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 1r2k_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVSTEFIPTR IAILTVSNRR GEEDDTSGHY LRDSAQEAGH HVVDKAIVKE DATA SEQUENCE NRYAIRAQVS AWIASDDVQV VLITGGTGLT EGDQAPEALL PLFDREVEGF DATA SEQUENCE GEVFRXLSFE EIGTSTLQSR AVAGVANKTL IFAXPGSTKA CRTAWENIIA DATA SEQUENCE PQLDARTRPC NFHPHLKK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.052 176.000 0.087 0.000 1.003 2 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 2 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 3 V N 2.557 122.506 119.914 0.058 0.000 2.487 3 V HA 0.512 4.633 4.120 0.001 0.000 0.298 3 V C 0.106 176.209 176.094 0.015 0.000 1.028 3 V CA -0.516 61.805 62.300 0.034 0.000 0.860 3 V CB 1.638 33.466 31.823 0.007 0.000 0.991 3 V HN 0.745 nan 8.190 nan 0.000 0.427 4 S N 2.663 118.341 115.700 -0.036 0.000 2.632 4 S HA 0.237 4.707 4.470 0.001 0.000 0.267 4 S C 1.410 175.986 174.600 -0.040 0.000 1.276 4 S CA 0.326 58.486 58.200 -0.067 0.000 0.998 4 S CB 1.403 64.487 63.200 -0.195 0.000 0.953 4 S HN 1.043 nan 8.310 nan 0.000 0.547 5 T N 0.039 114.579 114.554 -0.024 0.000 3.057 5 T HA 0.268 4.618 4.350 0.001 0.000 0.254 5 T C 0.203 174.903 174.700 0.000 0.000 1.094 5 T CA 0.033 62.129 62.100 -0.007 0.000 1.088 5 T CB -0.076 68.792 68.868 -0.000 0.000 0.934 5 T HN 0.555 nan 8.240 nan 0.000 0.497 6 E N 0.544 120.738 120.200 -0.010 0.000 2.316 6 E HA 0.476 4.826 4.350 0.001 0.000 0.258 6 E C -1.386 175.231 176.600 0.028 0.000 0.952 6 E CA -1.246 55.167 56.400 0.022 0.000 0.818 6 E CB 1.133 30.844 29.700 0.019 0.000 1.260 6 E HN 0.280 nan 8.360 nan 0.000 0.416 7 F N 1.117 121.028 119.950 -0.065 0.000 2.412 7 F HA 0.394 4.921 4.527 0.000 0.000 0.348 7 F C -0.329 175.430 175.800 -0.068 0.000 1.102 7 F CA -0.339 57.616 58.000 -0.075 0.000 1.196 7 F CB 0.398 39.348 39.000 -0.083 0.000 1.144 7 F HN 0.232 nan 8.300 nan 0.000 0.541 8 I N 7.471 127.479 120.570 -0.937 0.000 2.436 8 I HA 0.333 4.503 4.170 0.001 0.000 0.289 8 I C -2.425 173.159 176.117 -0.889 0.000 1.010 8 I CA -2.176 58.745 61.300 -0.632 0.000 1.098 8 I CB 1.888 39.645 38.000 -0.405 0.000 1.266 8 I HN 0.459 nan 8.210 nan 0.000 0.434 9 P HA 0.202 nan 4.420 nan 0.000 0.275 9 P C -0.594 176.810 177.300 0.173 0.000 1.228 9 P CA -0.267 62.825 63.100 -0.014 0.000 0.786 9 P CB 0.805 32.603 31.700 0.163 0.000 0.927 10 T N -0.326 114.441 114.554 0.355 0.000 2.912 10 T HA 0.593 4.943 4.350 0.001 0.000 0.288 10 T C -0.163 174.619 174.700 0.137 0.000 1.030 10 T CA -1.116 61.061 62.100 0.129 0.000 1.020 10 T CB 1.096 69.923 68.868 -0.068 0.000 1.056 10 T HN 0.071 nan 8.240 nan 0.000 0.480 11 R N 1.710 122.251 120.500 0.069 0.000 2.205 11 R HA 0.569 4.910 4.340 0.001 0.000 0.342 11 R C -0.509 175.762 176.300 -0.048 0.000 1.058 11 R CA -0.196 55.927 56.100 0.038 0.000 0.904 11 R CB 0.046 30.347 30.300 0.001 0.000 1.089 11 R HN 0.614 nan 8.270 nan 0.000 0.471 12 I N 1.631 122.165 120.570 -0.061 0.000 2.493 12 I HA 0.551 4.721 4.170 0.001 0.000 0.298 12 I C -0.064 175.904 176.117 -0.248 0.000 0.998 12 I CA -0.953 60.265 61.300 -0.136 0.000 1.137 12 I CB 2.119 40.065 38.000 -0.090 0.000 1.310 12 I HN 0.533 nan 8.210 nan 0.000 0.445 13 A N 7.088 129.664 122.820 -0.408 0.000 2.331 13 A HA 0.833 5.153 4.320 0.001 0.000 0.320 13 A C -0.736 176.540 177.584 -0.514 0.000 1.138 13 A CA -0.487 51.117 52.037 -0.723 0.000 0.790 13 A CB 0.851 18.855 19.000 -1.660 0.000 1.206 13 A HN 0.644 nan 8.150 nan 0.000 0.470 14 I N 1.767 122.142 120.570 -0.326 0.000 2.562 14 I HA 0.542 4.712 4.170 0.001 0.000 0.301 14 I C -0.917 175.258 176.117 0.096 0.000 1.003 14 I CA -0.871 60.373 61.300 -0.093 0.000 1.127 14 I CB 1.930 39.892 38.000 -0.063 0.000 1.304 14 I HN 0.575 nan 8.210 nan 0.000 0.446 15 L N 4.409 125.735 121.223 0.171 0.000 2.436 15 L HA 0.535 4.876 4.340 0.001 0.000 0.268 15 L C -0.820 176.125 176.870 0.126 0.000 0.974 15 L CA 0.177 55.163 54.840 0.244 0.000 0.826 15 L CB 2.220 44.501 42.059 0.369 0.000 1.291 15 L HN 0.504 nan 8.230 nan 0.000 0.406 16 T N 3.994 118.600 114.554 0.088 0.000 2.797 16 T HA 0.603 4.954 4.350 0.001 0.000 0.279 16 T C -0.763 173.959 174.700 0.036 0.000 0.991 16 T CA -0.377 61.750 62.100 0.045 0.000 0.979 16 T CB 1.542 70.415 68.868 0.009 0.000 0.943 16 T HN 0.328 nan 8.240 nan 0.000 0.444 17 V N 3.392 123.323 119.914 0.029 0.000 2.328 17 V HA 0.745 4.866 4.120 0.001 0.000 0.278 17 V C 0.034 176.135 176.094 0.011 0.000 1.021 17 V CA -0.327 61.984 62.300 0.017 0.000 0.838 17 V CB 1.015 32.847 31.823 0.015 0.000 0.999 17 V HN 0.945 nan 8.190 nan 0.000 0.447 18 S N 3.489 119.193 115.700 0.007 0.000 2.556 18 S HA 0.347 4.817 4.470 0.001 0.000 0.280 18 S C 0.223 174.826 174.600 0.005 0.000 1.141 18 S CA -0.624 57.579 58.200 0.005 0.000 0.883 18 S CB 1.424 64.626 63.200 0.003 0.000 1.103 18 S HN 0.720 nan 8.310 nan 0.000 0.453 19 N N 1.807 120.510 118.700 0.005 0.000 2.333 19 N HA 0.120 4.861 4.740 0.001 0.000 0.178 19 N C 1.828 177.342 175.510 0.007 0.000 1.018 19 N CA 0.396 53.449 53.050 0.006 0.000 0.882 19 N CB 0.105 38.596 38.487 0.007 0.000 0.984 19 N HN 0.458 nan 8.380 nan 0.000 0.434 20 R N 0.470 120.975 120.500 0.007 0.000 2.074 20 R HA 0.187 4.527 4.340 0.001 0.000 0.218 20 R C 0.173 176.478 176.300 0.008 0.000 1.137 20 R CA -0.088 56.017 56.100 0.008 0.000 0.998 20 R CB -0.022 30.282 30.300 0.008 0.000 0.895 20 R HN -0.049 nan 8.270 nan 0.000 0.442 21 R N 1.118 121.621 120.500 0.005 0.000 2.505 21 R HA -0.021 4.320 4.340 0.001 0.000 0.274 21 R C 0.262 176.564 176.300 0.004 0.000 0.955 21 R CA 0.847 56.947 56.100 0.001 0.000 1.109 21 R CB -0.046 30.248 30.300 -0.009 0.000 0.890 21 R HN 0.381 nan 8.270 nan 0.000 0.415 22 G N 0.495 109.300 108.800 0.009 0.000 2.788 22 G HA2 0.219 4.179 3.960 0.001 0.000 0.293 22 G HA3 0.219 4.179 3.960 0.001 0.000 0.293 22 G C -0.069 174.845 174.900 0.023 0.000 1.305 22 G CA -0.539 44.573 45.100 0.019 0.000 1.005 22 G HN 0.472 nan 8.290 nan 0.000 0.496 23 E N 0.042 120.273 120.200 0.051 0.000 2.118 23 E HA -0.154 4.196 4.350 0.001 0.000 0.195 23 E C 2.396 179.118 176.600 0.203 0.000 0.992 23 E CA 1.571 58.032 56.400 0.102 0.000 0.804 23 E CB 0.006 29.779 29.700 0.123 0.000 0.741 23 E HN 0.815 nan 8.360 nan 0.000 0.458 24 E N 1.148 121.436 120.200 0.146 0.000 2.047 24 E HA -0.159 4.192 4.350 0.001 0.000 0.191 24 E C 0.619 177.320 176.600 0.169 0.000 0.987 24 E CA 1.328 57.825 56.400 0.161 0.000 0.799 24 E CB -0.291 29.458 29.700 0.082 0.000 0.752 24 E HN 0.142 nan 8.360 nan 0.000 0.449 25 D N 1.084 121.537 120.400 0.088 0.000 2.722 25 D HA 0.061 4.701 4.640 0.001 0.000 0.239 25 D C -0.567 175.732 176.300 -0.002 0.000 1.249 25 D CA -0.279 53.755 54.000 0.056 0.000 0.830 25 D CB 0.060 40.881 40.800 0.035 0.000 1.025 25 D HN -0.026 nan 8.370 nan 0.000 0.486 26 D N 0.330 120.678 120.400 -0.087 0.000 2.622 26 D HA 0.109 4.749 4.640 0.001 0.000 0.262 26 D C 0.856 176.934 176.300 -0.370 0.000 1.189 26 D CA -0.297 53.548 54.000 -0.258 0.000 0.985 26 D CB 0.690 41.269 40.800 -0.369 0.000 0.994 26 D HN -0.145 nan 8.370 nan 0.000 0.513 27 T N -0.374 114.126 114.554 -0.090 0.000 2.720 27 T HA -0.139 4.211 4.350 0.001 0.000 0.268 27 T C 1.849 176.564 174.700 0.025 0.000 1.037 27 T CA 1.218 63.329 62.100 0.019 0.000 1.144 27 T CB 0.079 68.969 68.868 0.037 0.000 0.864 27 T HN 0.214 nan 8.240 nan 0.000 0.444 28 S N 0.609 116.302 115.700 -0.010 0.000 2.371 28 S HA 0.040 4.511 4.470 0.001 0.000 0.224 28 S C 2.462 177.088 174.600 0.044 0.000 1.029 28 S CA 0.956 59.187 58.200 0.052 0.000 0.978 28 S CB -0.743 62.479 63.200 0.036 0.000 0.833 28 S HN 0.637 nan 8.310 nan 0.000 0.466 29 G N 1.935 110.686 108.800 -0.082 0.000 2.446 29 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 29 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 29 G C 1.161 176.043 174.900 -0.031 0.000 1.168 29 G CA 0.929 45.975 45.100 -0.090 0.000 0.771 29 G HN 0.480 nan 8.290 nan 0.000 0.551 30 H N -0.787 118.297 119.070 0.023 0.000 2.319 30 H HA -0.125 4.431 4.556 0.001 0.000 0.299 30 H C 2.160 177.472 175.328 -0.026 0.000 1.092 30 H CA 1.303 57.351 56.048 -0.001 0.000 1.302 30 H CB -0.959 28.816 29.762 0.021 0.000 1.373 30 H HN 0.486 nan 8.280 nan 0.000 0.497 31 Y N 1.517 121.843 120.300 0.044 0.000 2.128 31 Y HA -0.213 4.337 4.550 0.001 0.000 0.284 31 Y C 2.431 178.237 175.900 -0.157 0.000 1.154 31 Y CA 1.329 59.405 58.100 -0.040 0.000 1.149 31 Y CB -0.706 37.739 38.460 -0.026 0.000 0.976 31 Y HN 0.047 nan 8.280 nan 0.000 0.505 32 L N -0.022 120.997 121.223 -0.341 0.000 2.056 32 L HA -0.186 4.155 4.340 0.001 0.000 0.207 32 L C 2.845 179.395 176.870 -0.532 0.000 1.078 32 L CA 1.703 56.212 54.840 -0.551 0.000 0.749 32 L CB -0.615 41.308 42.059 -0.227 0.000 0.901 32 L HN 0.170 nan 8.230 nan 0.000 0.433 33 R N 0.350 120.682 120.500 -0.280 0.000 2.073 33 R HA -0.180 4.160 4.340 0.001 0.000 0.234 33 R C 1.837 177.985 176.300 -0.254 0.000 1.134 33 R CA 2.040 58.014 56.100 -0.209 0.000 0.952 33 R CB -0.204 30.052 30.300 -0.073 0.000 0.850 33 R HN 0.301 nan 8.270 nan 0.000 0.433 34 D N 0.088 120.340 120.400 -0.246 0.000 2.092 34 D HA -0.111 4.529 4.640 0.001 0.000 0.193 34 D C 2.035 178.132 176.300 -0.338 0.000 0.994 34 D CA 1.660 55.521 54.000 -0.231 0.000 0.828 34 D CB -0.404 40.300 40.800 -0.160 0.000 0.963 34 D HN 0.146 nan 8.370 nan 0.000 0.450 35 S N 0.437 115.774 115.700 -0.605 0.000 2.359 35 S HA -0.168 4.303 4.470 0.001 0.000 0.224 35 S C 2.109 176.354 174.600 -0.593 0.000 1.035 35 S CA 1.235 59.008 58.200 -0.711 0.000 1.018 35 S CB -0.377 61.991 63.200 -1.386 0.000 0.876 35 S HN 0.383 nan 8.310 nan 0.000 0.448 36 A N 1.467 123.818 122.820 -0.780 0.000 1.892 36 A HA -0.244 4.077 4.320 0.001 0.000 0.218 36 A C 2.139 179.679 177.584 -0.073 0.000 1.188 36 A CA 1.773 53.559 52.037 -0.418 0.000 0.631 36 A CB -0.695 18.076 19.000 -0.382 0.000 0.822 36 A HN 0.603 nan 8.150 nan 0.000 0.447 37 Q N -0.800 118.912 119.800 -0.146 0.000 2.049 37 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 37 Q C 1.761 177.692 176.000 -0.116 0.000 0.971 37 Q CA 1.320 57.061 55.803 -0.103 0.000 0.833 37 Q CB -0.254 28.425 28.738 -0.098 0.000 0.896 37 Q HN 0.754 nan 8.270 nan 0.000 0.434 38 E N 0.349 120.476 120.200 -0.122 0.000 2.455 38 E HA -0.147 4.203 4.350 0.001 0.000 0.202 38 E C 1.153 177.688 176.600 -0.109 0.000 1.045 38 E CA 0.651 56.988 56.400 -0.105 0.000 0.872 38 E CB 0.027 29.675 29.700 -0.087 0.000 0.792 38 E HN 0.315 nan 8.360 nan 0.000 0.542 39 A N -0.561 122.201 122.820 -0.097 0.000 2.343 39 A HA 0.415 4.735 4.320 0.001 0.000 0.223 39 A C 1.583 178.869 177.584 -0.497 0.000 1.214 39 A CA 0.524 52.465 52.037 -0.161 0.000 0.900 39 A CB 0.456 19.552 19.000 0.159 0.000 0.942 39 A HN 0.270 nan 8.150 nan 0.000 0.507 40 G N -1.080 107.503 108.800 -0.362 0.000 2.163 40 G HA2 -0.189 3.771 3.960 0.001 0.000 0.213 40 G HA3 -0.189 3.771 3.960 0.001 0.000 0.213 40 G C -0.023 174.780 174.900 -0.162 0.000 0.991 40 G CA 0.227 45.099 45.100 -0.381 0.000 0.653 40 G HN 0.714 nan 8.290 nan 0.000 0.518 41 H N 0.277 119.394 119.070 0.080 0.000 2.495 41 H HA 0.648 5.204 4.556 0.001 0.000 0.350 41 H C 0.169 175.384 175.328 -0.188 0.000 1.202 41 H CA -0.536 55.518 56.048 0.011 0.000 1.322 41 H CB 0.711 30.563 29.762 0.150 0.000 1.544 41 H HN 0.301 nan 8.280 nan 0.000 0.565 42 H N 0.956 120.147 119.070 0.202 0.000 2.519 42 H HA 0.171 4.727 4.556 0.001 0.000 0.316 42 H C -0.628 174.717 175.328 0.027 0.000 1.065 42 H CA -0.491 55.606 56.048 0.082 0.000 1.264 42 H CB 1.159 30.956 29.762 0.058 0.000 1.413 42 H HN 0.233 nan 8.280 nan 0.000 0.465 43 V N 5.544 125.514 119.914 0.093 0.000 2.322 43 V HA -0.046 4.075 4.120 0.001 0.000 0.258 43 V C 1.645 177.731 176.094 -0.014 0.000 1.074 43 V CA -0.157 62.141 62.300 -0.004 0.000 0.909 43 V CB 0.400 32.200 31.823 -0.038 0.000 1.090 43 V HN 0.687 nan 8.190 nan 0.000 0.486 44 V N 0.396 120.280 119.914 -0.051 0.000 3.380 44 V HA 0.216 4.336 4.120 0.001 0.000 0.268 44 V C 0.503 176.549 176.094 -0.080 0.000 1.168 44 V CA 0.860 63.124 62.300 -0.061 0.000 1.156 44 V CB -0.391 31.387 31.823 -0.076 0.000 0.785 44 V HN 0.773 nan 8.190 nan 0.000 0.487 45 D N -0.795 119.524 120.400 -0.135 0.000 2.720 45 D HA 0.431 5.071 4.640 0.001 0.000 0.239 45 D C -1.358 174.893 176.300 -0.081 0.000 1.218 45 D CA -0.514 53.445 54.000 -0.068 0.000 0.748 45 D CB 2.205 42.991 40.800 -0.022 0.000 1.387 45 D HN 0.316 nan 8.370 nan 0.000 0.438 46 K N 0.992 121.448 120.400 0.093 0.000 2.546 46 K HA 0.871 5.191 4.320 0.001 0.000 0.264 46 K C -2.026 174.712 176.600 0.229 0.000 0.937 46 K CA -0.555 55.809 56.287 0.128 0.000 0.833 46 K CB 1.864 34.401 32.500 0.062 0.000 1.378 46 K HN 0.511 nan 8.250 nan 0.000 0.432 47 A N 2.970 125.939 122.820 0.249 0.000 2.601 47 A HA 0.672 4.993 4.320 0.001 0.000 0.291 47 A C -1.754 175.904 177.584 0.123 0.000 1.075 47 A CA -0.829 51.318 52.037 0.182 0.000 0.671 47 A CB 0.989 20.104 19.000 0.192 0.000 1.277 47 A HN 0.560 nan 8.150 nan 0.000 0.417 48 I N 0.904 121.515 120.570 0.068 0.000 2.545 48 I HA 0.631 4.801 4.170 0.001 0.000 0.292 48 I C -0.514 175.614 176.117 0.019 0.000 1.040 48 I CA -1.124 60.201 61.300 0.040 0.000 1.068 48 I CB 2.072 40.087 38.000 0.026 0.000 1.251 48 I HN 0.692 nan 8.210 nan 0.000 0.424 49 V N 1.936 121.856 119.914 0.010 0.000 3.040 49 V HA 0.628 4.748 4.120 0.001 0.000 0.312 49 V C -0.407 175.686 176.094 -0.003 0.000 1.115 49 V CA -1.070 61.226 62.300 -0.006 0.000 0.998 49 V CB 1.856 33.663 31.823 -0.027 0.000 1.042 49 V HN 0.497 nan 8.190 nan 0.000 0.433 50 K N 1.054 121.452 120.400 -0.004 0.000 2.276 50 K HA 0.262 4.582 4.320 0.001 0.000 0.259 50 K C 0.307 176.903 176.600 -0.007 0.000 1.001 50 K CA -0.017 56.270 56.287 -0.000 0.000 0.927 50 K CB 0.461 32.964 32.500 0.005 0.000 0.969 50 K HN 0.812 nan 8.250 nan 0.000 0.490 51 E N 2.036 122.232 120.200 -0.006 0.000 2.053 51 E HA -0.038 4.313 4.350 0.001 0.000 0.297 51 E C -0.455 176.131 176.600 -0.024 0.000 1.173 51 E CA 0.065 56.456 56.400 -0.015 0.000 1.219 51 E CB -0.512 29.184 29.700 -0.008 0.000 1.103 51 E HN 0.346 nan 8.360 nan 0.000 0.476 52 N N 1.041 119.718 118.700 -0.038 0.000 2.430 52 N HA 0.069 4.810 4.740 0.001 0.000 0.290 52 N C 0.767 176.194 175.510 -0.137 0.000 1.063 52 N CA -0.546 52.475 53.050 -0.048 0.000 0.883 52 N CB 1.187 39.681 38.487 0.013 0.000 1.465 52 N HN 0.081 nan 8.380 nan 0.000 0.493 53 R N 2.654 122.982 120.500 -0.286 0.000 2.103 53 R HA -0.199 4.141 4.340 0.001 0.000 0.242 53 R C 0.443 176.445 176.300 -0.496 0.000 1.142 53 R CA 1.913 57.741 56.100 -0.452 0.000 0.960 53 R CB -0.219 29.685 30.300 -0.659 0.000 0.858 53 R HN 0.727 nan 8.270 nan 0.000 0.439 54 Y N -0.198 120.076 120.300 -0.044 0.000 2.263 54 Y HA 0.025 4.576 4.550 0.001 0.000 0.292 54 Y C 2.546 178.410 175.900 -0.061 0.000 1.130 54 Y CA 0.718 58.788 58.100 -0.050 0.000 1.179 54 Y CB -0.362 38.072 38.460 -0.042 0.000 0.998 54 Y HN 0.205 nan 8.280 nan 0.000 0.532 55 A N 0.743 123.584 122.820 0.034 0.000 1.877 55 A HA -0.143 4.177 4.320 0.001 0.000 0.216 55 A C 2.186 179.728 177.584 -0.070 0.000 1.186 55 A CA 1.691 53.720 52.037 -0.014 0.000 0.620 55 A CB -1.039 17.954 19.000 -0.013 0.000 0.822 55 A HN 0.476 nan 8.150 nan 0.000 0.443 56 I N -0.964 119.555 120.570 -0.085 0.000 2.163 56 I HA -0.293 3.877 4.170 0.001 0.000 0.243 56 I C 2.794 178.843 176.117 -0.113 0.000 1.085 56 I CA 1.598 62.839 61.300 -0.098 0.000 1.347 56 I CB -0.443 37.502 38.000 -0.093 0.000 1.044 56 I HN 0.291 nan 8.210 nan 0.000 0.408 57 R N 0.700 121.137 120.500 -0.105 0.000 2.096 57 R HA -0.144 4.197 4.340 0.001 0.000 0.235 57 R C 2.473 178.720 176.300 -0.088 0.000 1.127 57 R CA 1.504 57.551 56.100 -0.088 0.000 0.968 57 R CB -0.423 29.837 30.300 -0.066 0.000 0.861 57 R HN 0.403 nan 8.270 nan 0.000 0.440 58 A N 0.677 123.447 122.820 -0.083 0.000 1.873 58 A HA -0.236 4.085 4.320 0.001 0.000 0.215 58 A C 2.104 179.567 177.584 -0.201 0.000 1.186 58 A CA 1.430 53.405 52.037 -0.103 0.000 0.616 58 A CB -0.442 18.514 19.000 -0.073 0.000 0.823 58 A HN 0.206 nan 8.150 nan 0.000 0.442 59 Q N -0.024 119.607 119.800 -0.282 0.000 2.046 59 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 59 Q C 1.860 177.447 176.000 -0.689 0.000 0.975 59 Q CA 2.299 57.770 55.803 -0.554 0.000 0.836 59 Q CB -0.647 27.739 28.738 -0.587 0.000 0.896 59 Q HN 0.320 nan 8.270 nan 0.000 0.428 60 V N 0.184 119.882 119.914 -0.359 0.000 2.515 60 V HA -0.186 3.934 4.120 0.001 0.000 0.250 60 V C 2.193 178.264 176.094 -0.039 0.000 1.058 60 V CA 1.792 64.024 62.300 -0.113 0.000 1.064 60 V CB -0.586 31.244 31.823 0.011 0.000 0.675 60 V HN 0.304 nan 8.190 nan 0.000 0.461 61 S N 0.213 115.863 115.700 -0.084 0.000 2.402 61 S HA -0.076 4.394 4.470 0.001 0.000 0.229 61 S C 2.231 176.815 174.600 -0.027 0.000 1.021 61 S CA 1.205 59.386 58.200 -0.032 0.000 0.974 61 S CB -0.324 62.853 63.200 -0.039 0.000 0.800 61 S HN 0.645 nan 8.310 nan 0.000 0.484 62 A N 1.320 124.076 122.820 -0.107 0.000 1.877 62 A HA -0.108 4.213 4.320 0.001 0.000 0.216 62 A C 1.834 179.461 177.584 0.073 0.000 1.186 62 A CA 1.225 53.217 52.037 -0.075 0.000 0.620 62 A CB -0.866 18.017 19.000 -0.195 0.000 0.822 62 A HN 0.625 nan 8.150 nan 0.000 0.443 63 W N -0.061 121.241 121.300 0.003 0.000 2.363 63 W HA -0.058 4.603 4.660 0.001 0.000 0.296 63 W C 2.075 178.593 176.519 -0.003 0.000 1.212 63 W CA 0.389 57.735 57.345 0.001 0.000 1.260 63 W CB -1.086 28.375 29.460 0.002 0.000 1.131 63 W HN 0.299 nan 8.180 nan 0.000 0.530 64 I N 0.332 121.028 120.570 0.211 0.000 2.226 64 I HA -0.261 3.910 4.170 0.001 0.000 0.245 64 I C 2.409 178.575 176.117 0.082 0.000 1.100 64 I CA 1.700 63.071 61.300 0.118 0.000 1.374 64 I CB -0.782 37.270 38.000 0.087 0.000 1.057 64 I HN -0.159 nan 8.210 nan 0.000 0.413 65 A N 0.274 123.139 122.820 0.075 0.000 2.206 65 A HA 0.006 4.327 4.320 0.001 0.000 0.211 65 A C 1.383 179.003 177.584 0.060 0.000 1.158 65 A CA 0.510 52.578 52.037 0.052 0.000 0.761 65 A CB -0.531 18.490 19.000 0.035 0.000 0.801 65 A HN 0.488 nan 8.150 nan 0.000 0.473 66 S N -0.608 115.148 115.700 0.092 0.000 2.600 66 S HA 0.163 4.633 4.470 0.001 0.000 0.265 66 S C 0.289 174.923 174.600 0.056 0.000 1.325 66 S CA -0.046 58.208 58.200 0.090 0.000 1.002 66 S CB 0.845 64.132 63.200 0.145 0.000 0.921 66 S HN 0.304 nan 8.310 nan 0.000 0.554 67 D N 0.215 120.641 120.400 0.043 0.000 2.271 67 D HA -0.032 4.608 4.640 0.001 0.000 0.206 67 D C 1.351 177.661 176.300 0.016 0.000 0.967 67 D CA 1.004 55.019 54.000 0.025 0.000 0.867 67 D CB -0.035 40.777 40.800 0.019 0.000 0.960 67 D HN 0.849 nan 8.370 nan 0.000 0.509 68 D N 0.154 120.565 120.400 0.018 0.000 2.277 68 D HA -0.058 4.583 4.640 0.001 0.000 0.209 68 D C 0.788 177.074 176.300 -0.024 0.000 0.970 68 D CA 0.153 54.152 54.000 -0.002 0.000 0.874 68 D CB 0.119 40.916 40.800 -0.005 0.000 0.982 68 D HN -0.114 nan 8.370 nan 0.000 0.504 69 V N 1.851 121.746 119.914 -0.031 0.000 2.470 69 V HA 0.047 4.168 4.120 0.001 0.000 0.276 69 V C 1.199 177.258 176.094 -0.058 0.000 1.040 69 V CA 0.145 62.389 62.300 -0.092 0.000 1.008 69 V CB 1.195 32.923 31.823 -0.158 0.000 0.990 69 V HN 0.111 nan 8.190 nan 0.000 0.477 70 Q N 3.284 123.041 119.800 -0.072 0.000 2.394 70 Q HA 0.251 4.592 4.340 0.001 0.000 0.218 70 Q C -0.248 175.696 176.000 -0.094 0.000 0.907 70 Q CA 0.422 56.188 55.803 -0.062 0.000 0.919 70 Q CB 1.309 30.023 28.738 -0.040 0.000 1.051 70 Q HN 0.629 nan 8.270 nan 0.000 0.538 71 V N 0.836 120.686 119.914 -0.106 0.000 2.789 71 V HA 0.418 4.538 4.120 0.001 0.000 0.311 71 V C -0.771 175.257 176.094 -0.110 0.000 1.073 71 V CA -0.830 61.411 62.300 -0.099 0.000 0.921 71 V CB 2.353 34.141 31.823 -0.058 0.000 1.009 71 V HN -0.182 nan 8.190 nan 0.000 0.426 72 V N 5.294 125.173 119.914 -0.057 0.000 2.588 72 V HA 0.567 4.688 4.120 0.001 0.000 0.304 72 V C -0.621 175.512 176.094 0.065 0.000 1.042 72 V CA -0.483 61.796 62.300 -0.035 0.000 0.877 72 V CB 1.927 33.803 31.823 0.088 0.000 0.996 72 V HN 0.655 nan 8.190 nan 0.000 0.425 73 L N 5.938 127.192 121.223 0.052 0.000 2.356 73 L HA 0.666 5.006 4.340 0.001 0.000 0.277 73 L C -0.899 176.038 176.870 0.111 0.000 0.996 73 L CA -0.404 54.500 54.840 0.106 0.000 0.822 73 L CB 1.943 44.041 42.059 0.065 0.000 1.256 73 L HN 0.473 nan 8.230 nan 0.000 0.413 74 I N 1.815 122.463 120.570 0.129 0.000 2.498 74 I HA 0.365 4.536 4.170 0.001 0.000 0.290 74 I C -0.236 175.941 176.117 0.100 0.000 1.032 74 I CA -0.411 60.962 61.300 0.122 0.000 1.073 74 I CB 2.347 40.423 38.000 0.126 0.000 1.251 74 I HN 0.456 nan 8.210 nan 0.000 0.426 75 T N 4.321 118.923 114.554 0.081 0.000 2.809 75 T HA 0.765 5.115 4.350 0.001 0.000 0.284 75 T C -0.304 174.426 174.700 0.050 0.000 0.992 75 T CA 0.011 62.151 62.100 0.066 0.000 0.957 75 T CB 0.873 69.780 68.868 0.065 0.000 0.942 75 T HN 1.169 nan 8.240 nan 0.000 0.439 76 G N 2.213 111.041 108.800 0.045 0.000 2.576 76 G HA2 0.420 4.380 3.960 0.001 0.000 0.686 76 G HA3 0.420 4.380 3.960 0.001 0.000 0.686 76 G C 0.546 175.464 174.900 0.030 0.000 1.242 76 G CA 0.276 45.397 45.100 0.035 0.000 0.819 76 G HN 1.981 nan 8.290 nan 0.000 0.655 77 G N -0.910 107.904 108.800 0.023 0.000 2.159 77 G HA2 0.031 3.992 3.960 0.001 0.000 0.256 77 G HA3 0.031 3.992 3.960 0.001 0.000 0.256 77 G C 1.350 176.261 174.900 0.018 0.000 0.977 77 G CA 1.738 46.846 45.100 0.014 0.000 0.652 77 G HN 2.586 nan 8.290 nan 0.000 0.531 78 T N -1.303 113.270 114.554 0.032 0.000 3.144 78 T HA 0.533 4.884 4.350 0.001 0.000 0.249 78 T C 1.503 176.229 174.700 0.042 0.000 1.089 78 T CA 1.057 63.181 62.100 0.041 0.000 0.989 78 T CB 0.584 69.485 68.868 0.056 0.000 0.992 78 T HN 1.303 nan 8.240 nan 0.000 0.540 79 G N 0.947 109.768 108.800 0.035 0.000 2.653 79 G HA2 0.468 4.428 3.960 0.001 0.000 0.265 79 G HA3 0.468 4.428 3.960 0.001 0.000 0.265 79 G C 0.522 175.439 174.900 0.028 0.000 1.237 79 G CA -0.775 44.346 45.100 0.035 0.000 0.946 79 G HN 0.433 nan 8.290 nan 0.000 0.522 80 L N 0.288 121.528 121.223 0.028 0.000 2.628 80 L HA 0.155 4.495 4.340 0.001 0.000 0.229 80 L C 1.731 178.611 176.870 0.016 0.000 1.137 80 L CA 0.067 54.920 54.840 0.022 0.000 0.909 80 L CB -0.734 41.340 42.059 0.025 0.000 1.137 80 L HN 0.635 nan 8.230 nan 0.000 0.470 81 T N -3.924 110.639 114.554 0.014 0.000 2.788 81 T HA 0.026 4.376 4.350 0.001 0.000 0.287 81 T C 1.019 175.723 174.700 0.006 0.000 1.007 81 T CA -0.409 61.697 62.100 0.011 0.000 1.005 81 T CB 1.691 70.566 68.868 0.011 0.000 1.012 81 T HN 0.026 nan 8.240 nan 0.000 0.530 82 E N 0.735 120.937 120.200 0.005 0.000 2.204 82 E HA 0.032 4.382 4.350 0.001 0.000 0.195 82 E C 2.110 178.708 176.600 -0.003 0.000 0.990 82 E CA 1.625 58.026 56.400 0.002 0.000 0.821 82 E CB -0.956 28.747 29.700 0.004 0.000 0.750 82 E HN 0.883 nan 8.360 nan 0.000 0.477 83 G N -0.446 108.353 108.800 -0.001 0.000 2.777 83 G HA2 -0.059 3.901 3.960 0.001 0.000 0.211 83 G HA3 -0.059 3.901 3.960 0.001 0.000 0.211 83 G C -0.020 174.873 174.900 -0.012 0.000 1.149 83 G CA -0.094 45.002 45.100 -0.006 0.000 0.785 83 G HN 0.113 nan 8.290 nan 0.000 0.536 84 D N 1.151 121.547 120.400 -0.008 0.000 2.344 84 D HA 0.168 4.808 4.640 0.001 0.000 0.253 84 D C 0.463 176.749 176.300 -0.024 0.000 1.255 84 D CA 0.247 54.242 54.000 -0.009 0.000 0.894 84 D CB 1.271 42.074 40.800 0.004 0.000 1.067 84 D HN 0.153 nan 8.370 nan 0.000 0.492 85 Q N 0.905 120.680 119.800 -0.041 0.000 2.149 85 Q HA 0.166 4.506 4.340 0.001 0.000 0.221 85 Q C 1.497 177.451 176.000 -0.078 0.000 0.807 85 Q CA -0.183 55.577 55.803 -0.071 0.000 1.000 85 Q CB 0.978 29.649 28.738 -0.112 0.000 1.157 85 Q HN 0.469 nan 8.270 nan 0.000 0.487 86 A N 2.450 125.242 122.820 -0.047 0.000 1.873 86 A HA -0.141 4.179 4.320 0.001 0.000 0.218 86 A C -0.518 177.030 177.584 -0.059 0.000 1.193 86 A CA 1.587 53.600 52.037 -0.040 0.000 0.629 86 A CB -1.392 17.609 19.000 0.002 0.000 0.826 86 A HN 0.208 nan 8.150 nan 0.000 0.447 87 P HA -0.115 nan 4.420 nan 0.000 0.215 87 P C 1.019 178.252 177.300 -0.112 0.000 1.157 87 P CA 1.536 64.605 63.100 -0.051 0.000 0.863 87 P CB -0.076 31.622 31.700 -0.002 0.000 0.787 88 E N -0.296 119.845 120.200 -0.098 0.000 2.085 88 E HA -0.160 4.190 4.350 0.001 0.000 0.194 88 E C 2.125 178.628 176.600 -0.162 0.000 0.994 88 E CA 1.639 57.969 56.400 -0.116 0.000 0.801 88 E CB -1.163 28.476 29.700 -0.101 0.000 0.743 88 E HN 0.142 nan 8.360 nan 0.000 0.453 89 A N 0.220 122.935 122.820 -0.175 0.000 1.873 89 A HA -0.127 4.193 4.320 0.001 0.000 0.215 89 A C 2.147 179.596 177.584 -0.226 0.000 1.186 89 A CA 1.286 53.204 52.037 -0.198 0.000 0.616 89 A CB -0.526 18.367 19.000 -0.178 0.000 0.823 89 A HN 0.199 nan 8.150 nan 0.000 0.442 90 L N -1.058 119.995 121.223 -0.283 0.000 2.168 90 L HA 0.031 4.372 4.340 0.001 0.000 0.203 90 L C 2.428 178.734 176.870 -0.940 0.000 1.078 90 L CA 0.331 54.877 54.840 -0.490 0.000 0.780 90 L CB -0.552 41.260 42.059 -0.411 0.000 0.939 90 L HN 0.285 nan 8.230 nan 0.000 0.451 91 L N 0.691 121.456 121.223 -0.764 0.000 2.021 91 L HA -0.195 4.145 4.340 0.001 0.000 0.215 91 L C -0.237 176.354 176.870 -0.466 0.000 1.074 91 L CA 1.676 56.093 54.840 -0.705 0.000 0.760 91 L CB -1.673 40.227 42.059 -0.265 0.000 0.889 91 L HN 0.287 nan 8.230 nan 0.000 0.433 92 P HA -0.101 nan 4.420 nan 0.000 0.237 92 P C 1.444 178.668 177.300 -0.127 0.000 1.178 92 P CA 1.137 64.143 63.100 -0.157 0.000 0.766 92 P CB 0.122 31.756 31.700 -0.110 0.000 0.876 93 L N -2.203 118.894 121.223 -0.210 0.000 2.529 93 L HA 0.150 4.490 4.340 0.001 0.000 0.223 93 L C 0.846 177.783 176.870 0.112 0.000 1.113 93 L CA -0.100 54.700 54.840 -0.066 0.000 0.861 93 L CB -0.531 41.483 42.059 -0.074 0.000 1.012 93 L HN -0.184 nan 8.230 nan 0.000 0.461 94 F N 0.966 120.901 119.950 -0.026 0.000 2.471 94 F HA 0.058 4.586 4.527 0.001 0.000 0.353 94 F C 1.441 177.227 175.800 -0.023 0.000 1.113 94 F CA -0.699 57.282 58.000 -0.032 0.000 1.262 94 F CB 0.237 39.217 39.000 -0.033 0.000 1.146 94 F HN -0.077 nan 8.300 nan 0.000 0.578 95 D N 1.401 121.892 120.400 0.151 0.000 2.183 95 D HA 0.025 4.666 4.640 0.001 0.000 0.205 95 D C 0.563 176.895 176.300 0.053 0.000 0.962 95 D CA 1.182 55.222 54.000 0.068 0.000 0.849 95 D CB 0.343 41.154 40.800 0.019 0.000 0.978 95 D HN 0.452 nan 8.370 nan 0.000 0.488 96 R N -0.175 120.333 120.500 0.013 0.000 2.668 96 R HA 0.349 4.689 4.340 0.001 0.000 0.272 96 R C -0.830 175.402 176.300 -0.114 0.000 1.019 96 R CA -0.630 55.460 56.100 -0.016 0.000 0.894 96 R CB 2.601 32.879 30.300 -0.036 0.000 1.228 96 R HN -0.118 nan 8.270 nan 0.000 0.460 97 E N 1.422 121.601 120.200 -0.035 0.000 2.242 97 E HA 0.313 4.664 4.350 0.001 0.000 0.275 97 E C -1.035 175.527 176.600 -0.065 0.000 1.002 97 E CA -0.648 55.713 56.400 -0.065 0.000 0.841 97 E CB 1.558 31.326 29.700 0.114 0.000 1.109 97 E HN 0.243 nan 8.360 nan 0.000 0.394 98 V N 5.222 125.082 119.914 -0.090 0.000 2.217 98 V HA 0.067 4.187 4.120 0.001 0.000 0.264 98 V C 0.471 176.640 176.094 0.125 0.000 1.107 98 V CA -0.253 62.062 62.300 0.024 0.000 0.913 98 V CB 0.422 32.254 31.823 0.016 0.000 1.153 98 V HN 0.808 nan 8.190 nan 0.000 0.469 99 E N 3.133 123.399 120.200 0.111 0.000 2.130 99 E HA -0.189 4.161 4.350 0.001 0.000 0.196 99 E C 2.307 178.998 176.600 0.152 0.000 0.998 99 E CA 1.624 58.099 56.400 0.126 0.000 0.806 99 E CB -0.175 29.576 29.700 0.086 0.000 0.738 99 E HN 0.788 nan 8.360 nan 0.000 0.459 100 G N 0.371 109.263 108.800 0.153 0.000 2.469 100 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 100 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 100 G C 1.355 176.393 174.900 0.229 0.000 1.136 100 G CA 0.873 46.068 45.100 0.158 0.000 0.759 100 G HN 0.263 nan 8.290 nan 0.000 0.562 101 F N 2.277 122.331 119.950 0.173 0.000 2.031 101 F HA 0.028 4.555 4.527 0.001 0.000 0.295 101 F C 2.625 178.569 175.800 0.239 0.000 1.133 101 F CA 1.870 60.014 58.000 0.240 0.000 1.188 101 F CB -0.771 38.406 39.000 0.294 0.000 0.974 101 F HN 0.104 nan 8.300 nan 0.000 0.473 102 G N -0.319 108.525 108.800 0.074 0.000 2.446 102 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 102 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 102 G C 1.523 176.430 174.900 0.012 0.000 1.168 102 G CA 1.026 46.115 45.100 -0.018 0.000 0.771 102 G HN 0.509 nan 8.290 nan 0.000 0.551 103 E N -0.150 120.074 120.200 0.041 0.000 2.051 103 E HA -0.085 4.265 4.350 0.001 0.000 0.192 103 E C 2.741 179.339 176.600 -0.003 0.000 0.991 103 E CA 1.035 57.448 56.400 0.021 0.000 0.799 103 E CB -0.200 29.519 29.700 0.031 0.000 0.748 103 E HN 0.302 nan 8.360 nan 0.000 0.449 104 V N 1.072 120.991 119.914 0.008 0.000 2.307 104 V HA -0.233 3.888 4.120 0.001 0.000 0.245 104 V C 2.036 178.102 176.094 -0.047 0.000 1.045 104 V CA 1.745 64.044 62.300 -0.002 0.000 1.024 104 V CB -0.482 31.368 31.823 0.045 0.000 0.651 104 V HN 0.238 nan 8.190 nan 0.000 0.449 105 F N 1.228 121.043 119.950 -0.225 0.000 2.161 105 F HA -0.103 4.424 4.527 0.001 0.000 0.300 105 F C 1.695 177.419 175.800 -0.126 0.000 1.089 105 F CA 1.220 59.070 58.000 -0.251 0.000 1.282 105 F CB -0.127 38.542 39.000 -0.551 0.000 1.010 105 F HN 0.011 nan 8.300 nan 0.000 0.485 109 S N 0.300 115.805 115.700 -0.325 0.000 2.414 109 S HA -0.042 4.429 4.470 0.001 0.000 0.227 109 S C 1.732 176.261 174.600 -0.117 0.000 1.022 109 S CA 1.147 59.148 58.200 -0.333 0.000 0.958 109 S CB -0.100 62.714 63.200 -0.642 0.000 0.797 109 S HN 0.370 nan 8.310 nan 0.000 0.493 110 F N 2.593 122.434 119.950 -0.182 0.000 2.134 110 F HA -0.014 4.513 4.527 0.001 0.000 0.299 110 F C 1.980 177.728 175.800 -0.087 0.000 1.097 110 F CA 1.768 59.702 58.000 -0.110 0.000 1.264 110 F CB -0.386 38.561 39.000 -0.088 0.000 1.001 110 F HN 0.289 nan 8.300 nan 0.000 0.479 111 E N -0.407 119.767 120.200 -0.044 0.000 2.515 111 E HA -0.196 4.154 4.350 0.001 0.000 0.201 111 E C 1.699 178.214 176.600 -0.142 0.000 1.071 111 E CA 0.939 57.276 56.400 -0.104 0.000 0.880 111 E CB -0.100 29.589 29.700 -0.019 0.000 0.828 111 E HN 0.675 nan 8.360 nan 0.000 0.540 112 E N 0.457 120.565 120.200 -0.153 0.000 2.444 112 E HA 0.002 4.353 4.350 0.001 0.000 0.209 112 E C 1.665 178.186 176.600 -0.131 0.000 0.806 112 E CA 0.126 56.451 56.400 -0.124 0.000 1.240 112 E CB 0.485 30.128 29.700 -0.095 0.000 1.238 112 E HN 0.299 nan 8.360 nan 0.000 0.591 113 I N -2.867 117.614 120.570 -0.148 0.000 4.240 113 I HA 0.533 4.703 4.170 0.001 0.000 0.331 113 I C 0.922 176.942 176.117 -0.162 0.000 1.381 113 I CA 0.108 61.337 61.300 -0.118 0.000 1.136 113 I CB 1.100 39.063 38.000 -0.062 0.000 1.137 113 I HN 0.209 nan 8.210 nan 0.000 0.411 114 G N 2.674 111.283 108.800 -0.318 0.000 2.539 114 G HA2 -0.387 3.573 3.960 0.001 0.000 0.256 114 G HA3 -0.387 3.573 3.960 0.001 0.000 0.256 114 G C 0.717 175.527 174.900 -0.151 0.000 1.233 114 G CA 0.777 45.582 45.100 -0.491 0.000 0.936 114 G HN 0.634 nan 8.290 nan 0.000 0.571 115 T N -1.979 112.587 114.554 0.020 0.000 3.098 115 T HA 0.157 4.507 4.350 0.001 0.000 0.266 115 T C 2.151 176.922 174.700 0.119 0.000 1.145 115 T CA 2.000 64.228 62.100 0.213 0.000 1.092 115 T CB -0.201 68.770 68.868 0.173 0.000 0.908 115 T HN 0.924 nan 8.240 nan 0.000 0.526 116 S N 0.960 116.693 115.700 0.056 0.000 2.595 116 S HA -0.016 4.454 4.470 0.001 0.000 0.235 116 S C 1.940 176.580 174.600 0.068 0.000 0.974 116 S CA 0.899 59.127 58.200 0.047 0.000 0.942 116 S CB -0.694 62.517 63.200 0.018 0.000 0.766 116 S HN 0.703 nan 8.310 nan 0.000 0.536 117 T N 1.918 116.530 114.554 0.097 0.000 2.995 117 T HA 0.128 4.478 4.350 0.001 0.000 0.269 117 T C 1.370 176.131 174.700 0.101 0.000 1.091 117 T CA 0.563 62.723 62.100 0.101 0.000 1.128 117 T CB -0.295 68.650 68.868 0.130 0.000 0.891 117 T HN 0.354 nan 8.240 nan 0.000 0.492 118 L N 0.718 121.996 121.223 0.091 0.000 2.549 118 L HA 0.046 4.386 4.340 0.001 0.000 0.229 118 L C 2.170 179.080 176.870 0.068 0.000 1.158 118 L CA 0.657 55.539 54.840 0.071 0.000 0.842 118 L CB -0.418 41.676 42.059 0.057 0.000 0.952 118 L HN 0.266 nan 8.230 nan 0.000 0.452 119 Q N -0.474 119.370 119.800 0.073 0.000 2.403 119 Q HA 0.166 4.506 4.340 0.001 0.000 0.203 119 Q C 0.236 176.283 176.000 0.078 0.000 0.932 119 Q CA 0.181 56.024 55.803 0.065 0.000 0.945 119 Q CB 0.684 29.456 28.738 0.057 0.000 1.045 119 Q HN 0.248 nan 8.270 nan 0.000 0.511 120 S N -0.022 115.740 115.700 0.103 0.000 2.548 120 S HA 0.510 4.980 4.470 0.001 0.000 0.286 120 S C -0.098 174.572 174.600 0.117 0.000 1.098 120 S CA -0.695 57.576 58.200 0.119 0.000 0.930 120 S CB 1.595 64.902 63.200 0.179 0.000 1.070 120 S HN 0.091 nan 8.310 nan 0.000 0.480 121 R N 1.427 121.985 120.500 0.097 0.000 3.220 121 R HA 0.397 4.737 4.340 0.001 0.000 0.324 121 R C 0.041 176.405 176.300 0.107 0.000 1.283 121 R CA -0.316 55.840 56.100 0.094 0.000 1.387 121 R CB 0.661 31.003 30.300 0.070 0.000 1.413 121 R HN 0.658 nan 8.270 nan 0.000 0.610 122 A N 0.687 123.571 122.820 0.106 0.000 2.520 122 A HA 0.313 4.634 4.320 0.001 0.000 0.235 122 A C 0.078 177.801 177.584 0.231 0.000 1.065 122 A CA 0.178 52.275 52.037 0.099 0.000 0.764 122 A CB 0.710 19.598 19.000 -0.187 0.000 1.002 122 A HN 0.287 nan 8.150 nan 0.000 0.502 123 V N 0.332 120.493 119.914 0.411 0.000 3.225 123 V HA 0.743 4.863 4.120 0.001 0.000 0.293 123 V C -0.610 175.717 176.094 0.388 0.000 1.405 123 V CA 0.220 62.784 62.300 0.441 0.000 1.038 123 V CB 2.114 34.117 31.823 0.299 0.000 1.123 123 V HN 2.101 nan 8.190 nan 0.000 0.447 124 A N 2.242 125.187 122.820 0.209 0.000 2.587 124 A HA 1.073 5.393 4.320 0.001 0.000 0.293 124 A C -0.277 176.973 177.584 -0.557 0.000 1.087 124 A CA 0.010 51.872 52.037 -0.292 0.000 0.692 124 A CB 1.945 20.539 19.000 -0.676 0.000 1.291 124 A HN 2.206 nan 8.150 nan 0.000 0.407 125 G N -1.215 106.905 108.800 -1.134 0.000 2.606 125 G HA2 0.626 4.586 3.960 0.001 0.000 0.300 125 G HA3 0.626 4.586 3.960 0.001 0.000 0.300 125 G C -1.874 172.395 174.900 -1.051 0.000 1.360 125 G CA -0.264 43.930 45.100 -1.511 0.000 0.783 125 G HN 1.293 nan 8.290 nan 0.000 0.484 126 V N -0.199 119.291 119.914 -0.707 0.000 2.656 126 V HA 0.852 4.973 4.120 0.001 0.000 0.307 126 V C -0.030 175.950 176.094 -0.189 0.000 1.051 126 V CA -0.339 61.735 62.300 -0.377 0.000 0.893 126 V CB 1.467 33.155 31.823 -0.225 0.000 0.999 126 V HN 1.630 nan 8.190 nan 0.000 0.426 127 A N 3.232 125.997 122.820 -0.092 0.000 2.442 127 A HA 0.637 4.957 4.320 0.001 0.000 0.284 127 A C 0.297 177.881 177.584 -0.001 0.000 1.058 127 A CA -0.133 51.910 52.037 0.011 0.000 0.738 127 A CB 0.647 19.711 19.000 0.107 0.000 1.242 127 A HN 1.146 nan 8.150 nan 0.000 0.421 128 N N 1.876 120.576 118.700 -0.001 0.000 2.721 128 N HA -0.219 4.521 4.740 0.001 0.000 0.249 128 N C 0.195 175.695 175.510 -0.016 0.000 1.072 128 N CA 1.183 54.231 53.050 -0.002 0.000 0.710 128 N CB -0.711 37.784 38.487 0.013 0.000 0.993 128 N HN 0.887 nan 8.380 nan 0.000 0.547 129 K N -2.914 117.465 120.400 -0.035 0.000 3.446 129 K HA -0.154 4.166 4.320 0.001 0.000 0.312 129 K C -0.771 175.789 176.600 -0.066 0.000 1.329 129 K CA 1.445 57.706 56.287 -0.044 0.000 0.935 129 K CB -1.831 30.653 32.500 -0.026 0.000 1.281 129 K HN 0.381 nan 8.250 nan 0.000 0.457 130 T N 1.526 116.036 114.554 -0.074 0.000 2.767 130 T HA 0.374 4.724 4.350 0.001 0.000 0.288 130 T C 0.108 174.692 174.700 -0.193 0.000 0.963 130 T CA -0.593 61.452 62.100 -0.091 0.000 1.019 130 T CB 1.302 70.157 68.868 -0.022 0.000 0.923 130 T HN 0.152 nan 8.240 nan 0.000 0.468 131 L N 5.044 126.102 121.223 -0.276 0.000 2.281 131 L HA 0.519 4.859 4.340 0.001 0.000 0.285 131 L C -0.829 175.743 176.870 -0.496 0.000 1.074 131 L CA -0.479 54.053 54.840 -0.513 0.000 0.817 131 L CB 0.350 42.031 42.059 -0.631 0.000 1.168 131 L HN 0.629 nan 8.230 nan 0.000 0.434 132 I N 5.025 125.199 120.570 -0.660 0.000 2.410 132 I HA 0.304 4.474 4.170 0.001 0.000 0.286 132 I C -1.007 174.705 176.117 -0.674 0.000 1.009 132 I CA -0.266 60.769 61.300 -0.441 0.000 1.111 132 I CB 1.498 39.434 38.000 -0.105 0.000 1.262 132 I HN 0.368 nan 8.210 nan 0.000 0.443 133 F N 5.052 124.852 119.950 -0.251 0.000 2.449 133 F HA 0.756 5.283 4.527 0.001 0.000 0.342 133 F C 0.511 176.221 175.800 -0.150 0.000 1.127 133 F CA -0.451 57.300 58.000 -0.415 0.000 0.975 133 F CB 1.739 40.419 39.000 -0.533 0.000 1.146 133 F HN 0.451 nan 8.300 nan 0.000 0.444 137 G N 0.386 109.215 108.800 0.048 0.000 2.484 137 G HA2 -0.005 3.955 3.960 0.001 0.000 0.218 137 G HA3 -0.005 3.955 3.960 0.001 0.000 0.218 137 G C 0.640 175.562 174.900 0.037 0.000 1.130 137 G CA 0.942 46.065 45.100 0.039 0.000 0.784 137 G HN 0.824 nan 8.290 nan 0.000 0.543 138 S N 0.350 116.079 115.700 0.048 0.000 2.525 138 S HA 0.147 4.617 4.470 0.001 0.000 0.285 138 S C 1.607 176.219 174.600 0.020 0.000 1.283 138 S CA 0.584 58.806 58.200 0.037 0.000 1.072 138 S CB 0.875 64.107 63.200 0.054 0.000 0.867 138 S HN 0.141 nan 8.310 nan 0.000 0.492 139 T N 4.762 119.304 114.554 -0.020 0.000 2.833 139 T HA -0.119 4.231 4.350 0.001 0.000 0.269 139 T C 1.681 176.288 174.700 -0.154 0.000 1.054 139 T CA 1.704 63.747 62.100 -0.096 0.000 1.135 139 T CB -0.258 68.542 68.868 -0.113 0.000 0.869 139 T HN 0.797 nan 8.240 nan 0.000 0.466 140 K N 1.003 121.358 120.400 -0.075 0.000 2.097 140 K HA 0.031 4.351 4.320 0.001 0.000 0.205 140 K C 2.425 179.038 176.600 0.022 0.000 1.050 140 K CA 1.067 57.320 56.287 -0.057 0.000 0.938 140 K CB -0.259 32.226 32.500 -0.025 0.000 0.718 140 K HN 0.284 nan 8.250 nan 0.000 0.442 141 A N 0.564 123.443 122.820 0.099 0.000 1.898 141 A HA -0.144 4.177 4.320 0.001 0.000 0.216 141 A C 2.377 180.128 177.584 0.279 0.000 1.181 141 A CA 1.509 53.712 52.037 0.276 0.000 0.620 141 A CB -0.990 18.205 19.000 0.325 0.000 0.819 141 A HN 0.543 nan 8.150 nan 0.000 0.442 142 C N -0.710 118.677 119.300 0.146 0.000 2.413 142 C HA -0.114 4.346 4.460 0.001 0.000 0.277 142 C C 2.878 178.042 174.990 0.290 0.000 1.265 142 C CA 1.113 60.253 59.018 0.204 0.000 1.752 142 C CB -1.364 26.483 27.740 0.178 0.000 1.998 142 C HN 0.570 nan 8.230 nan 0.000 0.489 143 R N 0.270 120.771 120.500 0.001 0.000 2.073 143 R HA -0.124 4.217 4.340 0.001 0.000 0.234 143 R C 2.195 178.650 176.300 0.259 0.000 1.134 143 R CA 1.957 58.092 56.100 0.058 0.000 0.952 143 R CB -1.017 29.175 30.300 -0.181 0.000 0.850 143 R HN 0.528 nan 8.270 nan 0.000 0.433 144 T N 1.054 115.730 114.554 0.205 0.000 2.759 144 T HA -0.149 4.201 4.350 0.001 0.000 0.269 144 T C 1.930 176.810 174.700 0.299 0.000 1.042 144 T CA 1.473 63.694 62.100 0.203 0.000 1.140 144 T CB -0.202 68.745 68.868 0.131 0.000 0.864 144 T HN 0.388 nan 8.240 nan 0.000 0.455 145 A N 1.176 124.261 122.820 0.440 0.000 1.854 145 A HA -0.048 4.273 4.320 0.001 0.000 0.214 145 A C 2.157 179.926 177.584 0.307 0.000 1.192 145 A CA 1.088 53.388 52.037 0.439 0.000 0.611 145 A CB -1.024 18.203 19.000 0.379 0.000 0.832 145 A HN 0.715 nan 8.150 nan 0.000 0.442 146 W N 1.023 122.437 121.300 0.190 0.000 2.353 146 W HA -0.174 4.486 4.660 0.000 0.000 0.319 146 W C 1.874 178.460 176.519 0.111 0.000 1.207 146 W CA 2.082 59.498 57.345 0.118 0.000 1.291 146 W CB -0.429 29.133 29.460 0.170 0.000 1.159 146 W HN 0.541 nan 8.180 nan 0.000 0.478 147 E N 0.150 120.479 120.200 0.216 0.000 2.051 147 E HA -0.242 4.109 4.350 0.001 0.000 0.192 147 E C 1.574 178.163 176.600 -0.018 0.000 0.991 147 E CA 1.598 58.050 56.400 0.087 0.000 0.799 147 E CB -0.401 29.442 29.700 0.239 0.000 0.748 147 E HN 0.199 nan 8.360 nan 0.000 0.449 148 N N -0.685 118.038 118.700 0.038 0.000 2.353 148 N HA 0.132 4.872 4.740 0.001 0.000 0.185 148 N C 1.110 176.626 175.510 0.011 0.000 1.098 148 N CA 0.564 53.626 53.050 0.020 0.000 0.872 148 N CB 0.657 39.169 38.487 0.042 0.000 0.970 148 N HN 0.201 nan 8.380 nan 0.000 0.467 149 I N -1.641 118.929 120.570 -0.001 0.000 3.859 149 I HA 0.146 4.316 4.170 0.001 0.000 0.266 149 I C 1.171 177.244 176.117 -0.073 0.000 1.132 149 I CA 0.016 61.337 61.300 0.034 0.000 1.361 149 I CB 0.323 38.441 38.000 0.196 0.000 1.690 149 I HN -0.154 nan 8.210 nan 0.000 0.424 150 I N 1.778 122.207 120.570 -0.235 0.000 2.233 150 I HA -0.147 4.024 4.170 0.001 0.000 0.243 150 I C 2.871 178.602 176.117 -0.643 0.000 1.093 150 I CA 1.432 62.427 61.300 -0.508 0.000 1.380 150 I CB -0.431 37.125 38.000 -0.741 0.000 1.067 150 I HN 0.203 nan 8.210 nan 0.000 0.413 151 A N 1.555 123.712 122.820 -1.105 0.000 1.884 151 A HA -0.189 4.132 4.320 0.001 0.000 0.219 151 A C 0.139 177.497 177.584 -0.376 0.000 1.197 151 A CA 2.264 53.641 52.037 -1.101 0.000 0.637 151 A CB -2.101 16.198 19.000 -1.169 0.000 0.827 151 A HN 0.279 nan 8.150 nan 0.000 0.450 152 P HA -0.139 nan 4.420 nan 0.000 0.215 152 P C 1.467 178.735 177.300 -0.054 0.000 1.157 152 P CA 1.185 64.224 63.100 -0.102 0.000 0.863 152 P CB -0.080 31.567 31.700 -0.088 0.000 0.787 153 Q N -0.878 118.891 119.800 -0.051 0.000 2.291 153 Q HA -0.029 4.311 4.340 0.001 0.000 0.206 153 Q C 1.932 178.024 176.000 0.153 0.000 0.976 153 Q CA 1.054 56.878 55.803 0.034 0.000 0.875 153 Q CB -0.639 28.186 28.738 0.144 0.000 0.927 153 Q HN 0.376 nan 8.270 nan 0.000 0.450 154 L N 0.196 121.462 121.223 0.072 0.000 2.567 154 L HA 0.080 4.421 4.340 0.001 0.000 0.225 154 L C 0.637 177.592 176.870 0.142 0.000 1.119 154 L CA -0.132 54.760 54.840 0.087 0.000 0.871 154 L CB 0.197 42.202 42.059 -0.090 0.000 1.036 154 L HN -0.023 nan 8.230 nan 0.000 0.459 155 D N 0.844 121.320 120.400 0.126 0.000 2.336 155 D HA 0.161 4.801 4.640 0.001 0.000 0.249 155 D C 0.986 177.307 176.300 0.036 0.000 1.213 155 D CA 0.069 54.156 54.000 0.145 0.000 0.870 155 D CB 1.957 42.846 40.800 0.148 0.000 1.076 155 D HN 0.086 nan 8.370 nan 0.000 0.483 156 A N 4.983 127.763 122.820 -0.067 0.000 2.125 156 A HA -0.162 4.158 4.320 0.001 0.000 0.219 156 A C 1.889 179.422 177.584 -0.084 0.000 1.156 156 A CA 0.961 52.915 52.037 -0.138 0.000 0.671 156 A CB -0.122 18.593 19.000 -0.476 0.000 0.794 156 A HN 0.646 nan 8.150 nan 0.000 0.459 157 R N -0.528 119.953 120.500 -0.031 0.000 2.297 157 R HA 0.045 4.386 4.340 0.001 0.000 0.197 157 R C -0.065 176.233 176.300 -0.003 0.000 0.943 157 R CA 0.327 56.421 56.100 -0.010 0.000 1.038 157 R CB -0.313 30.000 30.300 0.021 0.000 0.957 157 R HN 0.300 nan 8.270 nan 0.000 0.484 158 T N 2.054 116.606 114.554 -0.003 0.000 2.902 158 T HA 0.104 4.455 4.350 0.001 0.000 0.301 158 T C 0.333 175.018 174.700 -0.026 0.000 1.012 158 T CA 0.450 62.541 62.100 -0.014 0.000 1.151 158 T CB 0.705 69.560 68.868 -0.023 0.000 0.946 158 T HN 0.145 nan 8.240 nan 0.000 0.542 159 R N 2.910 123.395 120.500 -0.024 0.000 2.832 159 R HA 0.363 4.704 4.340 0.001 0.000 0.271 159 R C -1.115 175.165 176.300 -0.032 0.000 0.996 159 R CA -1.914 54.170 56.100 -0.027 0.000 0.977 159 R CB 0.909 31.199 30.300 -0.017 0.000 1.168 159 R HN 0.442 nan 8.270 nan 0.000 0.482 160 P HA -0.027 nan 4.420 nan 0.000 0.221 160 P C 0.160 177.433 177.300 -0.045 0.000 1.150 160 P CA 0.663 63.743 63.100 -0.033 0.000 0.800 160 P CB 0.217 31.899 31.700 -0.030 0.000 0.787 161 C N -1.330 117.928 119.300 -0.070 0.000 3.320 161 C HA 0.791 5.252 4.460 0.001 0.000 0.335 161 C C -0.949 173.950 174.990 -0.152 0.000 1.430 161 C CA -0.999 57.959 59.018 -0.102 0.000 1.271 161 C CB 1.996 29.666 27.740 -0.117 0.000 1.609 161 C HN 0.417 nan 8.230 nan 0.000 0.457 162 N N -1.388 117.193 118.700 -0.198 0.000 3.364 162 N HA 0.409 5.149 4.740 0.001 0.000 0.294 162 N C -0.587 174.717 175.510 -0.342 0.000 1.562 162 N CA -0.577 52.319 53.050 -0.258 0.000 0.862 162 N CB 0.346 38.782 38.487 -0.085 0.000 1.691 162 N HN 0.472 nan 8.380 nan 0.000 0.572 163 F N 0.004 119.903 119.950 -0.086 0.000 2.615 163 F HA 0.094 4.622 4.527 0.000 0.000 0.297 163 F C 2.424 178.158 175.800 -0.110 0.000 1.124 163 F CA 0.481 58.404 58.000 -0.128 0.000 1.451 163 F CB -0.806 38.177 39.000 -0.028 0.000 1.103 163 F HN 0.710 nan 8.300 nan 0.000 0.569 164 H N 2.239 121.336 119.070 0.044 0.000 2.266 164 H HA -0.208 4.348 4.556 0.001 0.000 0.286 164 H C -0.779 174.564 175.328 0.026 0.000 1.102 164 H CA 2.715 58.772 56.048 0.015 0.000 1.182 164 H CB -1.825 27.922 29.762 -0.024 0.000 1.345 164 H HN 0.052 nan 8.280 nan 0.000 0.485 165 P HA -0.122 nan 4.420 nan 0.000 0.228 165 P C 0.318 177.669 177.300 0.086 0.000 1.151 165 P CA 1.747 64.645 63.100 -0.336 0.000 0.770 165 P CB -0.175 31.452 31.700 -0.122 0.000 0.786 166 H N -1.599 117.429 119.070 -0.071 0.000 2.586 166 H HA 0.257 4.813 4.556 0.001 0.000 0.273 166 H C 0.913 176.229 175.328 -0.021 0.000 0.997 166 H CA -0.750 55.288 56.048 -0.016 0.000 1.177 166 H CB 0.288 30.085 29.762 0.058 0.000 1.471 166 H HN 0.092 nan 8.280 nan 0.000 0.538 167 L N 2.694 123.965 121.223 0.081 0.000 2.452 167 L HA 0.066 4.406 4.340 0.001 0.000 0.267 167 L C 0.630 177.503 176.870 0.005 0.000 1.188 167 L CA -0.409 54.446 54.840 0.025 0.000 0.821 167 L CB 0.675 42.748 42.059 0.024 0.000 1.102 167 L HN 0.259 nan 8.230 nan 0.000 0.470 168 K N 2.575 122.970 120.400 -0.008 0.000 2.412 168 K HA 0.152 4.472 4.320 0.001 0.000 0.281 168 K C -0.308 176.291 176.600 -0.001 0.000 1.027 168 K CA -0.617 55.666 56.287 -0.007 0.000 0.989 168 K CB 0.704 33.199 32.500 -0.009 0.000 0.935 168 K HN 0.252 nan 8.250 nan 0.000 0.475 169 K N 0.000 120.399 120.400 -0.002 0.000 2.780 169 K HA 0.000 4.320 4.320 0.001 0.000 0.191 169 K CA 0.000 56.289 56.287 0.004 0.000 0.838 169 K CB 0.000 32.501 32.500 0.001 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543