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 3h8k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGTALKRLMA EYKQLTLNPP EGIVAGPMNE ENFFEWEALI MGPEDTCFEF DATA SEQUENCE GVFPAILSFP LDYPLSPPKM RFTCEMFHPN IYPDGRVCIS ILHAPGDDPM DATA SEQUENCE GYESSAERWS PVQSVEKILL SVVSMLAEPN DESGANVDAS KMWRDDREQF DATA SEQUENCE YKIAKQIVQK SLGL 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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 G N 0.296 109.137 108.800 0.069 0.000 2.684 3 G HA2 0.422 4.386 3.960 0.006 0.000 0.255 3 G HA3 0.422 4.386 3.960 0.006 0.000 0.255 3 G C 0.948 175.888 174.900 0.066 0.000 1.219 3 G CA 0.680 45.828 45.100 0.080 0.000 0.901 3 G HN 0.951 nan 8.290 nan 0.000 0.548 4 T N 0.938 115.533 114.554 0.068 0.000 2.720 4 T HA -0.135 4.219 4.350 0.006 0.000 0.268 4 T C 2.817 177.558 174.700 0.068 0.000 1.037 4 T CA 1.987 64.118 62.100 0.052 0.000 1.144 4 T CB -0.394 68.504 68.868 0.049 0.000 0.864 4 T HN 0.643 nan 8.240 nan 0.000 0.444 5 A N 1.336 124.237 122.820 0.136 0.000 1.865 5 A HA -0.062 4.261 4.320 0.006 0.000 0.217 5 A C 2.238 179.801 177.584 -0.034 0.000 1.191 5 A CA 1.483 53.621 52.037 0.168 0.000 0.623 5 A CB -0.937 18.291 19.000 0.381 0.000 0.826 5 A HN 0.405 nan 8.150 nan 0.000 0.444 6 L N -0.025 121.165 121.223 -0.056 0.000 2.012 6 L HA -0.176 4.167 4.340 0.006 0.000 0.210 6 L C 2.268 178.996 176.870 -0.237 0.000 1.073 6 L CA 2.346 57.057 54.840 -0.216 0.000 0.748 6 L CB -0.662 41.352 42.059 -0.075 0.000 0.891 6 L HN 0.397 nan 8.230 nan 0.000 0.431 7 K N -0.832 119.498 120.400 -0.115 0.000 2.009 7 K HA -0.265 4.059 4.320 0.006 0.000 0.210 7 K C 2.237 178.785 176.600 -0.087 0.000 1.049 7 K CA 1.824 58.051 56.287 -0.100 0.000 0.929 7 K CB -0.365 32.109 32.500 -0.044 0.000 0.714 7 K HN 0.175 nan 8.250 nan 0.000 0.440 8 R N 1.677 122.158 120.500 -0.032 0.000 2.091 8 R HA -0.093 4.251 4.340 0.006 0.000 0.238 8 R C 1.965 178.285 176.300 0.033 0.000 1.136 8 R CA 1.424 57.538 56.100 0.024 0.000 0.959 8 R CB -0.691 29.657 30.300 0.079 0.000 0.856 8 R HN 0.170 nan 8.270 nan 0.000 0.437 9 L N -0.296 120.892 121.223 -0.058 0.000 2.093 9 L HA -0.064 4.279 4.340 0.006 0.000 0.208 9 L C 2.507 179.396 176.870 0.031 0.000 1.085 9 L CA 1.463 56.262 54.840 -0.068 0.000 0.755 9 L CB -0.293 41.595 42.059 -0.286 0.000 0.904 9 L HN 0.261 nan 8.230 nan 0.000 0.435 10 M N -0.824 118.562 119.600 -0.356 0.000 2.117 10 M HA -0.174 4.310 4.480 0.006 0.000 0.262 10 M C 2.536 178.836 176.300 -0.000 0.000 1.065 10 M CA 1.787 56.871 55.300 -0.361 0.000 1.114 10 M CB -0.597 31.689 32.600 -0.523 0.000 1.361 10 M HN 0.297 nan 8.290 nan 0.000 0.408 11 A N 0.611 123.426 122.820 -0.008 0.000 1.877 11 A HA -0.186 4.138 4.320 0.006 0.000 0.216 11 A C 1.997 179.648 177.584 0.112 0.000 1.186 11 A CA 1.814 53.874 52.037 0.038 0.000 0.620 11 A CB -0.733 18.279 19.000 0.020 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 E N -1.669 118.636 120.200 0.176 0.000 2.051 12 E HA -0.224 4.130 4.350 0.006 0.000 0.192 12 E C 1.961 178.778 176.600 0.363 0.000 0.991 12 E CA 1.524 58.075 56.400 0.252 0.000 0.799 12 E CB -0.347 29.518 29.700 0.274 0.000 0.748 12 E HN 0.739 nan 8.360 nan 0.000 0.449 13 Y N 2.046 122.538 120.300 0.320 0.000 2.181 13 Y HA -0.218 4.337 4.550 0.008 0.000 0.288 13 Y C 2.266 178.234 175.900 0.113 0.000 1.146 13 Y CA 1.592 59.831 58.100 0.233 0.000 1.164 13 Y CB -0.168 38.417 38.460 0.208 0.000 0.982 13 Y HN -0.162 nan 8.280 nan 0.000 0.515 14 K N -0.334 120.083 120.400 0.029 0.000 2.032 14 K HA -0.318 4.006 4.320 0.006 0.000 0.209 14 K C 2.250 178.805 176.600 -0.076 0.000 1.048 14 K CA 1.945 58.175 56.287 -0.095 0.000 0.927 14 K CB -0.233 32.252 32.500 -0.024 0.000 0.712 14 K HN 0.256 nan 8.250 nan 0.000 0.441 15 Q N 0.921 120.727 119.800 0.010 0.000 2.170 15 Q HA -0.083 4.261 4.340 0.006 0.000 0.203 15 Q C 1.886 177.896 176.000 0.017 0.000 0.976 15 Q CA 1.442 57.257 55.803 0.021 0.000 0.858 15 Q CB -0.143 28.629 28.738 0.056 0.000 0.907 15 Q HN 0.420 nan 8.270 nan 0.000 0.433 16 L N -0.339 120.908 121.223 0.040 0.000 2.109 16 L HA -0.126 4.217 4.340 0.006 0.000 0.207 16 L C 2.392 179.231 176.870 -0.051 0.000 1.086 16 L CA 1.652 56.523 54.840 0.052 0.000 0.760 16 L CB -0.735 41.437 42.059 0.187 0.000 0.910 16 L HN 0.415 nan 8.230 nan 0.000 0.437 17 T N -2.272 112.159 114.554 -0.206 0.000 2.857 17 T HA -0.159 4.195 4.350 0.006 0.000 0.266 17 T C 1.808 176.434 174.700 -0.124 0.000 1.048 17 T CA 0.746 62.705 62.100 -0.235 0.000 1.139 17 T CB -0.363 68.247 68.868 -0.430 0.000 0.874 17 T HN 0.131 nan 8.240 nan 0.000 0.455 18 L N 1.754 122.918 121.223 -0.099 0.000 2.027 18 L HA 0.267 4.610 4.340 0.006 0.000 0.206 18 L C 0.689 177.542 176.870 -0.029 0.000 1.074 18 L CA 1.590 56.397 54.840 -0.056 0.000 0.745 18 L CB -0.561 41.472 42.059 -0.042 0.000 0.898 18 L HN 0.339 nan 8.230 nan 0.000 0.433 19 N N -0.270 118.420 118.700 -0.015 0.000 2.791 19 N HA 0.298 5.042 4.740 0.006 0.000 0.265 19 N C -2.736 172.784 175.510 0.017 0.000 1.580 19 N CA -2.236 50.816 53.050 0.003 0.000 0.809 19 N CB 0.505 38.998 38.487 0.011 0.000 1.178 19 N HN -0.018 nan 8.380 nan 0.000 0.499 20 P HA 0.127 nan 4.420 nan 0.000 0.263 20 P C -2.459 174.867 177.300 0.044 0.000 1.195 20 P CA -0.542 62.576 63.100 0.030 0.000 0.762 20 P CB -0.020 31.692 31.700 0.020 0.000 0.799 21 P HA 0.134 nan 4.420 nan 0.000 0.275 21 P C -0.234 177.104 177.300 0.064 0.000 1.227 21 P CA -0.211 62.929 63.100 0.066 0.000 0.781 21 P CB 0.668 32.418 31.700 0.084 0.000 0.906 22 E N 1.796 122.032 120.200 0.059 0.000 2.417 22 E HA 0.290 4.644 4.350 0.006 0.000 0.261 22 E C 1.273 177.916 176.600 0.072 0.000 1.000 22 E CA 0.972 57.408 56.400 0.060 0.000 0.919 22 E CB -0.703 29.031 29.700 0.056 0.000 0.955 22 E HN 0.774 nan 8.360 nan 0.000 0.455 23 G N 4.063 112.906 108.800 0.073 0.000 2.162 23 G HA2 -0.260 3.703 3.960 0.006 0.000 0.260 23 G HA3 -0.260 3.703 3.960 0.006 0.000 0.260 23 G C 0.133 175.087 174.900 0.090 0.000 0.976 23 G CA 0.318 45.468 45.100 0.082 0.000 0.655 23 G HN 0.511 nan 8.290 nan 0.000 0.533 24 I N 0.277 120.902 120.570 0.091 0.000 2.499 24 I HA 0.523 4.696 4.170 0.006 0.000 0.288 24 I C -0.452 175.728 176.117 0.106 0.000 1.048 24 I CA -1.158 60.206 61.300 0.107 0.000 1.062 24 I CB 2.420 40.490 38.000 0.116 0.000 1.238 24 I HN -0.108 nan 8.210 nan 0.000 0.426 25 V N 5.066 125.046 119.914 0.110 0.000 2.483 25 V HA 0.879 5.002 4.120 0.006 0.000 0.297 25 V C -0.252 175.921 176.094 0.131 0.000 1.027 25 V CA -0.425 61.938 62.300 0.105 0.000 0.855 25 V CB 1.578 33.446 31.823 0.074 0.000 0.995 25 V HN 0.834 nan 8.190 nan 0.000 0.424 26 A N 3.315 126.234 122.820 0.166 0.000 2.547 26 A HA 1.041 5.364 4.320 0.006 0.000 0.297 26 A C -0.246 177.390 177.584 0.087 0.000 1.056 26 A CA 0.032 52.200 52.037 0.218 0.000 0.688 26 A CB 2.123 21.353 19.000 0.383 0.000 1.282 26 A HN 1.659 nan 8.150 nan 0.000 0.400 27 G N 0.638 109.287 108.800 -0.252 0.000 2.356 27 G HA2 0.625 4.588 3.960 0.006 0.000 0.294 27 G HA3 0.625 4.588 3.960 0.006 0.000 0.294 27 G C -3.615 170.434 174.900 -1.420 0.000 1.423 27 G CA -0.767 43.559 45.100 -1.289 0.000 0.806 27 G HN 0.536 nan 8.290 nan 0.000 0.527 28 P HA 0.165 nan 4.420 nan 0.000 0.268 28 P C 1.350 178.241 177.300 -0.681 0.000 1.204 28 P CA -0.084 62.236 63.100 -1.300 0.000 0.768 28 P CB 0.529 31.320 31.700 -1.515 0.000 0.842 29 M N 0.445 119.828 119.600 -0.362 0.000 2.159 29 M HA -0.113 4.370 4.480 0.006 0.000 0.263 29 M C 0.843 177.007 176.300 -0.226 0.000 1.063 29 M CA 1.778 56.946 55.300 -0.220 0.000 1.110 29 M CB -0.446 32.090 32.600 -0.107 0.000 1.374 29 M HN 0.376 nan 8.290 nan 0.000 0.411 30 N N 0.368 118.915 118.700 -0.256 0.000 2.397 30 N HA 0.127 4.871 4.740 0.006 0.000 0.291 30 N C -0.516 174.819 175.510 -0.291 0.000 1.065 30 N CA -0.109 52.814 53.050 -0.212 0.000 0.884 30 N CB 1.669 40.091 38.487 -0.109 0.000 1.551 30 N HN 0.074 nan 8.380 nan 0.000 0.487 31 E N 1.101 121.129 120.200 -0.286 0.000 2.472 31 E HA -0.145 4.209 4.350 0.006 0.000 0.200 31 E C 0.715 177.297 176.600 -0.030 0.000 1.046 31 E CA 0.532 56.748 56.400 -0.307 0.000 0.871 31 E CB 0.303 29.926 29.700 -0.128 0.000 0.806 31 E HN 0.724 nan 8.360 nan 0.000 0.533 32 E N 0.918 121.109 120.200 -0.015 0.000 2.427 32 E HA -0.100 4.254 4.350 0.006 0.000 0.196 32 E C 0.633 177.296 176.600 0.105 0.000 1.028 32 E CA 0.425 56.861 56.400 0.061 0.000 0.864 32 E CB 0.088 29.810 29.700 0.036 0.000 0.813 32 E HN -0.087 nan 8.360 nan 0.000 0.514 33 N N -0.003 118.736 118.700 0.064 0.000 2.675 33 N HA 0.091 4.834 4.740 0.006 0.000 0.254 33 N C -1.163 174.418 175.510 0.119 0.000 1.224 33 N CA -0.628 52.520 53.050 0.163 0.000 0.777 33 N CB 0.142 38.709 38.487 0.134 0.000 1.256 33 N HN -0.015 nan 8.380 nan 0.000 0.531 34 F N 0.860 120.828 119.950 0.029 0.000 2.722 34 F HA 0.126 4.655 4.527 0.004 0.000 0.298 34 F C 0.990 176.739 175.800 -0.086 0.000 1.175 34 F CA 0.636 58.586 58.000 -0.084 0.000 1.462 34 F CB -0.011 38.855 39.000 -0.223 0.000 1.111 34 F HN 0.434 nan 8.300 nan 0.000 0.592 35 F N -0.526 119.574 119.950 0.249 0.000 2.797 35 F HA 0.098 4.630 4.527 0.009 0.000 0.302 35 F C 0.544 176.537 175.800 0.321 0.000 1.130 35 F CA 0.286 58.422 58.000 0.227 0.000 1.387 35 F CB 0.058 39.147 39.000 0.149 0.000 1.107 35 F HN -0.254 nan 8.300 nan 0.000 0.577 36 E N -0.250 120.215 120.200 0.440 0.000 2.235 36 E HA 0.155 4.509 4.350 0.006 0.000 0.252 36 E C -1.353 175.497 176.600 0.416 0.000 0.886 36 E CA -0.336 56.272 56.400 0.346 0.000 0.767 36 E CB 0.990 30.795 29.700 0.176 0.000 1.205 36 E HN -0.008 nan 8.360 nan 0.000 0.421 37 W N 1.030 122.363 121.300 0.055 0.000 2.639 37 W HA 0.402 5.062 4.660 0.001 0.000 0.347 37 W C 0.557 177.052 176.519 -0.041 0.000 1.067 37 W CA -0.811 56.521 57.345 -0.022 0.000 1.218 37 W CB 0.930 30.435 29.460 0.075 0.000 1.393 37 W HN 0.251 nan 8.180 nan 0.000 0.557 38 E N 1.047 121.330 120.200 0.139 0.000 2.179 38 E HA 0.704 5.058 4.350 0.006 0.000 0.275 38 E C -0.793 175.875 176.600 0.113 0.000 0.945 38 E CA -0.713 55.736 56.400 0.083 0.000 0.792 38 E CB 1.895 31.607 29.700 0.019 0.000 1.125 38 E HN 0.402 nan 8.360 nan 0.000 0.397 39 A N 3.564 126.443 122.820 0.097 0.000 2.401 39 A HA 0.696 5.020 4.320 0.006 0.000 0.310 39 A C -1.287 176.360 177.584 0.105 0.000 1.075 39 A CA -0.617 51.488 52.037 0.113 0.000 0.746 39 A CB 1.086 20.152 19.000 0.110 0.000 1.277 39 A HN 0.569 nan 8.150 nan 0.000 0.425 40 L N 2.917 124.212 121.223 0.120 0.000 2.381 40 L HA 0.644 4.988 4.340 0.006 0.000 0.274 40 L C -0.946 176.012 176.870 0.146 0.000 0.988 40 L CA -0.646 54.273 54.840 0.133 0.000 0.824 40 L CB 1.632 43.744 42.059 0.090 0.000 1.263 40 L HN 0.819 nan 8.230 nan 0.000 0.410 41 I N 1.310 121.999 120.570 0.197 0.000 2.608 41 I HA 0.541 4.715 4.170 0.006 0.000 0.295 41 I C -1.035 175.165 176.117 0.139 0.000 1.049 41 I CA -0.784 60.630 61.300 0.189 0.000 1.063 41 I CB 2.365 40.514 38.000 0.248 0.000 1.248 41 I HN 0.670 nan 8.210 nan 0.000 0.424 42 M N 4.664 124.322 119.600 0.097 0.000 2.238 42 M HA 0.512 4.996 4.480 0.006 0.000 0.350 42 M C 0.372 176.734 176.300 0.104 0.000 1.138 42 M CA -0.235 55.087 55.300 0.036 0.000 1.040 42 M CB 1.400 34.038 32.600 0.063 0.000 1.639 42 M HN 0.969 nan 8.290 nan 0.000 0.451 43 G N 5.318 114.184 108.800 0.110 0.000 2.305 43 G HA2 0.280 4.244 3.960 0.006 0.000 0.243 43 G HA3 0.280 4.244 3.960 0.006 0.000 0.243 43 G C -2.847 172.096 174.900 0.072 0.000 1.288 43 G CA -0.868 44.362 45.100 0.216 0.000 0.901 43 G HN 0.439 nan 8.290 nan 0.000 0.516 44 P HA 0.082 nan 4.420 nan 0.000 0.268 44 P C 0.254 177.487 177.300 -0.112 0.000 1.205 44 P CA -0.264 62.846 63.100 0.016 0.000 0.771 44 P CB 0.781 32.513 31.700 0.054 0.000 0.858 45 E N 2.467 122.580 120.200 -0.145 0.000 2.467 45 E HA -0.125 4.228 4.350 0.006 0.000 0.264 45 E C -0.082 176.432 176.600 -0.143 0.000 1.020 45 E CA 0.300 56.546 56.400 -0.257 0.000 0.945 45 E CB -0.176 29.529 29.700 0.007 0.000 0.942 45 E HN 0.456 nan 8.360 nan 0.000 0.449 46 D N 1.322 121.621 120.400 -0.169 0.000 3.041 46 D HA -0.163 4.481 4.640 0.006 0.000 0.220 46 D C -0.183 176.072 176.300 -0.074 0.000 1.157 46 D CA 1.494 55.444 54.000 -0.083 0.000 0.876 46 D CB -1.820 38.965 40.800 -0.026 0.000 1.107 46 D HN 0.591 nan 8.370 nan 0.000 0.422 47 T N -3.582 110.918 114.554 -0.090 0.000 2.888 47 T HA 0.479 4.833 4.350 0.006 0.000 0.288 47 T C 1.795 176.459 174.700 -0.060 0.000 1.063 47 T CA -0.177 61.908 62.100 -0.025 0.000 1.010 47 T CB 1.883 70.794 68.868 0.073 0.000 1.214 47 T HN 0.165 nan 8.240 nan 0.000 0.533 48 C N -0.609 118.673 119.300 -0.030 0.000 2.456 48 C HA 0.286 4.750 4.460 0.006 0.000 0.279 48 C C 1.581 176.449 174.990 -0.205 0.000 1.427 48 C CA -0.252 58.690 59.018 -0.128 0.000 1.778 48 C CB -2.051 25.703 27.740 0.023 0.000 1.842 48 C HN 0.692 nan 8.230 nan 0.000 0.531 49 F N 2.548 122.572 119.950 0.124 0.000 2.639 49 F HA 0.221 4.752 4.527 0.006 0.000 0.300 49 F C 1.082 176.913 175.800 0.052 0.000 1.109 49 F CA -0.714 57.384 58.000 0.163 0.000 1.335 49 F CB -0.523 38.624 39.000 0.245 0.000 1.014 49 F HN 0.401 nan 8.300 nan 0.000 0.537 50 E N -0.097 120.082 120.200 -0.034 0.000 2.558 50 E HA -0.092 4.261 4.350 0.006 0.000 0.255 50 E C -0.160 176.175 176.600 -0.442 0.000 0.968 50 E CA 0.029 56.154 56.400 -0.459 0.000 0.939 50 E CB -0.108 29.084 29.700 -0.846 0.000 0.921 50 E HN 0.265 nan 8.360 nan 0.000 0.477 51 F N 0.226 120.212 119.950 0.060 0.000 2.656 51 F HA -0.181 4.349 4.527 0.005 0.000 0.381 51 F C 1.022 176.763 175.800 -0.099 0.000 0.603 51 F CA 0.884 58.878 58.000 -0.010 0.000 1.335 51 F CB -2.009 36.990 39.000 -0.001 0.000 1.836 51 F HN 0.722 nan 8.300 nan 0.000 0.290 52 G N 0.605 109.381 108.800 -0.040 0.000 2.544 52 G HA2 0.425 4.388 3.960 0.006 0.000 0.242 52 G HA3 0.425 4.388 3.960 0.006 0.000 0.242 52 G C -0.483 173.885 174.900 -0.887 0.000 1.247 52 G CA 0.010 44.818 45.100 -0.488 0.000 0.840 52 G HN 0.240 nan 8.290 nan 0.000 0.578 53 V N 1.979 121.316 119.914 -0.961 0.000 2.409 53 V HA 0.396 4.520 4.120 0.006 0.000 0.290 53 V C -1.189 174.614 176.094 -0.485 0.000 1.017 53 V CA -0.553 61.404 62.300 -0.571 0.000 0.841 53 V CB 0.962 32.663 31.823 -0.203 0.000 1.003 53 V HN 0.541 nan 8.190 nan 0.000 0.426 54 F N 6.483 126.488 119.950 0.093 0.000 2.445 54 F HA 0.605 5.135 4.527 0.005 0.000 0.348 54 F C -2.418 173.554 175.800 0.285 0.000 1.125 54 F CA -3.124 54.949 58.000 0.122 0.000 0.983 54 F CB 1.788 40.754 39.000 -0.057 0.000 1.198 54 F HN 0.280 nan 8.300 nan 0.000 0.436 55 P HA 0.585 nan 4.420 nan 0.000 0.284 55 P C -1.067 176.393 177.300 0.266 0.000 1.253 55 P CA -0.384 62.876 63.100 0.267 0.000 0.800 55 P CB 1.761 33.565 31.700 0.173 0.000 0.961 56 A N 2.920 125.779 122.820 0.064 0.000 2.572 56 A HA 0.708 5.031 4.320 0.006 0.000 0.295 56 A C -1.263 176.273 177.584 -0.080 0.000 1.072 56 A CA -0.579 51.375 52.037 -0.139 0.000 0.691 56 A CB 1.097 19.762 19.000 -0.558 0.000 1.291 56 A HN 0.329 nan 8.150 nan 0.000 0.404 57 I N 1.376 121.887 120.570 -0.099 0.000 2.392 57 I HA 0.407 4.580 4.170 0.006 0.000 0.295 57 I C -0.583 175.457 176.117 -0.128 0.000 0.985 57 I CA -0.491 60.774 61.300 -0.059 0.000 1.221 57 I CB 1.073 39.051 38.000 -0.037 0.000 1.366 57 I HN 0.507 nan 8.210 nan 0.000 0.467 58 L N 5.308 126.472 121.223 -0.098 0.000 2.305 58 L HA 0.413 4.757 4.340 0.006 0.000 0.284 58 L C 0.009 176.693 176.870 -0.311 0.000 1.013 58 L CA -0.212 54.442 54.840 -0.309 0.000 0.819 58 L CB 1.556 43.388 42.059 -0.379 0.000 1.227 58 L HN 0.504 nan 8.230 nan 0.000 0.417 59 S N 3.093 118.549 115.700 -0.407 0.000 2.456 59 S HA 0.615 5.088 4.470 0.006 0.000 0.316 59 S C -0.627 173.743 174.600 -0.384 0.000 1.089 59 S CA -0.476 57.591 58.200 -0.222 0.000 1.101 59 S CB 0.625 63.757 63.200 -0.113 0.000 0.995 59 S HN 0.198 nan 8.310 nan 0.000 0.468 60 F N 3.914 123.801 119.950 -0.104 0.000 2.399 60 F HA 0.488 5.018 4.527 0.005 0.000 0.334 60 F C -1.889 173.961 175.800 0.084 0.000 1.097 60 F CA -2.216 55.702 58.000 -0.138 0.000 1.076 60 F CB 0.601 39.393 39.000 -0.348 0.000 1.162 60 F HN 0.307 nan 8.300 nan 0.000 0.495 61 P HA 0.092 nan 4.420 nan 0.000 0.276 61 P C 0.658 178.115 177.300 0.262 0.000 1.244 61 P CA -0.452 62.736 63.100 0.148 0.000 0.801 61 P CB 1.033 32.776 31.700 0.072 0.000 1.006 62 L N 1.497 122.778 121.223 0.097 0.000 2.191 62 L HA -0.141 4.203 4.340 0.006 0.000 0.212 62 L C 1.210 178.207 176.870 0.211 0.000 1.103 62 L CA 2.059 56.947 54.840 0.081 0.000 0.769 62 L CB -1.017 41.007 42.059 -0.058 0.000 0.908 62 L HN 0.377 nan 8.230 nan 0.000 0.438 63 D N -2.498 118.006 120.400 0.175 0.000 2.342 63 D HA -0.116 4.528 4.640 0.006 0.000 0.221 63 D C 0.625 177.042 176.300 0.196 0.000 1.101 63 D CA -0.571 53.521 54.000 0.153 0.000 0.837 63 D CB -0.887 39.965 40.800 0.086 0.000 0.938 63 D HN 0.305 nan 8.370 nan 0.000 0.508 64 Y N 2.423 122.812 120.300 0.149 0.000 2.811 64 Y HA 0.086 4.639 4.550 0.004 0.000 0.334 64 Y C -1.658 174.324 175.900 0.136 0.000 1.247 64 Y CA -1.039 57.153 58.100 0.152 0.000 1.526 64 Y CB 0.913 39.475 38.460 0.171 0.000 1.284 64 Y HN -0.097 nan 8.280 nan 0.000 0.586 65 P HA 0.108 nan 4.420 nan 0.000 0.259 65 P C 0.782 178.109 177.300 0.045 0.000 1.530 65 P CA 0.421 63.120 63.100 -0.669 0.000 1.022 65 P CB 0.125 31.445 31.700 -0.635 0.000 1.514 66 L N -1.714 119.561 121.223 0.086 0.000 2.141 66 L HA 0.001 4.344 4.340 0.006 0.000 0.209 66 L C 0.795 177.819 176.870 0.256 0.000 1.094 66 L CA 1.177 56.113 54.840 0.160 0.000 0.763 66 L CB -0.266 41.843 42.059 0.083 0.000 0.908 66 L HN -0.018 nan 8.230 nan 0.000 0.437 67 S N -1.392 114.379 115.700 0.118 0.000 2.600 67 S HA 0.528 5.002 4.470 0.006 0.000 0.300 67 S C -2.442 171.793 174.600 -0.608 0.000 1.087 67 S CA -1.108 57.011 58.200 -0.136 0.000 0.965 67 S CB 2.242 65.396 63.200 -0.076 0.000 1.089 67 S HN -0.127 nan 8.310 nan 0.000 0.496 68 P HA 0.463 nan 4.420 nan 0.000 0.278 68 P C -2.763 174.118 177.300 -0.698 0.000 1.258 68 P CA -1.856 60.334 63.100 -1.517 0.000 0.811 68 P CB -0.505 30.523 31.700 -1.120 0.000 1.063 69 P HA 0.255 nan 4.420 nan 0.000 0.274 69 P C -0.676 176.311 177.300 -0.521 0.000 1.256 69 P CA -0.299 62.345 63.100 -0.759 0.000 0.795 69 P CB 0.531 31.402 31.700 -1.383 0.000 1.038 70 K N 0.592 120.727 120.400 -0.442 0.000 2.130 70 K HA 0.591 4.915 4.320 0.006 0.000 0.268 70 K C -0.147 176.256 176.600 -0.328 0.000 0.983 70 K CA -0.523 55.589 56.287 -0.292 0.000 0.893 70 K CB 1.122 33.500 32.500 -0.203 0.000 1.066 70 K HN 0.488 nan 8.250 nan 0.000 0.450 71 M N 2.908 122.355 119.600 -0.253 0.000 2.326 71 M HA 0.351 4.834 4.480 0.006 0.000 0.306 71 M C -1.497 174.666 176.300 -0.229 0.000 1.054 71 M CA -0.604 54.530 55.300 -0.278 0.000 0.922 71 M CB 1.702 34.118 32.600 -0.306 0.000 1.632 71 M HN 0.610 nan 8.290 nan 0.000 0.436 72 R N 4.085 124.444 120.500 -0.235 0.000 2.514 72 R HA 0.470 4.814 4.340 0.006 0.000 0.296 72 R C -1.856 174.338 176.300 -0.176 0.000 1.012 72 R CA -0.482 55.529 56.100 -0.147 0.000 0.897 72 R CB 1.341 31.604 30.300 -0.062 0.000 1.184 72 R HN 0.659 nan 8.270 nan 0.000 0.440 73 F N 1.703 121.642 119.950 -0.018 0.000 2.529 73 F HA 0.057 4.587 4.527 0.005 0.000 0.365 73 F C 1.869 177.677 175.800 0.014 0.000 1.102 73 F CA 0.545 58.542 58.000 -0.005 0.000 1.271 73 F CB 1.574 40.548 39.000 -0.042 0.000 1.120 73 F HN 0.593 nan 8.300 nan 0.000 0.579 74 T N -1.883 112.807 114.554 0.226 0.000 3.022 74 T HA 0.112 4.466 4.350 0.006 0.000 0.250 74 T C 0.593 175.381 174.700 0.146 0.000 1.060 74 T CA 0.063 62.248 62.100 0.143 0.000 1.013 74 T CB -0.894 68.033 68.868 0.099 0.000 0.982 74 T HN 0.618 nan 8.240 nan 0.000 0.508 75 C N 0.824 120.238 119.300 0.191 0.000 2.347 75 C HA 0.691 5.155 4.460 0.006 0.000 0.366 75 C C 0.595 175.647 174.990 0.102 0.000 1.241 75 C CA -1.527 57.583 59.018 0.152 0.000 2.360 75 C CB 0.565 28.430 27.740 0.210 0.000 2.290 75 C HN 0.575 nan 8.230 nan 0.000 0.587 76 E N 0.939 121.190 120.200 0.085 0.000 2.360 76 E HA 0.370 4.723 4.350 0.006 0.000 0.269 76 E C -0.534 176.062 176.600 -0.006 0.000 1.022 76 E CA 0.115 56.548 56.400 0.056 0.000 0.887 76 E CB 0.394 30.133 29.700 0.064 0.000 0.990 76 E HN 0.593 nan 8.360 nan 0.000 0.426 77 M N 3.539 123.121 119.600 -0.030 0.000 2.631 77 M HA 0.418 4.901 4.480 0.006 0.000 0.288 77 M C -1.314 175.040 176.300 0.090 0.000 1.260 77 M CA -0.762 54.459 55.300 -0.132 0.000 0.842 77 M CB 1.662 34.042 32.600 -0.367 0.000 1.743 77 M HN 0.591 nan 8.290 nan 0.000 0.461 78 F N 2.848 122.755 119.950 -0.072 0.000 3.034 78 F HA 0.467 4.998 4.527 0.006 0.000 0.371 78 F C -1.333 174.565 175.800 0.163 0.000 1.233 78 F CA -0.189 57.819 58.000 0.013 0.000 1.134 78 F CB 0.388 39.355 39.000 -0.055 0.000 1.495 78 F HN 0.586 nan 8.300 nan 0.000 0.563 79 H N 5.932 124.846 119.070 -0.260 0.000 3.085 79 H HA 0.326 4.886 4.556 0.006 0.000 0.356 79 H C -2.651 172.527 175.328 -0.251 0.000 1.178 79 H CA -1.611 54.366 56.048 -0.119 0.000 1.214 79 H CB 3.032 32.673 29.762 -0.202 0.000 1.881 79 H HN 0.176 nan 8.280 nan 0.000 0.538 80 P HA -0.079 nan 4.420 nan 0.000 0.219 80 P C 0.516 177.722 177.300 -0.157 0.000 1.146 80 P CA 1.122 64.035 63.100 -0.312 0.000 0.808 80 P CB 0.423 31.854 31.700 -0.449 0.000 0.779 81 N N -0.971 117.800 118.700 0.119 0.000 2.268 81 N HA 0.138 4.881 4.740 0.006 0.000 0.204 81 N C 0.154 175.591 175.510 -0.121 0.000 1.124 81 N CA 0.236 53.274 53.050 -0.021 0.000 0.838 81 N CB 0.439 38.955 38.487 0.047 0.000 0.994 81 N HN 0.251 nan 8.380 nan 0.000 0.489 82 I N 1.027 121.528 120.570 -0.115 0.000 2.389 82 I HA 0.235 4.409 4.170 0.006 0.000 0.288 82 I C -0.344 175.690 176.117 -0.139 0.000 0.999 82 I CA -0.904 60.334 61.300 -0.102 0.000 1.129 82 I CB 0.875 38.838 38.000 -0.063 0.000 1.288 82 I HN -0.131 nan 8.210 nan 0.000 0.444 83 Y N 7.057 127.362 120.300 0.009 0.000 2.511 83 Y HA 0.063 4.616 4.550 0.006 0.000 0.347 83 Y C -1.272 174.638 175.900 0.017 0.000 1.257 83 Y CA -1.012 57.089 58.100 0.002 0.000 1.469 83 Y CB -0.073 38.385 38.460 -0.003 0.000 1.353 83 Y HN 0.453 nan 8.280 nan 0.000 0.617 84 P HA -0.177 nan 4.420 nan 0.000 0.220 84 P C 0.464 177.836 177.300 0.119 0.000 1.144 84 P CA 1.874 65.054 63.100 0.133 0.000 0.800 84 P CB 0.086 31.858 31.700 0.119 0.000 0.772 85 D N -2.569 117.910 120.400 0.132 0.000 2.340 85 D HA 0.103 4.747 4.640 0.006 0.000 0.220 85 D C 1.482 177.844 176.300 0.102 0.000 1.039 85 D CA 0.689 54.742 54.000 0.088 0.000 0.866 85 D CB -0.718 40.107 40.800 0.042 0.000 0.913 85 D HN 0.215 nan 8.370 nan 0.000 0.523 86 G N 0.125 109.011 108.800 0.143 0.000 2.213 86 G HA2 -0.291 3.672 3.960 0.006 0.000 0.226 86 G HA3 -0.291 3.672 3.960 0.006 0.000 0.226 86 G C 0.317 175.324 174.900 0.179 0.000 0.992 86 G CA -0.227 44.976 45.100 0.172 0.000 0.632 86 G HN 0.404 nan 8.290 nan 0.000 0.511 87 R N 0.397 120.995 120.500 0.163 0.000 2.522 87 R HA 0.369 4.713 4.340 0.006 0.000 0.284 87 R C 0.178 176.603 176.300 0.208 0.000 1.032 87 R CA 0.080 56.269 56.100 0.147 0.000 1.049 87 R CB 0.989 31.363 30.300 0.124 0.000 0.956 87 R HN 0.103 nan 8.270 nan 0.000 0.422 88 V N 3.886 123.857 119.914 0.095 0.000 2.406 88 V HA 0.074 4.197 4.120 0.006 0.000 0.272 88 V C 0.116 176.276 176.094 0.111 0.000 1.043 88 V CA -0.512 61.831 62.300 0.073 0.000 0.915 88 V CB 1.330 33.141 31.823 -0.019 0.000 0.988 88 V HN 0.853 nan 8.190 nan 0.000 0.466 89 C N 8.954 128.318 119.300 0.107 0.000 2.317 89 C HA 0.708 5.172 4.460 0.006 0.000 0.306 89 C C -0.178 174.959 174.990 0.246 0.000 1.087 89 C CA -0.638 58.501 59.018 0.201 0.000 1.529 89 C CB -1.865 25.944 27.740 0.114 0.000 1.880 89 C HN 0.813 nan 8.230 nan 0.000 0.417 90 I N 2.341 123.038 120.570 0.212 0.000 2.828 90 I HA 0.522 4.696 4.170 0.006 0.000 0.302 90 I C 0.858 176.864 176.117 -0.186 0.000 1.101 90 I CA -0.508 60.861 61.300 0.115 0.000 1.031 90 I CB 1.720 39.745 38.000 0.042 0.000 1.231 90 I HN 0.213 nan 8.210 nan 0.000 0.427 91 S N 2.974 118.428 115.700 -0.411 0.000 2.387 91 S HA -0.164 4.309 4.470 0.006 0.000 0.230 91 S C 1.732 176.190 174.600 -0.236 0.000 1.035 91 S CA 2.079 59.886 58.200 -0.655 0.000 1.014 91 S CB -0.615 62.365 63.200 -0.366 0.000 0.836 91 S HN 0.811 nan 8.310 nan 0.000 0.466 92 I N -1.432 119.096 120.570 -0.070 0.000 3.176 92 I HA 0.067 4.241 4.170 0.006 0.000 0.275 92 I C 1.242 177.489 176.117 0.217 0.000 1.298 92 I CA 1.214 62.562 61.300 0.080 0.000 1.445 92 I CB -0.274 37.779 38.000 0.088 0.000 1.075 92 I HN 0.160 nan 8.210 nan 0.000 0.482 93 L N 0.080 121.359 121.223 0.092 0.000 2.693 93 L HA 0.261 4.605 4.340 0.006 0.000 0.235 93 L C 0.087 177.005 176.870 0.079 0.000 1.127 93 L CA -0.230 54.647 54.840 0.062 0.000 0.914 93 L CB -0.250 41.814 42.059 0.008 0.000 1.193 93 L HN 0.264 nan 8.230 nan 0.000 0.502 94 H N 0.966 120.007 119.070 -0.048 0.000 2.488 94 H HA 0.530 5.089 4.556 0.005 0.000 0.322 94 H C 0.005 175.358 175.328 0.041 0.000 1.078 94 H CA -0.929 55.105 56.048 -0.023 0.000 1.260 94 H CB 1.272 30.967 29.762 -0.111 0.000 1.425 94 H HN 0.133 nan 8.280 nan 0.000 0.471 95 A N 6.226 128.863 122.820 -0.305 0.000 2.511 95 A HA 0.275 4.599 4.320 0.006 0.000 0.242 95 A C -2.197 175.231 177.584 -0.260 0.000 1.069 95 A CA -1.202 50.717 52.037 -0.197 0.000 0.763 95 A CB -0.415 18.480 19.000 -0.175 0.000 1.001 95 A HN 0.672 nan 8.150 nan 0.000 0.498 96 P HA 0.339 nan 4.420 nan 0.000 0.262 96 P C 0.264 177.525 177.300 -0.066 0.000 1.199 96 P CA 0.948 64.020 63.100 -0.048 0.000 0.763 96 P CB 0.644 32.343 31.700 -0.001 0.000 0.790 97 G N 1.755 110.529 108.800 -0.045 0.000 2.616 97 G HA2 0.170 4.133 3.960 0.006 0.000 0.294 97 G HA3 0.170 4.133 3.960 0.006 0.000 0.294 97 G C -1.463 173.459 174.900 0.037 0.000 1.489 97 G CA -0.618 44.472 45.100 -0.017 0.000 0.836 97 G HN 0.233 nan 8.290 nan 0.000 0.527 98 D N 1.364 121.786 120.400 0.037 0.000 2.597 98 D HA 0.308 4.952 4.640 0.006 0.000 0.228 98 D C -0.493 175.847 176.300 0.067 0.000 1.120 98 D CA 0.893 54.923 54.000 0.049 0.000 1.083 98 D CB 0.750 41.570 40.800 0.033 0.000 1.116 98 D HN 0.340 nan 8.370 nan 0.000 0.487 99 D N 0.922 121.386 120.400 0.107 0.000 2.329 99 D HA 0.057 4.701 4.640 0.006 0.000 0.217 99 D C -2.137 174.279 176.300 0.194 0.000 1.317 99 D CA -1.024 53.052 54.000 0.127 0.000 0.928 99 D CB 1.255 42.132 40.800 0.128 0.000 1.544 99 D HN -0.101 nan 8.370 nan 0.000 0.499 100 P HA -0.083 nan 4.420 nan 0.000 0.218 100 P C 0.988 178.366 177.300 0.130 0.000 1.146 100 P CA 0.639 63.835 63.100 0.160 0.000 0.813 100 P CB 0.035 31.790 31.700 0.092 0.000 0.778 101 M N -3.181 116.444 119.600 0.041 0.000 2.545 101 M HA -0.186 4.297 4.480 0.006 0.000 0.192 101 M C 0.705 176.853 176.300 -0.254 0.000 0.512 101 M CA 1.360 56.593 55.300 -0.113 0.000 0.508 101 M CB -2.938 29.520 32.600 -0.236 0.000 1.844 101 M HN 0.333 nan 8.290 nan 0.000 0.756 102 G N -0.111 108.613 108.800 -0.127 0.000 2.363 102 G HA2 -0.253 3.711 3.960 0.006 0.000 0.286 102 G HA3 -0.253 3.711 3.960 0.006 0.000 0.286 102 G C 0.022 174.776 174.900 -0.244 0.000 0.975 102 G CA 0.650 45.665 45.100 -0.141 0.000 1.309 102 G HN 0.623 nan 8.290 nan 0.000 0.491 103 Y N 0.050 120.336 120.300 -0.024 0.000 2.439 103 Y HA 0.478 5.033 4.550 0.008 0.000 0.281 103 Y C 1.494 177.392 175.900 -0.003 0.000 1.145 103 Y CA 0.934 59.022 58.100 -0.020 0.000 1.252 103 Y CB 0.689 39.144 38.460 -0.008 0.000 1.271 103 Y HN 0.607 nan 8.280 nan 0.000 0.516 104 E N -1.760 118.554 120.200 0.189 0.000 2.368 104 E HA 0.115 4.468 4.350 0.006 0.000 0.267 104 E C -1.249 175.400 176.600 0.083 0.000 1.216 104 E CA -0.330 56.134 56.400 0.108 0.000 0.891 104 E CB 1.187 30.947 29.700 0.099 0.000 1.524 104 E HN -0.168 nan 8.360 nan 0.000 0.445 105 S N 0.927 116.661 115.700 0.057 0.000 2.519 105 S HA 0.102 4.576 4.470 0.006 0.000 0.320 105 S C -0.271 174.355 174.600 0.044 0.000 1.179 105 S CA 1.062 59.288 58.200 0.044 0.000 1.173 105 S CB -0.819 62.400 63.200 0.032 0.000 1.224 105 S HN 0.562 nan 8.310 nan 0.000 0.542 106 S N 2.347 118.077 115.700 0.051 0.000 3.559 106 S HA -0.195 4.278 4.470 0.006 0.000 0.369 106 S C 0.560 175.185 174.600 0.042 0.000 0.987 106 S CA 0.377 58.605 58.200 0.046 0.000 1.187 106 S CB -2.139 61.079 63.200 0.030 0.000 0.914 106 S HN 1.305 nan 8.310 nan 0.000 0.480 107 A N 1.061 123.917 122.820 0.060 0.000 2.583 107 A HA 0.156 4.480 4.320 0.006 0.000 0.231 107 A C 0.761 178.349 177.584 0.005 0.000 1.065 107 A CA 0.231 52.291 52.037 0.039 0.000 0.760 107 A CB 0.247 19.285 19.000 0.064 0.000 1.001 107 A HN 0.504 nan 8.150 nan 0.000 0.509 108 E N 1.401 121.591 120.200 -0.016 0.000 2.292 108 E HA 0.024 4.378 4.350 0.006 0.000 0.265 108 E C 0.090 176.664 176.600 -0.044 0.000 1.093 108 E CA 0.049 56.431 56.400 -0.029 0.000 0.922 108 E CB 0.125 29.806 29.700 -0.031 0.000 1.001 108 E HN 0.492 nan 8.360 nan 0.000 0.444 109 R N 2.805 123.291 120.500 -0.024 0.000 2.541 109 R HA 0.229 4.573 4.340 0.006 0.000 0.254 109 R C 0.557 176.884 176.300 0.044 0.000 1.130 109 R CA -0.617 55.487 56.100 0.006 0.000 1.152 109 R CB 0.118 30.429 30.300 0.019 0.000 1.222 109 R HN 0.584 nan 8.270 nan 0.000 0.579 110 W N 1.749 123.004 121.300 -0.075 0.000 2.170 110 W HA 0.086 4.751 4.660 0.009 0.000 0.342 110 W C -0.621 175.864 176.519 -0.058 0.000 1.294 110 W CA 0.519 57.829 57.345 -0.058 0.000 1.246 110 W CB 0.614 30.044 29.460 -0.049 0.000 1.156 110 W HN 0.535 nan 8.180 nan 0.000 0.572 111 S N 4.056 119.131 115.700 -1.042 0.000 2.579 111 S HA 0.436 4.910 4.470 0.006 0.000 0.272 111 S C -2.339 171.541 174.600 -1.201 0.000 1.141 111 S CA -1.323 56.374 58.200 -0.839 0.000 0.843 111 S CB 2.388 65.341 63.200 -0.412 0.000 1.122 111 S HN 0.254 nan 8.310 nan 0.000 0.468 112 P HA 0.011 nan 4.420 nan 0.000 0.226 112 P C 1.297 178.350 177.300 -0.411 0.000 1.146 112 P CA 0.404 63.245 63.100 -0.432 0.000 0.773 112 P CB 0.014 31.592 31.700 -0.203 0.000 0.772 113 V N -1.141 118.521 119.914 -0.420 0.000 2.515 113 V HA -0.170 3.953 4.120 0.006 0.000 0.250 113 V C 1.491 177.398 176.094 -0.311 0.000 1.058 113 V CA 1.393 63.516 62.300 -0.294 0.000 1.064 113 V CB -0.677 31.005 31.823 -0.236 0.000 0.675 113 V HN 0.223 nan 8.190 nan 0.000 0.461 114 Q N 0.801 120.281 119.800 -0.533 0.000 2.584 114 Q HA 0.325 4.669 4.340 0.006 0.000 0.218 114 Q C 0.195 176.091 176.000 -0.172 0.000 1.079 114 Q CA 0.611 56.162 55.803 -0.420 0.000 1.008 114 Q CB 1.010 29.330 28.738 -0.696 0.000 1.267 114 Q HN 0.635 nan 8.270 nan 0.000 0.586 115 S N -2.585 113.161 115.700 0.076 0.000 2.615 115 S HA 0.336 4.809 4.470 0.006 0.000 0.269 115 S C 0.654 175.427 174.600 0.288 0.000 1.161 115 S CA -0.618 57.721 58.200 0.232 0.000 0.817 115 S CB 0.509 63.791 63.200 0.136 0.000 1.131 115 S HN 0.186 nan 8.310 nan 0.000 0.467 116 V N 1.395 121.470 119.914 0.268 0.000 2.287 116 V HA -0.155 3.969 4.120 0.006 0.000 0.248 116 V C 2.761 178.961 176.094 0.177 0.000 1.053 116 V CA 2.484 64.898 62.300 0.189 0.000 1.027 116 V CB -1.108 30.762 31.823 0.078 0.000 0.646 116 V HN 1.030 nan 8.190 nan 0.000 0.447 117 E N 0.175 120.483 120.200 0.180 0.000 2.097 117 E HA -0.290 4.064 4.350 0.006 0.000 0.196 117 E C 2.283 178.955 176.600 0.119 0.000 1.000 117 E CA 1.674 58.164 56.400 0.150 0.000 0.804 117 E CB -0.044 29.736 29.700 0.134 0.000 0.740 117 E HN 0.590 nan 8.360 nan 0.000 0.454 118 K N 0.021 120.489 120.400 0.112 0.000 2.057 118 K HA -0.092 4.232 4.320 0.006 0.000 0.206 118 K C 2.243 178.901 176.600 0.096 0.000 1.050 118 K CA 1.188 57.526 56.287 0.085 0.000 0.935 118 K CB -0.101 32.432 32.500 0.054 0.000 0.715 118 K HN 0.204 nan 8.250 nan 0.000 0.439 119 I N 1.336 121.987 120.570 0.135 0.000 2.163 119 I HA -0.321 3.853 4.170 0.006 0.000 0.243 119 I C 2.191 178.354 176.117 0.076 0.000 1.085 119 I CA 1.386 62.757 61.300 0.118 0.000 1.347 119 I CB -0.288 37.787 38.000 0.125 0.000 1.044 119 I HN 0.121 nan 8.210 nan 0.000 0.408 120 L N -0.077 121.197 121.223 0.085 0.000 2.093 120 L HA -0.195 4.149 4.340 0.006 0.000 0.208 120 L C 2.509 179.430 176.870 0.086 0.000 1.085 120 L CA 1.152 56.042 54.840 0.083 0.000 0.755 120 L CB -0.474 41.650 42.059 0.107 0.000 0.904 120 L HN 0.273 nan 8.230 nan 0.000 0.435 121 L N -1.082 120.191 121.223 0.083 0.000 2.093 121 L HA -0.199 4.145 4.340 0.006 0.000 0.208 121 L C 2.838 179.745 176.870 0.061 0.000 1.085 121 L CA 1.164 56.048 54.840 0.073 0.000 0.755 121 L CB -0.485 41.614 42.059 0.067 0.000 0.904 121 L HN 0.204 nan 8.230 nan 0.000 0.435 122 S N -0.497 115.236 115.700 0.055 0.000 2.382 122 S HA -0.143 4.330 4.470 0.006 0.000 0.228 122 S C 1.955 176.575 174.600 0.034 0.000 1.027 122 S CA 1.242 59.468 58.200 0.042 0.000 0.991 122 S CB -0.096 63.129 63.200 0.041 0.000 0.823 122 S HN 0.190 nan 8.310 nan 0.000 0.469 123 V N 1.341 121.278 119.914 0.039 0.000 2.358 123 V HA -0.103 4.021 4.120 0.006 0.000 0.246 123 V C 2.442 178.555 176.094 0.031 0.000 1.047 123 V CA 1.620 63.938 62.300 0.029 0.000 1.035 123 V CB -0.706 31.155 31.823 0.064 0.000 0.658 123 V HN 0.399 nan 8.190 nan 0.000 0.452 124 V N -0.040 119.914 119.914 0.068 0.000 2.332 124 V HA -0.273 3.850 4.120 0.006 0.000 0.248 124 V C 2.588 178.718 176.094 0.061 0.000 1.055 124 V CA 2.450 64.797 62.300 0.078 0.000 1.038 124 V CB -0.737 31.142 31.823 0.094 0.000 0.651 124 V HN 0.561 nan 8.190 nan 0.000 0.450 125 S N -0.624 115.108 115.700 0.052 0.000 2.368 125 S HA -0.247 4.227 4.470 0.006 0.000 0.225 125 S C 1.931 176.559 174.600 0.047 0.000 1.030 125 S CA 2.091 60.322 58.200 0.052 0.000 0.999 125 S CB -0.414 62.813 63.200 0.044 0.000 0.844 125 S HN 0.605 nan 8.310 nan 0.000 0.459 126 M N 1.063 120.674 119.600 0.017 0.000 2.149 126 M HA -0.124 4.359 4.480 0.006 0.000 0.261 126 M C 1.717 178.047 176.300 0.051 0.000 1.064 126 M CA 1.523 56.822 55.300 -0.001 0.000 1.102 126 M CB -0.313 32.235 32.600 -0.086 0.000 1.369 126 M HN 0.286 nan 8.290 nan 0.000 0.408 127 L N 0.057 121.266 121.223 -0.023 0.000 2.027 127 L HA -0.138 4.206 4.340 0.006 0.000 0.206 127 L C 2.801 179.843 176.870 0.287 0.000 1.074 127 L CA 1.238 56.110 54.840 0.053 0.000 0.745 127 L CB -1.002 41.008 42.059 -0.082 0.000 0.898 127 L HN 0.398 nan 8.230 nan 0.000 0.433 128 A N -0.299 122.634 122.820 0.188 0.000 1.930 128 A HA -0.137 4.186 4.320 0.006 0.000 0.217 128 A C 1.093 178.775 177.584 0.162 0.000 1.175 128 A CA 1.226 53.373 52.037 0.183 0.000 0.627 128 A CB -0.221 18.851 19.000 0.120 0.000 0.815 128 A HN 0.462 nan 8.150 nan 0.000 0.443 129 E N -0.178 120.086 120.200 0.107 0.000 3.406 129 E HA 0.227 4.581 4.350 0.006 0.000 0.210 129 E C -2.680 173.865 176.600 -0.090 0.000 1.167 129 E CA -2.104 54.329 56.400 0.056 0.000 1.132 129 E CB 0.691 30.431 29.700 0.067 0.000 1.309 129 E HN 0.149 nan 8.360 nan 0.000 0.424 130 P HA -0.145 nan 4.420 nan 0.000 0.235 130 P C -0.759 176.070 177.300 -0.785 0.000 1.080 130 P CA 0.561 63.117 63.100 -0.906 0.000 1.096 130 P CB -0.352 30.009 31.700 -2.233 0.000 1.085 131 N N 2.420 120.926 118.700 -0.322 0.000 2.527 131 N HA 0.092 4.835 4.740 0.006 0.000 0.236 131 N C -0.706 174.711 175.510 -0.156 0.000 0.999 131 N CA -0.704 52.251 53.050 -0.158 0.000 0.935 131 N CB 0.197 38.660 38.487 -0.038 0.000 1.132 131 N HN -0.018 nan 8.380 nan 0.000 0.511 132 D N 2.862 123.152 120.400 -0.183 0.000 2.429 132 D HA -0.045 4.598 4.640 0.006 0.000 0.253 132 D C 0.868 177.136 176.300 -0.054 0.000 1.294 132 D CA 0.344 54.262 54.000 -0.138 0.000 1.063 132 D CB 0.401 41.142 40.800 -0.097 0.000 1.096 132 D HN 0.803 nan 8.370 nan 0.000 0.516 133 E N -0.196 119.987 120.200 -0.028 0.000 2.465 133 E HA -0.030 4.323 4.350 0.006 0.000 0.209 133 E C 0.771 177.378 176.600 0.011 0.000 0.951 133 E CA -0.030 56.391 56.400 0.035 0.000 0.997 133 E CB 0.298 30.058 29.700 0.101 0.000 1.025 133 E HN 0.239 nan 8.360 nan 0.000 0.500 134 S N -0.690 114.964 115.700 -0.076 0.000 2.628 134 S HA 0.312 4.785 4.470 0.006 0.000 0.246 134 S C 1.606 176.064 174.600 -0.236 0.000 1.062 134 S CA 0.177 58.244 58.200 -0.222 0.000 1.028 134 S CB 0.586 63.652 63.200 -0.223 0.000 0.985 134 S HN 0.457 nan 8.310 nan 0.000 0.551 135 G N 1.871 110.559 108.800 -0.186 0.000 2.321 135 G HA2 -0.236 3.728 3.960 0.006 0.000 0.287 135 G HA3 -0.236 3.728 3.960 0.006 0.000 0.287 135 G C 1.022 175.783 174.900 -0.233 0.000 1.018 135 G CA 0.447 45.443 45.100 -0.173 0.000 0.855 135 G HN 1.195 nan 8.290 nan 0.000 0.507 136 A N -0.099 122.484 122.820 -0.395 0.000 1.908 136 A HA -0.022 4.302 4.320 0.006 0.000 0.218 136 A C 1.573 178.896 177.584 -0.434 0.000 1.181 136 A CA 1.773 53.342 52.037 -0.779 0.000 0.627 136 A CB -0.086 18.155 19.000 -1.265 0.000 0.818 136 A HN 0.795 nan 8.150 nan 0.000 0.445 137 N N 0.382 118.910 118.700 -0.287 0.000 2.609 137 N HA 0.255 4.999 4.740 0.006 0.000 0.234 137 N C 0.953 176.384 175.510 -0.133 0.000 1.001 137 N CA 0.357 53.309 53.050 -0.162 0.000 0.926 137 N CB 1.422 39.791 38.487 -0.197 0.000 1.130 137 N HN 0.183 nan 8.380 nan 0.000 0.510 138 V N 1.135 121.010 119.914 -0.064 0.000 2.332 138 V HA -0.183 3.940 4.120 0.006 0.000 0.248 138 V C 1.363 177.447 176.094 -0.017 0.000 1.055 138 V CA 1.702 63.978 62.300 -0.039 0.000 1.038 138 V CB -0.435 31.384 31.823 -0.007 0.000 0.651 138 V HN 0.337 nan 8.190 nan 0.000 0.450 139 D N 1.380 121.791 120.400 0.017 0.000 2.097 139 D HA -0.055 4.588 4.640 0.006 0.000 0.195 139 D C 2.296 178.636 176.300 0.066 0.000 0.989 139 D CA 2.098 56.154 54.000 0.094 0.000 0.827 139 D CB -0.529 40.392 40.800 0.202 0.000 0.966 139 D HN 0.608 nan 8.370 nan 0.000 0.456 140 A N 0.119 122.807 122.820 -0.219 0.000 1.930 140 A HA -0.124 4.200 4.320 0.006 0.000 0.217 140 A C 2.354 179.866 177.584 -0.120 0.000 1.175 140 A CA 1.647 53.395 52.037 -0.481 0.000 0.627 140 A CB -0.488 17.958 19.000 -0.924 0.000 0.815 140 A HN 0.142 nan 8.150 nan 0.000 0.443 141 S N -0.023 115.604 115.700 -0.122 0.000 2.348 141 S HA -0.158 4.315 4.470 0.006 0.000 0.221 141 S C 1.978 176.592 174.600 0.022 0.000 1.033 141 S CA 1.617 59.775 58.200 -0.070 0.000 1.010 141 S CB -0.250 62.901 63.200 -0.082 0.000 0.891 141 S HN 0.624 nan 8.310 nan 0.000 0.442 142 K N 0.744 121.161 120.400 0.028 0.000 2.057 142 K HA -0.032 4.292 4.320 0.006 0.000 0.207 142 K C 2.272 178.914 176.600 0.069 0.000 1.049 142 K CA 1.193 57.506 56.287 0.043 0.000 0.931 142 K CB -0.263 32.264 32.500 0.044 0.000 0.714 142 K HN 0.344 nan 8.250 nan 0.000 0.440 143 M N 0.275 119.961 119.600 0.145 0.000 2.175 143 M HA -0.142 4.342 4.480 0.006 0.000 0.264 143 M C 1.975 178.351 176.300 0.127 0.000 1.063 143 M CA 1.340 56.757 55.300 0.195 0.000 1.119 143 M CB -0.143 32.696 32.600 0.399 0.000 1.377 143 M HN 0.376 nan 8.290 nan 0.000 0.415 144 W N 1.331 122.550 121.300 -0.135 0.000 2.374 144 W HA -0.232 4.432 4.660 0.007 0.000 0.288 144 W C 2.104 178.461 176.519 -0.271 0.000 1.218 144 W CA 1.534 58.627 57.345 -0.421 0.000 1.245 144 W CB -0.298 28.780 29.460 -0.637 0.000 1.126 144 W HN 0.302 nan 8.180 nan 0.000 0.545 145 R N 0.025 120.450 120.500 -0.125 0.000 2.090 145 R HA -0.082 4.262 4.340 0.006 0.000 0.219 145 R C 1.428 177.624 176.300 -0.173 0.000 1.100 145 R CA 1.719 57.719 56.100 -0.167 0.000 0.991 145 R CB -0.321 29.956 30.300 -0.040 0.000 0.893 145 R HN -0.067 nan 8.270 nan 0.000 0.443 146 D N -0.663 119.672 120.400 -0.108 0.000 2.388 146 D HA 0.016 4.660 4.640 0.006 0.000 0.208 146 D C -0.279 175.965 176.300 -0.093 0.000 1.035 146 D CA 0.653 54.603 54.000 -0.083 0.000 0.875 146 D CB 0.566 41.345 40.800 -0.035 0.000 0.984 146 D HN 0.085 nan 8.370 nan 0.000 0.508 147 D N -0.199 120.141 120.400 -0.101 0.000 2.968 147 D HA 0.093 4.736 4.640 0.006 0.000 0.301 147 D C 1.244 177.460 176.300 -0.141 0.000 1.226 147 D CA -0.236 53.712 54.000 -0.088 0.000 0.746 147 D CB 0.459 41.249 40.800 -0.017 0.000 1.278 147 D HN -0.294 nan 8.370 nan 0.000 0.544 148 R N 0.601 120.913 120.500 -0.313 0.000 2.113 148 R HA -0.151 4.193 4.340 0.006 0.000 0.244 148 R C 1.480 177.441 176.300 -0.566 0.000 1.142 148 R CA 1.764 57.512 56.100 -0.586 0.000 0.953 148 R CB 0.066 29.918 30.300 -0.747 0.000 0.860 148 R HN 0.162 nan 8.270 nan 0.000 0.438 149 E N 0.156 120.186 120.200 -0.283 0.000 2.153 149 E HA -0.243 4.111 4.350 0.006 0.000 0.194 149 E C 1.861 178.456 176.600 -0.008 0.000 0.988 149 E CA 1.350 57.705 56.400 -0.075 0.000 0.811 149 E CB -0.200 29.506 29.700 0.010 0.000 0.746 149 E HN 0.602 nan 8.360 nan 0.000 0.466 150 Q N -0.354 119.433 119.800 -0.022 0.000 2.123 150 Q HA -0.118 4.225 4.340 0.006 0.000 0.199 150 Q C 2.037 178.066 176.000 0.047 0.000 0.966 150 Q CA 0.770 56.581 55.803 0.014 0.000 0.845 150 Q CB -0.226 28.519 28.738 0.011 0.000 0.907 150 Q HN 0.211 nan 8.270 nan 0.000 0.439 151 F N -0.008 119.897 119.950 -0.075 0.000 2.126 151 F HA -0.270 4.260 4.527 0.005 0.000 0.299 151 F C 1.294 177.126 175.800 0.053 0.000 1.096 151 F CA 1.451 59.475 58.000 0.040 0.000 1.255 151 F CB -0.204 38.822 39.000 0.045 0.000 0.997 151 F HN 0.162 nan 8.300 nan 0.000 0.479 152 Y N 0.901 121.343 120.300 0.236 0.000 2.224 152 Y HA -0.181 4.372 4.550 0.006 0.000 0.289 152 Y C 2.328 178.190 175.900 -0.064 0.000 1.146 152 Y CA 1.003 59.149 58.100 0.077 0.000 1.182 152 Y CB -1.082 37.425 38.460 0.079 0.000 0.983 152 Y HN -0.002 nan 8.280 nan 0.000 0.524 153 K N -0.070 120.389 120.400 0.098 0.000 2.002 153 K HA -0.132 4.192 4.320 0.006 0.000 0.209 153 K C 1.971 178.527 176.600 -0.073 0.000 1.048 153 K CA 1.187 57.478 56.287 0.008 0.000 0.930 153 K CB -0.794 31.704 32.500 -0.004 0.000 0.714 153 K HN 0.261 nan 8.250 nan 0.000 0.438 154 I N 1.478 121.955 120.570 -0.155 0.000 2.264 154 I HA -0.209 3.965 4.170 0.006 0.000 0.248 154 I C 2.471 178.458 176.117 -0.216 0.000 1.111 154 I CA 1.197 62.343 61.300 -0.256 0.000 1.382 154 I CB -1.545 36.168 38.000 -0.478 0.000 1.060 154 I HN 0.050 nan 8.210 nan 0.000 0.418 155 A N 0.638 123.278 122.820 -0.301 0.000 1.902 155 A HA -0.236 4.087 4.320 0.006 0.000 0.217 155 A C 2.472 179.974 177.584 -0.135 0.000 1.181 155 A CA 1.754 53.551 52.037 -0.401 0.000 0.623 155 A CB -0.553 17.914 19.000 -0.889 0.000 0.818 155 A HN 0.376 nan 8.150 nan 0.000 0.443 156 K N -0.435 119.915 120.400 -0.083 0.000 2.097 156 K HA -0.193 4.130 4.320 0.006 0.000 0.206 156 K C 2.213 178.836 176.600 0.039 0.000 1.049 156 K CA 1.564 57.854 56.287 0.004 0.000 0.933 156 K CB -0.182 32.322 32.500 0.006 0.000 0.717 156 K HN 0.655 nan 8.250 nan 0.000 0.442 157 Q N 0.250 120.053 119.800 0.006 0.000 2.084 157 Q HA -0.159 4.185 4.340 0.006 0.000 0.202 157 Q C 2.066 178.107 176.000 0.068 0.000 0.978 157 Q CA 1.213 57.025 55.803 0.016 0.000 0.844 157 Q CB -0.035 28.683 28.738 -0.033 0.000 0.898 157 Q HN 0.321 nan 8.270 nan 0.000 0.426 158 I N 0.216 120.849 120.570 0.106 0.000 2.226 158 I HA -0.220 3.954 4.170 0.006 0.000 0.245 158 I C 2.324 178.633 176.117 0.320 0.000 1.100 158 I CA 1.071 62.499 61.300 0.212 0.000 1.374 158 I CB -0.994 37.187 38.000 0.302 0.000 1.057 158 I HN 0.080 nan 8.210 nan 0.000 0.413 159 V N 0.846 120.957 119.914 0.329 0.000 2.255 159 V HA -0.319 3.804 4.120 0.006 0.000 0.247 159 V C 2.586 178.767 176.094 0.145 0.000 1.051 159 V CA 1.827 64.288 62.300 0.270 0.000 1.018 159 V CB -0.805 31.152 31.823 0.223 0.000 0.641 159 V HN 0.461 nan 8.190 nan 0.000 0.445 160 Q N -0.351 119.516 119.800 0.113 0.000 2.096 160 Q HA -0.271 4.073 4.340 0.006 0.000 0.204 160 Q C 2.356 178.396 176.000 0.067 0.000 0.982 160 Q CA 1.803 57.650 55.803 0.073 0.000 0.850 160 Q CB -0.274 28.497 28.738 0.054 0.000 0.901 160 Q HN 0.604 nan 8.270 nan 0.000 0.422 161 K N 0.416 120.866 120.400 0.083 0.000 2.063 161 K HA -0.145 4.179 4.320 0.006 0.000 0.208 161 K C 2.396 179.045 176.600 0.082 0.000 1.048 161 K CA 1.602 57.936 56.287 0.077 0.000 0.928 161 K CB -0.203 32.347 32.500 0.084 0.000 0.713 161 K HN 0.201 nan 8.250 nan 0.000 0.442 162 S N 0.918 116.684 115.700 0.110 0.000 2.447 162 S HA -0.071 4.403 4.470 0.006 0.000 0.233 162 S C 1.769 176.375 174.600 0.010 0.000 1.006 162 S CA 0.827 59.072 58.200 0.074 0.000 0.957 162 S CB -0.295 62.926 63.200 0.034 0.000 0.773 162 S HN 0.217 nan 8.310 nan 0.000 0.507 163 L N 0.641 121.872 121.223 0.013 0.000 2.567 163 L HA 0.343 4.687 4.340 0.006 0.000 0.225 163 L C 1.921 178.799 176.870 0.013 0.000 1.119 163 L CA 0.327 55.169 54.840 0.003 0.000 0.871 163 L CB -0.619 41.445 42.059 0.008 0.000 1.036 163 L HN 0.570 nan 8.230 nan 0.000 0.459 164 G N 0.622 109.437 108.800 0.024 0.000 2.148 164 G HA2 -0.275 3.689 3.960 0.006 0.000 0.254 164 G HA3 -0.275 3.689 3.960 0.006 0.000 0.254 164 G C 0.295 175.206 174.900 0.019 0.000 0.981 164 G CA 0.234 45.348 45.100 0.023 0.000 0.670 164 G HN 0.239 nan 8.290 nan 0.000 0.528 165 L N 0.000 121.235 121.223 0.021 0.000 2.949 165 L HA 0.000 4.344 4.340 0.006 0.000 0.249 165 L CA 0.000 54.851 54.840 0.018 0.000 0.813 165 L CB 0.000 42.070 42.059 0.018 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502