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 2hvd_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIG LWFHPEELVD YTSCAQNWIY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.097 177.584 -0.811 0.000 1.274 2 A CA 0.000 51.457 52.037 -0.967 0.000 0.836 2 A CB 0.000 18.727 19.000 -0.455 0.000 0.831 3 N N -1.478 116.863 118.700 -0.598 0.000 5.360 3 N HA 0.064 4.804 4.740 0.000 0.000 0.154 3 N C -0.306 175.124 175.510 -0.134 0.000 1.009 3 N CA 0.094 52.993 53.050 -0.251 0.000 1.167 3 N CB 0.825 39.222 38.487 -0.150 0.000 1.517 3 N HN 1.511 nan 8.380 nan 0.000 0.911 4 C N 1.330 120.580 119.300 -0.083 0.000 2.559 4 C HA 0.296 4.756 4.460 0.000 0.000 0.300 4 C C 0.972 175.949 174.990 -0.022 0.000 1.288 4 C CA -0.499 58.490 59.018 -0.048 0.000 1.699 4 C CB -1.963 25.747 27.740 -0.050 0.000 1.819 4 C HN 0.639 nan 8.230 nan 0.000 0.600 5 E N 2.104 122.298 120.200 -0.011 0.000 2.465 5 E HA 0.135 4.485 4.350 0.000 0.000 0.260 5 E C -0.049 176.550 176.600 -0.002 0.000 0.980 5 E CA 0.473 56.872 56.400 -0.001 0.000 0.927 5 E CB 0.485 30.190 29.700 0.008 0.000 0.934 5 E HN 0.634 nan 8.360 nan 0.000 0.459 6 R N 2.583 123.081 120.500 -0.003 0.000 2.732 6 R HA 0.452 4.792 4.340 0.000 0.000 0.278 6 R C -0.490 175.817 176.300 0.012 0.000 0.976 6 R CA -0.760 55.339 56.100 -0.002 0.000 0.963 6 R CB 2.211 32.504 30.300 -0.012 0.000 1.150 6 R HN 0.432 nan 8.270 nan 0.000 0.478 7 T N 0.713 115.281 114.554 0.023 0.000 2.901 7 T HA 0.498 4.848 4.350 0.000 0.000 0.293 7 T C -1.774 172.995 174.700 0.114 0.000 1.084 7 T CA -0.577 61.559 62.100 0.059 0.000 1.008 7 T CB 0.991 69.865 68.868 0.010 0.000 1.170 7 T HN 0.363 nan 8.240 nan 0.000 0.509 8 F N 4.764 124.714 119.950 -0.000 0.000 2.411 8 F HA 0.701 5.228 4.527 0.000 0.000 0.352 8 F C -1.133 174.654 175.800 -0.022 0.000 1.123 8 F CA -1.197 56.806 58.000 0.005 0.000 1.044 8 F CB 0.554 39.591 39.000 0.061 0.000 1.135 8 F HN 0.288 nan 8.300 nan 0.000 0.461 9 I N 5.997 126.143 120.570 -0.706 0.000 2.436 9 I HA 0.541 4.711 4.170 0.000 0.000 0.289 9 I C -0.453 175.131 176.117 -0.888 0.000 1.010 9 I CA -0.783 60.145 61.300 -0.622 0.000 1.098 9 I CB 1.163 38.904 38.000 -0.431 0.000 1.266 9 I HN 0.739 nan 8.210 nan 0.000 0.434 10 A N 7.539 129.951 122.820 -0.680 0.000 2.343 10 A HA 0.789 5.109 4.320 0.000 0.000 0.316 10 A C -0.498 176.968 177.584 -0.197 0.000 1.104 10 A CA -0.541 51.173 52.037 -0.539 0.000 0.768 10 A CB 0.965 19.597 19.000 -0.613 0.000 1.213 10 A HN 0.636 nan 8.150 nan 0.000 0.456 11 I N 2.830 123.325 120.570 -0.124 0.000 2.352 11 I HA 0.164 4.334 4.170 0.000 0.000 0.290 11 I C 0.479 176.600 176.117 0.006 0.000 1.036 11 I CA -0.186 61.103 61.300 -0.018 0.000 1.336 11 I CB 1.096 39.102 38.000 0.010 0.000 1.407 11 I HN 0.640 nan 8.210 nan 0.000 0.497 12 K N 7.177 127.605 120.400 0.047 0.000 2.138 12 K HA 0.193 4.513 4.320 0.000 0.000 0.251 12 K C -1.627 174.979 176.600 0.010 0.000 1.015 12 K CA -1.280 55.022 56.287 0.025 0.000 0.917 12 K CB 0.303 32.881 32.500 0.130 0.000 1.021 12 K HN 0.235 nan 8.250 nan 0.000 0.485 13 P HA -0.207 nan 4.420 nan 0.000 0.218 13 P C 0.439 177.776 177.300 0.061 0.000 1.148 13 P CA 1.316 64.392 63.100 -0.040 0.000 0.822 13 P CB 0.073 31.684 31.700 -0.148 0.000 0.784 14 D N -0.723 119.768 120.400 0.152 0.000 2.144 14 D HA -0.114 4.526 4.640 0.000 0.000 0.199 14 D C 2.226 178.596 176.300 0.116 0.000 0.984 14 D CA 1.714 55.824 54.000 0.183 0.000 0.834 14 D CB -1.611 39.351 40.800 0.270 0.000 0.955 14 D HN 0.149 nan 8.370 nan 0.000 0.465 15 G N 0.848 109.713 108.800 0.109 0.000 2.418 15 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 15 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 15 G C 1.902 176.826 174.900 0.040 0.000 1.158 15 G CA 1.210 46.349 45.100 0.065 0.000 0.771 15 G HN 0.308 nan 8.290 nan 0.000 0.545 16 V N 0.298 120.251 119.914 0.065 0.000 2.307 16 V HA -0.168 3.952 4.120 0.000 0.000 0.245 16 V C 2.950 179.079 176.094 0.058 0.000 1.045 16 V CA 1.747 64.094 62.300 0.078 0.000 1.024 16 V CB -0.427 31.495 31.823 0.165 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.449 17 Q N 0.167 120.005 119.800 0.064 0.000 2.124 17 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 17 Q C 2.217 178.239 176.000 0.036 0.000 0.977 17 Q CA 1.407 57.242 55.803 0.054 0.000 0.850 17 Q CB -0.257 28.519 28.738 0.063 0.000 0.901 17 Q HN 0.593 nan 8.270 nan 0.000 0.429 18 R N -0.643 119.876 120.500 0.032 0.000 2.320 18 R HA 0.124 4.464 4.340 0.000 0.000 0.211 18 R C 0.810 177.098 176.300 -0.021 0.000 0.931 18 R CA 0.476 56.584 56.100 0.013 0.000 1.071 18 R CB 0.201 30.516 30.300 0.025 0.000 1.025 18 R HN 0.302 nan 8.270 nan 0.000 0.495 19 G N 1.261 110.045 108.800 -0.026 0.000 2.198 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 19 G C 0.367 175.206 174.900 -0.101 0.000 1.042 19 G CA -0.104 44.965 45.100 -0.052 0.000 0.791 19 G HN 0.340 nan 8.290 nan 0.000 0.502 20 L N -0.319 120.834 121.223 -0.117 0.000 2.628 20 L HA 0.168 4.508 4.340 0.000 0.000 0.229 20 L C 2.491 179.276 176.870 -0.143 0.000 1.137 20 L CA -0.195 54.518 54.840 -0.212 0.000 0.909 20 L CB 0.256 42.160 42.059 -0.258 0.000 1.137 20 L HN 0.216 nan 8.230 nan 0.000 0.470 21 V N 0.597 120.461 119.914 -0.082 0.000 2.261 21 V HA -0.209 3.912 4.120 0.000 0.000 0.246 21 V C 2.588 178.665 176.094 -0.029 0.000 1.047 21 V CA 2.345 64.617 62.300 -0.046 0.000 1.015 21 V CB -0.961 30.825 31.823 -0.061 0.000 0.642 21 V HN 0.584 nan 8.190 nan 0.000 0.446 22 G N -0.535 108.239 108.800 -0.043 0.000 2.418 22 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 22 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 22 G C 1.496 176.396 174.900 0.001 0.000 1.158 22 G CA 1.044 46.137 45.100 -0.012 0.000 0.771 22 G HN 0.542 nan 8.290 nan 0.000 0.545 23 E N 0.658 120.825 120.200 -0.056 0.000 2.085 23 E HA -0.095 4.255 4.350 0.000 0.000 0.194 23 E C 2.373 178.983 176.600 0.016 0.000 0.994 23 E CA 0.928 57.293 56.400 -0.058 0.000 0.801 23 E CB -0.365 29.192 29.700 -0.238 0.000 0.743 23 E HN 0.519 nan 8.360 nan 0.000 0.453 24 I N 0.006 120.584 120.570 0.013 0.000 2.202 24 I HA -0.238 3.932 4.170 0.000 0.000 0.242 24 I C 2.313 178.551 176.117 0.202 0.000 1.091 24 I CA 1.016 62.389 61.300 0.121 0.000 1.368 24 I CB -0.241 37.810 38.000 0.085 0.000 1.058 24 I HN 0.157 nan 8.210 nan 0.000 0.410 25 I N 0.724 121.395 120.570 0.169 0.000 2.208 25 I HA -0.347 3.823 4.170 0.000 0.000 0.245 25 I C 2.638 178.894 176.117 0.232 0.000 1.097 25 I CA 1.458 62.923 61.300 0.274 0.000 1.363 25 I CB -0.416 37.746 38.000 0.269 0.000 1.051 25 I HN 0.214 nan 8.210 nan 0.000 0.413 26 K N 1.214 121.703 120.400 0.148 0.000 2.074 26 K HA -0.223 4.097 4.320 0.000 0.000 0.209 26 K C 2.312 178.947 176.600 0.058 0.000 1.048 26 K CA 1.537 57.885 56.287 0.101 0.000 0.926 26 K CB -0.070 32.469 32.500 0.066 0.000 0.713 26 K HN 0.224 nan 8.250 nan 0.000 0.444 27 R N -0.657 119.875 120.500 0.054 0.000 2.105 27 R HA -0.131 4.209 4.340 0.000 0.000 0.239 27 R C 2.290 178.463 176.300 -0.213 0.000 1.135 27 R CA 1.734 57.801 56.100 -0.056 0.000 0.967 27 R CB -0.331 29.946 30.300 -0.039 0.000 0.861 27 R HN 0.220 nan 8.270 nan 0.000 0.442 28 F N 0.922 120.685 119.950 -0.312 0.000 2.163 28 F HA -0.073 4.455 4.527 0.000 0.000 0.297 28 F C 2.311 177.882 175.800 -0.383 0.000 1.094 28 F CA 1.130 58.785 58.000 -0.574 0.000 1.290 28 F CB -0.202 37.839 39.000 -1.598 0.000 1.017 28 F HN 0.014 nan 8.300 nan 0.000 0.483 29 E N 0.124 120.323 120.200 -0.000 0.000 2.051 29 E HA -0.280 4.070 4.350 0.000 0.000 0.192 29 E C 2.259 178.882 176.600 0.040 0.000 0.991 29 E CA 1.465 57.966 56.400 0.168 0.000 0.799 29 E CB -0.376 29.466 29.700 0.237 0.000 0.748 29 E HN 0.562 nan 8.360 nan 0.000 0.449 30 Q N 1.138 120.926 119.800 -0.019 0.000 2.226 30 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 30 Q C 1.899 177.816 176.000 -0.138 0.000 0.975 30 Q CA 1.471 57.238 55.803 -0.059 0.000 0.866 30 Q CB -0.132 28.574 28.738 -0.053 0.000 0.915 30 Q HN -0.063 nan 8.270 nan 0.000 0.440 31 K N 0.472 120.737 120.400 -0.226 0.000 2.211 31 K HA -0.029 4.291 4.320 0.000 0.000 0.203 31 K C 1.116 177.437 176.600 -0.465 0.000 1.050 31 K CA 1.595 57.651 56.287 -0.385 0.000 0.945 31 K CB -0.226 31.945 32.500 -0.549 0.000 0.732 31 K HN 0.511 nan 8.250 nan 0.000 0.451 32 G N -1.589 107.022 108.800 -0.315 0.000 2.192 32 G HA2 -0.179 3.781 3.960 0.000 0.000 0.193 32 G HA3 -0.179 3.781 3.960 0.000 0.000 0.193 32 G C -0.219 174.626 174.900 -0.092 0.000 0.999 32 G CA -0.164 44.800 45.100 -0.226 0.000 0.659 32 G HN 0.114 nan 8.290 nan 0.000 0.503 33 F N 1.443 121.462 119.950 0.114 0.000 2.518 33 F HA 0.530 5.057 4.527 0.000 0.000 0.359 33 F C 1.214 177.306 175.800 0.488 0.000 1.118 33 F CA -0.654 57.517 58.000 0.285 0.000 1.287 33 F CB 0.637 39.807 39.000 0.285 0.000 1.132 33 F HN 0.118 nan 8.300 nan 0.000 0.587 34 R N 3.642 124.514 120.500 0.620 0.000 2.254 34 R HA 0.330 4.670 4.340 0.000 0.000 0.318 34 R C -0.730 175.707 176.300 0.229 0.000 1.031 34 R CA -0.637 55.674 56.100 0.352 0.000 0.905 34 R CB 0.484 30.815 30.300 0.051 0.000 1.050 34 R HN 0.730 nan 8.270 nan 0.000 0.456 35 L N 5.827 127.031 121.223 -0.031 0.000 2.410 35 L HA 0.033 4.373 4.340 0.000 0.000 0.273 35 L C 0.329 177.055 176.870 -0.240 0.000 1.144 35 L CA 0.012 54.462 54.840 -0.650 0.000 0.863 35 L CB 1.316 43.014 42.059 -0.602 0.000 1.140 35 L HN 0.712 nan 8.230 nan 0.000 0.463 36 V N 3.988 123.688 119.914 -0.357 0.000 2.911 36 V HA 0.293 4.413 4.120 0.000 0.000 0.237 36 V C 0.794 176.756 176.094 -0.221 0.000 1.156 36 V CA 0.670 62.853 62.300 -0.195 0.000 1.180 36 V CB 0.866 32.561 31.823 -0.214 0.000 0.932 36 V HN 0.840 nan 8.190 nan 0.000 0.483 37 G N 0.163 108.732 108.800 -0.385 0.000 2.620 37 G HA2 0.639 4.600 3.960 0.000 0.000 0.301 37 G HA3 0.639 4.600 3.960 0.000 0.000 0.301 37 G C -2.203 172.636 174.900 -0.102 0.000 1.347 37 G CA -0.369 44.539 45.100 -0.321 0.000 0.971 37 G HN 0.060 nan 8.290 nan 0.000 0.488 38 L N 1.367 122.710 121.223 0.200 0.000 2.596 38 L HA 0.691 5.031 4.340 0.000 0.000 0.265 38 L C -0.645 176.366 176.870 0.234 0.000 0.962 38 L CA -0.678 54.267 54.840 0.176 0.000 0.891 38 L CB 1.537 43.600 42.059 0.007 0.000 1.248 38 L HN 0.802 nan 8.230 nan 0.000 0.410 39 K N 3.081 123.612 120.400 0.218 0.000 2.480 39 K HA 0.729 5.049 4.320 0.000 0.000 0.258 39 K C -1.654 175.064 176.600 0.197 0.000 0.990 39 K CA -0.775 55.593 56.287 0.136 0.000 0.857 39 K CB 2.336 34.837 32.500 0.001 0.000 1.384 39 K HN 0.243 nan 8.250 nan 0.000 0.446 40 F N 3.449 123.399 119.950 0.000 0.000 2.493 40 F HA 0.587 5.114 4.527 0.000 0.000 0.329 40 F C -1.149 174.651 175.800 -0.000 0.000 1.126 40 F CA -0.836 57.164 58.000 0.000 0.000 0.937 40 F CB 1.653 40.651 39.000 -0.003 0.000 1.146 40 F HN 0.713 nan 8.300 nan 0.000 0.442 41 M N 3.891 123.270 119.600 -0.369 0.000 2.471 41 M HA 0.429 4.909 4.480 0.000 0.000 0.284 41 M C -1.833 174.268 176.300 -0.332 0.000 1.203 41 M CA -0.947 54.180 55.300 -0.288 0.000 0.915 41 M CB 2.325 34.870 32.600 -0.090 0.000 1.734 41 M HN 0.552 nan 8.290 nan 0.000 0.485 42 Q N 1.869 121.494 119.800 -0.291 0.000 2.337 42 Q HA 0.660 5.000 4.340 0.000 0.000 0.255 42 Q C -0.622 175.264 176.000 -0.190 0.000 0.997 42 Q CA -0.167 55.476 55.803 -0.267 0.000 0.925 42 Q CB 1.479 30.044 28.738 -0.289 0.000 1.212 42 Q HN 0.758 nan 8.270 nan 0.000 0.436 43 A N 3.027 125.770 122.820 -0.127 0.000 2.366 43 A HA 0.395 4.715 4.320 0.000 0.000 0.272 43 A C 0.103 177.690 177.584 0.005 0.000 1.135 43 A CA -0.459 51.519 52.037 -0.099 0.000 0.804 43 A CB 0.470 19.455 19.000 -0.024 0.000 1.064 43 A HN 0.821 nan 8.150 nan 0.000 0.499 44 S N 2.024 117.705 115.700 -0.033 0.000 2.585 44 S HA 0.117 4.587 4.470 0.000 0.000 0.273 44 S C 0.684 175.293 174.600 0.015 0.000 1.339 44 S CA 0.232 58.480 58.200 0.081 0.000 1.028 44 S CB 0.574 63.752 63.200 -0.036 0.000 0.906 44 S HN 0.721 nan 8.310 nan 0.000 0.528 45 E N 1.156 121.278 120.200 -0.131 0.000 2.070 45 E HA -0.211 4.139 4.350 0.000 0.000 0.197 45 E C 1.271 177.813 176.600 -0.097 0.000 1.004 45 E CA 1.733 58.011 56.400 -0.204 0.000 0.805 45 E CB -0.193 29.320 29.700 -0.311 0.000 0.744 45 E HN 0.694 nan 8.360 nan 0.000 0.451 46 D N 0.547 120.892 120.400 -0.093 0.000 2.106 46 D HA -0.175 4.465 4.640 0.000 0.000 0.191 46 D C 1.955 178.200 176.300 -0.093 0.000 0.997 46 D CA 0.772 54.728 54.000 -0.073 0.000 0.834 46 D CB -0.349 40.403 40.800 -0.079 0.000 0.956 46 D HN 0.057 nan 8.370 nan 0.000 0.448 47 L N 0.681 121.802 121.223 -0.169 0.000 2.012 47 L HA -0.128 4.212 4.340 0.000 0.000 0.210 47 L C 2.175 178.919 176.870 -0.210 0.000 1.073 47 L CA 1.533 56.191 54.840 -0.304 0.000 0.748 47 L CB -0.742 40.993 42.059 -0.540 0.000 0.891 47 L HN 0.051 nan 8.230 nan 0.000 0.431 48 L N -0.910 120.249 121.223 -0.106 0.000 2.141 48 L HA -0.186 4.154 4.340 0.000 0.000 0.209 48 L C 2.550 179.539 176.870 0.197 0.000 1.094 48 L CA 1.224 56.117 54.840 0.088 0.000 0.763 48 L CB -0.581 41.547 42.059 0.115 0.000 0.908 48 L HN 0.261 nan 8.230 nan 0.000 0.437 49 K N -0.000 120.475 120.400 0.125 0.000 2.031 49 K HA -0.204 4.116 4.320 0.000 0.000 0.205 49 K C 2.096 178.830 176.600 0.223 0.000 1.049 49 K CA 1.323 57.758 56.287 0.247 0.000 0.939 49 K CB -0.061 32.555 32.500 0.193 0.000 0.717 49 K HN 0.041 nan 8.250 nan 0.000 0.438 50 E N 0.476 120.733 120.200 0.095 0.000 2.153 50 E HA -0.229 4.121 4.350 0.000 0.000 0.194 50 E C 1.792 178.430 176.600 0.063 0.000 0.988 50 E CA 1.571 57.998 56.400 0.046 0.000 0.811 50 E CB -0.101 29.581 29.700 -0.030 0.000 0.746 50 E HN 0.366 nan 8.360 nan 0.000 0.466 51 H N -1.413 117.643 119.070 -0.023 0.000 2.307 51 H HA -0.060 4.496 4.556 0.000 0.000 0.303 51 H C 0.544 175.847 175.328 -0.042 0.000 1.073 51 H CA 1.720 57.733 56.048 -0.058 0.000 1.338 51 H CB -0.205 29.514 29.762 -0.071 0.000 1.389 51 H HN 0.186 nan 8.280 nan 0.000 0.503 52 Y N 0.255 120.672 120.300 0.195 0.000 2.676 52 Y HA 0.126 4.676 4.550 0.000 0.000 0.331 52 Y C 1.716 177.776 175.900 0.267 0.000 1.128 52 Y CA 0.031 58.254 58.100 0.204 0.000 1.360 52 Y CB -0.018 38.623 38.460 0.302 0.000 1.176 52 Y HN 0.169 nan 8.280 nan 0.000 0.518 53 V N 0.116 120.176 119.914 0.243 0.000 2.427 53 V HA -0.220 3.900 4.120 0.000 0.000 0.248 53 V C 1.372 177.491 176.094 0.041 0.000 1.051 53 V CA 2.097 64.478 62.300 0.135 0.000 1.048 53 V CB 0.013 31.871 31.823 0.059 0.000 0.666 53 V HN 0.336 nan 8.190 nan 0.000 0.456 54 D N 0.122 120.558 120.400 0.060 0.000 2.392 54 D HA -0.002 4.638 4.640 0.000 0.000 0.228 54 D C 0.973 177.297 176.300 0.040 0.000 1.003 54 D CA 0.838 54.859 54.000 0.035 0.000 0.917 54 D CB -0.052 40.778 40.800 0.049 0.000 0.890 54 D HN 0.446 nan 8.370 nan 0.000 0.532 55 L N -0.273 120.988 121.223 0.064 0.000 3.288 55 L HA 0.223 4.563 4.340 0.000 0.000 0.293 55 L C 1.700 178.459 176.870 -0.185 0.000 1.294 55 L CA -0.201 54.656 54.840 0.028 0.000 1.006 55 L CB 0.623 42.799 42.059 0.194 0.000 1.407 55 L HN -0.246 nan 8.230 nan 0.000 0.592 56 K N 1.021 121.159 120.400 -0.436 0.000 2.217 56 K HA -0.139 4.181 4.320 0.000 0.000 0.202 56 K C 1.569 177.826 176.600 -0.571 0.000 1.051 56 K CA 1.452 57.153 56.287 -0.978 0.000 0.952 56 K CB 0.264 32.309 32.500 -0.760 0.000 0.736 56 K HN 0.423 nan 8.250 nan 0.000 0.453 57 D N 0.244 120.453 120.400 -0.319 0.000 2.378 57 D HA -0.111 4.529 4.640 0.000 0.000 0.227 57 D C 0.088 176.277 176.300 -0.185 0.000 1.012 57 D CA 0.509 54.386 54.000 -0.206 0.000 0.905 57 D CB 0.024 40.748 40.800 -0.128 0.000 0.895 57 D HN 0.070 nan 8.370 nan 0.000 0.532 58 R N 0.669 121.008 120.500 -0.268 0.000 2.598 58 R HA 0.318 4.658 4.340 0.000 0.000 0.279 58 R C -1.789 174.340 176.300 -0.285 0.000 0.984 58 R CA -1.622 54.286 56.100 -0.321 0.000 0.999 58 R CB 0.815 30.717 30.300 -0.663 0.000 1.114 58 R HN -0.037 nan 8.270 nan 0.000 0.493 59 P HA 0.023 nan 4.420 nan 0.000 0.255 59 P C -0.049 177.311 177.300 0.099 0.000 1.357 59 P CA 0.519 63.621 63.100 0.004 0.000 0.839 59 P CB -0.042 31.700 31.700 0.070 0.000 1.356 60 F N -5.098 114.898 119.950 0.076 0.000 2.746 60 F HA 0.377 4.904 4.527 0.000 0.000 0.320 60 F C 1.540 177.380 175.800 0.067 0.000 1.097 60 F CA -0.953 57.076 58.000 0.048 0.000 1.195 60 F CB -0.938 38.068 39.000 0.011 0.000 1.056 60 F HN -0.280 nan 8.300 nan 0.000 0.562 61 F N 2.329 122.063 119.950 -0.360 0.000 2.134 61 F HA -0.010 4.517 4.527 0.000 0.000 0.299 61 F C 2.304 178.076 175.800 -0.046 0.000 1.097 61 F CA 1.736 59.604 58.000 -0.220 0.000 1.264 61 F CB -0.455 38.392 39.000 -0.255 0.000 1.001 61 F HN 0.062 nan 8.300 nan 0.000 0.479 62 A N 0.451 123.319 122.820 0.081 0.000 1.845 62 A HA -0.087 4.233 4.320 0.000 0.000 0.215 62 A C 2.476 180.031 177.584 -0.048 0.000 1.195 62 A CA 1.782 53.828 52.037 0.017 0.000 0.616 62 A CB -1.847 17.203 19.000 0.084 0.000 0.832 62 A HN 0.497 nan 8.150 nan 0.000 0.443 63 G N -0.621 108.190 108.800 0.017 0.000 2.448 63 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 63 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 63 G C 1.442 176.376 174.900 0.057 0.000 1.127 63 G CA 1.162 46.287 45.100 0.041 0.000 0.766 63 G HN 0.488 nan 8.290 nan 0.000 0.552 64 L N 0.806 122.039 121.223 0.016 0.000 1.973 64 L HA 0.010 4.350 4.340 0.000 0.000 0.208 64 L C 2.875 179.749 176.870 0.006 0.000 1.073 64 L CA 1.635 56.494 54.840 0.031 0.000 0.746 64 L CB -0.847 41.166 42.059 -0.077 0.000 0.891 64 L HN 0.040 nan 8.230 nan 0.000 0.433 65 V N 0.462 120.242 119.914 -0.224 0.000 2.324 65 V HA -0.365 3.755 4.120 0.000 0.000 0.250 65 V C 2.726 178.803 176.094 -0.027 0.000 1.060 65 V CA 2.281 64.480 62.300 -0.169 0.000 1.042 65 V CB -0.908 30.694 31.823 -0.369 0.000 0.650 65 V HN 0.597 nan 8.190 nan 0.000 0.450 66 K N -0.368 120.027 120.400 -0.009 0.000 1.991 66 K HA -0.277 4.043 4.320 0.000 0.000 0.212 66 K C 2.343 179.024 176.600 0.134 0.000 1.049 66 K CA 2.423 58.746 56.287 0.060 0.000 0.932 66 K CB -0.483 32.051 32.500 0.058 0.000 0.717 66 K HN 0.578 nan 8.250 nan 0.000 0.441 67 Y N 0.696 121.013 120.300 0.029 0.000 2.181 67 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 67 Y C 1.917 177.858 175.900 0.068 0.000 1.146 67 Y CA 1.537 59.663 58.100 0.042 0.000 1.164 67 Y CB -0.153 38.323 38.460 0.027 0.000 0.982 67 Y HN 0.055 nan 8.280 nan 0.000 0.515 68 M N -0.423 119.031 119.600 -0.244 0.000 2.460 68 M HA -0.146 4.334 4.480 0.000 0.000 0.263 68 M C 1.470 177.728 176.300 -0.071 0.000 1.071 68 M CA 1.581 56.729 55.300 -0.254 0.000 1.096 68 M CB -1.272 31.355 32.600 0.045 0.000 1.408 68 M HN 0.552 nan 8.290 nan 0.000 0.463 69 H N -0.411 118.596 119.070 -0.105 0.000 2.592 69 H HA 0.096 4.652 4.556 0.000 0.000 0.265 69 H C 1.891 177.174 175.328 -0.076 0.000 0.955 69 H CA 1.046 57.047 56.048 -0.077 0.000 1.175 69 H CB 0.508 30.238 29.762 -0.054 0.000 1.433 69 H HN 0.302 nan 8.280 nan 0.000 0.537 70 S N -1.490 114.181 115.700 -0.050 0.000 2.522 70 S HA 0.209 4.679 4.470 0.000 0.000 0.227 70 S C 1.134 175.678 174.600 -0.094 0.000 0.986 70 S CA 0.401 58.578 58.200 -0.038 0.000 0.929 70 S CB 0.334 63.558 63.200 0.040 0.000 0.769 70 S HN 0.447 nan 8.310 nan 0.000 0.529 71 G N 0.960 109.671 108.800 -0.148 0.000 2.749 71 G HA2 0.612 4.572 3.960 0.000 0.000 0.300 71 G HA3 0.612 4.572 3.960 0.000 0.000 0.300 71 G C -3.477 171.313 174.900 -0.183 0.000 1.352 71 G CA -1.380 43.639 45.100 -0.135 0.000 0.789 71 G HN 0.119 nan 8.290 nan 0.000 0.509 72 P HA 0.458 nan 4.420 nan 0.000 0.281 72 P C -0.304 176.898 177.300 -0.164 0.000 1.249 72 P CA -0.311 62.601 63.100 -0.314 0.000 0.810 72 P CB 1.735 33.116 31.700 -0.532 0.000 1.008 73 V N -0.011 119.805 119.914 -0.164 0.000 2.680 73 V HA 0.509 4.629 4.120 0.000 0.000 0.309 73 V C -0.280 175.867 176.094 0.087 0.000 1.052 73 V CA -1.059 61.236 62.300 -0.008 0.000 0.908 73 V CB 1.875 33.710 31.823 0.021 0.000 1.001 73 V HN 0.211 nan 8.190 nan 0.000 0.431 74 V N 3.733 123.739 119.914 0.152 0.000 2.385 74 V HA 0.709 4.829 4.120 0.000 0.000 0.269 74 V C 0.807 176.897 176.094 -0.007 0.000 1.043 74 V CA 0.224 62.628 62.300 0.174 0.000 0.906 74 V CB 0.863 32.769 31.823 0.138 0.000 0.995 74 V HN 1.272 nan 8.190 nan 0.000 0.467 75 A N 7.385 130.218 122.820 0.022 0.000 2.274 75 A HA 0.907 5.227 4.320 0.000 0.000 0.309 75 A C -0.354 177.335 177.584 0.175 0.000 1.226 75 A CA -0.453 51.564 52.037 -0.033 0.000 0.853 75 A CB 0.610 19.669 19.000 0.099 0.000 1.146 75 A HN 0.821 nan 8.150 nan 0.000 0.518 76 M N 2.086 121.668 119.600 -0.031 0.000 2.518 76 M HA 0.485 4.966 4.480 0.000 0.000 0.300 76 M C -1.314 174.883 176.300 -0.172 0.000 1.175 76 M CA -0.688 54.575 55.300 -0.060 0.000 0.890 76 M CB 2.614 35.122 32.600 -0.154 0.000 1.710 76 M HN 0.317 nan 8.290 nan 0.000 0.453 77 V N 1.196 120.880 119.914 -0.384 0.000 2.487 77 V HA 0.498 4.618 4.120 0.000 0.000 0.298 77 V C -1.605 174.227 176.094 -0.436 0.000 1.028 77 V CA -0.518 61.575 62.300 -0.345 0.000 0.860 77 V CB 1.431 32.960 31.823 -0.491 0.000 0.991 77 V HN 0.806 nan 8.190 nan 0.000 0.427 78 W N 2.043 123.241 121.300 -0.171 0.000 2.736 78 W HA 0.651 5.311 4.660 0.000 0.000 0.335 78 W C 0.027 176.482 176.519 -0.107 0.000 1.059 78 W CA -0.397 56.881 57.345 -0.111 0.000 1.226 78 W CB 1.596 30.985 29.460 -0.119 0.000 1.416 78 W HN 0.512 nan 8.180 nan 0.000 0.505 79 E N 1.703 122.033 120.200 0.217 0.000 2.212 79 E HA 0.730 5.080 4.350 0.000 0.000 0.268 79 E C -0.111 176.650 176.600 0.269 0.000 0.902 79 E CA -0.522 55.956 56.400 0.130 0.000 0.779 79 E CB 1.761 31.494 29.700 0.055 0.000 1.172 79 E HN 0.681 nan 8.360 nan 0.000 0.409 80 G N 2.091 111.018 108.800 0.212 0.000 2.313 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.296 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.296 80 G C -1.722 173.370 174.900 0.320 0.000 1.356 80 G CA -0.983 44.384 45.100 0.445 0.000 0.833 80 G HN 0.512 nan 8.290 nan 0.000 0.552 81 L N 1.487 122.975 121.223 0.442 0.000 2.534 81 L HA 0.315 4.655 4.340 0.000 0.000 0.271 81 L C 1.107 178.150 176.870 0.288 0.000 1.178 81 L CA 0.306 55.320 54.840 0.291 0.000 0.907 81 L CB -0.491 41.781 42.059 0.355 0.000 1.164 81 L HN 0.638 nan 8.230 nan 0.000 0.482 82 N N 2.413 121.202 118.700 0.149 0.000 2.701 82 N HA -0.213 4.527 4.740 0.000 0.000 0.250 82 N C 1.239 176.787 175.510 0.064 0.000 1.046 82 N CA 0.992 54.102 53.050 0.101 0.000 0.733 82 N CB -1.056 37.494 38.487 0.105 0.000 0.973 82 N HN 0.653 nan 8.380 nan 0.000 0.541 83 V N -3.436 116.446 119.914 -0.052 0.000 2.332 83 V HA -0.263 3.857 4.120 0.000 0.000 0.248 83 V C 2.231 178.216 176.094 -0.181 0.000 1.055 83 V CA 1.994 64.069 62.300 -0.375 0.000 1.038 83 V CB -0.835 30.687 31.823 -0.502 0.000 0.651 83 V HN 0.187 nan 8.190 nan 0.000 0.450 84 V N 0.091 119.963 119.914 -0.071 0.000 2.233 84 V HA -0.251 3.869 4.120 0.000 0.000 0.247 84 V C 2.800 178.891 176.094 -0.005 0.000 1.050 84 V CA 2.629 64.916 62.300 -0.022 0.000 1.010 84 V CB -0.850 30.976 31.823 0.006 0.000 0.637 84 V HN 0.551 nan 8.190 nan 0.000 0.444 85 K N -0.106 120.300 120.400 0.010 0.000 2.001 85 K HA -0.156 4.164 4.320 0.000 0.000 0.208 85 K C 2.222 178.838 176.600 0.027 0.000 1.048 85 K CA 2.247 58.548 56.287 0.023 0.000 0.932 85 K CB -0.669 31.850 32.500 0.032 0.000 0.715 85 K HN 0.506 nan 8.250 nan 0.000 0.437 86 T N 0.155 114.737 114.554 0.047 0.000 2.746 86 T HA -0.100 4.250 4.350 0.000 0.000 0.267 86 T C 1.781 176.501 174.700 0.034 0.000 1.039 86 T CA 1.490 63.635 62.100 0.074 0.000 1.142 86 T CB -0.527 68.467 68.868 0.211 0.000 0.866 86 T HN 0.506 nan 8.240 nan 0.000 0.444 87 G N 1.450 110.251 108.800 0.002 0.000 2.440 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 87 G C 1.704 176.628 174.900 0.040 0.000 1.154 87 G CA 0.418 45.535 45.100 0.028 0.000 0.767 87 G HN 0.398 nan 8.290 nan 0.000 0.552 88 R N -0.362 120.151 120.500 0.022 0.000 2.120 88 R HA -0.006 4.335 4.340 0.000 0.000 0.234 88 R C 2.633 178.940 176.300 0.011 0.000 1.123 88 R CA 0.967 57.077 56.100 0.017 0.000 0.975 88 R CB -0.353 29.955 30.300 0.014 0.000 0.866 88 R HN 0.347 nan 8.270 nan 0.000 0.446 89 V N 1.111 121.026 119.914 0.002 0.000 2.379 89 V HA -0.232 3.888 4.120 0.000 0.000 0.245 89 V C 2.289 178.365 176.094 -0.030 0.000 1.044 89 V CA 1.592 63.886 62.300 -0.010 0.000 1.036 89 V CB -0.294 31.524 31.823 -0.009 0.000 0.664 89 V HN 0.301 nan 8.190 nan 0.000 0.453 90 M N -0.963 118.601 119.600 -0.060 0.000 2.108 90 M HA -0.204 4.276 4.480 0.000 0.000 0.261 90 M C 2.175 178.448 176.300 -0.044 0.000 1.066 90 M CA 1.803 57.036 55.300 -0.111 0.000 1.107 90 M CB -0.533 31.898 32.600 -0.282 0.000 1.356 90 M HN 0.252 nan 8.290 nan 0.000 0.406 91 L N -0.183 121.046 121.223 0.010 0.000 2.012 91 L HA -0.022 4.318 4.340 0.000 0.000 0.210 91 L C 1.324 178.215 176.870 0.035 0.000 1.073 91 L CA 1.985 56.858 54.840 0.056 0.000 0.748 91 L CB -1.071 41.028 42.059 0.067 0.000 0.891 91 L HN 0.525 nan 8.230 nan 0.000 0.431 92 G N -1.442 107.367 108.800 0.016 0.000 2.566 92 G HA2 -0.125 3.835 3.960 0.000 0.000 0.599 92 G HA3 -0.125 3.835 3.960 0.000 0.000 0.599 92 G C -0.787 174.123 174.900 0.018 0.000 1.292 92 G CA -0.835 44.270 45.100 0.008 0.000 0.922 92 G HN 0.008 nan 8.290 nan 0.000 0.514 93 E N 0.174 120.382 120.200 0.012 0.000 2.383 93 E HA 0.324 4.675 4.350 0.000 0.000 0.264 93 E C 1.908 178.523 176.600 0.024 0.000 1.050 93 E CA 0.383 56.794 56.400 0.018 0.000 0.896 93 E CB 0.602 30.307 29.700 0.008 0.000 0.982 93 E HN 0.579 nan 8.360 nan 0.000 0.424 94 T N 1.758 116.332 114.554 0.034 0.000 2.635 94 T HA -0.277 4.073 4.350 0.000 0.000 0.265 94 T C 0.968 175.673 174.700 0.009 0.000 1.058 94 T CA 1.884 64.006 62.100 0.037 0.000 1.162 94 T CB -0.270 68.618 68.868 0.034 0.000 0.859 94 T HN 0.378 nan 8.240 nan 0.000 0.449 95 N N 2.070 120.765 118.700 -0.009 0.000 2.411 95 N HA 0.154 4.894 4.740 0.000 0.000 0.259 95 N C -2.191 173.311 175.510 -0.012 0.000 1.103 95 N CA -2.256 50.780 53.050 -0.024 0.000 0.954 95 N CB 1.533 40.000 38.487 -0.033 0.000 1.085 95 N HN -0.049 nan 8.380 nan 0.000 0.485 96 P HA -0.041 nan 4.420 nan 0.000 0.225 96 P C 0.519 177.810 177.300 -0.014 0.000 1.148 96 P CA 0.735 63.832 63.100 -0.004 0.000 0.779 96 P CB 0.179 31.882 31.700 0.004 0.000 0.780 97 A N -0.188 122.622 122.820 -0.018 0.000 1.969 97 A HA -0.146 4.174 4.320 0.000 0.000 0.218 97 A C 1.591 179.165 177.584 -0.018 0.000 1.169 97 A CA 1.694 53.720 52.037 -0.019 0.000 0.635 97 A CB -1.008 17.980 19.000 -0.020 0.000 0.810 97 A HN 0.069 nan 8.150 nan 0.000 0.445 98 D N -0.464 119.926 120.400 -0.016 0.000 2.349 98 D HA 0.158 4.798 4.640 0.000 0.000 0.214 98 D C -0.025 176.267 176.300 -0.013 0.000 1.063 98 D CA 0.226 54.218 54.000 -0.013 0.000 0.847 98 D CB 0.272 41.066 40.800 -0.009 0.000 0.933 98 D HN 0.169 nan 8.370 nan 0.000 0.513 99 S N 1.422 117.113 115.700 -0.015 0.000 2.513 99 S HA 0.193 4.663 4.470 0.000 0.000 0.276 99 S C 0.361 174.942 174.600 -0.032 0.000 1.254 99 S CA -0.672 57.517 58.200 -0.018 0.000 1.053 99 S CB 1.122 64.315 63.200 -0.012 0.000 0.958 99 S HN -0.055 nan 8.310 nan 0.000 0.491 100 K N 3.187 123.567 120.400 -0.034 0.000 2.295 100 K HA 0.272 4.592 4.320 0.000 0.000 0.270 100 K C -2.567 173.995 176.600 -0.063 0.000 1.011 100 K CA -2.183 54.078 56.287 -0.043 0.000 0.953 100 K CB -0.183 32.294 32.500 -0.038 0.000 0.956 100 K HN 0.298 nan 8.250 nan 0.000 0.477 101 P HA 0.004 nan 4.420 nan 0.000 0.267 101 P C 0.765 178.008 177.300 -0.096 0.000 1.200 101 P CA 0.613 63.657 63.100 -0.094 0.000 0.772 101 P CB 0.493 32.145 31.700 -0.080 0.000 0.855 102 G N 0.818 109.541 108.800 -0.128 0.000 2.284 102 G HA2 -0.224 3.736 3.960 0.000 0.000 0.230 102 G HA3 -0.224 3.736 3.960 0.000 0.000 0.230 102 G C 0.420 175.250 174.900 -0.117 0.000 1.021 102 G CA 0.328 45.359 45.100 -0.116 0.000 0.619 102 G HN 0.839 nan 8.290 nan 0.000 0.510 103 T N -0.501 113.988 114.554 -0.107 0.000 2.828 103 T HA 0.684 5.034 4.350 0.000 0.000 0.290 103 T C 1.766 176.415 174.700 -0.084 0.000 1.019 103 T CA -0.007 62.046 62.100 -0.077 0.000 1.031 103 T CB 1.447 70.286 68.868 -0.049 0.000 1.001 103 T HN 0.273 nan 8.240 nan 0.000 0.531 104 I N 0.368 120.943 120.570 0.008 0.000 2.142 104 I HA -0.131 4.039 4.170 0.000 0.000 0.240 104 I C 3.144 179.332 176.117 0.118 0.000 1.078 104 I CA 1.336 62.718 61.300 0.136 0.000 1.343 104 I CB -0.335 37.790 38.000 0.208 0.000 1.046 104 I HN 0.649 nan 8.210 nan 0.000 0.405 105 R N 0.615 121.159 120.500 0.073 0.000 2.075 105 R HA -0.094 4.246 4.340 0.000 0.000 0.232 105 R C 2.425 178.721 176.300 -0.007 0.000 1.126 105 R CA 1.458 57.593 56.100 0.058 0.000 0.963 105 R CB -0.771 29.556 30.300 0.046 0.000 0.858 105 R HN 0.461 nan 8.270 nan 0.000 0.435 106 G N 0.769 109.538 108.800 -0.052 0.000 2.440 106 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 106 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 106 G C 0.864 175.665 174.900 -0.164 0.000 1.154 106 G CA 1.260 46.305 45.100 -0.091 0.000 0.767 106 G HN 0.243 nan 8.290 nan 0.000 0.552 107 D N -0.230 119.979 120.400 -0.318 0.000 2.183 107 D HA 0.043 4.683 4.640 0.000 0.000 0.205 107 D C 1.713 177.689 176.300 -0.540 0.000 0.962 107 D CA 0.646 54.289 54.000 -0.596 0.000 0.849 107 D CB -0.075 40.045 40.800 -1.133 0.000 0.978 107 D HN 0.392 nan 8.370 nan 0.000 0.488 108 F N -0.060 119.896 119.950 0.011 0.000 2.706 108 F HA 0.183 4.711 4.527 0.000 0.000 0.308 108 F C 1.105 176.917 175.800 0.020 0.000 1.095 108 F CA -0.665 57.345 58.000 0.017 0.000 1.244 108 F CB 0.106 39.120 39.000 0.025 0.000 1.063 108 F HN 0.004 nan 8.300 nan 0.000 0.582 109 C N -1.851 117.538 119.300 0.147 0.000 3.307 109 C HA 0.764 5.224 4.460 0.000 0.000 0.350 109 C C 0.937 175.954 174.990 0.044 0.000 1.549 109 C CA -0.741 58.336 59.018 0.099 0.000 1.396 109 C CB 1.204 29.007 27.740 0.105 0.000 1.970 109 C HN 0.274 nan 8.230 nan 0.000 0.441 110 I N -0.292 120.294 120.570 0.028 0.000 3.746 110 I HA 0.227 4.397 4.170 0.000 0.000 0.262 110 I C 0.512 176.623 176.117 -0.011 0.000 1.153 110 I CA 0.195 61.498 61.300 0.005 0.000 1.395 110 I CB 0.043 38.046 38.000 0.005 0.000 1.589 110 I HN 0.803 nan 8.210 nan 0.000 0.441 111 Q N 1.339 121.126 119.800 -0.021 0.000 2.282 111 Q HA 0.231 4.572 4.340 0.000 0.000 0.260 111 Q C 0.647 176.606 176.000 -0.068 0.000 0.964 111 Q CA -0.164 55.611 55.803 -0.047 0.000 0.880 111 Q CB 2.901 31.606 28.738 -0.056 0.000 1.286 111 Q HN 0.144 nan 8.270 nan 0.000 0.445 112 V N 4.135 123.997 119.914 -0.086 0.000 2.546 112 V HA -0.177 3.943 4.120 0.000 0.000 0.254 112 V C 1.349 177.351 176.094 -0.154 0.000 1.076 112 V CA 2.825 65.059 62.300 -0.110 0.000 1.087 112 V CB -0.445 31.289 31.823 -0.148 0.000 0.674 112 V HN 0.963 nan 8.190 nan 0.000 0.470 113 G N -0.586 108.096 108.800 -0.197 0.000 2.712 113 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 113 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 113 G C 0.987 175.622 174.900 -0.441 0.000 1.142 113 G CA -0.144 44.777 45.100 -0.298 0.000 0.789 113 G HN 0.434 nan 8.290 nan 0.000 0.535 114 R N 1.163 121.516 120.500 -0.245 0.000 2.835 114 R HA 0.132 4.472 4.340 0.000 0.000 0.290 114 R C -0.163 176.137 176.300 -0.001 0.000 1.410 114 R CA -0.397 55.611 56.100 -0.153 0.000 1.590 114 R CB 0.094 30.335 30.300 -0.098 0.000 1.288 114 R HN 0.390 nan 8.270 nan 0.000 0.637 115 N N 1.467 120.190 118.700 0.039 0.000 2.376 115 N HA -0.003 4.737 4.740 0.000 0.000 0.249 115 N C 1.175 176.771 175.510 0.144 0.000 1.140 115 N CA -0.206 52.892 53.050 0.081 0.000 0.870 115 N CB -0.490 38.032 38.487 0.060 0.000 1.124 115 N HN 0.591 nan 8.380 nan 0.000 0.505 116 I N -4.108 116.568 120.570 0.176 0.000 3.703 116 I HA -0.387 3.783 4.170 0.000 0.000 0.170 116 I C -0.309 175.902 176.117 0.157 0.000 0.398 116 I CA 1.427 62.829 61.300 0.170 0.000 1.243 116 I CB -1.383 36.702 38.000 0.142 0.000 1.073 116 I HN 0.289 nan 8.210 nan 0.000 0.250 117 I N -0.542 120.131 120.570 0.171 0.000 2.908 117 I HA 0.578 4.748 4.170 0.000 0.000 0.300 117 I C -0.915 175.326 176.117 0.206 0.000 1.385 117 I CA -0.743 60.643 61.300 0.144 0.000 1.004 117 I CB 2.080 40.147 38.000 0.111 0.000 1.309 117 I HN 0.309 nan 8.210 nan 0.000 0.449 118 H N 4.444 123.554 119.070 0.068 0.000 2.768 118 H HA 0.877 5.433 4.556 0.000 0.000 0.371 118 H C -1.115 174.227 175.328 0.023 0.000 1.151 118 H CA -0.266 55.851 56.048 0.115 0.000 1.165 118 H CB 2.302 32.189 29.762 0.208 0.000 1.722 118 H HN 0.740 nan 8.280 nan 0.000 0.543 119 G N 1.410 109.702 108.800 -0.847 0.000 2.733 119 G HA2 0.397 4.357 3.960 0.000 0.000 0.297 119 G HA3 0.397 4.357 3.960 0.000 0.000 0.297 119 G C -1.244 173.307 174.900 -0.581 0.000 1.422 119 G CA -0.877 43.847 45.100 -0.627 0.000 0.942 119 G HN 0.692 nan 8.290 nan 0.000 0.510 120 S N 0.383 115.959 115.700 -0.207 0.000 2.552 120 S HA 0.139 4.609 4.470 0.000 0.000 0.289 120 S C 0.865 175.476 174.600 0.018 0.000 1.304 120 S CA 0.411 58.627 58.200 0.026 0.000 1.063 120 S CB 1.169 64.448 63.200 0.131 0.000 0.848 120 S HN 0.795 nan 8.310 nan 0.000 0.499 121 D N -0.210 120.229 120.400 0.064 0.000 2.339 121 D HA 0.112 4.752 4.640 0.000 0.000 0.217 121 D C 0.231 176.562 176.300 0.052 0.000 1.050 121 D CA -0.187 53.848 54.000 0.058 0.000 0.856 121 D CB -0.058 40.792 40.800 0.083 0.000 0.922 121 D HN 0.404 nan 8.370 nan 0.000 0.518 122 S N -2.251 113.481 115.700 0.053 0.000 2.595 122 S HA 0.246 4.716 4.470 0.000 0.000 0.270 122 S C 0.431 175.058 174.600 0.045 0.000 1.145 122 S CA -0.609 57.618 58.200 0.044 0.000 0.825 122 S CB 1.178 64.404 63.200 0.044 0.000 1.107 122 S HN -0.171 nan 8.310 nan 0.000 0.461 123 V N 1.049 120.984 119.914 0.036 0.000 2.626 123 V HA -0.111 4.009 4.120 0.000 0.000 0.252 123 V C 2.606 178.722 176.094 0.036 0.000 1.067 123 V CA 2.316 64.636 62.300 0.034 0.000 1.081 123 V CB -1.127 30.710 31.823 0.024 0.000 0.686 123 V HN 1.021 nan 8.190 nan 0.000 0.468 124 E N 0.829 121.050 120.200 0.034 0.000 2.005 124 E HA -0.245 4.105 4.350 0.000 0.000 0.198 124 E C 2.344 178.968 176.600 0.040 0.000 1.010 124 E CA 2.020 58.439 56.400 0.032 0.000 0.825 124 E CB -0.370 29.346 29.700 0.028 0.000 0.769 124 E HN 0.470 nan 8.360 nan 0.000 0.456 125 S N 0.476 116.206 115.700 0.050 0.000 2.381 125 S HA -0.309 4.161 4.470 0.000 0.000 0.230 125 S C 1.983 176.637 174.600 0.090 0.000 1.052 125 S CA 1.349 59.589 58.200 0.066 0.000 1.068 125 S CB -0.675 62.579 63.200 0.090 0.000 0.918 125 S HN 0.554 nan 8.310 nan 0.000 0.448 126 A N 1.837 124.715 122.820 0.096 0.000 1.859 126 A HA -0.194 4.126 4.320 0.000 0.000 0.217 126 A C 2.092 179.731 177.584 0.093 0.000 1.198 126 A CA 1.708 53.815 52.037 0.118 0.000 0.629 126 A CB -0.664 18.387 19.000 0.086 0.000 0.830 126 A HN 0.408 nan 8.150 nan 0.000 0.446 127 E N -0.409 119.826 120.200 0.059 0.000 2.150 127 E HA -0.180 4.170 4.350 0.000 0.000 0.193 127 E C 1.971 178.592 176.600 0.035 0.000 0.985 127 E CA 1.433 57.858 56.400 0.042 0.000 0.814 127 E CB -0.300 29.417 29.700 0.028 0.000 0.752 127 E HN 0.770 nan 8.360 nan 0.000 0.466 128 K N 1.349 121.769 120.400 0.033 0.000 2.002 128 K HA -0.161 4.159 4.320 0.000 0.000 0.209 128 K C 1.940 178.554 176.600 0.024 0.000 1.048 128 K CA 1.547 57.846 56.287 0.020 0.000 0.930 128 K CB 0.024 32.533 32.500 0.014 0.000 0.714 128 K HN -0.001 nan 8.250 nan 0.000 0.438 129 E N 0.401 120.620 120.200 0.033 0.000 2.118 129 E HA -0.189 4.161 4.350 0.000 0.000 0.195 129 E C 2.076 178.604 176.600 -0.121 0.000 0.992 129 E CA 1.460 57.847 56.400 -0.022 0.000 0.804 129 E CB -0.112 29.573 29.700 -0.025 0.000 0.741 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 I N 0.585 121.154 120.570 -0.002 0.000 2.252 130 I HA -0.155 4.015 4.170 0.000 0.000 0.245 130 I C 2.531 178.730 176.117 0.136 0.000 1.102 130 I CA 1.125 62.489 61.300 0.107 0.000 1.385 130 I CB -0.412 37.639 38.000 0.084 0.000 1.064 130 I HN 0.154 nan 8.210 nan 0.000 0.414 131 G N 0.690 109.527 108.800 0.061 0.000 2.422 131 G HA2 -0.221 3.740 3.960 0.000 0.000 0.218 131 G HA3 -0.221 3.740 3.960 0.000 0.000 0.218 131 G C 1.636 176.522 174.900 -0.024 0.000 1.140 131 G CA 0.377 45.493 45.100 0.027 0.000 0.775 131 G HN 0.244 nan 8.290 nan 0.000 0.545 132 L N -1.446 119.759 121.223 -0.030 0.000 2.131 132 L HA 0.275 4.615 4.340 0.000 0.000 0.206 132 L C 2.180 178.897 176.870 -0.254 0.000 1.087 132 L CA 1.186 55.943 54.840 -0.139 0.000 0.767 132 L CB -0.190 41.798 42.059 -0.118 0.000 0.917 132 L HN 0.338 nan 8.230 nan 0.000 0.441 133 W N -1.936 119.218 121.300 -0.243 0.000 2.762 133 W HA 0.221 4.881 4.660 0.000 0.000 0.265 133 W C 0.303 176.625 176.519 -0.328 0.000 1.263 133 W CA -0.232 56.946 57.345 -0.280 0.000 1.411 133 W CB 0.128 29.391 29.460 -0.328 0.000 1.065 133 W HN -0.168 nan 8.180 nan 0.000 0.609 134 F N -0.819 119.169 119.950 0.064 0.000 2.546 134 F HA 0.356 4.883 4.527 0.000 0.000 0.320 134 F C 0.048 175.793 175.800 -0.092 0.000 1.076 134 F CA -1.324 56.707 58.000 0.052 0.000 0.928 134 F CB 1.025 40.094 39.000 0.115 0.000 1.189 134 F HN -0.365 nan 8.300 nan 0.000 0.465 135 H N 2.813 122.015 119.070 0.220 0.000 2.525 135 H HA 0.217 4.773 4.556 0.000 0.000 0.339 135 H C -1.731 173.694 175.328 0.161 0.000 1.109 135 H CA -1.300 54.831 56.048 0.138 0.000 1.352 135 H CB 0.677 30.487 29.762 0.081 0.000 1.461 135 H HN 0.284 nan 8.280 nan 0.000 0.533 136 P HA -0.272 nan 4.420 nan 0.000 0.217 136 P C 1.355 178.731 177.300 0.127 0.000 1.158 136 P CA 1.712 64.892 63.100 0.133 0.000 0.887 136 P CB 0.290 32.048 31.700 0.097 0.000 0.792 137 E N 0.315 120.596 120.200 0.135 0.000 2.401 137 E HA -0.198 4.152 4.350 0.000 0.000 0.199 137 E C 1.073 177.744 176.600 0.118 0.000 1.023 137 E CA 1.153 57.612 56.400 0.099 0.000 0.859 137 E CB -0.833 28.908 29.700 0.068 0.000 0.780 137 E HN 0.435 nan 8.360 nan 0.000 0.523 138 E N 0.638 120.953 120.200 0.191 0.000 2.479 138 E HA 0.173 4.523 4.350 0.000 0.000 0.193 138 E C 0.213 176.912 176.600 0.165 0.000 1.049 138 E CA -0.106 56.436 56.400 0.237 0.000 0.870 138 E CB 0.272 30.232 29.700 0.433 0.000 0.944 138 E HN 0.248 nan 8.360 nan 0.000 0.492 139 L N 2.185 123.452 121.223 0.075 0.000 2.257 139 L HA 0.285 4.626 4.340 0.000 0.000 0.290 139 L C -0.289 176.588 176.870 0.012 0.000 1.044 139 L CA -0.644 54.174 54.840 -0.036 0.000 0.810 139 L CB 1.230 43.246 42.059 -0.072 0.000 1.193 139 L HN -0.167 nan 8.230 nan 0.000 0.425 140 V N 2.325 122.255 119.914 0.027 0.000 2.472 140 V HA 0.240 4.360 4.120 0.000 0.000 0.290 140 V C -0.382 175.802 176.094 0.149 0.000 1.037 140 V CA -0.487 61.870 62.300 0.096 0.000 0.908 140 V CB 2.131 34.020 31.823 0.110 0.000 0.985 140 V HN 0.693 nan 8.190 nan 0.000 0.454 141 D N 2.919 123.411 120.400 0.152 0.000 2.308 141 D HA 0.672 5.312 4.640 0.000 0.000 0.242 141 D C -1.103 175.345 176.300 0.246 0.000 1.059 141 D CA -0.171 53.900 54.000 0.118 0.000 0.830 141 D CB 1.102 41.931 40.800 0.049 0.000 1.161 141 D HN 0.544 nan 8.370 nan 0.000 0.494 142 Y N -0.839 119.466 120.300 0.007 0.000 2.741 142 Y HA 0.531 5.081 4.550 0.000 0.000 0.339 142 Y C -1.634 174.285 175.900 0.032 0.000 1.226 142 Y CA -1.221 56.889 58.100 0.017 0.000 1.072 142 Y CB 0.750 39.220 38.460 0.016 0.000 1.331 142 Y HN 0.120 nan 8.280 nan 0.000 0.453 143 T N 1.606 116.212 114.554 0.087 0.000 2.779 143 T HA 0.423 4.773 4.350 0.000 0.000 0.280 143 T C -0.346 174.424 174.700 0.116 0.000 0.987 143 T CA -0.665 61.441 62.100 0.011 0.000 0.966 143 T CB 1.295 70.189 68.868 0.043 0.000 0.933 143 T HN 0.817 nan 8.240 nan 0.000 0.442 144 S N 1.204 116.942 115.700 0.064 0.000 2.558 144 S HA -0.037 4.433 4.470 0.000 0.000 0.293 144 S C 2.016 176.701 174.600 0.142 0.000 1.292 144 S CA -0.412 57.879 58.200 0.151 0.000 1.063 144 S CB -0.315 62.965 63.200 0.134 0.000 0.831 144 S HN 0.988 nan 8.310 nan 0.000 0.499 145 C N 3.808 123.200 119.300 0.155 0.000 2.410 145 C HA 0.144 4.605 4.460 0.000 0.000 0.281 145 C C 2.155 177.243 174.990 0.164 0.000 1.318 145 C CA 0.500 59.601 59.018 0.139 0.000 1.776 145 C CB -2.013 25.804 27.740 0.128 0.000 1.942 145 C HN 0.887 nan 8.230 nan 0.000 0.508 146 A N 0.070 122.994 122.820 0.174 0.000 2.345 146 A HA 0.158 4.479 4.320 0.000 0.000 0.225 146 A C 2.162 179.851 177.584 0.176 0.000 1.243 146 A CA 0.710 52.886 52.037 0.232 0.000 0.875 146 A CB -0.620 18.488 19.000 0.180 0.000 0.929 146 A HN 0.730 nan 8.150 nan 0.000 0.502 147 Q N 0.928 120.801 119.800 0.122 0.000 2.112 147 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 147 Q C 1.203 177.244 176.000 0.068 0.000 0.987 147 Q CA 2.306 58.185 55.803 0.127 0.000 0.858 147 Q CB -0.199 28.610 28.738 0.117 0.000 0.905 147 Q HN 0.572 nan 8.270 nan 0.000 0.420 148 N N -0.893 117.754 118.700 -0.088 0.000 2.512 148 N HA -0.090 4.650 4.740 0.000 0.000 0.183 148 N C 0.356 175.601 175.510 -0.443 0.000 1.073 148 N CA 0.927 53.799 53.050 -0.297 0.000 0.911 148 N CB -0.108 38.095 38.487 -0.473 0.000 0.964 148 N HN 0.472 nan 8.380 nan 0.000 0.447 149 W N -0.104 121.199 121.300 0.004 0.000 3.114 149 W HA 0.375 5.035 4.660 0.000 0.000 0.279 149 W C 1.571 178.037 176.519 -0.088 0.000 1.277 149 W CA -0.505 56.821 57.345 -0.031 0.000 1.630 149 W CB 0.106 29.549 29.460 -0.029 0.000 1.087 149 W HN -0.066 nan 8.180 nan 0.000 0.637 150 I N -1.683 118.906 120.570 0.032 0.000 2.867 150 I HA -0.033 4.137 4.170 0.000 0.000 0.265 150 I C -0.175 175.688 176.117 -0.422 0.000 1.162 150 I CA 0.705 61.848 61.300 -0.262 0.000 1.471 150 I CB 0.010 37.753 38.000 -0.429 0.000 1.123 150 I HN -0.239 nan 8.210 nan 0.000 0.440 151 Y N 0.794 121.098 120.300 0.007 0.000 2.499 151 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 151 Y C 0.352 176.226 175.900 -0.043 0.000 0.987 151 Y CA -1.503 56.590 58.100 -0.011 0.000 1.044 151 Y CB 0.924 39.378 38.460 -0.010 0.000 1.245 151 Y HN -0.060 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.289 120.200 0.149 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.430 56.400 0.050 0.000 0.976 152 E CB 0.000 29.727 29.700 0.046 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440