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 2iu7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 4.482 125.057 120.570 0.009 0.000 2.872 2 I HA 0.176 4.348 4.170 0.004 0.000 0.291 2 I C -0.655 175.468 176.117 0.009 0.000 1.216 2 I CA 0.597 61.903 61.300 0.011 0.000 1.424 2 I CB 0.325 38.332 38.000 0.012 0.000 1.351 2 I HN 0.630 nan 8.210 nan 0.000 0.592 3 Q N 5.879 125.686 119.800 0.011 0.000 2.359 3 Q HA 0.455 4.797 4.340 0.004 0.000 0.274 3 Q C -1.187 174.818 176.000 0.008 0.000 1.074 3 Q CA -0.736 55.072 55.803 0.008 0.000 0.810 3 Q CB 2.181 30.924 28.738 0.008 0.000 1.342 3 Q HN 0.749 nan 8.270 nan 0.000 0.427 4 S N 0.915 116.618 115.700 0.005 0.000 2.570 4 S HA 0.652 5.124 4.470 0.004 0.000 0.286 4 S C -0.428 174.172 174.600 0.001 0.000 1.099 4 S CA -0.883 57.319 58.200 0.004 0.000 0.913 4 S CB 2.430 65.632 63.200 0.003 0.000 1.085 4 S HN 0.363 nan 8.310 nan 0.000 0.480 5 Q N 0.744 120.543 119.800 -0.001 0.000 2.193 5 Q HA 0.526 4.869 4.340 0.004 0.000 0.246 5 Q C 0.636 176.634 176.000 -0.004 0.000 0.959 5 Q CA -0.538 55.263 55.803 -0.003 0.000 0.904 5 Q CB 1.679 30.414 28.738 -0.005 0.000 1.238 5 Q HN 0.937 nan 8.270 nan 0.000 0.469 6 I N -2.697 117.871 120.570 -0.004 0.000 4.526 6 I HA 0.352 4.525 4.170 0.004 0.000 0.330 6 I C 0.087 176.201 176.117 -0.006 0.000 1.323 6 I CA -0.257 61.040 61.300 -0.005 0.000 1.218 6 I CB 0.717 38.715 38.000 -0.004 0.000 1.233 6 I HN 0.245 nan 8.210 nan 0.000 0.430 7 N N 2.315 121.012 118.700 -0.006 0.000 2.491 7 N HA 0.281 5.023 4.740 0.004 0.000 0.274 7 N C 0.893 176.399 175.510 -0.008 0.000 1.023 7 N CA -0.804 52.242 53.050 -0.006 0.000 0.902 7 N CB 1.493 39.977 38.487 -0.005 0.000 1.267 7 N HN 0.288 nan 8.380 nan 0.000 0.503 8 R N 2.828 123.322 120.500 -0.009 0.000 2.193 8 R HA -0.037 4.306 4.340 0.004 0.000 0.229 8 R C 0.219 176.513 176.300 -0.010 0.000 1.110 8 R CA 0.915 57.008 56.100 -0.012 0.000 0.988 8 R CB -0.295 29.996 30.300 -0.014 0.000 0.871 8 R HN 0.363 nan 8.270 nan 0.000 0.458 9 N N 1.201 119.897 118.700 -0.007 0.000 2.289 9 N HA -0.101 4.642 4.740 0.004 0.000 0.184 9 N C 1.726 177.233 175.510 -0.004 0.000 1.016 9 N CA 1.144 54.191 53.050 -0.005 0.000 0.872 9 N CB -0.152 38.333 38.487 -0.004 0.000 0.973 9 N HN 0.304 nan 8.380 nan 0.000 0.433 10 I N 0.864 121.431 120.570 -0.005 0.000 2.142 10 I HA -0.198 3.974 4.170 0.004 0.000 0.240 10 I C 2.296 178.411 176.117 -0.004 0.000 1.078 10 I CA 1.040 62.338 61.300 -0.003 0.000 1.343 10 I CB -0.020 37.978 38.000 -0.003 0.000 1.046 10 I HN -0.010 nan 8.210 nan 0.000 0.405 11 R N 0.325 120.821 120.500 -0.007 0.000 2.148 11 R HA 0.034 4.376 4.340 0.004 0.000 0.223 11 R C 2.186 178.482 176.300 -0.007 0.000 1.088 11 R CA 0.984 57.079 56.100 -0.009 0.000 0.985 11 R CB -0.518 29.773 30.300 -0.015 0.000 0.880 11 R HN 0.405 nan 8.270 nan 0.000 0.451 12 L N 0.413 121.632 121.223 -0.007 0.000 2.109 12 L HA -0.131 4.212 4.340 0.004 0.000 0.207 12 L C 1.704 178.575 176.870 0.001 0.000 1.086 12 L CA 0.999 55.837 54.840 -0.004 0.000 0.760 12 L CB -0.397 41.658 42.059 -0.006 0.000 0.910 12 L HN 0.018 nan 8.230 nan 0.000 0.437 13 D N 0.289 120.690 120.400 0.001 0.000 2.123 13 D HA -0.197 4.446 4.640 0.004 0.000 0.196 13 D C 2.048 178.351 176.300 0.005 0.000 0.992 13 D CA 1.105 55.107 54.000 0.003 0.000 0.833 13 D CB -0.142 40.659 40.800 0.002 0.000 0.954 13 D HN 0.110 nan 8.370 nan 0.000 0.455 14 L N 0.979 122.204 121.223 0.004 0.000 2.046 14 L HA -0.088 4.254 4.340 0.004 0.000 0.208 14 L C 2.110 178.986 176.870 0.012 0.000 1.077 14 L CA 1.846 56.690 54.840 0.006 0.000 0.747 14 L CB -0.941 41.120 42.059 0.004 0.000 0.896 14 L HN -0.016 nan 8.230 nan 0.000 0.432 15 A N -0.553 122.274 122.820 0.012 0.000 1.892 15 A HA -0.268 4.054 4.320 0.004 0.000 0.218 15 A C 2.008 179.611 177.584 0.031 0.000 1.188 15 A CA 2.094 54.146 52.037 0.025 0.000 0.631 15 A CB -0.972 18.039 19.000 0.018 0.000 0.822 15 A HN 0.575 nan 8.150 nan 0.000 0.447 16 D N 0.018 120.431 120.400 0.022 0.000 2.123 16 D HA -0.084 4.559 4.640 0.004 0.000 0.196 16 D C 2.236 178.547 176.300 0.017 0.000 0.992 16 D CA 1.603 55.616 54.000 0.021 0.000 0.833 16 D CB -0.533 40.276 40.800 0.015 0.000 0.954 16 D HN 0.455 nan 8.370 nan 0.000 0.455 17 A N 0.766 123.594 122.820 0.012 0.000 1.902 17 A HA -0.131 4.192 4.320 0.004 0.000 0.217 17 A C 2.401 179.989 177.584 0.007 0.000 1.181 17 A CA 0.829 52.871 52.037 0.007 0.000 0.623 17 A CB -0.701 18.303 19.000 0.006 0.000 0.818 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 I N -0.275 120.303 120.570 0.014 0.000 2.179 18 I HA -0.266 3.906 4.170 0.004 0.000 0.242 18 I C 2.331 178.451 176.117 0.005 0.000 1.088 18 I CA 1.175 62.483 61.300 0.014 0.000 1.357 18 I CB -0.279 37.740 38.000 0.032 0.000 1.051 18 I HN 0.305 nan 8.210 nan 0.000 0.409 19 L N -0.310 120.926 121.223 0.023 0.000 2.083 19 L HA -0.224 4.118 4.340 0.004 0.000 0.209 19 L C 2.532 179.396 176.870 -0.011 0.000 1.083 19 L CA 0.821 55.670 54.840 0.015 0.000 0.752 19 L CB -0.524 41.567 42.059 0.055 0.000 0.899 19 L HN 0.292 nan 8.230 nan 0.000 0.433 20 L N -0.569 120.652 121.223 -0.004 0.000 1.994 20 L HA -0.202 4.140 4.340 0.004 0.000 0.208 20 L C 2.795 179.653 176.870 -0.020 0.000 1.071 20 L CA 1.990 56.824 54.840 -0.009 0.000 0.745 20 L CB -0.667 41.390 42.059 -0.003 0.000 0.892 20 L HN 0.166 nan 8.230 nan 0.000 0.431 21 S N -0.641 115.047 115.700 -0.020 0.000 2.359 21 S HA -0.339 4.134 4.470 0.004 0.000 0.223 21 S C 2.240 176.813 174.600 -0.045 0.000 1.039 21 S CA 2.052 60.236 58.200 -0.026 0.000 1.042 21 S CB -0.438 62.749 63.200 -0.020 0.000 0.915 21 S HN 0.514 nan 8.310 nan 0.000 0.439 22 K N 0.465 120.826 120.400 -0.065 0.000 2.044 22 K HA -0.139 4.184 4.320 0.004 0.000 0.210 22 K C 2.157 178.695 176.600 -0.104 0.000 1.049 22 K CA 1.504 57.723 56.287 -0.113 0.000 0.927 22 K CB -0.582 31.805 32.500 -0.188 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.443 23 A N 1.053 123.826 122.820 -0.077 0.000 1.930 23 A HA -0.144 4.179 4.320 0.004 0.000 0.217 23 A C 1.877 179.435 177.584 -0.043 0.000 1.175 23 A CA 1.593 53.595 52.037 -0.059 0.000 0.627 23 A CB -0.314 18.664 19.000 -0.036 0.000 0.815 23 A HN 0.328 nan 8.150 nan 0.000 0.443 24 K N -0.143 120.235 120.400 -0.036 0.000 2.097 24 K HA -0.109 4.214 4.320 0.004 0.000 0.206 24 K C 1.584 178.166 176.600 -0.031 0.000 1.049 24 K CA 1.600 57.871 56.287 -0.027 0.000 0.933 24 K CB -0.115 32.372 32.500 -0.022 0.000 0.717 24 K HN 0.398 nan 8.250 nan 0.000 0.442 25 K N 0.498 120.874 120.400 -0.040 0.000 2.444 25 K HA -0.039 4.284 4.320 0.004 0.000 0.193 25 K C -0.224 176.348 176.600 -0.046 0.000 1.024 25 K CA 0.255 56.519 56.287 -0.040 0.000 1.077 25 K CB 0.267 32.742 32.500 -0.042 0.000 0.833 25 K HN 0.025 nan 8.250 nan 0.000 0.517 26 D N 1.174 121.542 120.400 -0.053 0.000 2.708 26 D HA -0.172 4.470 4.640 0.004 0.000 0.236 26 D C -1.024 175.233 176.300 -0.071 0.000 1.146 26 D CA 0.574 54.540 54.000 -0.056 0.000 0.662 26 D CB -1.059 39.719 40.800 -0.037 0.000 1.059 26 D HN 0.153 nan 8.370 nan 0.000 0.428 27 L N -0.020 121.141 121.223 -0.103 0.000 2.379 27 L HA 0.510 4.852 4.340 0.004 0.000 0.269 27 L C 1.168 177.926 176.870 -0.186 0.000 1.084 27 L CA -0.602 54.165 54.840 -0.121 0.000 0.802 27 L CB 1.573 43.558 42.059 -0.123 0.000 1.175 27 L HN 0.197 nan 8.230 nan 0.000 0.448 28 S N -0.173 115.436 115.700 -0.153 0.000 2.651 28 S HA 0.421 4.893 4.470 0.004 0.000 0.291 28 S C 0.688 175.172 174.600 -0.193 0.000 1.141 28 S CA -0.664 57.438 58.200 -0.164 0.000 1.027 28 S CB 0.949 64.129 63.200 -0.034 0.000 1.043 28 S HN 0.441 nan 8.310 nan 0.000 0.530 29 F N 0.870 120.825 119.950 0.008 0.000 2.216 29 F HA 0.008 4.538 4.527 0.004 0.000 0.300 29 F C 2.805 178.612 175.800 0.011 0.000 1.085 29 F CA 1.255 59.260 58.000 0.008 0.000 1.326 29 F CB -0.675 38.328 39.000 0.006 0.000 1.027 29 F HN 0.787 nan 8.300 nan 0.000 0.497 30 A N 0.765 123.690 122.820 0.175 0.000 1.883 30 A HA -0.260 4.062 4.320 0.004 0.000 0.217 30 A C 2.166 179.790 177.584 0.068 0.000 1.186 30 A CA 2.031 54.131 52.037 0.105 0.000 0.624 30 A CB -0.922 18.124 19.000 0.077 0.000 0.822 30 A HN 0.567 nan 8.150 nan 0.000 0.444 31 E N -0.334 119.890 120.200 0.038 0.000 2.216 31 E HA -0.079 4.273 4.350 0.004 0.000 0.192 31 E C 1.834 178.448 176.600 0.022 0.000 0.988 31 E CA 0.984 57.396 56.400 0.020 0.000 0.834 31 E CB -0.415 29.284 29.700 -0.001 0.000 0.772 31 E HN 0.615 nan 8.360 nan 0.000 0.479 32 I N 1.918 122.503 120.570 0.025 0.000 2.226 32 I HA -0.237 3.936 4.170 0.004 0.000 0.245 32 I C 2.687 178.843 176.117 0.064 0.000 1.100 32 I CA 1.322 62.644 61.300 0.036 0.000 1.374 32 I CB -0.257 37.765 38.000 0.036 0.000 1.057 32 I HN 0.228 nan 8.210 nan 0.000 0.413 33 A N -0.378 122.496 122.820 0.089 0.000 1.968 33 A HA -0.174 4.149 4.320 0.004 0.000 0.217 33 A C 1.040 178.661 177.584 0.062 0.000 1.169 33 A CA 0.590 52.679 52.037 0.088 0.000 0.638 33 A CB -0.607 18.455 19.000 0.103 0.000 0.812 33 A HN 0.395 nan 8.150 nan 0.000 0.446 34 D N -1.002 119.428 120.400 0.050 0.000 2.586 34 D HA 0.315 4.957 4.640 0.004 0.000 0.234 34 D C 1.288 177.605 176.300 0.029 0.000 1.132 34 D CA 1.858 55.879 54.000 0.034 0.000 0.860 34 D CB 0.037 40.854 40.800 0.027 0.000 1.159 34 D HN 0.641 nan 8.370 nan 0.000 0.490 35 G N 2.424 111.239 108.800 0.024 0.000 2.195 35 G HA2 -0.336 3.626 3.960 0.004 0.000 0.246 35 G HA3 -0.336 3.626 3.960 0.004 0.000 0.246 35 G C 1.120 176.033 174.900 0.022 0.000 0.984 35 G CA 0.892 46.004 45.100 0.019 0.000 0.633 35 G HN 0.780 nan 8.290 nan 0.000 0.525 36 T N -1.759 112.814 114.554 0.032 0.000 3.067 36 T HA 0.409 4.761 4.350 0.004 0.000 0.257 36 T C 2.569 177.283 174.700 0.024 0.000 1.105 36 T CA 1.742 63.864 62.100 0.036 0.000 1.104 36 T CB 0.169 69.073 68.868 0.060 0.000 0.925 36 T HN 2.225 nan 8.240 nan 0.000 0.498 37 G N 1.161 109.971 108.800 0.016 0.000 2.179 37 G HA2 -0.207 3.756 3.960 0.004 0.000 0.260 37 G HA3 -0.207 3.756 3.960 0.004 0.000 0.260 37 G C -0.089 174.805 174.900 -0.009 0.000 0.977 37 G CA 0.336 45.436 45.100 -0.000 0.000 0.641 37 G HN 0.641 nan 8.290 nan 0.000 0.533 38 L N 0.371 121.603 121.223 0.015 0.000 2.330 38 L HA 0.814 5.156 4.340 0.004 0.000 0.271 38 L C 0.963 177.866 176.870 0.055 0.000 1.013 38 L CA -0.778 54.073 54.840 0.018 0.000 0.816 38 L CB 1.797 43.908 42.059 0.087 0.000 1.287 38 L HN 0.246 nan 8.230 nan 0.000 0.435 39 A N 0.908 123.759 122.820 0.052 0.000 2.462 39 A HA 0.066 4.389 4.320 0.004 0.000 0.243 39 A C 1.145 178.793 177.584 0.106 0.000 1.076 39 A CA -0.083 51.991 52.037 0.061 0.000 0.773 39 A CB 0.284 19.309 19.000 0.042 0.000 1.010 39 A HN 0.970 nan 8.150 nan 0.000 0.493 40 E N 1.672 121.915 120.200 0.072 0.000 2.097 40 E HA -0.247 4.106 4.350 0.004 0.000 0.196 40 E C 2.017 178.642 176.600 0.042 0.000 1.000 40 E CA 1.582 58.025 56.400 0.070 0.000 0.804 40 E CB -0.124 29.610 29.700 0.057 0.000 0.740 40 E HN 0.822 nan 8.360 nan 0.000 0.454 41 A N 0.284 123.123 122.820 0.031 0.000 1.930 41 A HA -0.159 4.163 4.320 0.004 0.000 0.217 41 A C 1.935 179.529 177.584 0.017 0.000 1.175 41 A CA 1.105 53.136 52.037 -0.010 0.000 0.627 41 A CB -0.733 18.261 19.000 -0.010 0.000 0.815 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 F N 0.578 120.506 119.950 -0.037 0.000 2.113 42 F HA -0.131 4.399 4.527 0.005 0.000 0.297 42 F C 2.275 178.066 175.800 -0.014 0.000 1.103 42 F CA 1.967 59.954 58.000 -0.022 0.000 1.248 42 F CB -0.231 38.761 39.000 -0.014 0.000 0.999 42 F HN 0.028 nan 8.300 nan 0.000 0.475 43 V N -0.168 119.825 119.914 0.133 0.000 2.295 43 V HA -0.323 3.799 4.120 0.004 0.000 0.246 43 V C 2.307 178.379 176.094 -0.037 0.000 1.049 43 V CA 2.408 64.748 62.300 0.066 0.000 1.024 43 V CB -1.227 30.678 31.823 0.137 0.000 0.648 43 V HN 0.423 nan 8.190 nan 0.000 0.447 44 T N 0.587 115.108 114.554 -0.054 0.000 2.684 44 T HA -0.202 4.150 4.350 0.004 0.000 0.267 44 T C 2.088 176.663 174.700 -0.208 0.000 1.036 44 T CA 1.752 63.753 62.100 -0.165 0.000 1.148 44 T CB -0.527 68.106 68.868 -0.392 0.000 0.863 44 T HN 0.577 nan 8.240 nan 0.000 0.436 45 A N 1.473 124.152 122.820 -0.235 0.000 1.940 45 A HA 0.080 4.402 4.320 0.004 0.000 0.219 45 A C 2.643 180.078 177.584 -0.249 0.000 1.176 45 A CA 1.981 53.872 52.037 -0.242 0.000 0.631 45 A CB -1.132 17.712 19.000 -0.259 0.000 0.814 45 A HN 0.527 nan 8.150 nan 0.000 0.446 46 A N -0.107 122.519 122.820 -0.324 0.000 1.877 46 A HA -0.064 4.258 4.320 0.004 0.000 0.216 46 A C 2.151 179.668 177.584 -0.111 0.000 1.186 46 A CA 1.499 53.381 52.037 -0.258 0.000 0.620 46 A CB -0.695 18.133 19.000 -0.288 0.000 0.822 46 A HN 0.481 nan 8.150 nan 0.000 0.443 47 L N -0.679 120.512 121.223 -0.054 0.000 2.081 47 L HA -0.178 4.165 4.340 0.004 0.000 0.212 47 L C 1.940 178.814 176.870 0.005 0.000 1.080 47 L CA 1.053 55.904 54.840 0.018 0.000 0.754 47 L CB -0.515 41.615 42.059 0.118 0.000 0.893 47 L HN 0.369 nan 8.230 nan 0.000 0.433 48 L N -0.560 120.641 121.223 -0.036 0.000 2.612 48 L HA 0.175 4.517 4.340 0.004 0.000 0.230 48 L C 1.327 178.165 176.870 -0.052 0.000 1.140 48 L CA 0.488 55.305 54.840 -0.039 0.000 0.896 48 L CB -0.289 41.724 42.059 -0.077 0.000 1.065 48 L HN 0.489 nan 8.230 nan 0.000 0.447 49 G N -0.209 108.553 108.800 -0.063 0.000 2.157 49 G HA2 -0.219 3.743 3.960 0.004 0.000 0.239 49 G HA3 -0.219 3.743 3.960 0.004 0.000 0.239 49 G C 0.692 175.548 174.900 -0.074 0.000 0.982 49 G CA -0.069 44.997 45.100 -0.056 0.000 0.650 49 G HN 0.355 nan 8.290 nan 0.000 0.527 50 Q N -0.726 119.008 119.800 -0.110 0.000 2.189 50 Q HA 0.269 4.611 4.340 0.004 0.000 0.223 50 Q C 0.696 176.606 176.000 -0.150 0.000 0.828 50 Q CA 0.591 56.327 55.803 -0.112 0.000 0.967 50 Q CB 0.946 29.619 28.738 -0.108 0.000 1.139 50 Q HN 0.640 nan 8.270 nan 0.000 0.497 51 Q N -0.387 119.281 119.800 -0.220 0.000 2.553 51 Q HA 0.720 5.063 4.340 0.004 0.000 0.293 51 Q C -1.311 174.576 176.000 -0.189 0.000 1.038 51 Q CA -0.673 54.955 55.803 -0.292 0.000 0.777 51 Q CB 2.103 30.342 28.738 -0.831 0.000 1.487 51 Q HN 0.059 nan 8.270 nan 0.000 0.426 52 A N 1.407 124.190 122.820 -0.062 0.000 2.304 52 A HA 0.686 5.009 4.320 0.004 0.000 0.323 52 A C -0.504 177.147 177.584 0.113 0.000 1.195 52 A CA -0.528 51.524 52.037 0.025 0.000 0.826 52 A CB 0.374 19.414 19.000 0.068 0.000 1.184 52 A HN 0.560 nan 8.150 nan 0.000 0.496 53 L N 3.418 124.692 121.223 0.084 0.000 2.349 53 L HA 0.319 4.661 4.340 0.004 0.000 0.275 53 L C -1.978 174.965 176.870 0.121 0.000 1.115 53 L CA -1.809 53.123 54.840 0.153 0.000 0.820 53 L CB 0.877 42.996 42.059 0.100 0.000 1.135 53 L HN 0.466 nan 8.230 nan 0.000 0.445 54 P HA -0.009 nan 4.420 nan 0.000 0.269 54 P C 0.222 177.554 177.300 0.054 0.000 1.217 54 P CA -0.084 63.058 63.100 0.070 0.000 0.783 54 P CB 0.705 32.434 31.700 0.049 0.000 0.898 55 A N 1.883 124.725 122.820 0.037 0.000 1.892 55 A HA -0.249 4.073 4.320 0.004 0.000 0.218 55 A C 1.757 179.358 177.584 0.028 0.000 1.188 55 A CA 2.187 54.242 52.037 0.029 0.000 0.631 55 A CB -1.371 17.642 19.000 0.021 0.000 0.822 55 A HN 0.500 nan 8.150 nan 0.000 0.447 56 D N -0.247 120.169 120.400 0.026 0.000 2.117 56 D HA -0.012 4.631 4.640 0.004 0.000 0.197 56 D C 2.235 178.553 176.300 0.030 0.000 0.987 56 D CA 1.512 55.525 54.000 0.023 0.000 0.829 56 D CB -0.429 40.382 40.800 0.017 0.000 0.961 56 D HN 0.432 nan 8.370 nan 0.000 0.460 57 A N 0.860 123.704 122.820 0.041 0.000 1.898 57 A HA -0.007 4.315 4.320 0.004 0.000 0.216 57 A C 2.288 179.902 177.584 0.050 0.000 1.181 57 A CA 2.052 54.121 52.037 0.053 0.000 0.620 57 A CB -0.690 18.358 19.000 0.080 0.000 0.819 57 A HN 0.225 nan 8.150 nan 0.000 0.442 58 A N -0.164 122.685 122.820 0.048 0.000 1.902 58 A HA -0.163 4.160 4.320 0.004 0.000 0.217 58 A C 2.254 179.855 177.584 0.028 0.000 1.181 58 A CA 1.524 53.584 52.037 0.038 0.000 0.623 58 A CB -0.456 18.564 19.000 0.035 0.000 0.818 58 A HN 0.545 nan 8.150 nan 0.000 0.443 59 R N -0.667 119.848 120.500 0.025 0.000 2.081 59 R HA -0.027 4.315 4.340 0.004 0.000 0.235 59 R C 2.105 178.416 176.300 0.018 0.000 1.131 59 R CA 1.368 57.479 56.100 0.019 0.000 0.960 59 R CB -0.527 29.782 30.300 0.016 0.000 0.856 59 R HN 0.503 nan 8.270 nan 0.000 0.436 60 L N 0.542 121.778 121.223 0.022 0.000 1.989 60 L HA -0.193 4.149 4.340 0.004 0.000 0.211 60 L C 2.587 179.470 176.870 0.021 0.000 1.071 60 L CA 1.443 56.295 54.840 0.021 0.000 0.749 60 L CB -0.657 41.417 42.059 0.025 0.000 0.890 60 L HN 0.178 nan 8.230 nan 0.000 0.431 61 V N -2.980 116.951 119.914 0.028 0.000 2.548 61 V HA -0.017 4.105 4.120 0.004 0.000 0.249 61 V C 2.286 178.390 176.094 0.018 0.000 1.055 61 V CA 1.606 63.922 62.300 0.027 0.000 1.065 61 V CB -1.467 30.380 31.823 0.040 0.000 0.681 61 V HN 0.391 nan 8.190 nan 0.000 0.462 62 G N 0.030 108.840 108.800 0.017 0.000 2.432 62 G HA2 -0.097 3.865 3.960 0.004 0.000 0.219 62 G HA3 -0.097 3.865 3.960 0.004 0.000 0.219 62 G C 1.702 176.607 174.900 0.007 0.000 1.135 62 G CA 1.121 46.228 45.100 0.012 0.000 0.767 62 G HN 0.861 nan 8.290 nan 0.000 0.550 63 A N 0.926 123.751 122.820 0.008 0.000 1.898 63 A HA 0.033 4.355 4.320 0.004 0.000 0.216 63 A C 2.290 179.875 177.584 0.001 0.000 1.181 63 A CA 1.850 53.889 52.037 0.004 0.000 0.620 63 A CB -0.327 18.677 19.000 0.005 0.000 0.819 63 A HN 0.359 nan 8.150 nan 0.000 0.442 64 K N -0.649 119.751 120.400 0.001 0.000 2.147 64 K HA 0.024 4.346 4.320 0.004 0.000 0.205 64 K C 1.218 177.811 176.600 -0.012 0.000 1.049 64 K CA 1.159 57.443 56.287 -0.006 0.000 0.936 64 K CB -0.222 32.275 32.500 -0.005 0.000 0.722 64 K HN 0.443 nan 8.250 nan 0.000 0.446 65 L N 0.302 121.520 121.223 -0.009 0.000 2.640 65 L HA 0.069 4.411 4.340 0.004 0.000 0.230 65 L C -0.181 176.683 176.870 -0.010 0.000 1.123 65 L CA -0.214 54.618 54.840 -0.014 0.000 0.900 65 L CB 0.044 42.096 42.059 -0.011 0.000 1.146 65 L HN 0.177 nan 8.230 nan 0.000 0.484 66 D N 1.335 121.731 120.400 -0.006 0.000 2.697 66 D HA -0.204 4.439 4.640 0.004 0.000 0.238 66 D C -0.284 176.014 176.300 -0.002 0.000 1.152 66 D CA 0.614 54.611 54.000 -0.004 0.000 0.666 66 D CB -0.847 39.950 40.800 -0.006 0.000 1.037 66 D HN 0.155 nan 8.370 nan 0.000 0.423 67 L N 0.802 122.025 121.223 0.001 0.000 2.375 67 L HA 0.334 4.676 4.340 0.004 0.000 0.271 67 L C 1.258 178.130 176.870 0.003 0.000 1.107 67 L CA -0.861 53.980 54.840 0.002 0.000 0.806 67 L CB 0.773 42.835 42.059 0.005 0.000 1.146 67 L HN 0.182 nan 8.230 nan 0.000 0.447 68 D N 0.559 120.960 120.400 0.003 0.000 2.398 68 D HA 0.000 4.642 4.640 0.004 0.000 0.247 68 D C 0.684 176.986 176.300 0.004 0.000 1.227 68 D CA -0.429 53.573 54.000 0.003 0.000 0.980 68 D CB 0.683 41.484 40.800 0.002 0.000 1.106 68 D HN 0.320 nan 8.370 nan 0.000 0.493 69 E N -0.158 120.044 120.200 0.004 0.000 2.077 69 E HA -0.148 4.205 4.350 0.004 0.000 0.193 69 E C 1.377 177.981 176.600 0.005 0.000 0.989 69 E CA 1.095 57.498 56.400 0.005 0.000 0.800 69 E CB -0.286 29.416 29.700 0.004 0.000 0.746 69 E HN 0.506 nan 8.360 nan 0.000 0.452 70 D N 0.095 120.498 120.400 0.004 0.000 2.144 70 D HA -0.058 4.584 4.640 0.004 0.000 0.199 70 D C 2.004 178.307 176.300 0.005 0.000 0.984 70 D CA 0.860 54.863 54.000 0.004 0.000 0.834 70 D CB -0.185 40.617 40.800 0.003 0.000 0.955 70 D HN -0.005 nan 8.370 nan 0.000 0.465 71 S N 0.178 115.881 115.700 0.005 0.000 2.368 71 S HA -0.053 4.419 4.470 0.004 0.000 0.224 71 S C 2.180 176.785 174.600 0.008 0.000 1.029 71 S CA 0.408 58.611 58.200 0.006 0.000 0.988 71 S CB -0.091 63.112 63.200 0.006 0.000 0.838 71 S HN 0.254 nan 8.310 nan 0.000 0.462 72 I N 1.087 121.662 120.570 0.009 0.000 2.226 72 I HA -0.187 3.985 4.170 0.004 0.000 0.245 72 I C 2.291 178.415 176.117 0.012 0.000 1.100 72 I CA 0.823 62.130 61.300 0.012 0.000 1.374 72 I CB -0.284 37.723 38.000 0.012 0.000 1.057 72 I HN 0.229 nan 8.210 nan 0.000 0.413 73 L N 0.602 121.831 121.223 0.010 0.000 2.056 73 L HA -0.169 4.173 4.340 0.004 0.000 0.207 73 L C 2.302 179.178 176.870 0.009 0.000 1.078 73 L CA 1.761 56.606 54.840 0.010 0.000 0.749 73 L CB -0.439 41.625 42.059 0.008 0.000 0.901 73 L HN 0.124 nan 8.230 nan 0.000 0.433 74 L N -1.076 120.151 121.223 0.007 0.000 2.079 74 L HA -0.266 4.077 4.340 0.004 0.000 0.210 74 L C 2.480 179.353 176.870 0.004 0.000 1.081 74 L CA 1.265 56.108 54.840 0.004 0.000 0.752 74 L CB -0.532 41.528 42.059 0.002 0.000 0.896 74 L HN 0.326 nan 8.230 nan 0.000 0.433 75 L N -0.793 120.434 121.223 0.007 0.000 2.265 75 L HA -0.230 4.113 4.340 0.004 0.000 0.215 75 L C 2.283 179.161 176.870 0.013 0.000 1.117 75 L CA 1.058 55.901 54.840 0.006 0.000 0.782 75 L CB -0.286 41.781 42.059 0.012 0.000 0.914 75 L HN 0.393 nan 8.230 nan 0.000 0.441 76 Q N -1.095 118.716 119.800 0.018 0.000 2.425 76 Q HA 0.118 4.461 4.340 0.004 0.000 0.204 76 Q C 0.456 176.470 176.000 0.023 0.000 0.933 76 Q CA 0.017 55.837 55.803 0.027 0.000 0.939 76 Q CB 0.295 29.049 28.738 0.026 0.000 1.044 76 Q HN 0.457 nan 8.270 nan 0.000 0.513 77 M N 1.187 120.795 119.600 0.013 0.000 2.243 77 M HA 0.109 4.591 4.480 0.004 0.000 0.341 77 M C -0.079 176.227 176.300 0.010 0.000 1.130 77 M CA -0.331 54.975 55.300 0.010 0.000 1.162 77 M CB 0.687 33.289 32.600 0.004 0.000 1.497 77 M HN -0.015 nan 8.290 nan 0.000 0.456 78 I N 5.161 125.738 120.570 0.012 0.000 2.581 78 I HA 0.111 4.283 4.170 0.004 0.000 0.285 78 I C -1.797 174.320 176.117 -0.000 0.000 1.129 78 I CA -2.381 58.925 61.300 0.011 0.000 1.397 78 I CB -0.762 37.247 38.000 0.015 0.000 1.399 78 I HN 0.315 nan 8.210 nan 0.000 0.537 79 P HA 0.086 nan 4.420 nan 0.000 0.274 79 P C -0.416 176.875 177.300 -0.015 0.000 1.237 79 P CA -0.699 62.390 63.100 -0.017 0.000 0.793 79 P CB 1.327 33.008 31.700 -0.032 0.000 0.977 80 L N 3.318 124.532 121.223 -0.015 0.000 2.312 80 L HA 0.220 4.562 4.340 0.004 0.000 0.287 80 L C 0.555 177.413 176.870 -0.020 0.000 1.091 80 L CA -0.139 54.692 54.840 -0.015 0.000 0.846 80 L CB -0.863 41.188 42.059 -0.012 0.000 1.219 80 L HN 0.405 nan 8.230 nan 0.000 0.439 81 R N 3.170 123.656 120.500 -0.023 0.000 2.615 81 R HA 0.613 4.955 4.340 0.004 0.000 0.270 81 R C 0.095 176.378 176.300 -0.029 0.000 1.081 81 R CA 0.075 56.157 56.100 -0.031 0.000 1.154 81 R CB 0.778 31.058 30.300 -0.034 0.000 1.063 81 R HN 0.854 nan 8.270 nan 0.000 0.519 82 G N 0.116 108.896 108.800 -0.033 0.000 2.372 82 G HA2 -0.109 3.853 3.960 0.004 0.000 0.207 82 G HA3 -0.109 3.853 3.960 0.004 0.000 0.207 82 G C 0.161 175.044 174.900 -0.028 0.000 1.473 82 G CA -0.422 44.660 45.100 -0.029 0.000 1.183 82 G HN 0.836 nan 8.290 nan 0.000 0.607 83 C N 1.010 120.291 119.300 -0.032 0.000 2.594 83 C HA 0.563 5.026 4.460 0.004 0.000 0.265 83 C C 1.290 176.268 174.990 -0.020 0.000 1.351 83 C CA -0.418 58.582 59.018 -0.030 0.000 1.744 83 C CB -1.215 26.500 27.740 -0.040 0.000 1.890 83 C HN 0.568 nan 8.230 nan 0.000 0.551 84 I N 2.714 123.273 120.570 -0.019 0.000 2.371 84 I HA 0.178 4.350 4.170 0.004 0.000 0.290 84 I C 1.312 177.419 176.117 -0.016 0.000 1.028 84 I CA 0.240 61.531 61.300 -0.015 0.000 1.345 84 I CB 0.827 38.814 38.000 -0.022 0.000 1.407 84 I HN 0.162 nan 8.210 nan 0.000 0.501 85 D N 3.874 124.267 120.400 -0.012 0.000 2.097 85 D HA -0.220 4.422 4.640 0.004 0.000 0.195 85 D C 0.541 176.832 176.300 -0.016 0.000 0.989 85 D CA 1.625 55.618 54.000 -0.011 0.000 0.827 85 D CB 0.263 41.059 40.800 -0.007 0.000 0.966 85 D HN 0.582 nan 8.370 nan 0.000 0.456 86 D N -1.756 118.631 120.400 -0.022 0.000 2.714 86 D HA 0.272 4.914 4.640 0.004 0.000 0.264 86 D C 0.138 176.414 176.300 -0.041 0.000 1.231 86 D CA -0.320 53.664 54.000 -0.025 0.000 0.802 86 D CB -0.129 40.659 40.800 -0.020 0.000 1.319 86 D HN 0.125 nan 8.370 nan 0.000 0.528 87 R N -0.002 120.471 120.500 -0.045 0.000 1.706 87 R HA -0.204 4.139 4.340 0.004 0.000 0.091 87 R C -0.028 176.183 176.300 -0.147 0.000 0.932 87 R CA 1.696 57.757 56.100 -0.065 0.000 1.944 87 R CB -1.062 29.210 30.300 -0.047 0.000 0.506 87 R HN 0.334 nan 8.270 nan 0.000 0.707 88 I N 2.026 122.494 120.570 -0.170 0.000 2.362 88 I HA 0.318 4.491 4.170 0.004 0.000 0.289 88 I C -2.136 173.911 176.117 -0.115 0.000 0.994 88 I CA -3.029 58.090 61.300 -0.302 0.000 1.158 88 I CB 0.955 38.824 38.000 -0.218 0.000 1.315 88 I HN -0.036 nan 8.210 nan 0.000 0.451 89 P HA 0.116 nan 4.420 nan 0.000 0.266 89 P C 0.959 178.330 177.300 0.118 0.000 1.195 89 P CA 0.097 63.241 63.100 0.073 0.000 0.768 89 P CB 0.560 32.349 31.700 0.148 0.000 0.838 90 T N -2.015 112.572 114.554 0.055 0.000 3.051 90 T HA 0.020 4.372 4.350 0.004 0.000 0.255 90 T C 0.493 175.210 174.700 0.027 0.000 1.085 90 T CA 0.154 62.261 62.100 0.013 0.000 1.109 90 T CB -0.456 68.407 68.868 -0.008 0.000 0.921 90 T HN 0.304 nan 8.240 nan 0.000 0.488 91 D N 2.542 122.987 120.400 0.076 0.000 2.348 91 D HA 0.272 4.914 4.640 0.004 0.000 0.253 91 D C -1.610 174.773 176.300 0.138 0.000 1.161 91 D CA -2.230 51.820 54.000 0.084 0.000 0.876 91 D CB 1.570 42.423 40.800 0.088 0.000 1.160 91 D HN -0.064 nan 8.370 nan 0.000 0.459 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.049 178.455 177.300 0.177 0.000 1.153 92 P CA 1.407 64.583 63.100 0.127 0.000 0.858 92 P CB 0.170 31.907 31.700 0.061 0.000 0.789 93 T N -1.114 113.529 114.554 0.149 0.000 2.708 93 T HA -0.120 4.233 4.350 0.004 0.000 0.266 93 T C 1.786 176.650 174.700 0.274 0.000 1.037 93 T CA 1.470 63.672 62.100 0.170 0.000 1.146 93 T CB -0.731 68.229 68.868 0.153 0.000 0.865 93 T HN 0.108 nan 8.240 nan 0.000 0.435 94 M N -0.013 119.748 119.600 0.268 0.000 2.200 94 M HA 0.083 4.565 4.480 0.004 0.000 0.265 94 M C 2.080 178.576 176.300 0.327 0.000 1.066 94 M CA 1.323 56.813 55.300 0.318 0.000 1.127 94 M CB -0.494 32.218 32.600 0.187 0.000 1.379 94 M HN 0.163 nan 8.290 nan 0.000 0.420 95 F N 1.544 121.584 119.950 0.150 0.000 2.161 95 F HA -0.214 4.311 4.527 -0.004 0.000 0.300 95 F C 2.386 178.274 175.800 0.145 0.000 1.089 95 F CA 1.573 59.661 58.000 0.146 0.000 1.282 95 F CB -0.140 38.911 39.000 0.085 0.000 1.010 95 F HN -0.030 nan 8.300 nan 0.000 0.485 96 R N 0.011 120.559 120.500 0.080 0.000 2.105 96 R HA -0.185 4.157 4.340 0.004 0.000 0.239 96 R C 2.174 178.280 176.300 -0.323 0.000 1.135 96 R CA 1.566 57.574 56.100 -0.153 0.000 0.967 96 R CB -1.620 28.523 30.300 -0.261 0.000 0.861 96 R HN 0.376 nan 8.270 nan 0.000 0.442 97 F N -0.739 119.191 119.950 -0.033 0.000 2.186 97 F HA -0.201 4.327 4.527 0.001 0.000 0.299 97 F C 2.376 178.118 175.800 -0.096 0.000 1.090 97 F CA 1.154 59.129 58.000 -0.041 0.000 1.307 97 F CB -0.738 38.261 39.000 -0.002 0.000 1.019 97 F HN 0.020 nan 8.300 nan 0.000 0.489 98 Y N 1.111 121.326 120.300 -0.142 0.000 2.181 98 Y HA -0.247 4.308 4.550 0.008 0.000 0.288 98 Y C 2.464 178.140 175.900 -0.373 0.000 1.146 98 Y CA 1.958 59.888 58.100 -0.284 0.000 1.164 98 Y CB -0.528 37.690 38.460 -0.403 0.000 0.982 98 Y HN 0.177 nan 8.280 nan 0.000 0.515 99 E N -0.162 119.698 120.200 -0.566 0.000 2.153 99 E HA -0.235 4.117 4.350 0.004 0.000 0.194 99 E C 2.040 178.498 176.600 -0.236 0.000 0.988 99 E CA 1.459 57.608 56.400 -0.420 0.000 0.811 99 E CB -0.203 29.357 29.700 -0.233 0.000 0.746 99 E HN 0.587 nan 8.360 nan 0.000 0.466 100 M N 0.293 119.799 119.600 -0.157 0.000 2.149 100 M HA -0.178 4.305 4.480 0.004 0.000 0.261 100 M C 2.174 178.472 176.300 -0.004 0.000 1.064 100 M CA 1.236 56.532 55.300 -0.007 0.000 1.102 100 M CB -0.126 32.479 32.600 0.009 0.000 1.369 100 M HN 0.205 nan 8.290 nan 0.000 0.408 101 L N -0.779 120.354 121.223 -0.149 0.000 2.109 101 L HA -0.166 4.176 4.340 0.004 0.000 0.207 101 L C 2.660 179.382 176.870 -0.247 0.000 1.086 101 L CA 0.842 55.570 54.840 -0.185 0.000 0.760 101 L CB -0.850 41.056 42.059 -0.255 0.000 0.910 101 L HN 0.340 nan 8.230 nan 0.000 0.437 102 Q N -0.117 119.451 119.800 -0.386 0.000 2.170 102 Q HA -0.121 4.221 4.340 0.004 0.000 0.203 102 Q C 2.322 178.212 176.000 -0.183 0.000 0.976 102 Q CA 1.288 56.914 55.803 -0.294 0.000 0.858 102 Q CB -0.048 28.516 28.738 -0.291 0.000 0.907 102 Q HN 0.416 nan 8.270 nan 0.000 0.433 103 V N -1.194 118.614 119.914 -0.177 0.000 2.379 103 V HA -0.153 3.969 4.120 0.004 0.000 0.243 103 V C 1.250 177.122 176.094 -0.369 0.000 1.035 103 V CA 1.352 63.488 62.300 -0.274 0.000 1.035 103 V CB -0.384 31.255 31.823 -0.306 0.000 0.673 103 V HN 0.253 nan 8.190 nan 0.000 0.457 104 Y N 0.481 120.734 120.300 -0.079 0.000 2.467 104 Y HA 0.366 4.918 4.550 0.004 0.000 0.250 104 Y C 2.245 178.109 175.900 -0.059 0.000 1.155 104 Y CA 0.328 58.394 58.100 -0.057 0.000 1.249 104 Y CB -0.008 38.425 38.460 -0.045 0.000 1.146 104 Y HN 0.214 nan 8.280 nan 0.000 0.524 105 G N 0.400 109.215 108.800 0.026 0.000 2.469 105 G HA2 -0.335 3.627 3.960 0.004 0.000 0.219 105 G HA3 -0.335 3.627 3.960 0.004 0.000 0.219 105 G C 1.776 176.678 174.900 0.003 0.000 1.150 105 G CA 1.948 47.045 45.100 -0.005 0.000 0.763 105 G HN 0.425 nan 8.290 nan 0.000 0.561 106 T N -1.762 112.790 114.554 -0.003 0.000 2.904 106 T HA -0.060 4.292 4.350 0.004 0.000 0.267 106 T C 2.318 177.034 174.700 0.026 0.000 1.059 106 T CA 1.874 63.979 62.100 0.007 0.000 1.137 106 T CB -0.599 68.269 68.868 -0.001 0.000 0.879 106 T HN 0.169 nan 8.240 nan 0.000 0.467 107 T N 2.597 117.181 114.554 0.049 0.000 2.708 107 T HA 0.100 4.452 4.350 0.004 0.000 0.266 107 T C 1.911 176.651 174.700 0.066 0.000 1.037 107 T CA 1.134 63.285 62.100 0.085 0.000 1.146 107 T CB -0.571 68.410 68.868 0.188 0.000 0.865 107 T HN 0.285 nan 8.240 nan 0.000 0.435 108 L N 0.856 122.116 121.223 0.062 0.000 2.013 108 L HA -0.198 4.145 4.340 0.004 0.000 0.212 108 L C 2.714 179.555 176.870 -0.048 0.000 1.073 108 L CA 1.632 56.479 54.840 0.012 0.000 0.753 108 L CB -0.549 41.514 42.059 0.007 0.000 0.890 108 L HN 0.245 nan 8.230 nan 0.000 0.432 109 K N 0.260 120.624 120.400 -0.061 0.000 2.009 109 K HA -0.226 4.096 4.320 0.004 0.000 0.210 109 K C 2.171 178.673 176.600 -0.164 0.000 1.049 109 K CA 1.564 57.760 56.287 -0.153 0.000 0.929 109 K CB -0.172 32.303 32.500 -0.042 0.000 0.714 109 K HN 0.264 nan 8.250 nan 0.000 0.440 110 A N 1.394 124.211 122.820 -0.006 0.000 1.883 110 A HA -0.152 4.170 4.320 0.004 0.000 0.217 110 A C 2.171 179.784 177.584 0.048 0.000 1.186 110 A CA 1.610 53.683 52.037 0.060 0.000 0.624 110 A CB -0.671 18.365 19.000 0.060 0.000 0.822 110 A HN 0.363 nan 8.150 nan 0.000 0.444 111 L N -0.776 120.464 121.223 0.027 0.000 2.179 111 L HA -0.093 4.249 4.340 0.004 0.000 0.208 111 L C 2.479 179.391 176.870 0.070 0.000 1.096 111 L CA 0.569 55.434 54.840 0.042 0.000 0.779 111 L CB -0.569 41.516 42.059 0.042 0.000 0.922 111 L HN 0.226 nan 8.230 nan 0.000 0.443 112 V N -0.362 119.567 119.914 0.025 0.000 2.255 112 V HA -0.321 3.801 4.120 0.004 0.000 0.247 112 V C 2.601 178.759 176.094 0.107 0.000 1.051 112 V CA 1.819 64.159 62.300 0.067 0.000 1.018 112 V CB -0.737 30.991 31.823 -0.160 0.000 0.641 112 V HN 0.451 nan 8.190 nan 0.000 0.445 113 H N -0.271 118.865 119.070 0.111 0.000 2.353 113 H HA -0.154 4.404 4.556 0.003 0.000 0.300 113 H C 2.326 177.685 175.328 0.052 0.000 1.090 113 H CA 1.867 57.968 56.048 0.089 0.000 1.327 113 H CB -0.235 29.570 29.762 0.072 0.000 1.383 113 H HN 0.595 nan 8.280 nan 0.000 0.508 114 E N 1.215 121.503 120.200 0.146 0.000 2.051 114 E HA -0.159 4.194 4.350 0.004 0.000 0.192 114 E C 1.865 178.449 176.600 -0.027 0.000 0.991 114 E CA 1.236 57.668 56.400 0.054 0.000 0.799 114 E CB 0.184 29.904 29.700 0.035 0.000 0.748 114 E HN 0.370 nan 8.360 nan 0.000 0.449 115 K N -1.100 119.258 120.400 -0.070 0.000 2.103 115 K HA -0.050 4.272 4.320 0.004 0.000 0.204 115 K C 1.644 177.899 176.600 -0.575 0.000 1.052 115 K CA 1.238 57.325 56.287 -0.333 0.000 0.945 115 K CB 0.076 32.314 32.500 -0.437 0.000 0.722 115 K HN 0.161 nan 8.250 nan 0.000 0.443 116 F N -0.825 118.945 119.950 -0.300 0.000 2.537 116 F HA 0.283 4.813 4.527 0.005 0.000 0.277 116 F C 1.149 176.660 175.800 -0.482 0.000 1.013 116 F CA 0.323 57.928 58.000 -0.658 0.000 1.332 116 F CB 0.837 39.005 39.000 -1.387 0.000 1.108 116 F HN 0.113 nan 8.300 nan 0.000 0.679 117 G N -0.132 108.686 108.800 0.029 0.000 2.315 117 G HA2 -0.005 3.957 3.960 0.004 0.000 0.296 117 G HA3 -0.005 3.957 3.960 0.004 0.000 0.296 117 G C -1.901 173.247 174.900 0.413 0.000 1.289 117 G CA -0.974 44.257 45.100 0.218 0.000 0.996 117 G HN -0.035 nan 8.290 nan 0.000 0.487 118 D N 0.483 121.053 120.400 0.284 0.000 2.414 118 D HA 0.578 5.220 4.640 0.004 0.000 0.242 118 D C 0.933 177.460 176.300 0.379 0.000 1.129 118 D CA 2.305 56.421 54.000 0.193 0.000 0.885 118 D CB 0.878 41.693 40.800 0.024 0.000 1.198 118 D HN 1.847 nan 8.370 nan 0.000 0.437 119 G N 1.285 110.310 108.800 0.374 0.000 2.260 119 G HA2 0.180 4.142 3.960 0.004 0.000 0.250 119 G HA3 0.180 4.142 3.960 0.004 0.000 0.250 119 G C -0.957 174.096 174.900 0.254 0.000 1.340 119 G CA -0.199 45.044 45.100 0.239 0.000 1.056 119 G HN 0.831 nan 8.290 nan 0.000 0.471 120 I N -2.459 118.181 120.570 0.116 0.000 3.074 120 I HA 0.805 4.977 4.170 0.004 0.000 0.310 120 I C -0.664 175.463 176.117 0.017 0.000 1.153 120 I CA -1.620 59.709 61.300 0.049 0.000 0.993 120 I CB 2.106 40.102 38.000 -0.007 0.000 1.237 120 I HN 0.431 nan 8.210 nan 0.000 0.443 121 I N 2.403 122.936 120.570 -0.062 0.000 2.325 121 I HA 0.234 4.406 4.170 0.004 0.000 0.291 121 I C 0.729 176.812 176.117 -0.058 0.000 1.019 121 I CA 0.072 61.319 61.300 -0.089 0.000 1.302 121 I CB 0.939 38.862 38.000 -0.128 0.000 1.401 121 I HN 0.725 nan 8.210 nan 0.000 0.485 122 S N 4.478 120.162 115.700 -0.027 0.000 2.560 122 S HA 0.271 4.743 4.470 0.004 0.000 0.284 122 S C 1.077 175.636 174.600 -0.068 0.000 1.327 122 S CA 0.009 58.192 58.200 -0.028 0.000 1.055 122 S CB 0.717 63.924 63.200 0.012 0.000 0.868 122 S HN 0.743 nan 8.310 nan 0.000 0.506 123 A N 5.144 127.853 122.820 -0.185 0.000 2.308 123 A HA 0.259 4.582 4.320 0.004 0.000 0.217 123 A C 1.329 178.819 177.584 -0.156 0.000 1.216 123 A CA -0.039 51.746 52.037 -0.420 0.000 0.864 123 A CB -0.172 18.585 19.000 -0.405 0.000 0.902 123 A HN 0.765 nan 8.150 nan 0.000 0.499 124 I N -0.866 119.706 120.570 0.004 0.000 3.132 124 I HA 0.059 4.232 4.170 0.004 0.000 0.255 124 I C 0.522 176.718 176.117 0.132 0.000 1.118 124 I CA 0.516 61.854 61.300 0.064 0.000 1.463 124 I CB -1.116 36.895 38.000 0.020 0.000 1.356 124 I HN 0.254 nan 8.210 nan 0.000 0.463 125 N N 2.123 120.888 118.700 0.109 0.000 2.739 125 N HA 0.070 4.812 4.740 0.004 0.000 0.266 125 N C -1.409 174.214 175.510 0.188 0.000 1.168 125 N CA 0.174 53.287 53.050 0.105 0.000 1.055 125 N CB -0.522 37.998 38.487 0.055 0.000 1.393 125 N HN 0.073 nan 8.380 nan 0.000 0.514 126 F N 2.024 121.971 119.950 -0.005 0.000 2.688 126 F HA 0.427 4.958 4.527 0.007 0.000 0.308 126 F C -1.685 174.118 175.800 0.005 0.000 1.117 126 F CA -0.860 57.137 58.000 -0.005 0.000 0.976 126 F CB 1.082 40.077 39.000 -0.009 0.000 1.291 126 F HN 0.260 nan 8.300 nan 0.000 0.439 127 K N 5.909 125.720 120.400 -0.982 0.000 2.536 127 K HA 0.835 5.158 4.320 0.004 0.000 0.269 127 K C -2.130 173.838 176.600 -1.054 0.000 0.965 127 K CA -1.008 54.831 56.287 -0.747 0.000 0.860 127 K CB 2.900 35.213 32.500 -0.311 0.000 1.423 127 K HN 0.898 nan 8.250 nan 0.000 0.438 128 L N -1.317 119.587 121.223 -0.533 0.000 2.322 128 L HA 0.728 5.070 4.340 0.004 0.000 0.252 128 L C -1.821 174.959 176.870 -0.151 0.000 1.055 128 L CA -0.722 53.926 54.840 -0.321 0.000 0.849 128 L CB 2.450 44.423 42.059 -0.144 0.000 1.446 128 L HN 1.019 nan 8.230 nan 0.000 0.416 129 D N 0.106 120.445 120.400 -0.101 0.000 2.623 129 D HA 0.464 5.106 4.640 0.004 0.000 0.241 129 D C -1.688 174.590 176.300 -0.036 0.000 1.241 129 D CA -0.382 53.582 54.000 -0.060 0.000 0.788 129 D CB 2.736 43.504 40.800 -0.055 0.000 1.413 129 D HN 0.467 nan 8.370 nan 0.000 0.429 130 V N 0.854 120.756 119.914 -0.021 0.000 2.487 130 V HA 0.458 4.580 4.120 0.004 0.000 0.298 130 V C -0.252 175.848 176.094 0.010 0.000 1.028 130 V CA -0.613 61.687 62.300 0.001 0.000 0.860 130 V CB 1.609 33.432 31.823 -0.000 0.000 0.991 130 V HN 0.437 nan 8.190 nan 0.000 0.427 131 K N 3.350 123.762 120.400 0.018 0.000 2.316 131 K HA 0.543 4.865 4.320 0.004 0.000 0.251 131 K C -0.782 175.834 176.600 0.026 0.000 0.934 131 K CA -0.897 55.401 56.287 0.018 0.000 0.802 131 K CB 2.886 35.393 32.500 0.010 0.000 1.171 131 K HN 0.581 nan 8.250 nan 0.000 0.426 132 K N 2.603 123.018 120.400 0.025 0.000 2.183 132 K HA 0.376 4.698 4.320 0.004 0.000 0.274 132 K C -1.187 175.425 176.600 0.020 0.000 1.009 132 K CA -0.464 55.840 56.287 0.027 0.000 0.888 132 K CB 1.015 33.532 32.500 0.029 0.000 1.078 132 K HN 0.322 nan 8.250 nan 0.000 0.459 133 V N 2.757 122.683 119.914 0.019 0.000 2.709 133 V HA 0.424 4.546 4.120 0.004 0.000 0.308 133 V C -0.383 175.720 176.094 0.014 0.000 1.062 133 V CA -1.182 61.127 62.300 0.014 0.000 0.901 133 V CB 1.632 33.462 31.823 0.012 0.000 1.003 133 V HN 1.002 nan 8.190 nan 0.000 0.425 134 A N 2.395 125.222 122.820 0.011 0.000 2.477 134 A HA 0.315 4.638 4.320 0.004 0.000 0.246 134 A C 0.087 177.677 177.584 0.009 0.000 1.078 134 A CA 0.110 52.153 52.037 0.011 0.000 0.770 134 A CB 0.051 19.057 19.000 0.009 0.000 1.011 134 A HN 0.845 nan 8.150 nan 0.000 0.494 135 D N 2.902 123.307 120.400 0.009 0.000 2.295 135 D HA 0.284 4.927 4.640 0.004 0.000 0.248 135 D C -1.639 174.665 176.300 0.007 0.000 1.154 135 D CA -1.723 52.281 54.000 0.008 0.000 0.857 135 D CB 1.358 42.163 40.800 0.008 0.000 1.117 135 D HN 0.155 nan 8.370 nan 0.000 0.468 136 P HA -0.105 nan 4.420 nan 0.000 0.218 136 P C 0.451 177.754 177.300 0.005 0.000 1.146 136 P CA 1.044 64.147 63.100 0.005 0.000 0.813 136 P CB 0.303 32.005 31.700 0.004 0.000 0.778 137 E N -1.018 119.186 120.200 0.005 0.000 2.502 137 E HA 0.282 4.635 4.350 0.004 0.000 0.194 137 E C 0.595 177.198 176.600 0.006 0.000 1.062 137 E CA 0.113 56.516 56.400 0.005 0.000 0.867 137 E CB -0.115 29.588 29.700 0.005 0.000 0.888 137 E HN 0.155 nan 8.360 nan 0.000 0.510 138 G N -0.202 108.602 108.800 0.006 0.000 2.742 138 G HA2 0.262 4.224 3.960 0.004 0.000 0.686 138 G HA3 0.262 4.224 3.960 0.004 0.000 0.686 138 G C 0.124 175.029 174.900 0.008 0.000 1.220 138 G CA -0.643 44.461 45.100 0.007 0.000 0.783 138 G HN 0.532 nan 8.290 nan 0.000 0.646 139 G N 0.788 109.594 108.800 0.009 0.000 2.615 139 G HA2 0.368 4.331 3.960 0.004 0.000 0.218 139 G HA3 0.368 4.331 3.960 0.004 0.000 0.218 139 G C -0.463 174.444 174.900 0.013 0.000 1.339 139 G CA 0.383 45.490 45.100 0.011 0.000 0.884 139 G HN 1.468 nan 8.290 nan 0.000 0.559 140 E N 0.307 120.516 120.200 0.015 0.000 2.312 140 E HA 0.675 5.028 4.350 0.004 0.000 0.267 140 E C 0.076 176.686 176.600 0.018 0.000 0.894 140 E CA -0.726 55.684 56.400 0.017 0.000 0.773 140 E CB 2.071 31.784 29.700 0.021 0.000 1.241 140 E HN 0.643 nan 8.360 nan 0.000 0.432 141 R N 0.133 120.645 120.500 0.019 0.000 2.807 141 R HA 0.750 5.092 4.340 0.004 0.000 0.276 141 R C -0.787 175.531 176.300 0.030 0.000 0.979 141 R CA -1.036 55.077 56.100 0.020 0.000 0.928 141 R CB 2.072 32.380 30.300 0.015 0.000 1.191 141 R HN 0.495 nan 8.270 nan 0.000 0.471 142 A N 1.648 124.493 122.820 0.041 0.000 2.305 142 A HA 0.527 4.849 4.320 0.004 0.000 0.322 142 A C -0.447 177.168 177.584 0.053 0.000 1.187 142 A CA -0.600 51.472 52.037 0.058 0.000 0.825 142 A CB 1.115 20.173 19.000 0.097 0.000 1.164 142 A HN 0.381 nan 8.150 nan 0.000 0.498 143 V N 4.204 124.144 119.914 0.044 0.000 2.334 143 V HA 0.296 4.419 4.120 0.004 0.000 0.281 143 V C -0.636 175.484 176.094 0.042 0.000 1.016 143 V CA -0.037 62.285 62.300 0.036 0.000 0.832 143 V CB 0.656 32.489 31.823 0.018 0.000 0.999 143 V HN 0.702 nan 8.190 nan 0.000 0.439 144 I N 4.086 124.695 120.570 0.064 0.000 2.339 144 I HA 0.383 4.556 4.170 0.004 0.000 0.290 144 I C 0.513 176.650 176.117 0.033 0.000 0.994 144 I CA 0.343 61.677 61.300 0.056 0.000 1.191 144 I CB 1.874 39.941 38.000 0.112 0.000 1.343 144 I HN 0.468 nan 8.210 nan 0.000 0.458 145 T N 7.533 122.086 114.554 -0.003 0.000 2.756 145 T HA 0.547 4.899 4.350 0.004 0.000 0.290 145 T C -0.124 174.547 174.700 -0.049 0.000 0.985 145 T CA -0.473 61.614 62.100 -0.021 0.000 0.955 145 T CB 0.287 69.132 68.868 -0.038 0.000 0.930 145 T HN 0.242 nan 8.240 nan 0.000 0.451 146 L N 3.667 124.895 121.223 0.007 0.000 2.275 146 L HA 0.565 4.908 4.340 0.004 0.000 0.288 146 L C 0.023 176.890 176.870 -0.005 0.000 1.046 146 L CA -0.734 54.136 54.840 0.051 0.000 0.805 146 L CB 0.795 43.011 42.059 0.260 0.000 1.193 146 L HN 0.507 nan 8.230 nan 0.000 0.426 147 D N 2.920 123.192 120.400 -0.214 0.000 2.421 147 D HA 0.530 5.172 4.640 0.004 0.000 0.254 147 D C -0.466 175.784 176.300 -0.082 0.000 1.238 147 D CA -0.136 53.781 54.000 -0.138 0.000 0.919 147 D CB 1.695 42.381 40.800 -0.190 0.000 1.152 147 D HN 0.612 nan 8.370 nan 0.000 0.552 148 G N 1.978 110.848 108.800 0.118 0.000 2.524 148 G HA2 0.456 4.418 3.960 0.004 0.000 0.310 148 G HA3 0.456 4.418 3.960 0.004 0.000 0.310 148 G C -0.740 174.210 174.900 0.084 0.000 1.279 148 G CA -0.886 44.341 45.100 0.211 0.000 0.974 148 G HN 0.300 nan 8.290 nan 0.000 0.484 149 K N 0.460 120.908 120.400 0.079 0.000 2.350 149 K HA 0.235 4.557 4.320 0.004 0.000 0.279 149 K C -0.640 175.975 176.600 0.024 0.000 1.027 149 K CA -0.492 55.828 56.287 0.054 0.000 0.969 149 K CB 0.284 32.809 32.500 0.042 0.000 0.954 149 K HN 0.442 nan 8.250 nan 0.000 0.474 150 Y N 5.831 126.063 120.300 -0.114 0.000 2.436 150 Y HA 0.255 4.807 4.550 0.003 0.000 0.336 150 Y C -1.005 174.870 175.900 -0.041 0.000 1.049 150 Y CA -0.474 57.524 58.100 -0.170 0.000 1.294 150 Y CB 0.333 38.677 38.460 -0.194 0.000 1.179 150 Y HN 0.378 nan 8.280 nan 0.000 0.520 151 L N 10.025 130.932 121.223 -0.527 0.000 2.298 151 L HA 0.428 4.770 4.340 0.004 0.000 0.284 151 L C -2.389 174.003 176.870 -0.796 0.000 1.013 151 L CA -2.135 52.380 54.840 -0.542 0.000 0.824 151 L CB 1.689 43.607 42.059 -0.235 0.000 1.221 151 L HN 0.527 nan 8.230 nan 0.000 0.418 152 P HA 0.110 nan 4.420 nan 0.000 0.275 152 P C -0.450 176.768 177.300 -0.135 0.000 1.228 152 P CA -0.205 62.611 63.100 -0.474 0.000 0.786 152 P CB 1.140 32.713 31.700 -0.213 0.000 0.927 153 T N 3.844 118.401 114.554 0.005 0.000 2.733 153 T HA 0.260 4.613 4.350 0.004 0.000 0.294 153 T C 0.163 174.906 174.700 0.072 0.000 0.956 153 T CA -0.298 61.831 62.100 0.048 0.000 0.987 153 T CB 0.226 69.134 68.868 0.068 0.000 0.920 153 T HN 0.256 nan 8.240 nan 0.000 0.470 154 K N 3.493 123.943 120.400 0.084 0.000 2.259 154 K HA 0.541 4.863 4.320 0.004 0.000 0.249 154 K C -2.361 174.317 176.600 0.130 0.000 0.942 154 K CA -1.990 54.353 56.287 0.094 0.000 0.816 154 K CB 1.152 33.704 32.500 0.087 0.000 1.155 154 K HN 0.325 nan 8.250 nan 0.000 0.428 155 P HA 0.062 nan 4.420 nan 0.000 0.268 155 P C -0.931 176.438 177.300 0.115 0.000 1.208 155 P CA -0.025 63.078 63.100 0.005 0.000 0.777 155 P CB 0.240 31.918 31.700 -0.036 0.000 0.875 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574