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 3kwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGASWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEILA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.066 0.000 1.165 1 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1 L CB 0.000 42.105 42.059 0.076 0.000 0.961 2 P HA 0.165 nan 4.420 nan 0.000 0.269 2 P C -0.360 176.999 177.300 0.099 0.000 1.209 2 P CA -0.203 62.916 63.100 0.032 0.000 0.776 2 P CB 0.941 32.612 31.700 -0.048 0.000 0.876 3 D N -0.225 120.194 120.400 0.031 0.000 2.178 3 D HA -0.043 4.589 4.640 -0.013 0.000 0.201 3 D C 0.148 176.466 176.300 0.030 0.000 0.980 3 D CA 1.412 55.437 54.000 0.043 0.000 0.842 3 D CB 0.105 40.892 40.800 -0.021 0.000 0.948 3 D HN 0.266 nan 8.370 nan 0.000 0.472 4 S N -0.893 114.713 115.700 -0.156 0.000 2.541 4 S HA 0.616 5.078 4.470 -0.013 0.000 0.280 4 S C -0.813 173.443 174.600 -0.573 0.000 1.112 4 S CA -0.815 57.158 58.200 -0.379 0.000 0.925 4 S CB 2.936 66.004 63.200 -0.220 0.000 1.067 4 S HN -0.187 nan 8.310 nan 0.000 0.479 5 V N 2.248 121.645 119.914 -0.861 0.000 2.709 5 V HA 0.644 4.756 4.120 -0.013 0.000 0.308 5 V C -1.337 174.491 176.094 -0.443 0.000 1.062 5 V CA -0.628 61.246 62.300 -0.710 0.000 0.901 5 V CB 2.174 33.496 31.823 -0.835 0.000 1.003 5 V HN 0.897 nan 8.190 nan 0.000 0.425 6 D N 2.258 122.426 120.400 -0.386 0.000 2.323 6 D HA 0.259 4.892 4.640 -0.013 0.000 0.242 6 D C 0.021 176.210 176.300 -0.184 0.000 1.347 6 D CA -0.447 53.441 54.000 -0.186 0.000 0.988 6 D CB 0.941 41.671 40.800 -0.116 0.000 1.314 6 D HN 0.473 nan 8.370 nan 0.000 0.564 7 W N 2.412 123.718 121.300 0.010 0.000 2.525 7 W HA 0.023 4.675 4.660 -0.014 0.000 0.259 7 W C 2.107 178.642 176.519 0.027 0.000 1.253 7 W CA 0.069 57.428 57.345 0.024 0.000 1.262 7 W CB 0.179 29.670 29.460 0.051 0.000 1.122 7 W HN 0.291 nan 8.180 nan 0.000 0.607 8 R N 0.396 121.012 120.500 0.193 0.000 2.120 8 R HA -0.144 4.189 4.340 -0.013 0.000 0.234 8 R C 1.611 177.952 176.300 0.069 0.000 1.123 8 R CA 1.454 57.625 56.100 0.118 0.000 0.975 8 R CB -0.420 29.899 30.300 0.032 0.000 0.866 8 R HN 0.324 nan 8.270 nan 0.000 0.446 9 E N 0.525 120.736 120.200 0.018 0.000 2.333 9 E HA -0.153 4.190 4.350 -0.013 0.000 0.198 9 E C 1.002 177.610 176.600 0.014 0.000 1.007 9 E CA 0.904 57.297 56.400 -0.012 0.000 0.845 9 E CB 0.135 29.793 29.700 -0.071 0.000 0.766 9 E HN 0.214 nan 8.360 nan 0.000 0.507 10 K N -0.477 119.966 120.400 0.072 0.000 2.410 10 K HA 0.119 4.431 4.320 -0.013 0.000 0.200 10 K C 0.573 177.262 176.600 0.148 0.000 1.023 10 K CA 0.294 56.657 56.287 0.126 0.000 1.149 10 K CB 0.950 33.580 32.500 0.216 0.000 0.859 10 K HN 0.156 nan 8.250 nan 0.000 0.514 11 G N 0.551 109.424 108.800 0.122 0.000 2.249 11 G HA2 -0.300 3.653 3.960 -0.013 0.000 0.273 11 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.273 11 G C 0.596 175.569 174.900 0.122 0.000 1.036 11 G CA 0.380 45.544 45.100 0.107 0.000 0.824 11 G HN 0.455 nan 8.290 nan 0.000 0.504 12 C N -0.458 118.942 119.300 0.167 0.000 2.906 12 C HA 0.512 4.964 4.460 -0.013 0.000 0.274 12 C C 1.038 176.098 174.990 0.116 0.000 1.257 12 C CA 0.048 59.150 59.018 0.139 0.000 1.695 12 C CB -0.366 27.481 27.740 0.178 0.000 1.958 12 C HN 0.416 nan 8.230 nan 0.000 0.619 13 V N 1.694 121.693 119.914 0.141 0.000 2.483 13 V HA 0.393 4.505 4.120 -0.013 0.000 0.297 13 V C 0.537 176.708 176.094 0.129 0.000 1.027 13 V CA -0.293 62.096 62.300 0.148 0.000 0.855 13 V CB 1.738 33.692 31.823 0.219 0.000 0.995 13 V HN 0.446 nan 8.190 nan 0.000 0.424 14 T N 1.070 115.684 114.554 0.101 0.000 2.732 14 T HA 0.348 4.690 4.350 -0.013 0.000 0.287 14 T C 0.192 174.946 174.700 0.090 0.000 0.993 14 T CA -0.416 61.735 62.100 0.085 0.000 0.966 14 T CB 0.988 69.894 68.868 0.064 0.000 1.047 14 T HN 0.759 nan 8.240 nan 0.000 0.527 15 E N 0.079 120.325 120.200 0.077 0.000 2.413 15 E HA 0.222 4.564 4.350 -0.013 0.000 0.263 15 E C -0.368 176.220 176.600 -0.020 0.000 1.015 15 E CA -0.633 55.808 56.400 0.068 0.000 0.916 15 E CB 0.577 30.340 29.700 0.105 0.000 0.947 15 E HN 0.484 nan 8.360 nan 0.000 0.440 16 V N 5.024 124.867 119.914 -0.118 0.000 2.763 16 V HA -0.037 4.076 4.120 -0.013 0.000 0.306 16 V C 0.591 176.546 176.094 -0.232 0.000 1.059 16 V CA 0.454 62.609 62.300 -0.241 0.000 1.138 16 V CB 0.790 32.405 31.823 -0.348 0.000 0.940 16 V HN 0.647 nan 8.190 nan 0.000 0.489 17 K N 3.076 123.278 120.400 -0.330 0.000 2.267 17 K HA 0.464 4.777 4.320 -0.013 0.000 0.236 17 K C -0.990 175.336 176.600 -0.456 0.000 1.030 17 K CA -0.694 55.348 56.287 -0.408 0.000 0.930 17 K CB 1.386 33.479 32.500 -0.678 0.000 1.182 17 K HN 0.609 nan 8.250 nan 0.000 0.474 18 Y N 1.723 121.686 120.300 -0.562 0.000 2.349 18 Y HA 0.059 4.605 4.550 -0.006 0.000 0.324 18 Y C 1.269 176.958 175.900 -0.351 0.000 1.005 18 Y CA -0.270 57.555 58.100 -0.459 0.000 1.240 18 Y CB 1.127 39.365 38.460 -0.370 0.000 1.117 18 Y HN 0.592 nan 8.280 nan 0.000 0.463 19 Q N 4.334 123.858 119.800 -0.461 0.000 2.230 19 Q HA 0.242 4.574 4.340 -0.013 0.000 0.202 19 Q C 1.179 177.340 176.000 0.269 0.000 0.963 19 Q CA 0.920 56.755 55.803 0.053 0.000 0.866 19 Q CB 0.177 29.029 28.738 0.191 0.000 0.931 19 Q HN 0.911 nan 8.270 nan 0.000 0.452 20 G N 1.505 110.192 108.800 -0.189 0.000 2.552 20 G HA2 -0.418 3.534 3.960 -0.013 0.000 0.265 20 G HA3 -0.418 3.534 3.960 -0.013 0.000 0.265 20 G C 0.536 175.643 174.900 0.345 0.000 1.234 20 G CA 0.891 46.016 45.100 0.042 0.000 0.944 20 G HN 0.782 nan 8.290 nan 0.000 0.568 21 S N -1.422 114.439 115.700 0.270 0.000 2.607 21 S HA 0.268 4.730 4.470 -0.013 0.000 0.224 21 S C 1.097 175.802 174.600 0.175 0.000 0.969 21 S CA 1.024 59.355 58.200 0.218 0.000 0.927 21 S CB -0.420 62.872 63.200 0.154 0.000 0.772 21 S HN 1.654 nan 8.310 nan 0.000 0.533 22 c N 2.823 121.550 118.600 0.211 0.000 2.285 22 c HA 0.746 5.309 4.570 -0.013 0.000 0.335 22 c C 1.267 175.499 174.090 0.237 0.000 1.267 22 c CA -0.664 55.782 56.329 0.195 0.000 1.762 22 c CB -0.660 41.958 42.510 0.180 0.000 2.365 22 c HN 0.561 nan 8.230 nan 0.000 0.527 23 G N 4.808 113.722 108.800 0.191 0.000 3.213 23 G HA2 0.443 4.395 3.960 -0.013 0.000 0.263 23 G HA3 0.443 4.395 3.960 -0.013 0.000 0.263 23 G C 0.661 175.720 174.900 0.263 0.000 0.829 23 G CA 0.412 45.632 45.100 0.200 0.000 1.983 23 G HN 1.303 nan 8.290 nan 0.000 0.616 24 A N 1.002 123.931 122.820 0.182 0.000 2.535 24 A HA 0.372 4.685 4.320 -0.013 0.000 0.273 24 A C 2.209 179.604 177.584 -0.315 0.000 1.267 24 A CA 0.686 52.629 52.037 -0.158 0.000 0.940 24 A CB -0.059 18.861 19.000 -0.134 0.000 1.101 24 A HN 0.719 nan 8.150 nan 0.000 0.521 25 S N 0.614 116.307 115.700 -0.011 0.000 2.374 25 S HA -0.261 4.201 4.470 -0.013 0.000 0.227 25 S C 1.933 176.408 174.600 -0.208 0.000 1.037 25 S CA 1.433 59.577 58.200 -0.093 0.000 1.024 25 S CB -1.098 61.914 63.200 -0.312 0.000 0.861 25 S HN 0.942 nan 8.310 nan 0.000 0.456 26 W N 2.512 123.690 121.300 -0.203 0.000 2.342 26 W HA 0.017 4.671 4.660 -0.010 0.000 0.297 26 W C 2.191 178.557 176.519 -0.256 0.000 1.213 26 W CA 0.927 58.123 57.345 -0.247 0.000 1.251 26 W CB -1.334 27.952 29.460 -0.290 0.000 1.136 26 W HN 0.460 nan 8.180 nan 0.000 0.526 27 A N 0.686 122.703 122.820 -1.337 0.000 1.898 27 A HA -0.009 4.304 4.320 -0.013 0.000 0.214 27 A C 1.923 179.048 177.584 -0.765 0.000 1.183 27 A CA 1.202 52.460 52.037 -1.298 0.000 0.622 27 A CB -1.372 16.576 19.000 -1.753 0.000 0.824 27 A HN 0.221 nan 8.150 nan 0.000 0.444 28 F N -0.020 119.615 119.950 -0.525 0.000 2.146 28 F HA -0.142 4.377 4.527 -0.013 0.000 0.298 28 F C 2.970 178.616 175.800 -0.257 0.000 1.096 28 F CA 1.419 59.201 58.000 -0.364 0.000 1.275 28 F CB -0.288 38.495 39.000 -0.360 0.000 1.008 28 F HN 0.259 nan 8.300 nan 0.000 0.480 29 S N 0.063 115.715 115.700 -0.080 0.000 2.359 29 S HA -0.243 4.219 4.470 -0.013 0.000 0.224 29 S C 2.296 176.881 174.600 -0.024 0.000 1.035 29 S CA 1.292 59.455 58.200 -0.063 0.000 1.018 29 S CB -0.592 62.554 63.200 -0.090 0.000 0.876 29 S HN 0.321 nan 8.310 nan 0.000 0.448 30 A N 1.356 124.102 122.820 -0.122 0.000 1.851 30 A HA -0.074 4.238 4.320 -0.013 0.000 0.216 30 A C 2.487 180.144 177.584 0.122 0.000 1.195 30 A CA 2.324 54.314 52.037 -0.079 0.000 0.622 30 A CB -1.448 17.345 19.000 -0.345 0.000 0.831 30 A HN 1.011 nan 8.150 nan 0.000 0.444 31 V N -1.557 118.341 119.914 -0.027 0.000 2.407 31 V HA -0.058 4.055 4.120 -0.013 0.000 0.248 31 V C 2.342 178.464 176.094 0.045 0.000 1.055 31 V CA 2.129 64.431 62.300 0.004 0.000 1.049 31 V CB -1.838 29.940 31.823 -0.075 0.000 0.662 31 V HN 0.450 nan 8.190 nan 0.000 0.455 32 G N 0.124 108.950 108.800 0.045 0.000 2.421 32 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.216 32 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.216 32 G C 1.760 176.693 174.900 0.055 0.000 1.171 32 G CA 1.391 46.521 45.100 0.049 0.000 0.775 32 G HN 0.902 nan 8.290 nan 0.000 0.543 33 A N 0.301 123.178 122.820 0.094 0.000 1.877 33 A HA 0.038 4.351 4.320 -0.013 0.000 0.216 33 A C 2.369 179.961 177.584 0.013 0.000 1.186 33 A CA 1.710 53.792 52.037 0.074 0.000 0.620 33 A CB -0.474 18.639 19.000 0.189 0.000 0.822 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 L N -0.004 121.250 121.223 0.052 0.000 2.093 34 L HA -0.096 4.236 4.340 -0.013 0.000 0.208 34 L C 2.156 179.026 176.870 0.001 0.000 1.085 34 L CA 2.167 57.010 54.840 0.005 0.000 0.755 34 L CB -0.620 41.470 42.059 0.052 0.000 0.904 34 L HN 0.514 nan 8.230 nan 0.000 0.435 35 E N -0.617 119.594 120.200 0.019 0.000 2.130 35 E HA -0.257 4.086 4.350 -0.013 0.000 0.196 35 E C 2.154 178.752 176.600 -0.003 0.000 0.998 35 E CA 1.278 57.689 56.400 0.018 0.000 0.806 35 E CB -0.273 29.447 29.700 0.033 0.000 0.738 35 E HN 0.653 nan 8.360 nan 0.000 0.459 36 A N 0.829 123.627 122.820 -0.036 0.000 1.897 36 A HA -0.172 4.141 4.320 -0.013 0.000 0.215 36 A C 2.069 179.585 177.584 -0.114 0.000 1.181 36 A CA 0.883 52.866 52.037 -0.091 0.000 0.620 36 A CB -0.178 18.705 19.000 -0.195 0.000 0.821 36 A HN 0.071 nan 8.150 nan 0.000 0.443 37 Q N -0.633 119.101 119.800 -0.109 0.000 2.135 37 Q HA -0.175 4.157 4.340 -0.013 0.000 0.204 37 Q C 2.064 178.037 176.000 -0.045 0.000 0.981 37 Q CA 1.460 57.209 55.803 -0.089 0.000 0.856 37 Q CB -0.730 27.961 28.738 -0.078 0.000 0.902 37 Q HN 0.590 nan 8.270 nan 0.000 0.425 38 L N 1.227 122.435 121.223 -0.025 0.000 2.056 38 L HA -0.122 4.211 4.340 -0.013 0.000 0.207 38 L C 2.271 179.145 176.870 0.007 0.000 1.078 38 L CA 1.776 56.615 54.840 -0.002 0.000 0.749 38 L CB -0.449 41.618 42.059 0.013 0.000 0.901 38 L HN 0.006 nan 8.230 nan 0.000 0.433 39 K N -0.491 119.914 120.400 0.008 0.000 2.032 39 K HA -0.169 4.143 4.320 -0.013 0.000 0.209 39 K C 2.102 178.716 176.600 0.024 0.000 1.048 39 K CA 1.555 57.855 56.287 0.023 0.000 0.927 39 K CB -0.453 32.068 32.500 0.034 0.000 0.712 39 K HN 0.254 nan 8.250 nan 0.000 0.441 40 L N 1.640 122.866 121.223 0.006 0.000 2.046 40 L HA -0.148 4.184 4.340 -0.013 0.000 0.208 40 L C 2.534 179.414 176.870 0.016 0.000 1.077 40 L CA 1.752 56.600 54.840 0.013 0.000 0.747 40 L CB -0.799 41.246 42.059 -0.023 0.000 0.896 40 L HN 0.207 nan 8.230 nan 0.000 0.432 41 K N -1.142 119.262 120.400 0.007 0.000 2.031 41 K HA -0.119 4.193 4.320 -0.013 0.000 0.205 41 K C 1.807 178.417 176.600 0.017 0.000 1.049 41 K CA 1.761 58.054 56.287 0.011 0.000 0.939 41 K CB 0.065 32.568 32.500 0.005 0.000 0.717 41 K HN 0.477 nan 8.250 nan 0.000 0.438 42 T N -4.181 110.385 114.554 0.019 0.000 3.022 42 T HA 0.232 4.574 4.350 -0.013 0.000 0.250 42 T C 1.317 176.033 174.700 0.027 0.000 1.060 42 T CA 0.534 62.648 62.100 0.023 0.000 1.013 42 T CB 0.624 69.507 68.868 0.024 0.000 0.982 42 T HN 0.392 nan 8.240 nan 0.000 0.508 43 G N 1.386 110.205 108.800 0.030 0.000 2.184 43 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.264 43 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.264 43 G C -0.027 174.895 174.900 0.037 0.000 0.975 43 G CA 0.479 45.600 45.100 0.035 0.000 0.642 43 G HN 0.812 nan 8.290 nan 0.000 0.536 44 K N 0.051 120.473 120.400 0.035 0.000 2.185 44 K HA 0.665 4.978 4.320 -0.013 0.000 0.269 44 K C -0.518 176.107 176.600 0.041 0.000 0.987 44 K CA -1.006 55.304 56.287 0.038 0.000 0.865 44 K CB 0.865 33.387 32.500 0.037 0.000 1.090 44 K HN 0.103 nan 8.250 nan 0.000 0.450 45 L N 5.993 127.243 121.223 0.045 0.000 2.275 45 L HA 0.496 4.828 4.340 -0.013 0.000 0.288 45 L C -1.282 175.617 176.870 0.049 0.000 1.046 45 L CA -0.298 54.571 54.840 0.049 0.000 0.805 45 L CB 1.437 43.530 42.059 0.057 0.000 1.193 45 L HN 0.409 nan 8.230 nan 0.000 0.426 46 V N 3.542 123.486 119.914 0.049 0.000 2.752 46 V HA 0.551 4.663 4.120 -0.013 0.000 0.302 46 V C -0.467 175.658 176.094 0.052 0.000 1.133 46 V CA -0.349 61.982 62.300 0.051 0.000 0.919 46 V CB 2.190 34.045 31.823 0.053 0.000 1.026 46 V HN 0.797 nan 8.190 nan 0.000 0.429 47 S N 6.835 122.567 115.700 0.053 0.000 2.533 47 S HA 0.514 4.977 4.470 -0.013 0.000 0.282 47 S C -0.063 174.566 174.600 0.049 0.000 1.304 47 S CA -0.114 58.117 58.200 0.052 0.000 1.063 47 S CB 0.188 63.422 63.200 0.057 0.000 0.881 47 S HN 0.666 nan 8.310 nan 0.000 0.493 48 L N 2.013 123.257 121.223 0.036 0.000 2.375 48 L HA 0.428 4.761 4.340 -0.013 0.000 0.268 48 L C 0.786 177.645 176.870 -0.019 0.000 1.058 48 L CA -0.642 54.213 54.840 0.025 0.000 0.803 48 L CB 1.238 43.312 42.059 0.026 0.000 1.212 48 L HN 0.504 nan 8.230 nan 0.000 0.451 49 S N 0.716 116.395 115.700 -0.034 0.000 2.423 49 S HA 0.237 4.699 4.470 -0.013 0.000 0.302 49 S C 1.015 175.450 174.600 -0.275 0.000 1.143 49 S CA -0.160 57.966 58.200 -0.124 0.000 1.080 49 S CB 0.669 63.790 63.200 -0.131 0.000 1.081 49 S HN 0.679 nan 8.310 nan 0.000 0.522 50 A N 4.459 127.054 122.820 -0.374 0.000 1.972 50 A HA -0.122 4.191 4.320 -0.013 0.000 0.219 50 A C 2.081 179.345 177.584 -0.533 0.000 1.169 50 A CA 1.657 53.300 52.037 -0.657 0.000 0.635 50 A CB -0.632 17.549 19.000 -1.364 0.000 0.810 50 A HN 0.748 nan 8.150 nan 0.000 0.446 51 Q N 0.439 120.033 119.800 -0.344 0.000 2.124 51 Q HA -0.168 4.164 4.340 -0.013 0.000 0.202 51 Q C 1.806 177.427 176.000 -0.631 0.000 0.977 51 Q CA 2.055 57.664 55.803 -0.324 0.000 0.850 51 Q CB -0.663 27.986 28.738 -0.148 0.000 0.901 51 Q HN 0.824 nan 8.270 nan 0.000 0.429 52 N N -1.181 116.913 118.700 -1.010 0.000 2.094 52 N HA -0.186 4.547 4.740 -0.013 0.000 0.191 52 N C 1.535 176.793 175.510 -0.420 0.000 1.023 52 N CA 1.207 53.757 53.050 -0.834 0.000 0.857 52 N CB -0.060 38.134 38.487 -0.488 0.000 1.013 52 N HN 0.273 nan 8.380 nan 0.000 0.426 53 L N 0.002 120.974 121.223 -0.419 0.000 2.044 53 L HA -0.111 4.222 4.340 -0.013 0.000 0.205 53 L C 2.386 179.096 176.870 -0.267 0.000 1.075 53 L CA 0.642 55.236 54.840 -0.409 0.000 0.747 53 L CB -0.533 41.243 42.059 -0.472 0.000 0.903 53 L HN 0.077 nan 8.230 nan 0.000 0.435 54 V N 0.129 119.868 119.914 -0.291 0.000 2.287 54 V HA -0.320 3.793 4.120 -0.013 0.000 0.248 54 V C 2.033 178.119 176.094 -0.013 0.000 1.053 54 V CA 2.103 64.361 62.300 -0.071 0.000 1.027 54 V CB -0.514 31.237 31.823 -0.120 0.000 0.646 54 V HN 0.449 nan 8.190 nan 0.000 0.447 55 D N -1.352 119.003 120.400 -0.075 0.000 2.194 55 D HA -0.052 4.580 4.640 -0.013 0.000 0.204 55 D C 1.890 178.179 176.300 -0.017 0.000 0.964 55 D CA 1.406 55.409 54.000 0.005 0.000 0.846 55 D CB -0.050 40.823 40.800 0.121 0.000 0.962 55 D HN 0.512 nan 8.370 nan 0.000 0.490 56 c N -0.890 117.616 118.600 -0.155 0.000 2.628 56 c HA 0.219 4.782 4.570 -0.013 0.000 0.393 56 c C 1.364 175.170 174.090 -0.473 0.000 1.328 56 c CA -0.529 55.658 56.329 -0.236 0.000 2.079 56 c CB -0.071 42.313 42.510 -0.211 0.000 2.663 56 c HN 0.122 nan 8.230 nan 0.000 0.557 57 S N 2.063 117.339 115.700 -0.707 0.000 3.036 57 S HA 0.361 4.823 4.470 -0.013 0.000 0.301 57 S C 0.653 175.217 174.600 -0.060 0.000 1.205 57 S CA 0.175 58.041 58.200 -0.556 0.000 0.999 57 S CB -0.437 62.366 63.200 -0.662 0.000 1.337 57 S HN 0.706 nan 8.310 nan 0.000 0.515 58 T N 2.459 117.075 114.554 0.103 0.000 1.744 58 T HA 0.377 4.719 4.350 -0.013 0.000 0.186 58 T C 1.051 175.800 174.700 0.081 0.000 0.723 58 T CA -0.318 61.820 62.100 0.063 0.000 1.264 58 T CB -0.424 68.468 68.868 0.038 0.000 3.334 58 T HN 0.348 nan 8.240 nan 0.000 0.421 59 E N 1.002 121.221 120.200 0.031 0.000 2.150 59 E HA 0.042 4.384 4.350 -0.013 0.000 0.193 59 E C 2.011 178.574 176.600 -0.061 0.000 0.985 59 E CA 0.792 57.182 56.400 -0.016 0.000 0.814 59 E CB -0.279 29.407 29.700 -0.022 0.000 0.752 59 E HN 0.643 nan 8.360 nan 0.000 0.466 60 K N 0.057 120.395 120.400 -0.104 0.000 2.286 60 K HA -0.173 4.139 4.320 -0.013 0.000 0.203 60 K C 0.523 176.791 176.600 -0.552 0.000 1.045 60 K CA 1.212 57.296 56.287 -0.339 0.000 0.935 60 K CB -0.043 32.182 32.500 -0.457 0.000 0.737 60 K HN 0.253 nan 8.250 nan 0.000 0.460 61 Y N -0.948 119.337 120.300 -0.024 0.000 2.584 61 Y HA 0.269 4.812 4.550 -0.012 0.000 0.254 61 Y C 1.104 176.969 175.900 -0.059 0.000 1.177 61 Y CA -0.027 58.051 58.100 -0.036 0.000 1.216 61 Y CB 1.182 39.632 38.460 -0.018 0.000 1.172 61 Y HN 0.200 nan 8.280 nan 0.000 0.529 62 G N 0.755 109.563 108.800 0.013 0.000 2.168 62 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.257 62 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.257 62 G C -0.175 174.740 174.900 0.025 0.000 0.997 62 G CA 0.072 45.187 45.100 0.024 0.000 0.708 62 G HN 0.305 nan 8.290 nan 0.000 0.520 63 N N -0.046 118.601 118.700 -0.088 0.000 2.456 63 N HA 0.535 5.268 4.740 -0.013 0.000 0.296 63 N C 0.646 176.010 175.510 -0.244 0.000 1.102 63 N CA -0.372 52.468 53.050 -0.349 0.000 0.924 63 N CB 1.187 39.366 38.487 -0.513 0.000 1.186 63 N HN 0.287 nan 8.380 nan 0.000 0.492 64 K N 0.691 120.906 120.400 -0.309 0.000 2.758 64 K HA 0.256 4.568 4.320 -0.013 0.000 0.208 64 K C 0.847 177.423 176.600 -0.041 0.000 1.091 64 K CA -0.367 55.835 56.287 -0.143 0.000 1.059 64 K CB 0.534 32.949 32.500 -0.142 0.000 0.801 64 K HN 0.799 nan 8.250 nan 0.000 0.470 65 G N 1.396 110.233 108.800 0.061 0.000 2.629 65 G HA2 -0.404 3.548 3.960 -0.013 0.000 0.313 65 G HA3 -0.404 3.548 3.960 -0.013 0.000 0.313 65 G C 1.065 176.144 174.900 0.298 0.000 1.217 65 G CA 0.527 45.774 45.100 0.244 0.000 0.994 65 G HN 0.380 nan 8.290 nan 0.000 0.549 66 c N 1.638 120.337 118.600 0.164 0.000 2.466 66 c HA 0.144 4.706 4.570 -0.013 0.000 0.283 66 c C 2.084 176.246 174.090 0.120 0.000 1.472 66 c CA 0.998 57.418 56.329 0.151 0.000 1.765 66 c CB -1.326 41.238 42.510 0.091 0.000 1.724 66 c HN 0.555 nan 8.230 nan 0.000 0.560 67 N N 0.456 119.197 118.700 0.070 0.000 2.235 67 N HA 0.282 5.014 4.740 -0.013 0.000 0.209 67 N C 0.663 176.134 175.510 -0.064 0.000 1.122 67 N CA 0.822 53.876 53.050 0.006 0.000 0.845 67 N CB 0.735 39.208 38.487 -0.023 0.000 1.004 67 N HN 0.624 nan 8.380 nan 0.000 0.499 68 G N -1.138 107.630 108.800 -0.054 0.000 2.423 68 G HA2 0.329 4.281 3.960 -0.013 0.000 0.684 68 G HA3 0.329 4.281 3.960 -0.013 0.000 0.684 68 G C -0.565 173.727 174.900 -1.013 0.000 1.309 68 G CA -0.556 44.352 45.100 -0.320 0.000 0.950 68 G HN 0.450 nan 8.290 nan 0.000 0.587 69 G N -1.707 106.095 108.800 -1.664 0.000 2.340 69 G HA2 0.712 4.664 3.960 -0.013 0.000 0.299 69 G HA3 0.712 4.664 3.960 -0.013 0.000 0.299 69 G C -1.703 172.252 174.900 -1.575 0.000 1.291 69 G CA -0.378 43.472 45.100 -2.082 0.000 0.841 69 G HN 1.193 nan 8.290 nan 0.000 0.500 70 F N -0.219 119.311 119.950 -0.700 0.000 2.532 70 F HA 0.568 5.087 4.527 -0.012 0.000 0.321 70 F C 1.322 177.011 175.800 -0.184 0.000 1.089 70 F CA -0.902 56.910 58.000 -0.314 0.000 0.926 70 F CB 2.398 41.217 39.000 -0.302 0.000 1.168 70 F HN 0.312 nan 8.300 nan 0.000 0.459 71 M N 0.213 119.784 119.600 -0.049 0.000 2.200 71 M HA -0.095 4.377 4.480 -0.013 0.000 0.265 71 M C 2.180 177.972 176.300 -0.846 0.000 1.066 71 M CA 1.803 56.847 55.300 -0.427 0.000 1.127 71 M CB -0.791 31.574 32.600 -0.391 0.000 1.379 71 M HN 0.799 nan 8.290 nan 0.000 0.420 72 T N -2.402 111.870 114.554 -0.469 0.000 2.746 72 T HA -0.148 4.195 4.350 -0.013 0.000 0.267 72 T C 1.901 176.237 174.700 -0.607 0.000 1.039 72 T CA 1.919 63.640 62.100 -0.633 0.000 1.142 72 T CB -1.328 67.387 68.868 -0.254 0.000 0.866 72 T HN 0.542 nan 8.240 nan 0.000 0.444 73 T N 0.166 114.572 114.554 -0.248 0.000 2.985 73 T HA 0.351 4.693 4.350 -0.013 0.000 0.266 73 T C 2.316 176.950 174.700 -0.109 0.000 1.076 73 T CA 0.770 62.846 62.100 -0.039 0.000 1.135 73 T CB -0.703 68.220 68.868 0.091 0.000 0.890 73 T HN 0.491 nan 8.240 nan 0.000 0.480 74 A N 1.726 124.443 122.820 -0.172 0.000 1.873 74 A HA 0.037 4.349 4.320 -0.013 0.000 0.218 74 A C 1.990 179.501 177.584 -0.123 0.000 1.193 74 A CA 1.642 53.587 52.037 -0.152 0.000 0.629 74 A CB -1.237 17.668 19.000 -0.158 0.000 0.826 74 A HN 0.467 nan 8.150 nan 0.000 0.447 75 F N -0.265 119.590 119.950 -0.159 0.000 2.095 75 F HA -0.196 4.323 4.527 -0.014 0.000 0.298 75 F C 2.569 178.323 175.800 -0.076 0.000 1.104 75 F CA 1.612 59.518 58.000 -0.157 0.000 1.232 75 F CB -1.271 37.543 39.000 -0.310 0.000 0.987 75 F HN 0.282 nan 8.300 nan 0.000 0.475 76 Q N -0.368 119.492 119.800 0.100 0.000 2.096 76 Q HA -0.263 4.070 4.340 -0.013 0.000 0.204 76 Q C 2.170 178.214 176.000 0.073 0.000 0.982 76 Q CA 1.855 57.786 55.803 0.212 0.000 0.850 76 Q CB -0.985 27.958 28.738 0.341 0.000 0.901 76 Q HN 0.547 nan 8.270 nan 0.000 0.422 77 Y N -0.003 120.051 120.300 -0.409 0.000 2.165 77 Y HA -0.223 4.319 4.550 -0.013 0.000 0.286 77 Y C 1.693 177.447 175.900 -0.243 0.000 1.155 77 Y CA 1.989 59.699 58.100 -0.650 0.000 1.164 77 Y CB -0.251 37.592 38.460 -1.028 0.000 0.978 77 Y HN 0.179 nan 8.280 nan 0.000 0.513 78 I N -0.157 120.262 120.570 -0.252 0.000 2.226 78 I HA -0.304 3.858 4.170 -0.013 0.000 0.245 78 I C 2.316 178.298 176.117 -0.224 0.000 1.100 78 I CA 1.462 62.597 61.300 -0.275 0.000 1.374 78 I CB -0.419 37.580 38.000 -0.002 0.000 1.057 78 I HN 0.255 nan 8.210 nan 0.000 0.413 79 I N 0.845 121.364 120.570 -0.085 0.000 2.127 79 I HA -0.320 3.842 4.170 -0.013 0.000 0.241 79 I C 2.124 178.194 176.117 -0.079 0.000 1.075 79 I CA 1.556 62.834 61.300 -0.036 0.000 1.334 79 I CB -0.521 37.515 38.000 0.060 0.000 1.040 79 I HN 0.224 nan 8.210 nan 0.000 0.405 80 D N 0.443 120.795 120.400 -0.080 0.000 2.117 80 D HA -0.200 4.433 4.640 -0.013 0.000 0.197 80 D C 1.860 178.055 176.300 -0.175 0.000 0.987 80 D CA 1.316 55.279 54.000 -0.062 0.000 0.829 80 D CB -0.571 40.270 40.800 0.069 0.000 0.961 80 D HN 0.254 nan 8.370 nan 0.000 0.460 81 N N 0.358 118.809 118.700 -0.415 0.000 2.457 81 N HA -0.111 4.621 4.740 -0.013 0.000 0.180 81 N C -0.179 175.135 175.510 -0.327 0.000 1.050 81 N CA 0.404 53.136 53.050 -0.530 0.000 0.906 81 N CB 0.139 37.938 38.487 -1.145 0.000 0.968 81 N HN -0.159 nan 8.380 nan 0.000 0.445 82 K N -1.540 118.730 120.400 -0.216 0.000 3.230 82 K HA -0.121 4.191 4.320 -0.013 0.000 0.285 82 K C 0.040 176.605 176.600 -0.058 0.000 1.196 82 K CA 0.950 57.180 56.287 -0.096 0.000 0.838 82 K CB -2.186 30.292 32.500 -0.037 0.000 1.262 82 K HN 0.448 nan 8.250 nan 0.000 0.492 83 G N -0.297 108.421 108.800 -0.137 0.000 2.340 83 G HA2 0.465 4.418 3.960 -0.013 0.000 0.300 83 G HA3 0.465 4.418 3.960 -0.013 0.000 0.300 83 G C -1.727 173.140 174.900 -0.055 0.000 1.488 83 G CA -0.536 44.561 45.100 -0.005 0.000 0.878 83 G HN 0.181 nan 8.290 nan 0.000 0.618 84 I N 0.319 120.977 120.570 0.146 0.000 2.619 84 I HA 0.458 4.620 4.170 -0.013 0.000 0.292 84 I C -1.062 175.250 176.117 0.325 0.000 1.100 84 I CA -0.976 60.464 61.300 0.232 0.000 1.043 84 I CB 2.008 40.081 38.000 0.121 0.000 1.239 84 I HN 0.458 nan 8.210 nan 0.000 0.420 85 D N 4.685 125.329 120.400 0.408 0.000 2.362 85 D HA 0.172 4.804 4.640 -0.013 0.000 0.242 85 D C 0.029 176.444 176.300 0.191 0.000 1.132 85 D CA 0.182 54.363 54.000 0.302 0.000 0.907 85 D CB 1.320 42.341 40.800 0.369 0.000 1.195 85 D HN 0.589 nan 8.370 nan 0.000 0.429 86 S N -0.006 115.796 115.700 0.170 0.000 2.566 86 S HA -0.078 4.384 4.470 -0.013 0.000 0.280 86 S C 0.920 175.583 174.600 0.106 0.000 1.343 86 S CA -0.447 57.824 58.200 0.118 0.000 1.036 86 S CB 0.966 64.231 63.200 0.110 0.000 0.866 86 S HN 0.495 nan 8.310 nan 0.000 0.526 87 D N 2.127 122.572 120.400 0.075 0.000 2.219 87 D HA -0.062 4.571 4.640 -0.013 0.000 0.205 87 D C 1.987 178.333 176.300 0.077 0.000 0.970 87 D CA 1.320 55.364 54.000 0.074 0.000 0.851 87 D CB -0.403 40.435 40.800 0.064 0.000 0.943 87 D HN 0.714 nan 8.370 nan 0.000 0.488 88 A N 0.138 122.989 122.820 0.053 0.000 1.908 88 A HA -0.192 4.121 4.320 -0.013 0.000 0.218 88 A C 2.340 179.901 177.584 -0.038 0.000 1.181 88 A CA 2.336 54.383 52.037 0.017 0.000 0.627 88 A CB -0.925 18.083 19.000 0.014 0.000 0.818 88 A HN 0.400 nan 8.150 nan 0.000 0.445 89 S N -3.396 112.266 115.700 -0.064 0.000 2.446 89 S HA 0.029 4.492 4.470 -0.013 0.000 0.225 89 S C 0.538 175.096 174.600 -0.070 0.000 1.016 89 S CA 0.803 58.865 58.200 -0.230 0.000 0.943 89 S CB -0.176 62.806 63.200 -0.364 0.000 0.786 89 S HN 0.532 nan 8.310 nan 0.000 0.508 90 Y N 3.201 123.461 120.300 -0.067 0.000 2.535 90 Y HA 0.504 5.046 4.550 -0.015 0.000 0.351 90 Y C -3.013 172.895 175.900 0.012 0.000 1.050 90 Y CA -3.590 54.499 58.100 -0.020 0.000 1.168 90 Y CB 0.895 39.370 38.460 0.025 0.000 1.116 90 Y HN 0.132 nan 8.280 nan 0.000 0.654 91 P HA 0.068 nan 4.420 nan 0.000 0.274 91 P C -0.870 176.557 177.300 0.213 0.000 1.246 91 P CA -0.104 63.106 63.100 0.182 0.000 0.795 91 P CB 1.313 33.080 31.700 0.112 0.000 1.006 92 Y N 1.943 122.284 120.300 0.068 0.000 2.359 92 Y HA 0.136 4.677 4.550 -0.016 0.000 0.334 92 Y C 1.226 177.170 175.900 0.073 0.000 1.058 92 Y CA 0.383 58.518 58.100 0.058 0.000 1.244 92 Y CB 0.695 39.227 38.460 0.120 0.000 1.187 92 Y HN 0.188 nan 8.280 nan 0.000 0.510 93 K N 4.526 124.646 120.400 -0.465 0.000 2.402 93 K HA 0.319 4.631 4.320 -0.013 0.000 0.204 93 K C 0.571 176.887 176.600 -0.475 0.000 1.056 93 K CA 0.490 56.579 56.287 -0.331 0.000 1.069 93 K CB 0.305 32.713 32.500 -0.154 0.000 0.888 93 K HN 0.786 nan 8.250 nan 0.000 0.546 94 A N 2.292 124.481 122.820 -1.051 0.000 2.822 94 A HA -0.212 4.100 4.320 -0.013 0.000 0.287 94 A C 0.299 177.753 177.584 -0.218 0.000 1.479 94 A CA 1.684 53.377 52.037 -0.573 0.000 0.779 94 A CB -2.188 16.728 19.000 -0.141 0.000 1.022 94 A HN 0.524 nan 8.150 nan 0.000 0.532 95 M N -2.943 116.524 119.600 -0.222 0.000 2.682 95 M HA 0.596 5.068 4.480 -0.013 0.000 0.272 95 M C -1.613 174.648 176.300 -0.066 0.000 1.232 95 M CA -0.948 54.298 55.300 -0.090 0.000 0.849 95 M CB 1.036 33.600 32.600 -0.060 0.000 1.695 95 M HN 0.080 nan 8.290 nan 0.000 0.481 96 D N 2.528 122.916 120.400 -0.019 0.000 2.351 96 D HA 0.362 4.994 4.640 -0.013 0.000 0.251 96 D C -0.735 175.569 176.300 0.007 0.000 1.137 96 D CA 0.406 54.408 54.000 0.003 0.000 0.879 96 D CB 1.243 42.053 40.800 0.016 0.000 1.181 96 D HN 0.501 nan 8.370 nan 0.000 0.448 97 Q N 0.262 120.077 119.800 0.025 0.000 2.544 97 Q HA 0.513 4.845 4.340 -0.013 0.000 0.291 97 Q C -0.118 175.918 176.000 0.059 0.000 1.068 97 Q CA -1.072 54.755 55.803 0.039 0.000 0.785 97 Q CB 1.105 29.876 28.738 0.055 0.000 1.481 97 Q HN 0.381 nan 8.270 nan 0.000 0.430 98 K N 0.228 120.660 120.400 0.052 0.000 2.436 98 K HA 0.125 4.438 4.320 -0.013 0.000 0.275 98 K C 0.022 176.685 176.600 0.104 0.000 0.999 98 K CA -0.187 56.137 56.287 0.062 0.000 0.980 98 K CB 0.026 32.551 32.500 0.041 0.000 0.919 98 K HN 0.712 nan 8.250 nan 0.000 0.484 99 c N 2.970 121.644 118.600 0.124 0.000 2.638 99 c HA 0.172 4.734 4.570 -0.013 0.000 0.410 99 c C 0.659 174.855 174.090 0.177 0.000 1.404 99 c CA 0.274 56.722 56.329 0.198 0.000 1.651 99 c CB -1.438 41.182 42.510 0.184 0.000 2.495 99 c HN 0.857 nan 8.230 nan 0.000 0.606 100 Q N 3.880 123.790 119.800 0.182 0.000 2.182 100 Q HA 0.159 4.492 4.340 -0.013 0.000 0.270 100 Q C -0.607 175.379 176.000 -0.023 0.000 0.861 100 Q CA -0.285 55.469 55.803 -0.082 0.000 1.098 100 Q CB 0.320 28.803 28.738 -0.425 0.000 1.188 100 Q HN 0.883 nan 8.270 nan 0.000 0.464 101 Y N 1.771 122.211 120.300 0.232 0.000 2.717 101 Y HA 0.037 4.579 4.550 -0.013 0.000 0.330 101 Y C -0.376 175.619 175.900 0.159 0.000 1.217 101 Y CA 0.329 58.607 58.100 0.296 0.000 1.506 101 Y CB 0.510 39.158 38.460 0.314 0.000 1.268 101 Y HN 0.031 nan 8.280 nan 0.000 0.561 102 D N 3.784 123.757 120.400 -0.711 0.000 2.542 102 D HA 0.123 4.755 4.640 -0.013 0.000 0.252 102 D C 0.567 176.411 176.300 -0.760 0.000 1.222 102 D CA 0.088 53.776 54.000 -0.520 0.000 0.895 102 D CB 1.368 42.104 40.800 -0.107 0.000 1.207 102 D HN 0.632 nan 8.370 nan 0.000 0.558 103 S N 3.531 118.841 115.700 -0.649 0.000 2.440 103 S HA -0.239 4.223 4.470 -0.013 0.000 0.240 103 S C 1.722 176.197 174.600 -0.208 0.000 1.014 103 S CA 0.939 58.969 58.200 -0.284 0.000 0.980 103 S CB -0.103 63.090 63.200 -0.011 0.000 0.775 103 S HN 0.557 nan 8.310 nan 0.000 0.499 104 K N 0.503 120.722 120.400 -0.301 0.000 2.152 104 K HA -0.136 4.176 4.320 -0.013 0.000 0.206 104 K C 0.470 176.704 176.600 -0.610 0.000 1.048 104 K CA 1.430 57.429 56.287 -0.481 0.000 0.933 104 K CB -0.206 31.885 32.500 -0.681 0.000 0.721 104 K HN 0.658 nan 8.250 nan 0.000 0.447 105 Y N 0.356 120.604 120.300 -0.087 0.000 2.681 105 Y HA 0.213 4.756 4.550 -0.010 0.000 0.267 105 Y C -0.025 175.879 175.900 0.006 0.000 1.166 105 Y CA -0.756 57.324 58.100 -0.034 0.000 1.209 105 Y CB 0.365 38.808 38.460 -0.029 0.000 1.161 105 Y HN -0.089 nan 8.280 nan 0.000 0.534 106 R N 1.581 122.129 120.500 0.079 0.000 2.486 106 R HA 0.124 4.456 4.340 -0.013 0.000 0.303 106 R C 0.729 177.102 176.300 0.120 0.000 0.958 106 R CA 0.759 56.945 56.100 0.142 0.000 1.077 106 R CB 0.481 30.861 30.300 0.133 0.000 0.921 106 R HN 0.404 nan 8.270 nan 0.000 0.406 107 A N 3.566 126.466 122.820 0.134 0.000 2.324 107 A HA 0.447 4.760 4.320 -0.013 0.000 0.220 107 A C -0.014 177.617 177.584 0.080 0.000 1.209 107 A CA 0.592 52.690 52.037 0.101 0.000 0.918 107 A CB 0.583 19.647 19.000 0.106 0.000 0.959 107 A HN 0.785 nan 8.150 nan 0.000 0.507 108 A N -1.986 120.885 122.820 0.085 0.000 2.610 108 A HA 0.710 5.022 4.320 -0.013 0.000 0.291 108 A C -0.511 177.104 177.584 0.053 0.000 1.086 108 A CA 0.204 52.276 52.037 0.059 0.000 0.677 108 A CB 0.577 19.607 19.000 0.050 0.000 1.278 108 A HN 0.317 nan 8.150 nan 0.000 0.414 109 T N -1.208 113.363 114.554 0.027 0.000 2.864 109 T HA 0.633 4.976 4.350 -0.013 0.000 0.289 109 T C -1.489 173.209 174.700 -0.003 0.000 1.082 109 T CA -0.094 62.011 62.100 0.009 0.000 1.009 109 T CB 1.414 70.287 68.868 0.007 0.000 1.234 109 T HN 1.815 nan 8.240 nan 0.000 0.526 110 C N 1.589 120.881 119.300 -0.014 0.000 2.551 110 C HA 0.679 5.132 4.460 -0.013 0.000 0.332 110 C C 1.471 176.453 174.990 -0.014 0.000 1.139 110 C CA -0.322 58.684 59.018 -0.019 0.000 1.328 110 C CB 0.537 28.277 27.740 -0.001 0.000 1.903 110 C HN 0.953 nan 8.230 nan 0.000 0.459 111 S N 2.806 118.492 115.700 -0.023 0.000 2.421 111 S HA 0.151 4.613 4.470 -0.013 0.000 0.224 111 S C 0.347 174.935 174.600 -0.020 0.000 1.035 111 S CA 0.726 58.915 58.200 -0.019 0.000 0.953 111 S CB 0.035 63.221 63.200 -0.023 0.000 0.810 111 S HN 0.782 nan 8.310 nan 0.000 0.497 112 K N -0.160 120.219 120.400 -0.034 0.000 2.562 112 K HA 0.417 4.729 4.320 -0.013 0.000 0.267 112 K C -2.103 174.454 176.600 -0.072 0.000 0.938 112 K CA -0.741 55.502 56.287 -0.074 0.000 0.840 112 K CB 1.858 34.301 32.500 -0.094 0.000 1.390 112 K HN 0.253 nan 8.250 nan 0.000 0.428 113 Y N -1.804 118.382 120.300 -0.190 0.000 2.581 113 Y HA 0.706 5.248 4.550 -0.012 0.000 0.345 113 Y C -1.258 174.466 175.900 -0.294 0.000 1.036 113 Y CA -0.752 57.164 58.100 -0.307 0.000 1.042 113 Y CB 2.211 40.562 38.460 -0.182 0.000 1.289 113 Y HN 0.314 nan 8.280 nan 0.000 0.471 114 T N 2.268 116.591 114.554 -0.384 0.000 2.886 114 T HA 0.357 4.699 4.350 -0.013 0.000 0.292 114 T C -1.257 173.365 174.700 -0.131 0.000 1.012 114 T CA -0.893 60.959 62.100 -0.413 0.000 0.982 114 T CB 1.599 70.063 68.868 -0.673 0.000 1.018 114 T HN 0.674 nan 8.240 nan 0.000 0.451 115 E N 2.327 122.538 120.200 0.019 0.000 2.191 115 E HA 0.537 4.879 4.350 -0.013 0.000 0.278 115 E C -0.571 176.090 176.600 0.102 0.000 0.972 115 E CA -0.695 55.784 56.400 0.132 0.000 0.804 115 E CB 1.751 31.561 29.700 0.183 0.000 1.110 115 E HN 0.408 nan 8.360 nan 0.000 0.394 116 L N 3.209 124.504 121.223 0.120 0.000 2.352 116 L HA 0.466 4.799 4.340 -0.013 0.000 0.269 116 L C -2.026 174.876 176.870 0.054 0.000 1.034 116 L CA -2.327 52.572 54.840 0.097 0.000 0.806 116 L CB 0.670 42.793 42.059 0.108 0.000 1.244 116 L HN 0.318 nan 8.230 nan 0.000 0.447 117 P HA -0.071 nan 4.420 nan 0.000 0.268 117 P C -0.883 176.432 177.300 0.025 0.000 1.204 117 P CA -0.144 62.983 63.100 0.044 0.000 0.768 117 P CB 0.296 32.026 31.700 0.049 0.000 0.842 118 Y N 2.571 122.782 120.300 -0.148 0.000 2.802 118 Y HA 0.199 4.742 4.550 -0.012 0.000 0.333 118 Y C 1.732 177.554 175.900 -0.130 0.000 1.244 118 Y CA 1.893 59.849 58.100 -0.239 0.000 1.558 118 Y CB -0.525 37.753 38.460 -0.302 0.000 1.233 118 Y HN 0.863 nan 8.280 nan 0.000 0.547 119 G N 4.819 113.584 108.800 -0.057 0.000 2.179 119 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.260 119 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.260 119 G C 0.318 175.258 174.900 0.066 0.000 0.977 119 G CA -0.005 45.127 45.100 0.054 0.000 0.641 119 G HN 0.552 nan 8.290 nan 0.000 0.533 120 R N 0.992 121.520 120.500 0.048 0.000 2.419 120 R HA 0.291 4.624 4.340 -0.013 0.000 0.305 120 R C 1.134 177.481 176.300 0.078 0.000 1.242 120 R CA -0.115 56.022 56.100 0.063 0.000 1.105 120 R CB 0.212 30.546 30.300 0.055 0.000 1.116 120 R HN 0.608 nan 8.270 nan 0.000 0.523 121 E N 0.956 121.233 120.200 0.129 0.000 2.347 121 E HA -0.153 4.189 4.350 -0.013 0.000 0.196 121 E C 0.830 177.572 176.600 0.238 0.000 1.008 121 E CA 0.969 57.524 56.400 0.258 0.000 0.852 121 E CB 0.368 30.277 29.700 0.349 0.000 0.783 121 E HN 0.527 nan 8.360 nan 0.000 0.505 122 D N 0.518 120.990 120.400 0.119 0.000 2.117 122 D HA -0.127 4.506 4.640 -0.013 0.000 0.198 122 D C 1.959 178.304 176.300 0.075 0.000 0.982 122 D CA 0.739 54.779 54.000 0.067 0.000 0.828 122 D CB -0.506 40.316 40.800 0.036 0.000 0.967 122 D HN 0.062 nan 8.370 nan 0.000 0.464 123 V N 0.594 120.555 119.914 0.078 0.000 2.453 123 V HA -0.137 3.975 4.120 -0.013 0.000 0.247 123 V C 2.518 178.664 176.094 0.086 0.000 1.048 123 V CA 0.919 63.263 62.300 0.074 0.000 1.049 123 V CB -0.531 31.331 31.823 0.066 0.000 0.672 123 V HN 0.123 nan 8.190 nan 0.000 0.457 124 L N 0.664 121.940 121.223 0.088 0.000 2.017 124 L HA -0.159 4.173 4.340 -0.013 0.000 0.208 124 L C 2.411 179.393 176.870 0.187 0.000 1.073 124 L CA 2.166 57.039 54.840 0.055 0.000 0.745 124 L CB -0.853 41.119 42.059 -0.144 0.000 0.894 124 L HN 0.247 nan 8.230 nan 0.000 0.432 125 K N -0.438 120.153 120.400 0.318 0.000 2.020 125 K HA -0.293 4.019 4.320 -0.013 0.000 0.212 125 K C 2.172 178.849 176.600 0.129 0.000 1.050 125 K CA 2.093 58.470 56.287 0.150 0.000 0.929 125 K CB -0.302 32.094 32.500 -0.173 0.000 0.714 125 K HN 0.564 nan 8.250 nan 0.000 0.443 126 E N -0.234 120.024 120.200 0.096 0.000 2.058 126 E HA -0.230 4.113 4.350 -0.013 0.000 0.194 126 E C 1.787 178.453 176.600 0.109 0.000 0.997 126 E CA 1.275 57.733 56.400 0.096 0.000 0.801 126 E CB -0.159 29.580 29.700 0.066 0.000 0.746 126 E HN 0.444 nan 8.360 nan 0.000 0.450 127 A N 0.488 123.357 122.820 0.082 0.000 1.898 127 A HA -0.116 4.196 4.320 -0.013 0.000 0.216 127 A C 2.422 180.038 177.584 0.053 0.000 1.181 127 A CA 1.387 53.414 52.037 -0.016 0.000 0.620 127 A CB -0.653 18.317 19.000 -0.049 0.000 0.819 127 A HN 0.230 nan 8.150 nan 0.000 0.442 128 V N -0.090 119.955 119.914 0.219 0.000 2.332 128 V HA -0.267 3.846 4.120 -0.013 0.000 0.248 128 V C 3.018 179.452 176.094 0.567 0.000 1.055 128 V CA 2.012 64.561 62.300 0.416 0.000 1.038 128 V CB -1.178 30.997 31.823 0.588 0.000 0.651 128 V HN 0.620 nan 8.190 nan 0.000 0.450 129 A N 0.082 123.178 122.820 0.459 0.000 1.897 129 A HA -0.153 4.159 4.320 -0.013 0.000 0.215 129 A C 2.022 179.803 177.584 0.328 0.000 1.181 129 A CA 1.914 54.161 52.037 0.349 0.000 0.620 129 A CB -0.439 18.736 19.000 0.292 0.000 0.821 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 N N -1.341 117.496 118.700 0.229 0.000 2.415 130 N HA 0.051 4.783 4.740 -0.013 0.000 0.174 130 N C 1.295 176.854 175.510 0.082 0.000 1.048 130 N CA 0.889 54.028 53.050 0.147 0.000 0.895 130 N CB 0.157 38.688 38.487 0.073 0.000 1.036 130 N HN 0.250 nan 8.380 nan 0.000 0.449 131 K N -0.466 119.914 120.400 -0.033 0.000 2.329 131 K HA 0.412 4.724 4.320 -0.013 0.000 0.198 131 K C 0.749 177.139 176.600 -0.350 0.000 1.085 131 K CA 0.470 56.593 56.287 -0.273 0.000 0.961 131 K CB 0.585 32.620 32.500 -0.773 0.000 0.971 131 K HN 0.185 nan 8.250 nan 0.000 0.502 132 G N 0.064 108.648 108.800 -0.361 0.000 2.331 132 G HA2 -0.055 3.897 3.960 -0.013 0.000 0.402 132 G HA3 -0.055 3.897 3.960 -0.013 0.000 0.402 132 G C -2.875 171.698 174.900 -0.544 0.000 1.275 132 G CA -1.206 43.280 45.100 -1.023 0.000 1.003 132 G HN -0.194 nan 8.290 nan 0.000 0.500 133 P HA 0.367 nan 4.420 nan 0.000 0.264 133 P C -0.152 177.136 177.300 -0.020 0.000 1.183 133 P CA -0.068 62.957 63.100 -0.125 0.000 0.763 133 P CB 0.937 32.588 31.700 -0.082 0.000 0.807 134 V N 3.633 123.589 119.914 0.070 0.000 2.448 134 V HA 0.223 4.335 4.120 -0.013 0.000 0.295 134 V C 0.283 176.442 176.094 0.108 0.000 1.025 134 V CA -0.430 61.938 62.300 0.114 0.000 0.859 134 V CB 1.762 33.642 31.823 0.095 0.000 0.988 134 V HN 0.436 nan 8.190 nan 0.000 0.431 135 S N 3.770 119.569 115.700 0.165 0.000 2.549 135 S HA 0.586 5.049 4.470 -0.013 0.000 0.279 135 S C -0.098 174.550 174.600 0.080 0.000 1.321 135 S CA -0.413 57.864 58.200 0.128 0.000 1.054 135 S CB 1.130 64.446 63.200 0.194 0.000 0.899 135 S HN 0.917 nan 8.310 nan 0.000 0.497 136 V N 0.203 120.128 119.914 0.018 0.000 3.188 136 V HA 0.997 5.109 4.120 -0.013 0.000 0.305 136 V C 0.023 176.104 176.094 -0.023 0.000 1.232 136 V CA -1.085 61.212 62.300 -0.006 0.000 1.043 136 V CB 1.556 33.333 31.823 -0.077 0.000 1.068 136 V HN 0.831 nan 8.190 nan 0.000 0.439 137 G N 0.451 109.252 108.800 0.001 0.000 2.371 137 G HA2 0.732 4.684 3.960 -0.013 0.000 0.326 137 G HA3 0.732 4.684 3.960 -0.013 0.000 0.326 137 G C -0.535 174.344 174.900 -0.035 0.000 1.127 137 G CA -0.208 44.883 45.100 -0.015 0.000 0.885 137 G HN 1.889 nan 8.290 nan 0.000 0.477 138 V N -0.726 119.154 119.914 -0.056 0.000 3.040 138 V HA 0.625 4.737 4.120 -0.013 0.000 0.312 138 V C -0.837 175.187 176.094 -0.117 0.000 1.115 138 V CA -1.349 60.910 62.300 -0.068 0.000 0.998 138 V CB 2.186 33.981 31.823 -0.047 0.000 1.042 138 V HN 0.551 nan 8.190 nan 0.000 0.433 139 D N 2.538 122.876 120.400 -0.103 0.000 2.359 139 D HA 0.534 5.166 4.640 -0.013 0.000 0.250 139 D C 0.636 176.793 176.300 -0.238 0.000 1.264 139 D CA 0.542 54.476 54.000 -0.109 0.000 0.911 139 D CB 1.255 42.057 40.800 0.004 0.000 1.056 139 D HN 0.978 nan 8.370 nan 0.000 0.499 140 A N 4.659 127.187 122.820 -0.486 0.000 2.500 140 A HA 0.155 4.467 4.320 -0.013 0.000 0.267 140 A C 1.106 178.286 177.584 -0.673 0.000 1.290 140 A CA -0.363 51.060 52.037 -1.023 0.000 0.928 140 A CB 0.104 18.122 19.000 -1.636 0.000 1.066 140 A HN 0.468 nan 8.150 nan 0.000 0.516 141 R N 1.242 121.482 120.500 -0.434 0.000 4.680 141 R HA 0.290 4.622 4.340 -0.013 0.000 0.222 141 R C -1.217 174.689 176.300 -0.657 0.000 1.803 141 R CA 0.133 55.992 56.100 -0.402 0.000 1.560 141 R CB -0.401 29.682 30.300 -0.362 0.000 1.412 141 R HN 0.610 nan 8.270 nan 0.000 0.815 142 H N -2.109 116.990 119.070 0.049 0.000 2.954 142 H HA 0.162 4.710 4.556 -0.013 0.000 0.361 142 H C -2.035 173.467 175.328 0.290 0.000 1.122 142 H CA -1.943 54.199 56.048 0.156 0.000 1.217 142 H CB 1.911 31.761 29.762 0.147 0.000 1.776 142 H HN -0.089 nan 8.280 nan 0.000 0.533 143 P HA -0.268 nan 4.420 nan 0.000 0.217 143 P C 1.495 179.026 177.300 0.385 0.000 1.151 143 P CA 2.297 65.638 63.100 0.400 0.000 0.849 143 P CB 0.216 32.063 31.700 0.244 0.000 0.787 144 S N -1.692 114.231 115.700 0.373 0.000 2.383 144 S HA -0.233 4.229 4.470 -0.013 0.000 0.229 144 S C 1.909 176.751 174.600 0.404 0.000 1.030 144 S CA 1.036 59.477 58.200 0.402 0.000 1.002 144 S CB -1.787 61.678 63.200 0.442 0.000 0.829 144 S HN 0.059 nan 8.310 nan 0.000 0.467 145 F N 1.806 121.849 119.950 0.154 0.000 2.051 145 F HA 0.041 4.560 4.527 -0.013 0.000 0.296 145 F C 1.928 177.681 175.800 -0.079 0.000 1.122 145 F CA 1.432 59.302 58.000 -0.216 0.000 1.201 145 F CB -0.532 38.217 39.000 -0.418 0.000 0.978 145 F HN 0.161 nan 8.300 nan 0.000 0.472 146 F N -0.318 119.805 119.950 0.288 0.000 2.120 146 F HA -0.253 4.265 4.527 -0.014 0.000 0.300 146 F C 1.887 177.753 175.800 0.109 0.000 1.095 146 F CA 0.610 58.707 58.000 0.161 0.000 1.249 146 F CB -0.712 38.325 39.000 0.061 0.000 0.995 146 F HN -0.047 nan 8.300 nan 0.000 0.480 147 L N -1.121 120.264 121.223 0.270 0.000 2.599 147 L HA -0.033 4.299 4.340 -0.013 0.000 0.230 147 L C 0.098 176.985 176.870 0.027 0.000 1.141 147 L CA 0.101 55.028 54.840 0.145 0.000 0.877 147 L CB -1.933 40.217 42.059 0.151 0.000 1.009 147 L HN 0.119 nan 8.230 nan 0.000 0.447 148 Y N 0.760 120.945 120.300 -0.193 0.000 2.721 148 Y HA -0.057 4.484 4.550 -0.014 0.000 0.329 148 Y C 1.439 177.082 175.900 -0.428 0.000 1.211 148 Y CA 0.543 58.438 58.100 -0.342 0.000 1.512 148 Y CB 0.381 38.458 38.460 -0.638 0.000 1.249 148 Y HN 0.027 nan 8.280 nan 0.000 0.549 149 R N 2.759 122.692 120.500 -0.945 0.000 2.144 149 R HA 0.227 4.559 4.340 -0.013 0.000 0.195 149 R C -0.225 175.508 176.300 -0.944 0.000 1.077 149 R CA 0.922 56.580 56.100 -0.737 0.000 1.120 149 R CB -0.274 29.802 30.300 -0.373 0.000 1.060 149 R HN 0.673 nan 8.270 nan 0.000 0.520 150 S N -1.523 113.572 115.700 -1.007 0.000 2.615 150 S HA 0.700 5.163 4.470 -0.013 0.000 0.269 150 S C -0.049 174.365 174.600 -0.311 0.000 1.161 150 S CA -0.141 57.706 58.200 -0.588 0.000 0.817 150 S CB 2.404 65.442 63.200 -0.270 0.000 1.131 150 S HN 0.610 nan 8.310 nan 0.000 0.467 151 G N -0.549 108.232 108.800 -0.031 0.000 2.566 151 G HA2 0.135 4.087 3.960 -0.013 0.000 0.599 151 G HA3 0.135 4.087 3.960 -0.013 0.000 0.599 151 G C -1.140 173.890 174.900 0.216 0.000 1.292 151 G CA -0.489 44.657 45.100 0.077 0.000 0.922 151 G HN 1.680 nan 8.290 nan 0.000 0.514 152 V N 1.100 121.115 119.914 0.168 0.000 2.385 152 V HA 0.430 4.543 4.120 -0.013 0.000 0.269 152 V C 0.235 176.499 176.094 0.283 0.000 1.043 152 V CA -0.286 62.133 62.300 0.200 0.000 0.906 152 V CB 0.906 32.825 31.823 0.160 0.000 0.995 152 V HN 0.842 nan 8.190 nan 0.000 0.467 153 Y N 6.516 126.926 120.300 0.184 0.000 2.359 153 Y HA 0.443 4.987 4.550 -0.012 0.000 0.334 153 Y C -0.828 175.203 175.900 0.217 0.000 1.058 153 Y CA -0.652 57.560 58.100 0.188 0.000 1.244 153 Y CB 0.529 38.981 38.460 -0.014 0.000 1.187 153 Y HN 0.626 nan 8.280 nan 0.000 0.510 154 Y N 5.801 125.817 120.300 -0.474 0.000 2.331 154 Y HA 0.389 4.931 4.550 -0.013 0.000 0.326 154 Y C -1.542 174.098 175.900 -0.433 0.000 1.020 154 Y CA -1.010 56.789 58.100 -0.501 0.000 1.136 154 Y CB 1.076 39.328 38.460 -0.346 0.000 1.157 154 Y HN 0.651 nan 8.280 nan 0.000 0.444 155 E N 8.669 128.405 120.200 -0.773 0.000 2.149 155 E HA 0.467 4.809 4.350 -0.013 0.000 0.255 155 E C -2.437 173.821 176.600 -0.571 0.000 0.888 155 E CA -2.963 53.081 56.400 -0.593 0.000 0.742 155 E CB 1.560 30.936 29.700 -0.539 0.000 1.164 155 E HN 0.393 nan 8.360 nan 0.000 0.422 156 P HA -0.217 nan 4.420 nan 0.000 0.216 156 P C 0.849 178.037 177.300 -0.186 0.000 1.154 156 P CA 1.746 64.689 63.100 -0.261 0.000 0.865 156 P CB 0.196 31.859 31.700 -0.063 0.000 0.789 157 S N -3.013 112.563 115.700 -0.207 0.000 2.607 157 S HA 0.001 4.463 4.470 -0.013 0.000 0.224 157 S C 0.877 175.336 174.600 -0.235 0.000 0.969 157 S CA -0.369 57.745 58.200 -0.143 0.000 0.927 157 S CB -1.517 61.659 63.200 -0.041 0.000 0.772 157 S HN 0.069 nan 8.310 nan 0.000 0.533 158 c N 3.516 121.856 118.600 -0.433 0.000 2.676 158 c HA 0.559 5.122 4.570 -0.013 0.000 0.416 158 c C 1.361 175.368 174.090 -0.138 0.000 1.299 158 c CA 0.193 56.286 56.329 -0.393 0.000 2.048 158 c CB -0.007 42.144 42.510 -0.598 0.000 2.713 158 c HN 0.755 nan 8.230 nan 0.000 0.624 159 T N 1.730 116.277 114.554 -0.012 0.000 2.927 159 T HA 0.358 4.700 4.350 -0.013 0.000 0.286 159 T C 0.292 174.995 174.700 0.006 0.000 1.040 159 T CA -0.494 61.615 62.100 0.015 0.000 1.010 159 T CB 1.270 70.173 68.868 0.058 0.000 1.177 159 T HN 0.716 nan 8.240 nan 0.000 0.546 160 Q N -0.004 119.827 119.800 0.053 0.000 2.403 160 Q HA 0.145 4.478 4.340 -0.013 0.000 0.203 160 Q C -0.239 175.824 176.000 0.105 0.000 0.932 160 Q CA 0.081 55.926 55.803 0.071 0.000 0.945 160 Q CB -0.116 28.723 28.738 0.168 0.000 1.045 160 Q HN 0.621 nan 8.270 nan 0.000 0.511 161 N N 0.797 119.563 118.700 0.110 0.000 2.458 161 N HA 0.160 4.892 4.740 -0.013 0.000 0.270 161 N C -0.650 174.900 175.510 0.067 0.000 1.102 161 N CA -0.331 52.795 53.050 0.126 0.000 0.967 161 N CB 1.404 39.948 38.487 0.096 0.000 1.078 161 N HN -0.051 nan 8.380 nan 0.000 0.471 162 V N 0.327 120.293 119.914 0.086 0.000 2.713 162 V HA 0.613 4.726 4.120 -0.013 0.000 0.307 162 V C 0.233 176.310 176.094 -0.028 0.000 1.052 162 V CA -0.668 61.647 62.300 0.026 0.000 0.967 162 V CB 1.757 33.623 31.823 0.071 0.000 1.019 162 V HN 0.972 nan 8.190 nan 0.000 0.459 163 N N -0.464 118.197 118.700 -0.064 0.000 1.938 163 N HA 0.189 4.921 4.740 -0.013 0.000 0.225 163 N C -0.452 175.030 175.510 -0.046 0.000 1.400 163 N CA -0.179 52.821 53.050 -0.085 0.000 0.772 163 N CB -0.143 38.285 38.487 -0.098 0.000 1.124 163 N HN 0.937 nan 8.380 nan 0.000 0.513 164 H N -0.015 118.942 119.070 -0.188 0.000 2.934 164 H HA 0.657 5.205 4.556 -0.014 0.000 0.340 164 H C -0.455 174.793 175.328 -0.132 0.000 1.008 164 H CA -0.652 55.280 56.048 -0.193 0.000 1.317 164 H CB 1.465 31.019 29.762 -0.347 0.000 1.670 164 H HN 0.253 nan 8.280 nan 0.000 0.516 165 G N 3.565 112.123 108.800 -0.403 0.000 2.380 165 G HA2 0.499 4.452 3.960 -0.013 0.000 0.262 165 G HA3 0.499 4.452 3.960 -0.013 0.000 0.262 165 G C -0.375 174.270 174.900 -0.424 0.000 1.243 165 G CA 0.284 45.203 45.100 -0.302 0.000 0.865 165 G HN 0.729 nan 8.290 nan 0.000 0.513 166 V N 0.797 120.576 119.914 -0.224 0.000 3.105 166 V HA 0.750 4.863 4.120 -0.013 0.000 0.311 166 V C -0.718 175.338 176.094 -0.062 0.000 1.287 166 V CA -1.390 60.814 62.300 -0.159 0.000 1.066 166 V CB 1.994 33.766 31.823 -0.084 0.000 1.105 166 V HN 0.600 nan 8.190 nan 0.000 0.462 167 L N 1.416 122.625 121.223 -0.024 0.000 2.372 167 L HA 0.578 4.910 4.340 -0.013 0.000 0.274 167 L C -0.981 175.948 176.870 0.099 0.000 0.988 167 L CA -0.711 54.151 54.840 0.036 0.000 0.833 167 L CB 1.978 44.058 42.059 0.035 0.000 1.236 167 L HN 0.695 nan 8.230 nan 0.000 0.410 168 V N 5.705 125.686 119.914 0.111 0.000 2.405 168 V HA 0.033 4.145 4.120 -0.013 0.000 0.264 168 V C 1.037 177.301 176.094 0.282 0.000 1.048 168 V CA -0.083 62.337 62.300 0.200 0.000 0.966 168 V CB 1.265 33.149 31.823 0.102 0.000 1.015 168 V HN 0.691 nan 8.190 nan 0.000 0.477 169 V N 2.239 122.375 119.914 0.369 0.000 3.578 169 V HA 0.792 4.904 4.120 -0.013 0.000 0.290 169 V C 0.710 177.103 176.094 0.499 0.000 1.376 169 V CA 0.857 63.419 62.300 0.436 0.000 1.083 169 V CB -0.178 31.894 31.823 0.414 0.000 0.911 169 V HN 0.951 nan 8.190 nan 0.000 0.433 170 G N -0.088 108.982 108.800 0.449 0.000 2.335 170 G HA2 0.529 4.481 3.960 -0.013 0.000 0.291 170 G HA3 0.529 4.481 3.960 -0.013 0.000 0.291 170 G C -1.516 173.657 174.900 0.456 0.000 1.261 170 G CA -0.089 45.199 45.100 0.313 0.000 0.871 170 G HN 1.030 nan 8.290 nan 0.000 0.491 171 Y N -2.492 117.910 120.300 0.170 0.000 2.713 171 Y HA 0.867 5.410 4.550 -0.012 0.000 0.335 171 Y C 0.170 175.883 175.900 -0.312 0.000 1.222 171 Y CA -0.559 57.505 58.100 -0.059 0.000 1.061 171 Y CB 1.083 39.394 38.460 -0.248 0.000 1.314 171 Y HN 1.944 nan 8.280 nan 0.000 0.453 172 G N 0.183 108.609 108.800 -0.623 0.000 2.348 172 G HA2 0.416 4.368 3.960 -0.013 0.000 0.296 172 G HA3 0.416 4.368 3.960 -0.013 0.000 0.296 172 G C -2.485 171.840 174.900 -0.957 0.000 1.258 172 G CA -0.523 44.157 45.100 -0.700 0.000 0.868 172 G HN 0.837 nan 8.290 nan 0.000 0.488 173 D N -0.714 119.397 120.400 -0.481 0.000 2.964 173 D HA 0.585 5.217 4.640 -0.013 0.000 0.234 173 D C -1.048 175.312 176.300 0.099 0.000 1.223 173 D CA -0.408 53.477 54.000 -0.192 0.000 0.889 173 D CB 1.870 42.595 40.800 -0.125 0.000 1.609 173 D HN 0.381 nan 8.370 nan 0.000 0.523 174 L N 4.658 126.012 121.223 0.217 0.000 2.345 174 L HA 0.476 4.808 4.340 -0.013 0.000 0.274 174 L C -0.242 176.676 176.870 0.081 0.000 0.999 174 L CA -0.441 54.499 54.840 0.166 0.000 0.849 174 L CB 0.464 42.633 42.059 0.184 0.000 1.220 174 L HN 0.711 nan 8.230 nan 0.000 0.422 175 N N 3.882 122.607 118.700 0.041 0.000 2.727 175 N HA -0.230 4.502 4.740 -0.013 0.000 0.249 175 N C 0.883 176.397 175.510 0.006 0.000 1.048 175 N CA 0.576 53.636 53.050 0.017 0.000 0.714 175 N CB -0.608 37.888 38.487 0.015 0.000 0.959 175 N HN 1.109 nan 8.380 nan 0.000 0.544 176 G N -0.909 107.890 108.800 -0.002 0.000 2.195 176 G HA2 -0.291 3.662 3.960 -0.013 0.000 0.246 176 G HA3 -0.291 3.662 3.960 -0.013 0.000 0.246 176 G C -0.074 174.812 174.900 -0.025 0.000 0.984 176 G CA 0.205 45.292 45.100 -0.021 0.000 0.633 176 G HN 0.237 nan 8.290 nan 0.000 0.525 177 K N 1.941 122.345 120.400 0.007 0.000 2.268 177 K HA 0.378 4.690 4.320 -0.013 0.000 0.276 177 K C 0.349 176.974 176.600 0.041 0.000 1.080 177 K CA -0.218 56.082 56.287 0.021 0.000 0.910 177 K CB 0.939 33.474 32.500 0.058 0.000 1.163 177 K HN 0.587 nan 8.250 nan 0.000 0.465 178 E N 2.643 122.812 120.200 -0.052 0.000 2.354 178 E HA 0.140 4.482 4.350 -0.013 0.000 0.269 178 E C -0.491 176.052 176.600 -0.095 0.000 1.036 178 E CA -0.220 56.077 56.400 -0.172 0.000 0.876 178 E CB 0.561 30.123 29.700 -0.231 0.000 1.009 178 E HN 0.382 nan 8.360 nan 0.000 0.416 179 Y N -0.639 119.573 120.300 -0.147 0.000 2.615 179 Y HA 0.559 5.102 4.550 -0.012 0.000 0.341 179 Y C -1.684 174.127 175.900 -0.150 0.000 1.089 179 Y CA -1.848 56.206 58.100 -0.076 0.000 1.049 179 Y CB 0.643 39.140 38.460 0.062 0.000 1.296 179 Y HN 0.425 nan 8.280 nan 0.000 0.470 180 W N 2.912 124.473 121.300 0.435 0.000 2.433 180 W HA 0.584 5.235 4.660 -0.014 0.000 0.315 180 W C -0.918 175.889 176.519 0.481 0.000 1.087 180 W CA -0.873 56.710 57.345 0.397 0.000 1.205 180 W CB 1.774 31.401 29.460 0.280 0.000 1.288 180 W HN 0.519 nan 8.180 nan 0.000 0.504 181 L N 5.241 126.885 121.223 0.703 0.000 2.325 181 L HA 0.442 4.775 4.340 -0.013 0.000 0.284 181 L C -0.666 176.493 176.870 0.482 0.000 1.089 181 L CA -0.211 54.938 54.840 0.515 0.000 0.836 181 L CB 0.027 42.337 42.059 0.417 0.000 1.184 181 L HN 0.200 nan 8.230 nan 0.000 0.444 182 V N 5.768 125.941 119.914 0.430 0.000 2.409 182 V HA 0.345 4.457 4.120 -0.013 0.000 0.291 182 V C 0.146 176.362 176.094 0.203 0.000 1.020 182 V CA -0.925 61.561 62.300 0.310 0.000 0.848 182 V CB 1.418 33.381 31.823 0.233 0.000 0.990 182 V HN 0.655 nan 8.190 nan 0.000 0.430 183 K N 4.872 125.287 120.400 0.025 0.000 2.316 183 K HA 0.255 4.567 4.320 -0.013 0.000 0.289 183 K C 0.084 176.502 176.600 -0.303 0.000 1.070 183 K CA -0.046 55.956 56.287 -0.476 0.000 0.928 183 K CB 0.428 32.727 32.500 -0.334 0.000 1.039 183 K HN 0.829 nan 8.250 nan 0.000 0.480 184 N N 0.817 119.303 118.700 -0.356 0.000 2.448 184 N HA 0.143 4.875 4.740 -0.013 0.000 0.274 184 N C -0.563 174.754 175.510 -0.322 0.000 1.239 184 N CA -0.587 52.290 53.050 -0.288 0.000 0.982 184 N CB 0.863 39.067 38.487 -0.471 0.000 1.199 184 N HN 0.538 nan 8.380 nan 0.000 0.576 185 S N -0.179 115.350 115.700 -0.286 0.000 2.499 185 S HA 0.190 4.652 4.470 -0.013 0.000 0.238 185 S C -0.502 173.959 174.600 -0.232 0.000 1.205 185 S CA -0.821 57.127 58.200 -0.418 0.000 1.203 185 S CB -0.453 62.350 63.200 -0.661 0.000 0.954 185 S HN 0.634 nan 8.310 nan 0.000 0.484 186 W N 2.238 123.304 121.300 -0.390 0.000 2.145 186 W HA 0.421 5.078 4.660 -0.005 0.000 0.370 186 W C 0.531 177.116 176.519 0.110 0.000 0.850 186 W CA -0.005 57.170 57.345 -0.284 0.000 2.615 186 W CB 0.382 29.676 29.460 -0.276 0.000 1.376 186 W HN 0.770 nan 8.180 nan 0.000 0.654 187 G N 1.272 110.107 108.800 0.059 0.000 2.698 187 G HA2 -0.393 3.559 3.960 -0.013 0.000 0.233 187 G HA3 -0.393 3.559 3.960 -0.013 0.000 0.233 187 G C 0.131 175.067 174.900 0.061 0.000 1.352 187 G CA 0.426 45.581 45.100 0.091 0.000 0.879 187 G HN 0.512 nan 8.290 nan 0.000 0.567 188 H N 0.149 119.276 119.070 0.095 0.000 2.470 188 H HA 0.087 4.639 4.556 -0.007 0.000 0.289 188 H C 2.424 177.838 175.328 0.144 0.000 1.033 188 H CA 1.679 57.795 56.048 0.113 0.000 1.331 188 H CB 0.038 29.837 29.762 0.063 0.000 1.414 188 H HN 0.488 nan 8.280 nan 0.000 0.545 189 N N -0.217 118.637 118.700 0.256 0.000 2.398 189 N HA 0.000 4.733 4.740 -0.013 0.000 0.188 189 N C -0.405 175.264 175.510 0.266 0.000 1.122 189 N CA -0.278 52.899 53.050 0.212 0.000 0.866 189 N CB 0.379 38.964 38.487 0.164 0.000 0.970 189 N HN 0.117 nan 8.380 nan 0.000 0.462 190 F N 1.973 122.052 119.950 0.215 0.000 2.427 190 F HA 0.383 4.902 4.527 -0.015 0.000 0.352 190 F C 1.358 177.246 175.800 0.147 0.000 1.100 190 F CA 0.070 58.199 58.000 0.216 0.000 1.191 190 F CB 0.251 39.414 39.000 0.271 0.000 1.128 190 F HN 0.140 nan 8.300 nan 0.000 0.533 191 G N 5.308 113.670 108.800 -0.731 0.000 2.614 191 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.303 191 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.303 191 G C -0.288 174.530 174.900 -0.137 0.000 1.270 191 G CA 0.473 45.279 45.100 -0.491 0.000 0.988 191 G HN 0.807 nan 8.290 nan 0.000 0.551 192 E N 1.705 121.947 120.200 0.071 0.000 2.026 192 E HA 0.395 4.737 4.350 -0.013 0.000 0.253 192 E C -0.008 176.709 176.600 0.194 0.000 1.056 192 E CA -0.074 56.378 56.400 0.086 0.000 0.927 192 E CB 0.375 30.124 29.700 0.082 0.000 1.172 192 E HN 0.409 nan 8.360 nan 0.000 0.445 193 E N 1.260 121.566 120.200 0.177 0.000 2.389 193 E HA -0.262 4.081 4.350 -0.013 0.000 0.243 193 E C 0.737 177.520 176.600 0.304 0.000 1.154 193 E CA 1.063 57.606 56.400 0.239 0.000 0.723 193 E CB -1.509 28.321 29.700 0.216 0.000 1.261 193 E HN 1.045 nan 8.360 nan 0.000 0.390 194 G N -1.501 107.474 108.800 0.291 0.000 2.175 194 G HA2 -0.345 3.607 3.960 -0.013 0.000 0.244 194 G HA3 -0.345 3.607 3.960 -0.013 0.000 0.244 194 G C -0.129 174.874 174.900 0.173 0.000 0.982 194 G CA 0.396 45.629 45.100 0.221 0.000 0.641 194 G HN 0.246 nan 8.290 nan 0.000 0.527 195 Y N -0.455 119.992 120.300 0.245 0.000 2.487 195 Y HA 0.782 5.323 4.550 -0.015 0.000 0.337 195 Y C 0.386 176.435 175.900 0.248 0.000 1.076 195 Y CA -1.106 57.124 58.100 0.217 0.000 1.115 195 Y CB 1.763 40.305 38.460 0.137 0.000 1.235 195 Y HN 0.243 nan 8.280 nan 0.000 0.468 196 I N 2.531 123.278 120.570 0.296 0.000 2.499 196 I HA 0.487 4.650 4.170 -0.013 0.000 0.288 196 I C -1.102 175.046 176.117 0.053 0.000 1.048 196 I CA -0.832 60.441 61.300 -0.045 0.000 1.062 196 I CB 1.002 38.715 38.000 -0.479 0.000 1.238 196 I HN 0.589 nan 8.210 nan 0.000 0.426 197 R N 8.146 128.670 120.500 0.039 0.000 2.202 197 R HA 0.540 4.872 4.340 -0.013 0.000 0.334 197 R C -1.032 175.384 176.300 0.194 0.000 1.036 197 R CA -0.309 55.840 56.100 0.082 0.000 0.878 197 R CB 1.130 31.259 30.300 -0.285 0.000 1.067 197 R HN 0.588 nan 8.270 nan 0.000 0.457 198 M N 1.946 121.766 119.600 0.367 0.000 2.383 198 M HA 0.350 4.822 4.480 -0.013 0.000 0.325 198 M C 0.085 176.673 176.300 0.480 0.000 1.092 198 M CA -0.887 54.687 55.300 0.457 0.000 0.961 198 M CB 2.193 35.094 32.600 0.502 0.000 1.672 198 M HN 0.617 nan 8.290 nan 0.000 0.438 199 A N 3.174 126.215 122.820 0.368 0.000 2.591 199 A HA 0.054 4.366 4.320 -0.013 0.000 0.244 199 A C -0.002 177.750 177.584 0.279 0.000 1.031 199 A CA 0.698 52.867 52.037 0.221 0.000 0.767 199 A CB -0.063 18.956 19.000 0.031 0.000 0.942 199 A HN 0.902 nan 8.150 nan 0.000 0.514 200 R N 2.566 123.094 120.500 0.046 0.000 2.589 200 R HA 0.385 4.718 4.340 -0.013 0.000 0.293 200 R C -0.217 176.048 176.300 -0.059 0.000 0.963 200 R CA -0.527 55.488 56.100 -0.141 0.000 0.905 200 R CB 0.518 30.337 30.300 -0.802 0.000 1.144 200 R HN 0.856 nan 8.270 nan 0.000 0.459 201 N N 2.557 121.285 118.700 0.046 0.000 2.754 201 N HA -0.155 4.578 4.740 -0.013 0.000 0.248 201 N C -1.232 174.310 175.510 0.054 0.000 1.093 201 N CA 0.878 53.950 53.050 0.036 0.000 0.699 201 N CB -0.466 37.989 38.487 -0.053 0.000 1.016 201 N HN 0.657 nan 8.380 nan 0.000 0.552 202 K N 0.032 120.507 120.400 0.124 0.000 3.237 202 K HA 0.331 4.643 4.320 -0.013 0.000 0.197 202 K C 0.878 177.602 176.600 0.208 0.000 1.133 202 K CA 0.318 56.683 56.287 0.130 0.000 0.944 202 K CB 0.202 32.767 32.500 0.107 0.000 0.952 202 K HN 0.394 nan 8.250 nan 0.000 0.515 203 G N 2.507 111.406 108.800 0.165 0.000 2.182 203 G HA2 -0.311 3.642 3.960 -0.013 0.000 0.248 203 G HA3 -0.311 3.642 3.960 -0.013 0.000 0.248 203 G C 0.137 175.142 174.900 0.175 0.000 1.042 203 G CA 0.371 45.566 45.100 0.159 0.000 0.775 203 G HN 0.578 nan 8.290 nan 0.000 0.501 204 N N -0.582 118.233 118.700 0.191 0.000 2.708 204 N HA -0.227 4.506 4.740 -0.013 0.000 0.255 204 N C 0.065 175.678 175.510 0.171 0.000 1.046 204 N CA 1.392 54.538 53.050 0.160 0.000 0.715 204 N CB -1.841 36.702 38.487 0.094 0.000 0.895 204 N HN 0.972 nan 8.380 nan 0.000 0.545 205 H N 0.873 120.037 119.070 0.158 0.000 3.004 205 H HA 0.139 4.688 4.556 -0.013 0.000 0.316 205 H C 0.950 176.347 175.328 0.114 0.000 1.014 205 H CA 1.497 57.629 56.048 0.139 0.000 1.454 205 H CB 0.252 30.139 29.762 0.208 0.000 1.472 205 H HN 0.611 nan 8.280 nan 0.000 0.571 206 c N 3.128 121.456 118.600 -0.452 0.000 4.265 206 c HA -0.206 4.356 4.570 -0.013 0.000 0.287 206 c C 1.572 175.610 174.090 -0.086 0.000 1.451 206 c CA 1.049 57.225 56.329 -0.255 0.000 1.966 206 c CB -2.379 40.032 42.510 -0.165 0.000 1.302 206 c HN 1.264 nan 8.230 nan 0.000 0.794 207 G N -0.434 108.329 108.800 -0.062 0.000 2.221 207 G HA2 -0.316 3.637 3.960 -0.013 0.000 0.265 207 G HA3 -0.316 3.637 3.960 -0.013 0.000 0.265 207 G C 0.491 175.317 174.900 -0.122 0.000 1.041 207 G CA 0.542 45.585 45.100 -0.095 0.000 0.807 207 G HN 1.056 nan 8.290 nan 0.000 0.502 208 I N -0.005 120.521 120.570 -0.073 0.000 2.264 208 I HA 0.081 4.243 4.170 -0.013 0.000 0.248 208 I C 2.455 178.425 176.117 -0.245 0.000 1.111 208 I CA 2.688 63.908 61.300 -0.133 0.000 1.382 208 I CB 0.064 37.998 38.000 -0.109 0.000 1.060 208 I HN 0.506 nan 8.210 nan 0.000 0.418 209 A N -1.376 121.303 122.820 -0.236 0.000 2.379 209 A HA 0.205 4.517 4.320 -0.013 0.000 0.236 209 A C 2.078 179.423 177.584 -0.399 0.000 1.272 209 A CA 0.476 52.354 52.037 -0.264 0.000 0.886 209 A CB -0.423 18.484 19.000 -0.155 0.000 0.962 209 A HN 0.365 nan 8.150 nan 0.000 0.504 210 S N -0.352 115.002 115.700 -0.577 0.000 2.356 210 S HA 0.020 4.482 4.470 -0.013 0.000 0.223 210 S C -0.007 173.876 174.600 -1.195 0.000 1.032 210 S CA 1.182 58.638 58.200 -1.240 0.000 1.005 210 S CB -0.240 62.347 63.200 -1.022 0.000 0.867 210 S HN 0.549 nan 8.310 nan 0.000 0.449 211 F N 1.398 121.215 119.950 -0.222 0.000 2.710 211 F HA 0.412 4.931 4.527 -0.013 0.000 0.345 211 F C -2.953 172.830 175.800 -0.028 0.000 1.362 211 F CA -2.325 55.637 58.000 -0.063 0.000 1.175 211 F CB 1.145 40.142 39.000 -0.005 0.000 1.561 211 F HN -0.050 nan 8.300 nan 0.000 0.593 212 P HA 0.511 nan 4.420 nan 0.000 0.286 212 P C -0.640 176.766 177.300 0.176 0.000 1.261 212 P CA -0.476 62.674 63.100 0.084 0.000 0.821 212 P CB 1.899 33.605 31.700 0.011 0.000 1.013 213 S N 1.159 116.998 115.700 0.230 0.000 2.537 213 S HA 0.764 5.227 4.470 -0.013 0.000 0.271 213 S C -1.575 173.235 174.600 0.349 0.000 1.148 213 S CA -0.808 57.566 58.200 0.291 0.000 0.868 213 S CB 0.964 64.380 63.200 0.360 0.000 1.115 213 S HN 0.499 nan 8.310 nan 0.000 0.461 214 Y N -0.736 119.652 120.300 0.146 0.000 2.492 214 Y HA 0.912 5.454 4.550 -0.013 0.000 0.346 214 Y C -3.352 172.401 175.900 -0.244 0.000 0.997 214 Y CA -2.601 55.476 58.100 -0.038 0.000 1.025 214 Y CB 1.572 40.009 38.460 -0.039 0.000 1.263 214 Y HN 0.557 nan 8.280 nan 0.000 0.454 215 P HA 0.454 nan 4.420 nan 0.000 0.283 215 P C -1.287 175.904 177.300 -0.181 0.000 1.278 215 P CA -0.413 62.332 63.100 -0.592 0.000 0.834 215 P CB 2.261 33.368 31.700 -0.988 0.000 1.150 216 E N -0.282 119.834 120.200 -0.141 0.000 2.367 216 E HA 0.552 4.895 4.350 -0.013 0.000 0.273 216 E C -0.852 175.715 176.600 -0.054 0.000 0.903 216 E CA -0.736 55.635 56.400 -0.048 0.000 0.764 216 E CB 1.985 31.687 29.700 0.004 0.000 1.252 216 E HN 0.330 nan 8.360 nan 0.000 0.446 217 I N 2.454 123.004 120.570 -0.033 0.000 2.405 217 I HA 0.335 4.497 4.170 -0.013 0.000 0.280 217 I C 0.243 176.354 176.117 -0.010 0.000 1.027 217 I CA -0.546 60.740 61.300 -0.022 0.000 1.161 217 I CB 0.761 38.751 38.000 -0.017 0.000 1.300 217 I HN 0.328 nan 8.210 nan 0.000 0.463 218 L N 4.232 125.450 121.223 -0.009 0.000 2.453 218 L HA 0.865 5.197 4.340 -0.013 0.000 0.261 218 L C 1.096 177.966 176.870 0.000 0.000 1.179 218 L CA -0.474 54.364 54.840 -0.003 0.000 0.813 218 L CB 0.332 42.388 42.059 -0.005 0.000 1.110 218 L HN 0.811 nan 8.230 nan 0.000 0.466 219 A N 0.000 122.822 122.820 0.003 0.000 2.254 219 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 219 A CA 0.000 52.040 52.037 0.005 0.000 0.836 219 A CB 0.000 19.004 19.000 0.007 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486