 0.003 0.000 1.314 3 H CA -1.053 54.996 56.048 0.002 0.000 1.336 3 H CB -0.217 29.546 29.762 0.001 0.000 2.276 3 H HN 0.825 nan 8.280 nan 0.000 0.535 4 D N 0.970 121.424 120.400 0.090 0.000 4.253 4 D HA -0.469 4.171 4.640 -0.000 0.000 0.384 4 D C 0.975 177.299 176.300 0.040 0.000 1.474 4 D CA 2.552 56.580 54.000 0.047 0.000 1.346 4 D CB 0.030 40.843 40.800 0.021 0.000 0.619 4 D HN 0.619 nan 8.370 nan 0.000 0.901 5 N N -0.049 118.669 118.700 0.030 0.000 3.070 5 N HA -0.317 4.423 4.740 -0.000 0.000 0.180 5 N C 1.396 176.919 175.510 0.022 0.000 0.295 5 N CA 2.845 55.910 53.050 0.025 0.000 1.944 5 N CB -1.469 37.039 38.487 0.036 0.000 1.313 5 N HN 0.598 nan 8.380 nan 0.000 0.398 6 K N 1.425 121.841 120.400 0.027 0.000 2.190 6 K HA 0.254 4.574 4.320 -0.000 0.000 0.202 6 K C 0.753 177.367 176.600 0.024 0.000 1.045 6 K CA 0.399 56.701 56.287 0.026 0.000 0.976 6 K CB 0.163 32.681 32.500 0.030 0.000 0.849 6 K HN 0.251 nan 8.250 nan 0.000 0.468 7 L N 1.804 123.041 121.223 0.024 0.000 3.826 7 L HA -0.239 4.101 4.340 -0.000 0.000 0.566 7 L C -0.317 176.566 176.870 0.021 0.000 1.217 7 L CA 2.313 57.166 54.840 0.021 0.000 0.823 7 L CB -2.219 39.851 42.059 0.018 0.000 1.381 7 L HN 0.710 nan 8.230 nan 0.000 0.825 8 Q N -0.215 119.598 119.800 0.022 0.000 2.447 8 Q HA -0.047 4.293 4.340 -0.000 0.000 0.316 8 Q C 0.409 176.426 176.000 0.028 0.000 1.448 8 Q CA 1.451 57.267 55.803 0.023 0.000 0.804 8 Q CB -2.890 nan 28.738 nan 0.000 1.107 8 Q HN 1.926 nan 8.270 nan 0.000 0.373 9 V N -0.854 119.080 119.914 0.033 0.000 2.901 9 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 9 V C 0.761 176.884 176.094 0.047 0.000 1.084 9 V CA 0.081 62.404 62.300 0.039 0.000 1.184 9 V CB 0.961 32.810 31.823 0.043 0.000 0.941 9 V HN 0.701 nan 8.190 nan 0.000 0.493 10 E N 2.606 122.829 120.200 0.037 0.000 1.775 10 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 10 E C 0.276 176.898 176.600 0.036 0.000 1.191 10 E CA 0.391 56.809 56.400 0.031 0.000 1.048 10 E CB -0.071 29.640 29.700 0.017 0.000 1.081 10 E HN 0.923 nan 8.360 nan 0.000 0.434 11 A N 3.767 126.628 122.820 0.068 0.000 2.260 11 A HA 0.615 4.935 4.320 -0.000 0.000 0.314 11 A C 0.159 177.769 177.584 0.044 0.000 1.257 11 A CA -0.813 51.280 52.037 0.093 0.000 0.871 11 A CB -0.029 19.083 19.000 0.186 0.000 1.166 11 A HN 0.633 nan 8.150 nan 0.000 0.522 12 I N -0.253 120.272 120.570 -0.076 0.000 2.947 12 I HA 0.550 4.720 4.170 -0.000 0.000 0.314 12 I C 0.819 176.626 176.117 -0.515 0.000 1.028 12 I CA -0.982 60.191 61.300 -0.211 0.000 1.077 12 I CB 1.651 39.564 38.000 -0.144 0.000 1.274 12 I HN 0.691 nan 8.210 nan 0.000 0.485 13 K N 1.443 121.472 120.400 -0.618 0.000 2.057 13 K HA 0.256 4.576 4.320 -0.000 0.000 0.209 13 K C 0.589 177.002 176.600 -0.311 0.000 1.028 13 K CA 0.282 56.117 56.287 -0.754 0.000 0.950 13 K CB 0.309 32.494 32.500 -0.526 0.000 0.784 13 K HN 0.584 nan 8.250 nan 0.000 0.448 14 R N -0.614 119.776 120.500 -0.185 0.000 2.532 14 R HA 0.461 4.801 4.340 -0.000 0.000 0.295 14 R C -0.580 175.560 176.300 -0.267 0.000 0.968 14 R CA -0.153 55.894 56.100 -0.088 0.000 0.916 14 R CB 1.978 32.269 30.300 -0.015 0.000 1.124 14 R HN 0.556 nan 8.270 nan 0.000 0.463 15 G N 0.195 108.759 108.800 -0.393 0.000 2.344 15 G HA2 0.094 4.054 3.960 -0.000 0.000 0.282 15 G HA3 0.094 4.054 3.960 -0.000 0.000 0.282 15 G C -1.473 173.247 174.900 -0.299 0.000 1.281 15 G CA -0.684 44.118 45.100 -0.497 0.000 0.877 15 G HN 0.414 nan 8.290 nan 0.000 0.494 16 T N 0.101 114.537 114.554 -0.197 0.000 2.841 16 T HA 0.613 4.962 4.350 -0.000 0.000 0.285 16 T C -0.772 173.896 174.700 -0.053 0.000 0.991 16 T CA -0.352 61.707 62.100 -0.070 0.000 0.966 16 T CB 1.833 70.657 68.868 -0.074 0.000 0.962 16 T HN 0.718 nan 8.240 nan 0.000 0.438 17 V N 4.814 124.717 119.914 -0.018 0.000 2.409 17 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 17 V C -0.298 175.793 176.094 -0.004 0.000 1.020 17 V CA -0.785 61.507 62.300 -0.013 0.000 0.848 17 V CB 1.316 33.139 31.823 -0.000 0.000 0.990 17 V HN 0.790 nan 8.190 nan 0.000 0.430 18 I N 4.376 124.940 120.570 -0.009 0.000 2.339 18 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 18 I C -0.427 175.696 176.117 0.010 0.000 0.994 18 I CA -0.124 61.171 61.300 -0.009 0.000 1.191 18 I CB 1.543 39.525 38.000 -0.029 0.000 1.343 18 I HN 0.560 nan 8.210 nan 0.000 0.458 19 D N 4.077 124.492 120.400 0.026 0.000 2.423 19 D HA 0.273 4.913 4.640 -0.000 0.000 0.235 19 D C 0.195 176.552 176.300 0.095 0.000 1.011 19 D CA -0.202 53.833 54.000 0.058 0.000 0.963 19 D CB 0.844 41.679 40.800 0.058 0.000 1.349 19 D HN 0.518 nan 8.370 nan 0.000 0.508 20 H N 0.796 119.873 119.070 0.012 0.000 2.692 20 H HA -0.168 4.388 4.556 -0.000 0.000 0.316 20 H C -0.822 174.518 175.328 0.020 0.000 1.176 20 H CA 0.226 56.283 56.048 0.015 0.000 1.142 20 H CB -1.755 28.015 29.762 0.012 0.000 1.475 20 H HN 0.349 nan 8.280 nan 0.000 0.423 21 I N 1.501 122.097 120.570 0.043 0.000 2.396 21 I HA 0.042 4.212 4.170 -0.000 0.000 0.289 21 I C -0.833 175.303 176.117 0.033 0.000 1.056 21 I CA -1.784 59.502 61.300 -0.023 0.000 1.365 21 I CB 0.976 38.987 38.000 0.018 0.000 1.407 21 I HN 0.117 nan 8.210 nan 0.000 0.509 22 P HA -0.249 nan 4.420 nan 0.000 0.226 22 P C -0.086 177.275 177.300 0.101 0.000 1.139 22 P CA 1.088 64.231 63.100 0.071 0.000 0.777 22 P CB -0.046 31.672 31.700 0.031 0.000 0.757 23 A N -2.681 120.193 122.820 0.089 0.000 2.435 23 A HA -0.133 4.187 4.320 -0.000 0.000 0.686 23 A C 0.813 178.440 177.584 0.071 0.000 0.138 23 A CA 0.158 52.240 52.037 0.074 0.000 0.024 23 A CB -1.801 17.237 19.000 0.064 0.000 3.974 23 A HN 0.094 nan 8.150 nan 0.000 0.548 24 Q N -0.954 118.888 119.800 0.070 0.000 2.053 24 Q HA -0.312 4.028 4.340 -0.000 0.000 0.165 24 Q C 0.893 176.952 176.000 0.098 0.000 0.626 24 Q CA 2.722 58.573 55.803 0.080 0.000 1.516 24 Q CB -1.309 27.468 28.738 0.066 0.000 1.713 24 Q HN 1.380 nan 8.270 nan 0.000 0.786 25 I N -0.891 119.734 120.570 0.092 0.000 3.059 25 I HA 0.036 4.206 4.170 -0.000 0.000 0.270 25 I C 2.135 178.297 176.117 0.075 0.000 1.238 25 I CA 1.234 62.589 61.300 0.091 0.000 1.478 25 I CB -0.671 37.392 38.000 0.106 0.000 1.097 25 I HN 0.345 nan 8.210 nan 0.000 0.455 26 G N 0.381 109.234 108.800 0.089 0.000 2.529 26 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 26 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 26 G C 1.714 176.681 174.900 0.112 0.000 1.177 26 G CA 0.882 46.037 45.100 0.092 0.000 0.773 26 G HN 0.360 nan 8.290 nan 0.000 0.573 27 F N 1.349 121.300 119.950 0.002 0.000 2.293 27 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 27 F C 2.535 178.321 175.800 -0.023 0.000 1.089 27 F CA 1.431 59.426 58.000 -0.007 0.000 1.377 27 F CB -0.080 38.915 39.000 -0.008 0.000 1.051 27 F HN 0.096 nan 8.300 nan 0.000 0.511 28 K N 0.505 120.907 120.400 0.002 0.000 2.032 28 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 28 K C 2.078 178.557 176.600 -0.201 0.000 1.048 28 K CA 1.912 58.132 56.287 -0.113 0.000 0.927 28 K CB -0.419 32.046 32.500 -0.057 0.000 0.712 28 K HN 0.335 nan 8.250 nan 0.000 0.441 29 L N 0.964 122.132 121.223 -0.091 0.000 2.083 29 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 29 L C 2.444 179.330 176.870 0.026 0.000 1.083 29 L CA 1.034 55.911 54.840 0.062 0.000 0.752 29 L CB -0.517 41.577 42.059 0.059 0.000 0.899 29 L HN 0.239 nan 8.230 nan 0.000 0.433 30 L N -0.963 120.171 121.223 -0.149 0.000 2.093 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.683 179.401 176.870 -0.253 0.000 1.085 30 L CA 0.921 55.644 54.840 -0.195 0.000 0.755 30 L CB -0.520 41.354 42.059 -0.308 0.000 0.904 30 L HN 0.193 nan 8.230 nan 0.000 0.435 31 S N 0.402 115.863 115.700 -0.399 0.000 2.336 31 S HA -0.114 4.356 4.470 -0.000 0.000 0.214 31 S C 1.970 176.395 174.600 -0.292 0.000 1.032 31 S CA 1.077 59.067 58.200 -0.350 0.000 1.001 31 S CB -0.574 62.406 63.200 -0.365 0.000 0.953 31 S HN 0.236 nan 8.310 nan 0.000 0.430 32 L N -0.084 120.907 121.223 -0.387 0.000 2.043 32 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 32 L C 1.640 178.074 176.870 -0.728 0.000 1.075 32 L CA 1.502 55.975 54.840 -0.613 0.000 0.752 32 L CB -0.533 40.974 42.059 -0.921 0.000 0.891 32 L HN 0.264 nan 8.230 nan 0.000 0.432 33 F N -0.649 119.214 119.950 -0.145 0.000 2.660 33 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 33 F C 0.763 176.514 175.800 -0.082 0.000 1.103 33 F CA -0.500 57.444 58.000 -0.093 0.000 1.340 33 F CB -0.350 38.601 39.000 -0.082 0.000 1.048 33 F HN -0.126 nan 8.300 nan 0.000 0.551 34 K N 0.701 121.084 120.400 -0.030 0.000 3.278 34 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 34 K C 0.732 177.329 176.600 -0.005 0.000 0.955 34 K CA 0.078 56.342 56.287 -0.039 0.000 0.723 34 K CB -1.685 30.795 32.500 -0.034 0.000 1.382 34 K HN 0.457 nan 8.250 nan 0.000 0.461 35 L N -0.452 120.771 121.223 -0.000 0.000 2.376 35 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 35 L C 2.462 179.317 176.870 -0.025 0.000 1.133 35 L CA 1.656 56.494 54.840 -0.003 0.000 0.816 35 L CB -0.507 41.548 42.059 -0.006 0.000 0.933 35 L HN 0.533 nan 8.230 nan 0.000 0.449 36 T N -3.644 110.887 114.554 -0.038 0.000 3.129 36 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 36 T C 0.750 175.437 174.700 -0.021 0.000 1.117 36 T CA -0.055 62.027 62.100 -0.029 0.000 1.034 36 T CB -0.237 68.613 68.868 -0.030 0.000 0.968 36 T HN 0.309 nan 8.240 nan 0.000 0.526 37 E N 1.799 121.987 120.200 -0.021 0.000 2.028 37 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 37 E C -0.319 176.273 176.600 -0.013 0.000 1.171 37 E CA -0.326 56.065 56.400 -0.015 0.000 1.186 37 E CB 0.332 30.023 29.700 -0.014 0.000 1.256 37 E HN 0.295 nan 8.360 nan 0.000 0.474 38 T N -0.229 114.316 114.554 -0.015 0.000 2.802 38 T HA 0.126 4.476 4.350 -0.000 0.000 0.311 38 T C -0.758 173.932 174.700 -0.017 0.000 1.405 38 T CA -0.629 61.461 62.100 -0.017 0.000 1.016 38 T CB 1.549 70.403 68.868 -0.024 0.000 1.352 38 T HN 0.005 nan 8.240 nan 0.000 0.498 39 D N 0.906 121.296 120.400 -0.018 0.000 2.379 39 D HA 0.223 4.862 4.640 -0.000 0.000 0.208 39 D C 0.172 176.458 176.300 -0.022 0.000 1.065 39 D CA 0.305 54.296 54.000 -0.016 0.000 0.848 39 D CB 0.600 41.392 40.800 -0.012 0.000 0.949 39 D HN 0.317 nan 8.370 nan 0.000 0.509 40 Q N 0.503 120.284 119.800 -0.031 0.000 2.306 40 Q HA 0.241 4.581 4.340 -0.000 0.000 0.241 40 Q C 0.059 176.036 176.000 -0.039 0.000 0.948 40 Q CA -0.267 55.511 55.803 -0.042 0.000 0.886 40 Q CB 0.975 29.675 28.738 -0.063 0.000 1.227 40 Q HN -0.068 nan 8.270 nan 0.000 0.457 41 R N 1.753 122.229 120.500 -0.040 0.000 2.473 41 R HA 0.146 4.486 4.340 -0.000 0.000 0.315 41 R C -0.912 175.364 176.300 -0.040 0.000 0.972 41 R CA 0.453 56.532 56.100 -0.034 0.000 1.047 41 R CB -0.278 30.002 30.300 -0.032 0.000 0.932 41 R HN 0.548 nan 8.270 nan 0.000 0.411 42 I N 3.547 124.100 120.570 -0.027 0.000 2.603 42 I HA 0.378 4.548 4.170 -0.000 0.000 0.300 42 I C -0.342 175.768 176.117 -0.011 0.000 1.017 42 I CA -0.834 60.451 61.300 -0.025 0.000 1.098 42 I CB 2.453 40.442 38.000 -0.018 0.000 1.279 42 I HN 0.663 nan 8.210 nan 0.000 0.437 43 T N 3.538 118.087 114.554 -0.009 0.000 2.928 43 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 43 T C -0.650 174.056 174.700 0.010 0.000 1.000 43 T CA -0.573 61.529 62.100 0.003 0.000 0.989 43 T CB 1.456 70.325 68.868 0.001 0.000 1.005 43 T HN 0.275 nan 8.240 nan 0.000 0.442 44 I N 1.614 122.198 120.570 0.022 0.000 2.603 44 I HA 0.732 4.902 4.170 -0.000 0.000 0.300 44 I C 0.495 176.632 176.117 0.034 0.000 1.017 44 I CA -0.940 60.380 61.300 0.034 0.000 1.098 44 I CB 2.294 40.328 38.000 0.056 0.000 1.279 44 I HN 0.938 nan 8.210 nan 0.000 0.437 45 G N 5.743 114.564 108.800 0.036 0.000 2.626 45 G HA2 0.732 4.692 3.960 -0.000 0.000 0.304 45 G HA3 0.732 4.692 3.960 -0.000 0.000 0.304 45 G C -1.411 173.513 174.900 0.039 0.000 1.385 45 G CA -0.312 44.807 45.100 0.032 0.000 0.957 45 G HN 0.328 nan 8.290 nan 0.000 0.504 46 L N 1.863 123.107 121.223 0.035 0.000 2.362 46 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 46 L C 0.089 176.974 176.870 0.025 0.000 1.002 46 L CA -0.861 54.002 54.840 0.038 0.000 0.818 46 L CB 1.870 43.950 42.059 0.035 0.000 1.298 46 L HN 0.569 nan 8.230 nan 0.000 0.420 47 N N 2.214 120.932 118.700 0.030 0.000 2.738 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 47 N C -0.883 174.638 175.510 0.018 0.000 1.047 47 N CA 0.660 53.724 53.050 0.023 0.000 0.707 47 N CB -1.132 37.362 38.487 0.012 0.000 0.937 47 N HN 0.434 nan 8.380 nan 0.000 0.545 48 L N 0.227 121.464 121.223 0.023 0.000 2.416 48 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 48 L C -1.469 175.407 176.870 0.009 0.000 1.161 48 L CA -1.400 53.450 54.840 0.016 0.000 0.845 48 L CB 0.164 42.235 42.059 0.020 0.000 1.119 48 L HN -0.240 nan 8.230 nan 0.000 0.464 49 P HA -0.133 nan 4.420 nan 0.000 0.252 49 P C -0.386 176.906 177.300 -0.014 0.000 1.147 49 P CA 0.808 63.901 63.100 -0.012 0.000 0.779 49 P CB 0.337 32.025 31.700 -0.019 0.000 0.733 50 S N 3.130 118.817 115.700 -0.020 0.000 2.216 50 S HA 0.368 4.838 4.470 -0.000 0.000 0.156 50 S C 1.660 176.235 174.600 -0.043 0.000 1.665 50 S CA -0.152 58.028 58.200 -0.033 0.000 1.262 50 S CB -0.430 62.748 63.200 -0.035 0.000 1.207 50 S HN 0.461 nan 8.310 nan 0.000 0.427 51 G N 2.615 111.388 108.800 -0.045 0.000 2.469 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 51 G C 1.109 175.981 174.900 -0.047 0.000 1.150 51 G CA 1.375 46.447 45.100 -0.047 0.000 0.763 51 G HN 0.821 nan 8.290 nan 0.000 0.561 52 E N -1.120 119.049 120.200 -0.052 0.000 2.401 52 E HA 0.005 4.355 4.350 -0.000 0.000 0.199 52 E C 1.302 177.852 176.600 -0.084 0.000 1.023 52 E CA 0.807 57.173 56.400 -0.057 0.000 0.859 52 E CB 0.001 29.670 29.700 -0.052 0.000 0.780 52 E HN 0.349 nan 8.360 nan 0.000 0.523 53 M N -0.186 119.354 119.600 -0.100 0.000 4.510 53 M HA 0.233 4.713 4.480 -0.000 0.000 0.567 53 M C 0.708 176.962 176.300 -0.077 0.000 2.034 53 M CA 0.519 55.737 55.300 -0.136 0.000 0.564 53 M CB 0.934 33.338 32.600 -0.328 0.000 1.478 53 M HN 0.290 nan 8.290 nan 0.000 0.607 54 G N 2.387 111.160 108.800 -0.045 0.000 5.206 54 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.328 54 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.328 54 G C 0.459 175.353 174.900 -0.011 0.000 1.382 54 G CA 0.397 45.485 45.100 -0.020 0.000 0.994 54 G HN 0.425 nan 8.290 nan 0.000 0.800 55 R N 0.747 121.251 120.500 0.006 0.000 2.771 55 R HA 0.629 4.969 4.340 -0.000 0.000 0.274 55 R C -0.412 175.918 176.300 0.050 0.000 0.987 55 R CA -0.237 55.877 56.100 0.022 0.000 0.908 55 R CB 2.082 32.399 30.300 0.028 0.000 1.213 55 R HN 0.837 nan 8.270 nan 0.000 0.468 56 K N 0.297 120.732 120.400 0.058 0.000 2.571 56 K HA 0.470 4.790 4.320 -0.000 0.000 0.289 56 K C -1.526 175.120 176.600 0.076 0.000 1.028 56 K CA -1.049 55.297 56.287 0.099 0.000 0.895 56 K CB 1.723 34.300 32.500 0.128 0.000 1.534 56 K HN 0.226 nan 8.250 nan 0.000 0.421 57 D N 0.134 120.585 120.400 0.085 0.000 2.450 57 D HA 0.629 5.269 4.640 -0.000 0.000 0.238 57 D C -1.088 175.249 176.300 0.061 0.000 1.020 57 D CA -0.530 53.510 54.000 0.066 0.000 1.010 57 D CB 2.246 43.087 40.800 0.068 0.000 1.342 57 D HN 0.513 nan 8.370 nan 0.000 0.530 58 L N 0.604 121.855 121.223 0.048 0.000 2.611 58 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 58 L C -1.863 175.022 176.870 0.026 0.000 0.924 58 L CA -0.416 54.446 54.840 0.036 0.000 0.901 58 L CB 1.449 43.530 42.059 0.037 0.000 1.369 58 L HN 0.344 nan 8.230 nan 0.000 0.415 59 I N 3.711 124.289 120.570 0.013 0.000 2.474 59 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 59 I C -0.742 175.369 176.117 -0.010 0.000 1.005 59 I CA -0.692 60.610 61.300 0.003 0.000 1.113 59 I CB 2.107 40.103 38.000 -0.006 0.000 1.289 59 I HN 0.443 nan 8.210 nan 0.000 0.436 60 K N 5.656 126.046 120.400 -0.016 0.000 2.425 60 K HA 0.618 4.938 4.320 -0.000 0.000 0.259 60 K C -1.485 175.086 176.600 -0.049 0.000 0.978 60 K CA -0.293 55.975 56.287 -0.032 0.000 0.883 60 K CB 0.888 33.374 32.500 -0.023 0.000 1.110 60 K HN 0.345 nan 8.250 nan 0.000 0.436 61 I N 2.229 122.754 120.570 -0.074 0.000 2.389 61 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 61 I C -0.059 175.970 176.117 -0.147 0.000 0.999 61 I CA -0.555 60.689 61.300 -0.094 0.000 1.129 61 I CB 1.760 39.704 38.000 -0.093 0.000 1.288 61 I HN 0.491 nan 8.210 nan 0.000 0.444 62 E N 5.568 125.682 120.200 -0.143 0.000 2.249 62 E HA 0.315 4.665 4.350 -0.000 0.000 0.280 62 E C -0.300 176.167 176.600 -0.222 0.000 1.016 62 E CA -0.286 56.006 56.400 -0.180 0.000 0.830 62 E CB 0.491 30.117 29.700 -0.124 0.000 1.081 62 E HN 0.561 nan 8.360 nan 0.000 0.395 63 N N 2.190 120.700 118.700 -0.316 0.000 2.758 63 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 63 N C -1.372 173.916 175.510 -0.371 0.000 1.076 63 N CA 1.237 54.094 53.050 -0.322 0.000 0.696 63 N CB -1.151 37.245 38.487 -0.150 0.000 0.979 63 N HN 0.390 nan 8.380 nan 0.000 0.550 64 T N 0.529 114.722 114.554 -0.602 0.000 2.971 64 T HA 0.558 4.908 4.350 -0.000 0.000 0.304 64 T C -0.841 173.482 174.700 -0.629 0.000 1.038 64 T CA -0.373 61.482 62.100 -0.408 0.000 1.007 64 T CB 1.034 69.766 68.868 -0.227 0.000 1.055 64 T HN 0.056 nan 8.240 nan 0.000 0.451 65 F N 2.666 122.603 119.950 -0.022 0.000 2.445 65 F HA 0.543 5.070 4.527 -0.000 0.000 0.348 65 F C -0.327 175.459 175.800 -0.023 0.000 1.125 65 F CA -1.056 56.930 58.000 -0.023 0.000 0.983 65 F CB 1.296 40.284 39.000 -0.020 0.000 1.198 65 F HN 0.287 nan 8.300 nan 0.000 0.436 66 L N 3.767 125.058 121.223 0.113 0.000 2.268 66 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 66 L C -0.370 176.527 176.870 0.046 0.000 1.064 66 L CA 0.524 55.389 54.840 0.042 0.000 0.824 66 L CB 0.048 42.101 42.059 -0.011 0.000 1.202 66 L HN 0.537 nan 8.230 nan 0.000 0.433 67 S N 2.671 118.394 115.700 0.038 0.000 2.618 67 S HA 0.613 5.083 4.470 -0.000 0.000 0.277 67 S C -0.075 174.530 174.600 0.007 0.000 1.138 67 S CA -0.470 57.744 58.200 0.024 0.000 0.844 67 S CB 2.108 65.330 63.200 0.036 0.000 1.127 67 S HN 0.755 nan 8.310 nan 0.000 0.474 68 E N 1.010 121.209 120.200 -0.001 0.000 3.673 68 E HA -0.362 3.988 4.350 -0.000 0.000 0.332 68 E C 0.867 177.463 176.600 -0.006 0.000 1.360 68 E CA 1.776 58.174 56.400 -0.004 0.000 1.757 68 E CB -1.500 28.200 29.700 -0.000 0.000 1.646 68 E HN 0.879 nan 8.360 nan 0.000 0.353 69 D N 1.761 122.162 120.400 0.002 0.000 2.126 69 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 69 D C 1.875 178.173 176.300 -0.003 0.000 1.001 69 D CA 2.420 56.425 54.000 0.009 0.000 0.841 69 D CB -0.616 40.196 40.800 0.022 0.000 0.949 69 D HN 0.491 nan 8.370 nan 0.000 0.446 70 Q N 0.217 120.010 119.800 -0.012 0.000 2.135 70 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 70 Q C 2.655 178.585 176.000 -0.116 0.000 0.981 70 Q CA 1.415 57.188 55.803 -0.049 0.000 0.856 70 Q CB -0.033 28.686 28.738 -0.033 0.000 0.902 70 Q HN 0.243 nan 8.270 nan 0.000 0.425 71 V N 0.955 120.822 119.914 -0.077 0.000 2.358 71 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 71 V C 1.158 177.200 176.094 -0.086 0.000 1.047 71 V CA 2.054 64.302 62.300 -0.087 0.000 1.035 71 V CB -0.417 31.378 31.823 -0.046 0.000 0.658 71 V HN 0.321 nan 8.190 nan 0.000 0.452 72 D N -0.790 119.580 120.400 -0.051 0.000 2.264 72 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 72 D C 2.175 178.463 176.300 -0.020 0.000 0.966 72 D CA 0.630 54.611 54.000 -0.031 0.000 0.864 72 D CB -0.125 40.668 40.800 -0.011 0.000 0.933 72 D HN 0.360 nan 8.370 nan 0.000 0.499 73 Q N -0.104 119.678 119.800 -0.030 0.000 2.119 73 Q HA 0.007 4.346 4.340 -0.000 0.000 0.201 73 Q C 1.770 177.810 176.000 0.066 0.000 0.972 73 Q CA 0.751 56.583 55.803 0.048 0.000 0.847 73 Q CB -0.049 28.736 28.738 0.080 0.000 0.903 73 Q HN 0.332 nan 8.270 nan 0.000 0.433 74 L N -0.365 120.788 121.223 -0.118 0.000 2.450 74 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 74 L C 2.184 179.091 176.870 0.063 0.000 1.149 74 L CA 0.544 55.355 54.840 -0.048 0.000 0.816 74 L CB -0.679 41.264 42.059 -0.193 0.000 0.932 74 L HN 0.208 nan 8.230 nan 0.000 0.449 75 A N 0.369 123.191 122.820 0.002 0.000 1.948 75 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 75 A C 2.208 179.740 177.584 -0.086 0.000 1.177 75 A CA 1.717 53.732 52.037 -0.037 0.000 0.636 75 A CB -0.582 18.389 19.000 -0.049 0.000 0.815 75 A HN 0.332 nan 8.150 nan 0.000 0.449 76 L N -2.152 118.984 121.223 -0.144 0.000 2.275 76 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 76 L C 1.967 178.550 176.870 -0.478 0.000 1.119 76 L CA 1.636 56.250 54.840 -0.376 0.000 0.790 76 L CB -0.422 41.322 42.059 -0.524 0.000 0.919 76 L HN 0.562 nan 8.230 nan 0.000 0.443 77 Y N -2.121 118.199 120.300 0.033 0.000 2.539 77 Y HA 0.444 4.993 4.550 -0.000 0.000 0.284 77 Y C 1.433 177.333 175.900 0.001 0.000 1.134 77 Y CA 0.184 58.308 58.100 0.040 0.000 1.251 77 Y CB -0.138 38.376 38.460 0.091 0.000 1.260 77 Y HN -0.033 nan 8.280 nan 0.000 0.528 78 A N 1.239 124.132 122.820 0.121 0.000 3.248 78 A HA 0.364 4.684 4.320 -0.000 0.000 0.315 78 A C -1.996 175.551 177.584 -0.062 0.000 0.974 78 A CA -1.060 50.981 52.037 0.006 0.000 0.939 78 A CB -0.180 18.817 19.000 -0.005 0.000 1.061 78 A HN 0.056 nan 8.150 nan 0.000 0.481 79 P HA -0.140 nan 4.420 nan 0.000 0.226 79 P C -0.011 177.246 177.300 -0.072 0.000 1.153 79 P CA 1.026 64.088 63.100 -0.063 0.000 0.777 79 P CB 0.061 31.725 31.700 -0.060 0.000 0.794 80 Q N 0.251 119.976 119.800 -0.125 0.000 2.644 80 Q HA 0.709 5.049 4.340 -0.000 0.000 0.245 80 Q C -0.683 175.125 176.000 -0.319 0.000 1.064 80 Q CA -0.638 55.083 55.803 -0.136 0.000 0.860 80 Q CB 1.317 30.025 28.738 -0.050 0.000 1.145 80 Q HN -0.050 nan 8.270 nan 0.000 0.515 81 A N 1.445 124.171 122.820 -0.158 0.000 2.408 81 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 81 A C -0.358 177.203 177.584 -0.038 0.000 1.040 81 A CA -0.795 51.164 52.037 -0.131 0.000 0.707 81 A CB 1.343 20.276 19.000 -0.113 0.000 1.235 81 A HN 0.495 nan 8.150 nan 0.000 0.418 82 T N 0.053 114.612 114.554 0.008 0.000 2.767 82 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 82 T C -0.140 174.565 174.700 0.008 0.000 0.973 82 T CA -0.589 61.521 62.100 0.016 0.000 0.996 82 T CB 1.021 69.913 68.868 0.040 0.000 0.927 82 T HN 0.518 nan 8.240 nan 0.000 0.456 83 V N 4.205 124.119 119.914 -0.000 0.000 2.644 83 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 83 V C 0.022 176.127 176.094 0.018 0.000 1.053 83 V CA -0.864 61.437 62.300 0.002 0.000 0.987 83 V CB 1.060 32.878 31.823 -0.009 0.000 1.006 83 V HN 0.955 nan 8.190 nan 0.000 0.472 84 N N 4.519 123.236 118.700 0.028 0.000 2.352 84 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 84 N C -1.017 174.534 175.510 0.069 0.000 1.040 84 N CA -0.870 52.205 53.050 0.041 0.000 0.864 84 N CB 2.598 41.106 38.487 0.036 0.000 1.440 84 N HN 0.628 nan 8.380 nan 0.000 0.483 85 R N 1.506 122.067 120.500 0.102 0.000 2.549 85 R HA 0.663 5.003 4.340 -0.000 0.000 0.267 85 R C -0.479 175.928 176.300 0.179 0.000 1.045 85 R CA -0.528 55.698 56.100 0.211 0.000 1.115 85 R CB 0.902 31.353 30.300 0.251 0.000 1.121 85 R HN 0.473 nan 8.270 nan 0.000 0.543 86 I N 1.070 121.797 120.570 0.263 0.000 2.586 86 I HA 0.048 4.218 4.170 -0.000 0.000 0.288 86 I C 0.172 176.429 176.117 0.233 0.000 1.147 86 I CA -0.433 60.956 61.300 0.147 0.000 1.047 86 I CB 2.368 40.394 38.000 0.044 0.000 1.244 86 I HN 0.809 nan 8.210 nan 0.000 0.429 87 D N 4.110 124.598 120.400 0.147 0.000 2.324 87 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 87 D C -0.007 176.351 176.300 0.097 0.000 0.984 87 D CA 0.610 54.696 54.000 0.144 0.000 0.885 87 D CB 0.479 41.304 40.800 0.040 0.000 0.996 87 D HN 0.365 nan 8.370 nan 0.000 0.505 88 N N -0.672 118.068 118.700 0.066 0.000 3.321 88 N HA 0.024 4.764 4.740 -0.000 0.000 0.217 88 N C -1.006 174.594 175.510 0.150 0.000 1.405 88 N CA -0.399 52.702 53.050 0.085 0.000 0.799 88 N CB 0.571 39.126 38.487 0.113 0.000 1.619 88 N HN -0.066 nan 8.380 nan 0.000 0.648 89 Y N -0.701 119.624 120.300 0.041 0.000 4.860 89 Y HA -0.351 4.199 4.550 -0.000 0.000 0.229 89 Y C 0.433 176.351 175.900 0.030 0.000 0.996 89 Y CA 1.676 59.795 58.100 0.031 0.000 1.957 89 Y CB -0.494 37.980 38.460 0.023 0.000 1.564 89 Y HN 0.493 nan 8.280 nan 0.000 0.553 90 E N -1.843 118.438 120.200 0.135 0.000 2.449 90 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 90 E C -0.513 176.128 176.600 0.068 0.000 0.992 90 E CA -0.717 55.742 56.400 0.097 0.000 0.807 90 E CB 1.914 31.667 29.700 0.089 0.000 1.350 90 E HN -0.218 nan 8.360 nan 0.000 0.462 91 V N 1.726 121.674 119.914 0.057 0.000 2.644 91 V HA -0.090 4.030 4.120 -0.000 0.000 0.303 91 V C 1.181 177.300 176.094 0.042 0.000 1.058 91 V CA 0.749 63.078 62.300 0.048 0.000 1.228 91 V CB 0.270 32.116 31.823 0.039 0.000 0.861 91 V HN 0.556 nan 8.190 nan 0.000 0.484 92 V N 3.828 123.766 119.914 0.040 0.000 3.151 92 V HA 0.490 4.609 4.120 -0.000 0.000 0.241 92 V C 0.998 177.097 176.094 0.008 0.000 1.173 92 V CA 1.310 63.621 62.300 0.019 0.000 1.154 92 V CB 0.980 32.808 31.823 0.007 0.000 0.898 92 V HN 0.944 nan 8.190 nan 0.000 0.473 93 G N -0.088 108.722 108.800 0.016 0.000 2.612 93 G HA2 0.600 4.560 3.960 -0.000 0.000 0.298 93 G HA3 0.600 4.560 3.960 -0.000 0.000 0.298 93 G C -1.345 173.567 174.900 0.020 0.000 1.336 93 G CA -0.513 44.591 45.100 0.008 0.000 0.953 93 G HN 0.075 nan 8.290 nan 0.000 0.482 94 K N 1.202 121.611 120.400 0.015 0.000 2.705 94 K HA 0.495 4.815 4.320 -0.000 0.000 0.238 94 K C -0.520 176.087 176.600 0.012 0.000 0.996 94 K CA -0.407 55.891 56.287 0.019 0.000 1.007 94 K CB 0.923 33.435 32.500 0.020 0.000 1.206 94 K HN 0.466 nan 8.250 nan 0.000 0.488 95 S N 2.008 117.714 115.700 0.009 0.000 2.654 95 S HA 0.509 4.979 4.470 -0.000 0.000 0.283 95 S C -0.605 173.995 174.600 -0.001 0.000 1.180 95 S CA -0.822 57.379 58.200 0.002 0.000 1.021 95 S CB 1.454 64.653 63.200 -0.002 0.000 1.018 95 S HN 0.592 nan 8.310 nan 0.000 0.532 96 R N 1.862 122.359 120.500 -0.006 0.000 2.637 96 R HA 0.512 4.852 4.340 -0.000 0.000 0.291 96 R C -2.956 173.332 176.300 -0.020 0.000 0.963 96 R CA -2.103 53.991 56.100 -0.010 0.000 0.901 96 R CB 0.599 30.897 30.300 -0.004 0.000 1.160 96 R HN 0.342 nan 8.270 nan 0.000 0.457 97 P HA 0.102 nan 4.420 nan 0.000 0.267 97 P C -1.116 176.166 177.300 -0.030 0.000 1.209 97 P CA 0.066 63.144 63.100 -0.036 0.000 0.763 97 P CB 0.789 32.460 31.700 -0.047 0.000 0.816 98 S N 2.803 118.488 115.700 -0.026 0.000 2.537 98 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 98 S C -0.019 174.566 174.600 -0.026 0.000 1.092 98 S CA -1.074 57.111 58.200 -0.024 0.000 1.048 98 S CB 1.085 64.275 63.200 -0.017 0.000 1.053 98 S HN 0.290 nan 8.310 nan 0.000 0.501 99 L N 4.180 125.384 121.223 -0.031 0.000 2.540 99 L HA 0.248 4.588 4.340 -0.000 0.000 0.276 99 L C -1.498 175.364 176.870 -0.013 0.000 1.212 99 L CA -0.680 54.141 54.840 -0.031 0.000 0.893 99 L CB -0.252 41.781 42.059 -0.043 0.000 1.138 99 L HN 0.561 nan 8.230 nan 0.000 0.491 100 P HA 0.179 nan 4.420 nan 0.000 0.323 100 P C -0.309 177.001 177.300 0.018 0.000 1.309 100 P CA -0.123 62.985 63.100 0.013 0.000 0.739 100 P CB 0.835 32.552 31.700 0.028 0.000 1.454 101 E N -0.992 119.223 120.200 0.025 0.000 2.244 101 E HA 0.107 4.456 4.350 -0.000 0.000 0.196 101 E C 1.064 177.689 176.600 0.042 0.000 0.939 101 E CA 0.355 56.770 56.400 0.025 0.000 0.884 101 E CB 0.676 30.387 29.700 0.018 0.000 0.850 101 E HN 0.313 nan 8.360 nan 0.000 0.481 102 R N 0.402 120.933 120.500 0.053 0.000 2.795 102 R HA 0.557 4.897 4.340 -0.000 0.000 0.275 102 R C -1.307 175.054 176.300 0.102 0.000 0.981 102 R CA -0.524 55.621 56.100 0.076 0.000 0.917 102 R CB 1.636 31.968 30.300 0.054 0.000 1.202 102 R HN -0.105 nan 8.270 nan 0.000 0.469 103 I N 2.274 122.933 120.570 0.149 0.000 2.439 103 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 103 I C -0.783 175.457 176.117 0.205 0.000 1.021 103 I CA -0.530 60.874 61.300 0.173 0.000 1.091 103 I CB 1.860 39.961 38.000 0.168 0.000 1.242 103 I HN 0.423 nan 8.210 nan 0.000 0.439 104 D N 5.610 126.112 120.400 0.170 0.000 2.272 104 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 104 D C 0.336 176.723 176.300 0.145 0.000 0.990 104 D CA -0.215 53.877 54.000 0.152 0.000 0.931 104 D CB 1.723 42.589 40.800 0.109 0.000 1.195 104 D HN 0.591 nan 8.370 nan 0.000 0.477 105 N N -0.930 117.847 118.700 0.129 0.000 1.771 105 N HA -0.213 4.527 4.740 -0.000 0.000 0.215 105 N C 0.094 175.639 175.510 0.058 0.000 0.901 105 N CA 1.023 54.123 53.050 0.083 0.000 4.070 105 N CB -0.657 37.857 38.487 0.045 0.000 0.698 105 N HN 0.237 nan 8.380 nan 0.000 0.274 106 V N 2.875 122.811 119.914 0.037 0.000 2.348 106 V HA 0.624 4.744 4.120 -0.000 0.000 0.270 106 V C 0.283 176.413 176.094 0.061 0.000 1.037 106 V CA 0.028 62.302 62.300 -0.045 0.000 0.872 106 V CB 0.450 32.142 31.823 -0.219 0.000 1.002 106 V HN 0.281 nan 8.190 nan 0.000 0.464 107 L N 4.664 125.927 121.223 0.066 0.000 5.222 107 L HA 0.084 4.423 4.340 -0.000 0.000 0.222 107 L C -1.322 175.638 176.870 0.149 0.000 1.064 107 L CA -0.542 54.329 54.840 0.053 0.000 0.809 107 L CB 0.665 42.688 42.059 -0.061 0.000 1.364 107 L HN 0.323 nan 8.230 nan 0.000 0.236 108 V N 1.113 121.091 119.914 0.107 0.000 2.735 108 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 108 V C -0.121 176.144 176.094 0.285 0.000 1.061 108 V CA -0.636 61.792 62.300 0.214 0.000 0.913 108 V CB 2.153 34.050 31.823 0.123 0.000 1.005 108 V HN 0.879 nan 8.190 nan 0.000 0.428 109 C N 7.322 126.869 119.300 0.412 0.000 2.638 109 C HA 0.196 4.656 4.460 -0.000 0.000 0.410 109 C C -0.565 174.500 174.990 0.126 0.000 1.404 109 C CA -0.830 58.403 59.018 0.359 0.000 1.651 109 C CB 0.165 27.973 27.740 0.113 0.000 2.495 109 C HN 0.819 nan 8.230 nan 0.000 0.606 110 P HA -0.118 nan 4.420 nan 0.000 0.218 110 P C 0.173 177.401 177.300 -0.120 0.000 1.146 110 P CA 1.095 64.002 63.100 -0.321 0.000 0.813 110 P CB -0.170 31.053 31.700 -0.796 0.000 0.778 111 N N -0.310 118.382 118.700 -0.013 0.000 2.406 111 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 111 N C 1.281 176.945 175.510 0.257 0.000 1.203 111 N CA 0.313 53.465 53.050 0.171 0.000 0.945 111 N CB 0.051 38.694 38.487 0.260 0.000 1.165 111 N HN -0.092 nan 8.380 nan 0.000 0.485 112 S N 3.434 119.244 115.700 0.182 0.000 2.400 112 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 112 S C 1.389 176.116 174.600 0.212 0.000 1.025 112 S CA 1.305 59.604 58.200 0.165 0.000 0.993 112 S CB -0.160 63.072 63.200 0.054 0.000 0.808 112 S HN 0.633 nan 8.310 nan 0.000 0.478 113 N N 0.304 119.091 118.700 0.145 0.000 2.398 113 N HA 0.120 4.860 4.740 -0.000 0.000 0.188 113 N C 0.170 175.722 175.510 0.070 0.000 1.122 113 N CA 0.142 53.252 53.050 0.101 0.000 0.866 113 N CB -0.318 38.213 38.487 0.073 0.000 0.970 113 N HN 0.538 nan 8.380 nan 0.000 0.462 114 C N 0.170 119.495 119.300 0.042 0.000 2.653 114 C HA 0.103 4.563 4.460 -0.000 0.000 0.421 114 C C 2.218 177.117 174.990 -0.152 0.000 1.334 114 C CA -0.728 58.248 59.018 -0.070 0.000 1.885 114 C CB -0.954 26.693 27.740 -0.155 0.000 2.645 114 C HN 0.445 nan 8.230 nan 0.000 0.601 115 I N 4.690 125.176 120.570 -0.140 0.000 2.567 115 I HA -0.106 4.064 4.170 -0.000 0.000 0.257 115 I C 2.557 178.503 176.117 -0.284 0.000 1.184 115 I CA 2.206 63.403 61.300 -0.172 0.000 1.451 115 I CB -0.306 37.605 38.000 -0.148 0.000 1.089 115 I HN 0.925 nan 8.210 nan 0.000 0.441 116 S N -1.063 114.375 115.700 -0.437 0.000 2.440 116 S HA -0.290 4.179 4.470 -0.000 0.000 0.240 116 S C 1.929 176.390 174.600 -0.232 0.000 1.014 116 S CA 1.601 59.537 58.200 -0.440 0.000 0.980 116 S CB -1.217 61.748 63.200 -0.392 0.000 0.775 116 S HN 0.675 nan 8.310 nan 0.000 0.499 117 H N 1.151 120.169 119.070 -0.086 0.000 2.395 117 H HA 0.268 4.824 4.556 -0.000 0.000 0.299 117 H C 2.282 177.578 175.328 -0.052 0.000 1.070 117 H CA 0.922 56.939 56.048 -0.051 0.000 1.356 117 H CB -0.084 29.659 29.762 -0.032 0.000 1.401 117 H HN 0.606 nan 8.280 nan 0.000 0.524 118 A N 0.130 122.980 122.820 0.050 0.000 2.308 118 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 118 A C 0.366 177.937 177.584 -0.021 0.000 1.216 118 A CA 0.057 52.102 52.037 0.014 0.000 0.864 118 A CB 0.510 19.516 19.000 0.009 0.000 0.902 118 A HN 0.137 nan 8.150 nan 0.000 0.499 119 E N -0.450 119.718 120.200 -0.052 0.000 2.320 119 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 119 E C -2.643 173.916 176.600 -0.067 0.000 0.923 119 E CA -2.143 54.213 56.400 -0.073 0.000 0.796 119 E CB 0.784 30.409 29.700 -0.126 0.000 1.262 119 E HN -0.119 nan 8.360 nan 0.000 0.428 120 P HA 0.135 nan 4.420 nan 0.000 0.228 120 P C -0.605 176.674 177.300 -0.035 0.000 1.748 120 P CA 0.194 63.274 63.100 -0.033 0.000 0.909 120 P CB 0.086 31.773 31.700 -0.021 0.000 1.882 121 V N -0.081 119.797 119.914 -0.060 0.000 2.769 121 V HA 0.373 4.493 4.120 -0.000 0.000 0.312 121 V C -0.132 175.961 176.094 -0.002 0.000 1.061 121 V CA -0.620 61.650 62.300 -0.051 0.000 0.931 121 V CB 2.409 34.106 31.823 -0.210 0.000 1.010 121 V HN -0.015 nan 8.190 nan 0.000 0.433 122 S N 3.722 119.456 115.700 0.056 0.000 2.465 122 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 122 S C 0.183 174.863 174.600 0.133 0.000 1.201 122 S CA -0.272 57.975 58.200 0.077 0.000 1.053 122 S CB 0.924 64.167 63.200 0.072 0.000 0.953 122 S HN 1.077 nan 8.310 nan 0.000 0.488 123 S N 3.119 118.895 115.700 0.128 0.000 2.560 123 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 123 S C 0.127 174.815 174.600 0.147 0.000 1.350 123 S CA -0.508 57.789 58.200 0.161 0.000 1.024 123 S CB 0.757 64.097 63.200 0.232 0.000 0.864 123 S HN 0.584 nan 8.310 nan 0.000 0.536 124 S N 1.006 116.724 115.700 0.030 0.000 2.584 124 S HA 0.627 5.096 4.470 -0.000 0.000 0.280 124 S C -1.835 172.684 174.600 -0.135 0.000 1.162 124 S CA -0.779 57.438 58.200 0.028 0.000 0.951 124 S CB 0.137 63.313 63.200 -0.040 0.000 1.108 124 S HN 0.585 nan 8.310 nan 0.000 0.464 125 F N 2.258 122.238 119.950 0.050 0.000 2.551 125 F HA 0.784 5.311 4.527 -0.000 0.000 0.316 125 F C 0.408 176.228 175.800 0.035 0.000 1.089 125 F CA -0.653 57.378 58.000 0.053 0.000 0.915 125 F CB 2.128 41.178 39.000 0.084 0.000 1.186 125 F HN 0.692 nan 8.300 nan 0.000 0.456 126 A N 2.362 125.295 122.820 0.189 0.000 2.276 126 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 126 A C -0.984 176.674 177.584 0.123 0.000 1.229 126 A CA -0.618 51.484 52.037 0.108 0.000 0.851 126 A CB 0.568 19.596 19.000 0.048 0.000 1.165 126 A HN 0.540 nan 8.150 nan 0.000 0.513 127 V N 3.055 123.021 119.914 0.087 0.000 2.465 127 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 127 V C 0.436 176.554 176.094 0.040 0.000 1.045 127 V CA -0.281 62.058 62.300 0.064 0.000 0.938 127 V CB 1.121 32.969 31.823 0.043 0.000 0.986 127 V HN 0.921 nan 8.190 nan 0.000 0.467 128 R N 3.381 123.902 120.500 0.036 0.000 2.510 128 R HA 0.328 4.668 4.340 -0.000 0.000 0.294 128 R C -0.675 175.632 176.300 0.012 0.000 1.056 128 R CA -0.785 55.328 56.100 0.022 0.000 0.918 128 R CB 1.093 31.409 30.300 0.026 0.000 1.187 128 R HN 0.473 nan 8.270 nan 0.000 0.437 129 K N 3.661 124.059 120.400 -0.003 0.000 2.171 129 K HA 0.087 4.407 4.320 -0.000 0.000 0.274 129 K C -0.615 175.984 176.600 -0.001 0.000 1.110 129 K CA -0.344 55.934 56.287 -0.015 0.000 0.952 129 K CB 0.389 32.873 32.500 -0.025 0.000 1.309 129 K HN 0.362 nan 8.250 nan 0.000 0.414 130 R N 3.090 123.597 120.500 0.011 0.000 2.296 130 R HA 0.223 4.562 4.340 -0.000 0.000 0.327 130 R C -0.724 175.584 176.300 0.013 0.000 1.137 130 R CA -0.493 55.615 56.100 0.013 0.000 1.020 130 R CB -0.536 29.776 30.300 0.021 0.000 1.110 130 R HN 0.521 nan 8.270 nan 0.000 0.499 131 A N 4.413 127.235 122.820 0.004 0.000 2.538 131 A HA -0.050 4.270 4.320 -0.000 0.000 0.280 131 A C 0.745 178.335 177.584 0.009 0.000 0.987 131 A CA 1.545 53.583 52.037 0.002 0.000 0.992 131 A CB -0.785 18.215 19.000 0.000 0.000 0.841 131 A HN 1.095 nan 8.150 nan 0.000 0.478 132 N N -0.292 118.414 118.700 0.010 0.000 2.458 132 N HA -0.145 4.595 4.740 -0.000 0.000 0.245 132 N C -0.300 175.227 175.510 0.029 0.000 1.659 132 N CA 0.998 54.060 53.050 0.019 0.000 3.296 132 N CB -0.563 37.939 38.487 0.025 0.000 1.510 132 N HN 0.840 nan 8.380 nan 0.000 1.133 133 D N 0.412 120.838 120.400 0.044 0.000 2.727 133 D HA 0.481 5.121 4.640 -0.000 0.000 0.264 133 D C -0.713 175.604 176.300 0.029 0.000 1.101 133 D CA -0.392 53.656 54.000 0.079 0.000 1.122 133 D CB 0.888 41.798 40.800 0.183 0.000 1.390 133 D HN 0.287 nan 8.370 nan 0.000 0.606 134 I N 0.276 120.878 120.570 0.054 0.000 2.418 134 I HA 0.566 4.736 4.170 -0.000 0.000 0.287 134 I C -0.288 175.945 176.117 0.193 0.000 1.008 134 I CA -0.880 60.434 61.300 0.022 0.000 1.104 134 I CB 1.737 39.611 38.000 -0.211 0.000 1.264 134 I HN 0.554 nan 8.210 nan 0.000 0.438 135 A N 7.648 130.537 122.820 0.114 0.000 2.303 135 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 135 A C -0.754 176.904 177.584 0.123 0.000 1.149 135 A CA -0.456 51.653 52.037 0.120 0.000 0.822 135 A CB 0.740 19.786 19.000 0.075 0.000 1.131 135 A HN 0.702 nan 8.150 nan 0.000 0.493 136 L N 2.132 123.457 121.223 0.170 0.000 2.343 136 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 136 L C 0.077 177.181 176.870 0.390 0.000 0.996 136 L CA -0.418 54.569 54.840 0.244 0.000 0.831 136 L CB 1.684 43.808 42.059 0.108 0.000 1.232 136 L HN 0.727 nan 8.230 nan 0.000 0.413 137 K N 2.507 123.092 120.400 0.309 0.000 2.211 137 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 137 K C -0.625 176.083 176.600 0.179 0.000 1.024 137 K CA -0.494 55.917 56.287 0.207 0.000 0.887 137 K CB 1.569 34.109 32.500 0.067 0.000 1.084 137 K HN 0.674 nan 8.250 nan 0.000 0.463 138 C N 4.808 124.140 119.300 0.052 0.000 2.637 138 C HA 0.107 4.567 4.460 -0.000 0.000 0.418 138 C C 1.888 176.715 174.990 -0.272 0.000 1.319 138 C CA -0.154 58.618 59.018 -0.410 0.000 1.949 138 C CB -0.046 27.563 27.740 -0.220 0.000 2.639 138 C HN 1.107 nan 8.230 nan 0.000 0.594 139 K N 3.011 123.173 120.400 -0.395 0.000 2.103 139 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 139 K C 0.889 177.205 176.600 -0.473 0.000 1.048 139 K CA 2.238 58.263 56.287 -0.437 0.000 0.930 139 K CB -0.169 31.966 32.500 -0.609 0.000 0.716 139 K HN 0.885 nan 8.250 nan 0.000 0.444 140 Y N -0.026 120.181 120.300 -0.155 0.000 2.190 140 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 140 Y C 2.769 178.620 175.900 -0.080 0.000 1.115 140 Y CA 1.050 59.083 58.100 -0.112 0.000 1.107 140 Y CB -0.681 37.701 38.460 -0.130 0.000 1.033 140 Y HN 0.365 nan 8.280 nan 0.000 0.502 141 C N -0.690 118.669 119.300 0.099 0.000 2.495 141 C HA 0.195 4.655 4.460 -0.000 0.000 0.275 141 C C 0.963 175.967 174.990 0.023 0.000 1.392 141 C CA 0.219 59.275 59.018 0.064 0.000 1.766 141 C CB -0.868 26.926 27.740 0.091 0.000 1.933 141 C HN 0.684 nan 8.230 nan 0.000 0.519 142 E N -0.153 120.042 120.200 -0.007 0.000 3.181 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.293 142 E C -0.646 175.920 176.600 -0.057 0.000 0.936 142 E CA 0.521 56.898 56.400 -0.039 0.000 0.975 142 E CB -0.913 28.762 29.700 -0.042 0.000 1.496 142 E HN 0.702 nan 8.360 nan 0.000 0.429 143 K N 1.107 121.474 120.400 -0.054 0.000 2.143 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.272 143 K C -0.006 176.355 176.600 -0.398 0.000 1.001 143 K CA -0.267 55.866 56.287 -0.257 0.000 0.915 143 K CB 1.382 33.713 32.500 -0.281 0.000 1.047 143 K HN 0.120 nan 8.250 nan 0.000 0.458 144 E N 2.544 122.433 120.200 -0.519 0.000 2.156 144 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 144 E C -1.254 175.027 176.600 -0.532 0.000 0.965 144 E CA -0.442 55.749 56.400 -0.349 0.000 0.789 144 E CB 0.590 30.194 29.700 -0.160 0.000 1.098 144 E HN 0.251 nan 8.360 nan 0.000 0.397 145 F N 1.143 121.146 119.950 0.088 0.000 2.603 145 F HA 0.282 4.809 4.527 -0.000 0.000 0.317 145 F C 0.483 176.290 175.800 0.012 0.000 1.066 145 F CA -1.081 56.946 58.000 0.046 0.000 0.941 145 F CB 1.692 40.721 39.000 0.048 0.000 1.291 145 F HN 0.344 nan 8.300 nan 0.000 0.472 146 S N 0.405 116.203 115.700 0.163 0.000 2.585 146 S HA 0.049 4.519 4.470 -0.000 0.000 0.273 146 S C 1.082 175.641 174.600 -0.068 0.000 1.339 146 S CA -0.316 57.905 58.200 0.035 0.000 1.028 146 S CB 0.394 63.556 63.200 -0.063 0.000 0.906 146 S HN 0.849 nan 8.310 nan 0.000 0.528 147 H N 1.966 121.033 119.070 -0.004 0.000 2.518 147 H HA -0.029 4.527 4.556 -0.000 0.000 0.289 147 H C 1.179 176.465 175.328 -0.069 0.000 1.051 147 H CA 1.683 57.696 56.048 -0.060 0.000 1.280 147 H CB -0.886 28.824 29.762 -0.087 0.000 1.380 147 H HN 0.762 nan 8.280 nan 0.000 0.566 148 N N 0.391 118.624 118.700 -0.779 0.000 2.300 148 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 148 N C 1.900 177.288 175.510 -0.204 0.000 1.016 148 N CA 0.897 53.698 53.050 -0.416 0.000 0.876 148 N CB 0.325 38.595 38.487 -0.363 0.000 0.979 148 N HN 0.051 nan 8.380 nan 0.000 0.432 149 V N 0.587 120.408 119.914 -0.155 0.000 2.427 149 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 149 V C 2.096 178.101 176.094 -0.148 0.000 1.051 149 V CA 1.250 63.487 62.300 -0.105 0.000 1.048 149 V CB -0.360 31.440 31.823 -0.039 0.000 0.666 149 V HN 0.152 nan 8.190 nan 0.000 0.456 150 V N -0.495 119.315 119.914 -0.173 0.000 2.407 150 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 150 V C 2.050 178.052 176.094 -0.153 0.000 1.041 150 V CA 1.240 63.406 62.300 -0.223 0.000 1.040 150 V CB -0.602 31.023 31.823 -0.330 0.000 0.671 150 V HN 0.432 nan 8.190 nan 0.000 0.455 151 L N -0.003 121.150 121.223 -0.117 0.000 2.749 151 L HA 0.026 4.366 4.340 -0.000 0.000 0.245 151 L C 1.890 178.750 176.870 -0.017 0.000 1.156 151 L CA 0.666 55.479 54.840 -0.045 0.000 0.890 151 L CB -0.589 41.451 42.059 -0.032 0.000 1.036 151 L HN 0.399 nan 8.230 nan 0.000 0.441 152 A N -0.701 122.092 122.820 -0.046 0.000 2.068 152 A HA 0.296 4.616 4.320 -0.000 0.000 0.206 152 A C 0.509 178.068 177.584 -0.043 0.000 1.822 152 A CA 0.429 52.447 52.037 -0.032 0.000 0.899 152 A CB 0.431 19.408 19.000 -0.039 0.000 1.251 152 A HN 0.407 nan 8.150 nan 0.000 0.599 153 N N 0.000 118.658 118.700 -0.070 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 153 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667