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 3mdi_1_A DATA FIRST_RESID 29 DATA SEQUENCE KPLTLERTIN LYPLTNYTFG TKEPLYEKDS SVAARFQRMR EEFDKIGMRR DATA SEQUENCE TVEGVLIVHE HRLPHVLLLQ LGTTFFKLPG GELNPGEDEV EGLKRLMTEI DATA SEQUENCE LGRQDGVLQD WVIDDCIGNW WRPNFEPPQY PYIPAHITKP KEHKKLFLVQ DATA SEQUENCE LQEKALFAVP KNYKLVAAPL FELYDNAPGY GPIISSLPQL LSRFNFIYN 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.600 176.600 -0.000 0.000 0.988 29 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 29 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 30 P HA 0.127 nan 4.420 nan 0.000 0.269 30 P C 0.550 177.851 177.300 0.002 0.000 1.215 30 P CA -0.433 62.669 63.100 0.002 0.000 0.780 30 P CB 0.589 32.288 31.700 -0.001 0.000 0.898 31 L N 0.395 121.625 121.223 0.012 0.000 2.456 31 L HA -0.118 4.225 4.340 0.005 0.000 0.224 31 L C 2.000 178.874 176.870 0.006 0.000 1.148 31 L CA 1.154 56.005 54.840 0.018 0.000 0.825 31 L CB -0.676 41.406 42.059 0.038 0.000 0.937 31 L HN 0.528 nan 8.230 nan 0.000 0.450 32 T N -0.416 114.136 114.554 -0.002 0.000 2.978 32 T HA -0.039 4.314 4.350 0.005 0.000 0.262 32 T C 1.652 176.329 174.700 -0.038 0.000 1.063 32 T CA 0.657 62.748 62.100 -0.015 0.000 1.140 32 T CB 0.220 69.085 68.868 -0.006 0.000 0.886 32 T HN 0.083 nan 8.240 nan 0.000 0.470 33 L N 0.682 121.886 121.223 -0.033 0.000 2.253 33 L HA 0.449 4.792 4.340 0.005 0.000 0.205 33 L C 0.607 177.444 176.870 -0.054 0.000 1.078 33 L CA 0.926 55.741 54.840 -0.042 0.000 0.805 33 L CB 0.313 42.355 42.059 -0.028 0.000 0.963 33 L HN 0.164 nan 8.230 nan 0.000 0.459 34 E N -0.224 119.950 120.200 -0.043 0.000 2.281 34 E HA 0.320 4.673 4.350 0.005 0.000 0.266 34 E C -1.109 175.475 176.600 -0.026 0.000 0.893 34 E CA -0.683 55.687 56.400 -0.049 0.000 0.798 34 E CB 1.206 30.884 29.700 -0.036 0.000 1.245 34 E HN -0.094 nan 8.360 nan 0.000 0.410 35 R N 2.651 123.133 120.500 -0.031 0.000 2.275 35 R HA 0.351 4.693 4.340 0.005 0.000 0.326 35 R C -1.308 175.039 176.300 0.078 0.000 0.973 35 R CA -0.170 55.967 56.100 0.061 0.000 0.854 35 R CB 1.216 31.601 30.300 0.142 0.000 1.156 35 R HN 0.379 nan 8.270 nan 0.000 0.487 36 T N 5.220 119.801 114.554 0.044 0.000 2.806 36 T HA 0.495 4.848 4.350 0.005 0.000 0.290 36 T C -0.129 174.584 174.700 0.022 0.000 0.966 36 T CA -0.378 61.726 62.100 0.008 0.000 1.060 36 T CB 0.707 69.576 68.868 0.003 0.000 0.927 36 T HN 0.277 nan 8.240 nan 0.000 0.485 37 I N 3.119 123.689 120.570 0.001 0.000 2.533 37 I HA 0.318 4.491 4.170 0.005 0.000 0.290 37 I C -0.167 175.987 176.117 0.063 0.000 1.056 37 I CA -0.941 60.389 61.300 0.050 0.000 1.057 37 I CB 1.917 39.960 38.000 0.071 0.000 1.240 37 I HN 0.607 nan 8.210 nan 0.000 0.423 38 N N 6.097 124.810 118.700 0.021 0.000 2.458 38 N HA 0.489 5.232 4.740 0.005 0.000 0.270 38 N C -0.819 174.585 175.510 -0.176 0.000 1.102 38 N CA -0.258 52.722 53.050 -0.116 0.000 0.967 38 N CB 1.134 39.562 38.487 -0.098 0.000 1.078 38 N HN 0.378 nan 8.380 nan 0.000 0.471 39 L N 2.661 123.699 121.223 -0.309 0.000 2.331 39 L HA 0.526 4.869 4.340 0.005 0.000 0.275 39 L C -0.835 175.881 176.870 -0.256 0.000 1.022 39 L CA -0.888 53.858 54.840 -0.157 0.000 0.812 39 L CB 0.802 42.797 42.059 -0.107 0.000 1.257 39 L HN 0.474 nan 8.230 nan 0.000 0.435 40 Y N 0.835 121.283 120.300 0.246 0.000 2.562 40 Y HA 0.445 4.998 4.550 0.005 0.000 0.343 40 Y C -2.215 173.613 175.900 -0.120 0.000 1.025 40 Y CA -2.651 55.523 58.100 0.124 0.000 1.082 40 Y CB 1.315 39.820 38.460 0.075 0.000 1.264 40 Y HN 0.376 nan 8.280 nan 0.000 0.478 41 P HA -0.067 nan 4.420 nan 0.000 0.267 41 P C 0.689 177.968 177.300 -0.034 0.000 1.200 41 P CA -0.003 62.874 63.100 -0.373 0.000 0.772 41 P CB 0.735 32.306 31.700 -0.215 0.000 0.855 42 L N 4.019 125.224 121.223 -0.031 0.000 2.129 42 L HA -0.188 4.155 4.340 0.005 0.000 0.212 42 L C 1.844 178.841 176.870 0.212 0.000 1.087 42 L CA 2.622 57.571 54.840 0.180 0.000 0.757 42 L CB -1.774 40.302 42.059 0.029 0.000 0.896 42 L HN 0.451 nan 8.230 nan 0.000 0.434 43 T N -4.224 110.348 114.554 0.030 0.000 3.113 43 T HA -0.063 4.290 4.350 0.005 0.000 0.263 43 T C 1.595 176.225 174.700 -0.116 0.000 1.143 43 T CA 0.984 63.080 62.100 -0.008 0.000 1.090 43 T CB -0.678 68.170 68.868 -0.033 0.000 0.922 43 T HN 0.294 nan 8.240 nan 0.000 0.521 44 N N 0.628 119.172 118.700 -0.261 0.000 2.512 44 N HA 0.091 4.833 4.740 0.005 0.000 0.183 44 N C -0.799 174.247 175.510 -0.772 0.000 1.073 44 N CA 0.473 53.181 53.050 -0.569 0.000 0.911 44 N CB -0.170 37.839 38.487 -0.797 0.000 0.964 44 N HN 0.582 nan 8.380 nan 0.000 0.447 45 Y N -0.714 119.480 120.300 -0.176 0.000 2.364 45 Y HA 0.387 4.940 4.550 0.005 0.000 0.340 45 Y C 0.307 175.904 175.900 -0.505 0.000 0.975 45 Y CA -1.378 56.481 58.100 -0.402 0.000 1.089 45 Y CB 1.246 39.493 38.460 -0.353 0.000 1.192 45 Y HN -0.214 nan 8.280 nan 0.000 0.454 46 T N 0.076 114.356 114.554 -0.457 0.000 2.824 46 T HA 0.712 5.065 4.350 0.005 0.000 0.280 46 T C -0.976 173.458 174.700 -0.444 0.000 0.995 46 T CA -0.759 61.151 62.100 -0.316 0.000 1.009 46 T CB 0.701 69.466 68.868 -0.171 0.000 0.955 46 T HN 0.278 nan 8.240 nan 0.000 0.452 47 F N 1.249 121.258 119.950 0.098 0.000 2.449 47 F HA 0.667 5.197 4.527 0.004 0.000 0.342 47 F C 0.939 176.790 175.800 0.085 0.000 1.127 47 F CA -0.651 57.429 58.000 0.134 0.000 0.975 47 F CB 1.778 40.869 39.000 0.152 0.000 1.146 47 F HN 0.984 nan 8.300 nan 0.000 0.444 48 G N 0.694 109.627 108.800 0.222 0.000 2.671 48 G HA2 0.673 4.636 3.960 0.005 0.000 0.275 48 G HA3 0.673 4.636 3.960 0.005 0.000 0.275 48 G C -0.709 174.285 174.900 0.157 0.000 1.368 48 G CA -0.561 44.627 45.100 0.146 0.000 1.044 48 G HN 0.609 nan 8.290 nan 0.000 0.543 49 T N -2.586 112.031 114.554 0.105 0.000 2.901 49 T HA 0.749 5.101 4.350 0.005 0.000 0.293 49 T C -0.499 174.243 174.700 0.071 0.000 1.084 49 T CA -0.765 61.390 62.100 0.091 0.000 1.008 49 T CB 2.406 71.313 68.868 0.065 0.000 1.170 49 T HN 0.869 nan 8.240 nan 0.000 0.509 50 K N 0.078 120.514 120.400 0.061 0.000 2.283 50 K HA 0.721 5.044 4.320 0.005 0.000 0.257 50 K C -0.898 175.710 176.600 0.014 0.000 1.066 50 K CA -1.055 55.257 56.287 0.041 0.000 0.891 50 K CB 0.898 33.430 32.500 0.052 0.000 1.438 50 K HN 0.464 nan 8.250 nan 0.000 0.464 51 E N 2.254 122.457 120.200 0.006 0.000 2.413 51 E HA 0.136 4.489 4.350 0.005 0.000 0.263 51 E C -2.233 174.327 176.600 -0.068 0.000 1.015 51 E CA -1.496 54.894 56.400 -0.016 0.000 0.916 51 E CB 0.334 30.036 29.700 0.002 0.000 0.947 51 E HN 0.258 nan 8.360 nan 0.000 0.440 52 P HA -0.095 nan 4.420 nan 0.000 0.264 52 P C -0.839 176.237 177.300 -0.374 0.000 1.179 52 P CA 0.201 63.074 63.100 -0.379 0.000 0.763 52 P CB 0.364 31.756 31.700 -0.513 0.000 0.806 53 L N 4.781 125.731 121.223 -0.456 0.000 2.442 53 L HA 0.372 4.714 4.340 0.005 0.000 0.261 53 L C -1.078 175.622 176.870 -0.284 0.000 1.000 53 L CA -0.847 53.860 54.840 -0.221 0.000 0.882 53 L CB 0.112 42.164 42.059 -0.011 0.000 1.207 53 L HN 0.150 nan 8.230 nan 0.000 0.443 54 Y N 1.484 121.748 120.300 -0.061 0.000 2.301 54 Y HA 0.349 4.902 4.550 0.004 0.000 0.328 54 Y C 0.913 176.798 175.900 -0.025 0.000 1.242 54 Y CA -0.301 57.746 58.100 -0.088 0.000 1.323 54 Y CB 0.680 39.087 38.460 -0.089 0.000 1.266 54 Y HN 0.496 nan 8.280 nan 0.000 0.527 55 E N 1.508 121.796 120.200 0.146 0.000 2.404 55 E HA 0.015 4.367 4.350 0.005 0.000 0.261 55 E C 0.453 177.089 176.600 0.061 0.000 1.074 55 E CA -0.271 56.184 56.400 0.091 0.000 0.917 55 E CB 0.635 30.370 29.700 0.059 0.000 0.965 55 E HN 0.615 nan 8.360 nan 0.000 0.433 56 K N 0.996 121.416 120.400 0.032 0.000 2.283 56 K HA -0.042 4.280 4.320 0.005 0.000 0.202 56 K C -0.204 176.388 176.600 -0.013 0.000 1.048 56 K CA 0.756 57.050 56.287 0.013 0.000 0.948 56 K CB 0.129 32.633 32.500 0.008 0.000 0.742 56 K HN 0.433 nan 8.250 nan 0.000 0.458 57 D N 0.054 120.437 120.400 -0.029 0.000 2.192 57 D HA 0.052 4.695 4.640 0.005 0.000 0.246 57 D C 0.469 176.731 176.300 -0.063 0.000 1.042 57 D CA -0.075 53.892 54.000 -0.056 0.000 0.847 57 D CB 1.989 42.736 40.800 -0.089 0.000 1.186 57 D HN -0.033 nan 8.370 nan 0.000 0.461 58 S N -0.168 115.491 115.700 -0.067 0.000 2.535 58 S HA 0.139 4.611 4.470 0.005 0.000 0.214 58 S C 0.655 175.206 174.600 -0.082 0.000 0.980 58 S CA -0.219 57.935 58.200 -0.077 0.000 0.907 58 S CB 0.019 63.172 63.200 -0.079 0.000 0.790 58 S HN 0.487 nan 8.310 nan 0.000 0.510 59 S N -0.950 114.701 115.700 -0.082 0.000 2.615 59 S HA 0.536 5.008 4.470 0.005 0.000 0.269 59 S C 0.502 175.051 174.600 -0.084 0.000 1.161 59 S CA -0.384 57.770 58.200 -0.077 0.000 0.817 59 S CB 0.972 64.144 63.200 -0.047 0.000 1.131 59 S HN -0.064 nan 8.310 nan 0.000 0.467 60 V N 1.384 121.263 119.914 -0.059 0.000 2.295 60 V HA -0.113 4.010 4.120 0.005 0.000 0.246 60 V C 3.029 179.178 176.094 0.091 0.000 1.049 60 V CA 2.652 64.942 62.300 -0.017 0.000 1.024 60 V CB -1.586 30.280 31.823 0.072 0.000 0.648 60 V HN 1.034 nan 8.190 nan 0.000 0.447 61 A N -0.015 122.868 122.820 0.104 0.000 1.902 61 A HA -0.137 4.185 4.320 0.005 0.000 0.217 61 A C 2.433 180.069 177.584 0.086 0.000 1.181 61 A CA 2.166 54.285 52.037 0.137 0.000 0.623 61 A CB -0.826 18.215 19.000 0.070 0.000 0.818 61 A HN 0.581 nan 8.150 nan 0.000 0.443 62 A N -0.212 122.616 122.820 0.014 0.000 1.902 62 A HA -0.185 4.137 4.320 0.005 0.000 0.217 62 A C 2.232 179.792 177.584 -0.041 0.000 1.181 62 A CA 1.861 53.889 52.037 -0.015 0.000 0.623 62 A CB -0.534 18.445 19.000 -0.035 0.000 0.818 62 A HN 0.598 nan 8.150 nan 0.000 0.443 63 R N -1.404 119.029 120.500 -0.111 0.000 2.083 63 R HA -0.176 4.167 4.340 0.005 0.000 0.237 63 R C 1.724 177.884 176.300 -0.233 0.000 1.137 63 R CA 2.200 58.160 56.100 -0.233 0.000 0.951 63 R CB -0.463 29.588 30.300 -0.415 0.000 0.851 63 R HN 0.445 nan 8.270 nan 0.000 0.434 64 F N 0.755 120.718 119.950 0.022 0.000 2.259 64 F HA -0.063 4.467 4.527 0.004 0.000 0.298 64 F C 2.608 178.382 175.800 -0.043 0.000 1.088 64 F CA 1.154 59.178 58.000 0.041 0.000 1.358 64 F CB -0.590 38.448 39.000 0.063 0.000 1.040 64 F HN 0.174 nan 8.300 nan 0.000 0.505 65 Q N 0.956 120.811 119.800 0.093 0.000 2.084 65 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 65 Q C 2.358 178.342 176.000 -0.028 0.000 0.978 65 Q CA 1.761 57.562 55.803 -0.002 0.000 0.844 65 Q CB -0.264 28.475 28.738 0.001 0.000 0.898 65 Q HN 0.320 nan 8.270 nan 0.000 0.426 66 R N -0.795 119.700 120.500 -0.008 0.000 2.115 66 R HA -0.040 4.303 4.340 0.005 0.000 0.226 66 R C 2.292 178.613 176.300 0.036 0.000 1.100 66 R CA 1.206 57.307 56.100 0.002 0.000 0.980 66 R CB -0.212 30.085 30.300 -0.005 0.000 0.875 66 R HN 0.449 nan 8.270 nan 0.000 0.445 67 M N 0.280 119.918 119.600 0.063 0.000 2.086 67 M HA -0.212 4.271 4.480 0.005 0.000 0.261 67 M C 2.072 178.470 176.300 0.165 0.000 1.067 67 M CA 1.755 57.168 55.300 0.188 0.000 1.116 67 M CB -0.034 32.755 32.600 0.316 0.000 1.348 67 M HN 0.102 nan 8.290 nan 0.000 0.407 68 R N -0.021 120.347 120.500 -0.220 0.000 2.080 68 R HA -0.179 4.164 4.340 0.005 0.000 0.236 68 R C 2.089 178.321 176.300 -0.113 0.000 1.137 68 R CA 2.179 57.921 56.100 -0.596 0.000 0.943 68 R CB -0.545 29.331 30.300 -0.708 0.000 0.846 68 R HN 0.531 nan 8.270 nan 0.000 0.431 69 E N 0.495 120.665 120.200 -0.052 0.000 2.049 69 E HA -0.239 4.114 4.350 0.005 0.000 0.198 69 E C 1.929 178.570 176.600 0.068 0.000 1.007 69 E CA 1.721 58.127 56.400 0.009 0.000 0.809 69 E CB -0.006 29.697 29.700 0.005 0.000 0.749 69 E HN 0.428 nan 8.360 nan 0.000 0.450 70 E N -0.291 119.970 120.200 0.101 0.000 2.208 70 E HA -0.150 4.202 4.350 0.005 0.000 0.193 70 E C 1.826 178.534 176.600 0.180 0.000 0.988 70 E CA 0.355 56.826 56.400 0.119 0.000 0.828 70 E CB -0.111 29.659 29.700 0.115 0.000 0.763 70 E HN 0.207 nan 8.360 nan 0.000 0.478 71 F N 2.798 122.831 119.950 0.138 0.000 2.102 71 F HA -0.190 4.340 4.527 0.005 0.000 0.298 71 F C 1.630 177.517 175.800 0.146 0.000 1.105 71 F CA 1.598 59.723 58.000 0.208 0.000 1.239 71 F CB -0.069 39.188 39.000 0.429 0.000 0.991 71 F HN -0.131 nan 8.300 nan 0.000 0.474 72 D N 0.329 120.848 120.400 0.197 0.000 2.228 72 D HA -0.195 4.448 4.640 0.005 0.000 0.203 72 D C 1.844 178.126 176.300 -0.029 0.000 0.988 72 D CA 1.589 55.630 54.000 0.068 0.000 0.864 72 D CB -0.219 40.637 40.800 0.093 0.000 0.928 72 D HN 0.470 nan 8.370 nan 0.000 0.469 73 K N -1.157 119.232 120.400 -0.018 0.000 2.425 73 K HA 0.201 4.524 4.320 0.005 0.000 0.201 73 K C 1.369 177.950 176.600 -0.031 0.000 1.128 73 K CA -0.107 56.169 56.287 -0.017 0.000 1.000 73 K CB 1.782 34.288 32.500 0.009 0.000 0.961 73 K HN 0.038 nan 8.250 nan 0.000 0.555 74 I N -0.046 120.498 120.570 -0.044 0.000 4.864 74 I HA 0.112 4.285 4.170 0.005 0.000 0.337 74 I C 0.357 176.430 176.117 -0.074 0.000 1.283 74 I CA 0.830 62.111 61.300 -0.032 0.000 1.350 74 I CB 0.883 38.892 38.000 0.014 0.000 1.412 74 I HN 0.275 nan 8.210 nan 0.000 0.487 75 G N 2.235 110.923 108.800 -0.187 0.000 2.512 75 G HA2 -0.243 3.720 3.960 0.005 0.000 0.210 75 G HA3 -0.243 3.720 3.960 0.005 0.000 0.210 75 G C 0.018 174.901 174.900 -0.028 0.000 1.295 75 G CA -0.037 44.852 45.100 -0.352 0.000 0.934 75 G HN 0.232 nan 8.290 nan 0.000 0.554 76 M N 1.096 120.787 119.600 0.150 0.000 2.261 76 M HA 0.216 4.699 4.480 0.005 0.000 0.350 76 M C 1.042 177.511 176.300 0.282 0.000 1.343 76 M CA 0.075 55.613 55.300 0.398 0.000 1.003 76 M CB 0.209 33.019 32.600 0.350 0.000 1.848 76 M HN 0.664 nan 8.290 nan 0.000 0.456 77 R N 4.567 125.245 120.500 0.297 0.000 2.491 77 R HA 0.182 4.525 4.340 0.005 0.000 0.283 77 R C -1.021 175.368 176.300 0.148 0.000 1.072 77 R CA 0.138 56.354 56.100 0.193 0.000 1.048 77 R CB 0.601 31.009 30.300 0.179 0.000 0.983 77 R HN 0.710 nan 8.270 nan 0.000 0.450 78 R N 2.657 123.212 120.500 0.091 0.000 2.337 78 R HA 0.266 4.608 4.340 0.005 0.000 0.319 78 R C -0.978 175.311 176.300 -0.018 0.000 0.954 78 R CA -0.436 55.682 56.100 0.031 0.000 0.840 78 R CB 2.238 32.566 30.300 0.045 0.000 1.164 78 R HN 0.556 nan 8.270 nan 0.000 0.472 79 T N 2.393 116.903 114.554 -0.073 0.000 2.855 79 T HA 0.507 4.860 4.350 0.005 0.000 0.281 79 T C -0.494 174.153 174.700 -0.088 0.000 1.007 79 T CA -0.697 61.364 62.100 -0.065 0.000 1.009 79 T CB 1.683 70.519 68.868 -0.053 0.000 0.983 79 T HN 0.352 nan 8.240 nan 0.000 0.455 80 V N 0.409 120.300 119.914 -0.038 0.000 2.735 80 V HA 0.822 4.945 4.120 0.005 0.000 0.310 80 V C -0.911 175.186 176.094 0.005 0.000 1.061 80 V CA -0.950 61.372 62.300 0.036 0.000 0.913 80 V CB 2.022 33.898 31.823 0.088 0.000 1.005 80 V HN 0.910 nan 8.190 nan 0.000 0.428 81 E N 1.933 122.161 120.200 0.048 0.000 2.356 81 E HA 0.690 5.042 4.350 0.005 0.000 0.275 81 E C -0.535 176.077 176.600 0.019 0.000 0.904 81 E CA -0.771 55.614 56.400 -0.025 0.000 0.757 81 E CB 2.668 32.324 29.700 -0.073 0.000 1.232 81 E HN 1.106 nan 8.360 nan 0.000 0.442 82 G N 0.438 109.194 108.800 -0.074 0.000 2.416 82 G HA2 0.505 4.468 3.960 0.005 0.000 0.329 82 G HA3 0.505 4.468 3.960 0.005 0.000 0.329 82 G C -0.861 173.983 174.900 -0.093 0.000 1.173 82 G CA -0.453 44.602 45.100 -0.074 0.000 0.929 82 G HN 0.231 nan 8.290 nan 0.000 0.475 83 V N 3.042 122.926 119.914 -0.051 0.000 2.293 83 V HA 0.291 4.413 4.120 0.005 0.000 0.275 83 V C -0.598 175.454 176.094 -0.071 0.000 1.021 83 V CA -0.621 61.639 62.300 -0.066 0.000 0.815 83 V CB 0.764 32.569 31.823 -0.030 0.000 1.025 83 V HN 0.477 nan 8.190 nan 0.000 0.448 84 L N 6.632 127.793 121.223 -0.104 0.000 2.289 84 L HA 0.605 4.948 4.340 0.005 0.000 0.285 84 L C -0.203 176.608 176.870 -0.098 0.000 1.049 84 L CA 0.091 54.875 54.840 -0.093 0.000 0.804 84 L CB 1.277 43.250 42.059 -0.145 0.000 1.195 84 L HN 0.433 nan 8.230 nan 0.000 0.428 85 I N 3.766 124.289 120.570 -0.079 0.000 2.498 85 I HA 0.658 4.831 4.170 0.005 0.000 0.290 85 I C -0.283 175.807 176.117 -0.044 0.000 1.032 85 I CA -0.945 60.297 61.300 -0.098 0.000 1.073 85 I CB 2.114 39.996 38.000 -0.196 0.000 1.251 85 I HN 0.396 nan 8.210 nan 0.000 0.426 86 V N 1.860 121.773 119.914 -0.002 0.000 3.113 86 V HA 0.727 4.850 4.120 0.005 0.000 0.316 86 V C -0.975 175.188 176.094 0.115 0.000 1.125 86 V CA -0.554 61.793 62.300 0.078 0.000 1.026 86 V CB 1.857 33.733 31.823 0.088 0.000 1.080 86 V HN 0.914 nan 8.190 nan 0.000 0.444 87 H N -0.683 118.447 119.070 0.099 0.000 2.731 87 H HA 0.868 5.427 4.556 0.004 0.000 0.368 87 H C -0.934 174.380 175.328 -0.024 0.000 1.168 87 H CA -0.676 55.447 56.048 0.126 0.000 1.181 87 H CB 2.095 32.037 29.762 0.300 0.000 1.743 87 H HN 0.887 nan 8.280 nan 0.000 0.547 88 E N 1.490 121.729 120.200 0.064 0.000 2.283 88 E HA 0.218 4.570 4.350 0.005 0.000 0.258 88 E C -1.012 175.610 176.600 0.036 0.000 0.893 88 E CA -0.868 55.413 56.400 -0.199 0.000 0.798 88 E CB 0.278 29.659 29.700 -0.531 0.000 1.242 88 E HN 0.812 nan 8.360 nan 0.000 0.414 89 H N 4.089 123.288 119.070 0.214 0.000 2.819 89 H HA -0.168 4.391 4.556 0.004 0.000 0.323 89 H C -0.069 175.271 175.328 0.018 0.000 1.243 89 H CA 1.039 57.158 56.048 0.117 0.000 1.163 89 H CB -1.252 28.558 29.762 0.079 0.000 1.493 89 H HN 0.840 nan 8.280 nan 0.000 0.434 90 R N -2.191 118.324 120.500 0.024 0.000 3.863 90 R HA -0.194 4.148 4.340 0.005 0.000 0.313 90 R C -0.265 175.700 176.300 -0.559 0.000 1.202 90 R CA 1.030 56.748 56.100 -0.636 0.000 0.852 90 R CB -1.389 28.523 30.300 -0.646 0.000 1.292 90 R HN 0.343 nan 8.270 nan 0.000 0.519 91 L N 1.103 122.345 121.223 0.031 0.000 2.319 91 L HA 0.414 4.757 4.340 0.005 0.000 0.281 91 L C -2.165 174.930 176.870 0.376 0.000 1.005 91 L CA -2.187 52.763 54.840 0.183 0.000 0.828 91 L CB 1.926 44.148 42.059 0.272 0.000 1.227 91 L HN -0.289 nan 8.230 nan 0.000 0.415 92 P HA 0.043 nan 4.420 nan 0.000 0.264 92 P C -1.336 175.992 177.300 0.046 0.000 1.193 92 P CA 0.238 63.402 63.100 0.106 0.000 0.763 92 P CB 0.315 31.941 31.700 -0.122 0.000 0.810 93 H N 0.364 119.385 119.070 -0.083 0.000 2.589 93 H HA 0.406 4.965 4.556 0.006 0.000 0.351 93 H C -0.510 174.730 175.328 -0.146 0.000 1.074 93 H CA -0.783 55.190 56.048 -0.124 0.000 1.203 93 H CB 1.087 30.794 29.762 -0.092 0.000 1.558 93 H HN 0.026 nan 8.280 nan 0.000 0.522 94 V N 4.532 124.383 119.914 -0.105 0.000 2.509 94 V HA 0.153 4.276 4.120 0.005 0.000 0.284 94 V C 0.265 176.284 176.094 -0.126 0.000 1.047 94 V CA -0.701 61.522 62.300 -0.130 0.000 0.952 94 V CB 0.970 32.688 31.823 -0.175 0.000 0.988 94 V HN 0.565 nan 8.190 nan 0.000 0.469 95 L N 6.381 127.528 121.223 -0.127 0.000 2.361 95 L HA 0.435 4.778 4.340 0.005 0.000 0.278 95 L C -0.441 176.338 176.870 -0.152 0.000 1.113 95 L CA 0.081 54.836 54.840 -0.143 0.000 0.849 95 L CB 0.339 42.295 42.059 -0.171 0.000 1.155 95 L HN 0.422 nan 8.230 nan 0.000 0.452 96 L N 4.621 125.774 121.223 -0.118 0.000 2.362 96 L HA 0.527 4.870 4.340 0.005 0.000 0.271 96 L C -0.449 176.393 176.870 -0.048 0.000 1.002 96 L CA -0.715 54.083 54.840 -0.069 0.000 0.818 96 L CB 2.298 44.369 42.059 0.020 0.000 1.298 96 L HN 0.443 nan 8.230 nan 0.000 0.420 97 L N 2.633 123.794 121.223 -0.104 0.000 2.290 97 L HA 0.348 4.690 4.340 0.005 0.000 0.284 97 L C 0.026 176.869 176.870 -0.045 0.000 1.078 97 L CA 0.032 54.780 54.840 -0.153 0.000 0.815 97 L CB 1.054 42.862 42.059 -0.419 0.000 1.162 97 L HN 0.608 nan 8.230 nan 0.000 0.435 98 Q N 3.345 123.126 119.800 -0.031 0.000 2.290 98 Q HA 0.481 4.823 4.340 0.005 0.000 0.259 98 Q C -1.522 174.445 176.000 -0.055 0.000 0.941 98 Q CA -0.874 54.797 55.803 -0.220 0.000 0.912 98 Q CB 1.480 30.064 28.738 -0.258 0.000 1.244 98 Q HN 0.450 nan 8.270 nan 0.000 0.441 99 L N 4.581 125.764 121.223 -0.067 0.000 2.294 99 L HA 0.542 4.885 4.340 0.005 0.000 0.283 99 L C 0.707 177.548 176.870 -0.048 0.000 1.015 99 L CA 0.706 55.575 54.840 0.047 0.000 0.831 99 L CB 1.254 43.434 42.059 0.201 0.000 1.217 99 L HN 0.961 nan 8.230 nan 0.000 0.420 100 G N 2.790 111.553 108.800 -0.062 0.000 2.531 100 G HA2 -0.367 3.596 3.960 0.005 0.000 0.274 100 G HA3 -0.367 3.596 3.960 0.005 0.000 0.274 100 G C 0.695 175.532 174.900 -0.106 0.000 1.159 100 G CA 0.613 45.673 45.100 -0.067 0.000 0.969 100 G HN 0.747 nan 8.290 nan 0.000 0.554 101 T N -4.010 110.486 114.554 -0.096 0.000 2.978 101 T HA 0.336 4.689 4.350 0.005 0.000 0.248 101 T C 1.954 176.579 174.700 -0.125 0.000 1.018 101 T CA 1.881 63.925 62.100 -0.092 0.000 1.026 101 T CB 0.161 69.011 68.868 -0.030 0.000 1.032 101 T HN 1.772 nan 8.240 nan 0.000 0.485 102 T N -1.413 113.076 114.554 -0.109 0.000 3.040 102 T HA 0.432 4.784 4.350 0.005 0.000 0.266 102 T C -0.289 174.402 174.700 -0.015 0.000 1.005 102 T CA -0.609 61.474 62.100 -0.029 0.000 0.906 102 T CB -0.283 68.600 68.868 0.024 0.000 1.082 102 T HN 0.272 nan 8.240 nan 0.000 0.531 103 F N 1.643 121.383 119.950 -0.349 0.000 2.495 103 F HA 0.715 5.245 4.527 0.005 0.000 0.327 103 F C -1.799 173.707 175.800 -0.491 0.000 1.103 103 F CA -2.156 55.695 58.000 -0.249 0.000 0.949 103 F CB 1.382 40.306 39.000 -0.126 0.000 1.142 103 F HN 0.010 nan 8.300 nan 0.000 0.457 104 F N 4.708 124.157 119.950 -0.835 0.000 2.565 104 F HA 0.534 5.064 4.527 0.006 0.000 0.313 104 F C -0.690 174.676 175.800 -0.724 0.000 1.091 104 F CA -0.889 56.807 58.000 -0.506 0.000 0.915 104 F CB 2.208 41.103 39.000 -0.175 0.000 1.208 104 F HN 0.397 nan 8.300 nan 0.000 0.453 105 K N 2.373 122.648 120.400 -0.208 0.000 2.482 105 K HA 0.729 5.051 4.320 0.005 0.000 0.257 105 K C -1.740 174.774 176.600 -0.143 0.000 0.969 105 K CA -0.911 55.271 56.287 -0.175 0.000 0.842 105 K CB 2.294 34.775 32.500 -0.033 0.000 1.359 105 K HN 0.629 nan 8.250 nan 0.000 0.441 106 L N 2.156 123.290 121.223 -0.149 0.000 2.417 106 L HA 0.321 4.664 4.340 0.005 0.000 0.268 106 L C -1.917 174.841 176.870 -0.186 0.000 1.158 106 L CA -2.033 52.709 54.840 -0.162 0.000 0.819 106 L CB 0.614 42.585 42.059 -0.147 0.000 1.112 106 L HN 0.566 nan 8.230 nan 0.000 0.458 107 P HA 0.220 nan 4.420 nan 0.000 0.267 107 P C -0.160 177.009 177.300 -0.218 0.000 1.205 107 P CA 0.239 63.183 63.100 -0.260 0.000 0.765 107 P CB 1.189 32.699 31.700 -0.316 0.000 0.828 108 G N 0.845 109.533 108.800 -0.187 0.000 2.360 108 G HA2 0.561 4.524 3.960 0.005 0.000 0.276 108 G HA3 0.561 4.524 3.960 0.005 0.000 0.276 108 G C -0.764 174.075 174.900 -0.102 0.000 1.256 108 G CA 0.240 45.253 45.100 -0.146 0.000 0.890 108 G HN 0.797 nan 8.290 nan 0.000 0.486 109 G N -1.312 107.443 108.800 -0.074 0.000 2.368 109 G HA2 0.472 4.435 3.960 0.005 0.000 0.269 109 G HA3 0.472 4.435 3.960 0.005 0.000 0.269 109 G C -1.606 173.273 174.900 -0.035 0.000 1.291 109 G CA -0.232 44.840 45.100 -0.046 0.000 0.903 109 G HN 0.744 nan 8.290 nan 0.000 0.483 110 E N 0.367 120.556 120.200 -0.018 0.000 2.227 110 E HA 0.488 4.841 4.350 0.005 0.000 0.282 110 E C 0.036 176.633 176.600 -0.006 0.000 1.015 110 E CA -0.405 55.992 56.400 -0.005 0.000 0.823 110 E CB 1.783 31.489 29.700 0.010 0.000 1.081 110 E HN 0.361 nan 8.360 nan 0.000 0.396 111 L N 3.356 124.578 121.223 -0.002 0.000 2.456 111 L HA 0.082 4.424 4.340 0.005 0.000 0.272 111 L C 0.600 177.478 176.870 0.013 0.000 1.189 111 L CA -0.399 54.441 54.840 0.001 0.000 0.846 111 L CB 0.161 42.224 42.059 0.006 0.000 1.111 111 L HN 0.479 nan 8.230 nan 0.000 0.475 112 N N 3.114 121.820 118.700 0.010 0.000 2.482 112 N HA 0.187 4.930 4.740 0.005 0.000 0.260 112 N C -2.327 173.195 175.510 0.021 0.000 1.236 112 N CA -1.262 51.797 53.050 0.016 0.000 0.938 112 N CB 0.181 38.676 38.487 0.012 0.000 1.128 112 N HN 0.283 nan 8.380 nan 0.000 0.448 113 P HA 0.045 nan 4.420 nan 0.000 0.261 113 P C 0.873 178.188 177.300 0.025 0.000 1.183 113 P CA 0.755 63.871 63.100 0.027 0.000 0.761 113 P CB 0.212 31.927 31.700 0.023 0.000 0.785 114 G N 2.017 110.835 108.800 0.030 0.000 2.253 114 G HA2 -0.295 3.668 3.960 0.005 0.000 0.251 114 G HA3 -0.295 3.668 3.960 0.005 0.000 0.251 114 G C 0.317 175.233 174.900 0.026 0.000 0.998 114 G CA 0.061 45.178 45.100 0.029 0.000 0.621 114 G HN 0.624 nan 8.290 nan 0.000 0.524 115 E N 1.179 121.392 120.200 0.022 0.000 2.413 115 E HA 0.345 4.698 4.350 0.005 0.000 0.263 115 E C 0.204 176.813 176.600 0.015 0.000 1.015 115 E CA 0.026 56.434 56.400 0.014 0.000 0.916 115 E CB 0.246 29.950 29.700 0.006 0.000 0.947 115 E HN 0.327 nan 8.360 nan 0.000 0.440 116 D N 2.828 123.233 120.400 0.008 0.000 2.382 116 D HA -0.035 4.608 4.640 0.005 0.000 0.245 116 D C 0.662 176.952 176.300 -0.016 0.000 1.120 116 D CA 0.288 54.292 54.000 0.006 0.000 0.890 116 D CB 0.916 41.717 40.800 0.001 0.000 1.201 116 D HN 0.458 nan 8.370 nan 0.000 0.433 117 E N 1.650 121.849 120.200 -0.002 0.000 2.038 117 E HA -0.169 4.184 4.350 0.005 0.000 0.195 117 E C 1.948 178.433 176.600 -0.191 0.000 1.000 117 E CA 1.099 57.485 56.400 -0.023 0.000 0.803 117 E CB 0.010 29.779 29.700 0.115 0.000 0.750 117 E HN 0.356 nan 8.360 nan 0.000 0.448 118 V N 1.499 121.263 119.914 -0.251 0.000 2.323 118 V HA -0.220 3.903 4.120 0.005 0.000 0.244 118 V C 2.103 178.065 176.094 -0.220 0.000 1.041 118 V CA 1.768 63.836 62.300 -0.387 0.000 1.025 118 V CB -0.517 31.126 31.823 -0.300 0.000 0.656 118 V HN 0.219 nan 8.190 nan 0.000 0.451 119 E N 0.485 120.615 120.200 -0.117 0.000 2.070 119 E HA -0.218 4.134 4.350 0.005 0.000 0.197 119 E C 2.307 178.863 176.600 -0.074 0.000 1.004 119 E CA 1.434 57.794 56.400 -0.066 0.000 0.805 119 E CB -0.532 29.150 29.700 -0.031 0.000 0.744 119 E HN 0.651 nan 8.360 nan 0.000 0.451 120 G N 1.159 109.909 108.800 -0.083 0.000 2.422 120 G HA2 -0.246 3.716 3.960 0.005 0.000 0.218 120 G HA3 -0.246 3.716 3.960 0.005 0.000 0.218 120 G C 1.517 176.346 174.900 -0.119 0.000 1.146 120 G CA 0.497 45.550 45.100 -0.077 0.000 0.769 120 G HN 0.129 nan 8.290 nan 0.000 0.547 121 L N 0.521 121.630 121.223 -0.189 0.000 2.072 121 L HA 0.166 4.509 4.340 0.005 0.000 0.205 121 L C 2.675 179.372 176.870 -0.289 0.000 1.079 121 L CA 1.713 56.403 54.840 -0.250 0.000 0.752 121 L CB -0.545 41.298 42.059 -0.359 0.000 0.906 121 L HN 0.139 nan 8.230 nan 0.000 0.436 122 K N -0.879 119.388 120.400 -0.222 0.000 2.032 122 K HA -0.200 4.122 4.320 0.005 0.000 0.209 122 K C 2.290 178.849 176.600 -0.068 0.000 1.048 122 K CA 1.316 57.518 56.287 -0.142 0.000 0.927 122 K CB -0.324 32.215 32.500 0.065 0.000 0.712 122 K HN 0.218 nan 8.250 nan 0.000 0.441 123 R N 1.341 121.816 120.500 -0.043 0.000 2.094 123 R HA -0.159 4.183 4.340 0.005 0.000 0.239 123 R C 2.269 178.544 176.300 -0.041 0.000 1.137 123 R CA 1.642 57.736 56.100 -0.011 0.000 0.943 123 R CB -0.551 29.738 30.300 -0.017 0.000 0.850 123 R HN 0.184 nan 8.270 nan 0.000 0.433 124 L N 0.283 121.445 121.223 -0.102 0.000 2.083 124 L HA -0.200 4.143 4.340 0.005 0.000 0.209 124 L C 2.715 179.478 176.870 -0.179 0.000 1.083 124 L CA 0.948 55.717 54.840 -0.118 0.000 0.752 124 L CB -0.315 41.666 42.059 -0.129 0.000 0.899 124 L HN 0.206 nan 8.230 nan 0.000 0.433 125 M N -0.474 118.925 119.600 -0.335 0.000 2.117 125 M HA -0.138 4.345 4.480 0.005 0.000 0.262 125 M C 2.607 178.832 176.300 -0.124 0.000 1.065 125 M CA 2.321 57.293 55.300 -0.546 0.000 1.114 125 M CB -1.514 30.203 32.600 -1.472 0.000 1.361 125 M HN 0.464 nan 8.290 nan 0.000 0.408 126 T N -1.885 112.747 114.554 0.131 0.000 2.777 126 T HA -0.101 4.252 4.350 0.005 0.000 0.266 126 T C 1.692 176.488 174.700 0.161 0.000 1.040 126 T CA 1.288 63.583 62.100 0.326 0.000 1.141 126 T CB -0.443 68.618 68.868 0.321 0.000 0.868 126 T HN 0.411 nan 8.240 nan 0.000 0.444 127 E N 1.334 121.579 120.200 0.075 0.000 2.049 127 E HA -0.123 4.230 4.350 0.005 0.000 0.198 127 E C 2.305 178.936 176.600 0.053 0.000 1.007 127 E CA 1.832 58.263 56.400 0.052 0.000 0.809 127 E CB -0.381 29.331 29.700 0.021 0.000 0.749 127 E HN 0.800 nan 8.360 nan 0.000 0.450 128 I N -2.242 118.337 120.570 0.015 0.000 2.852 128 I HA -0.035 4.138 4.170 0.005 0.000 0.264 128 I C 1.439 177.576 176.117 0.034 0.000 1.179 128 I CA 0.703 62.004 61.300 0.002 0.000 1.480 128 I CB 0.319 38.257 38.000 -0.103 0.000 1.111 128 I HN 0.029 nan 8.210 nan 0.000 0.441 129 L N 1.187 122.465 121.223 0.091 0.000 3.174 129 L HA 0.490 4.833 4.340 0.005 0.000 0.283 129 L C 1.268 178.362 176.870 0.373 0.000 1.187 129 L CA 0.093 55.047 54.840 0.191 0.000 1.018 129 L CB 0.159 42.267 42.059 0.082 0.000 1.433 129 L HN 0.202 nan 8.230 nan 0.000 0.593 130 G N 1.500 110.500 108.800 0.334 0.000 2.340 130 G HA2 0.205 4.167 3.960 0.005 0.000 0.245 130 G HA3 0.205 4.167 3.960 0.005 0.000 0.245 130 G C 0.474 175.484 174.900 0.184 0.000 1.294 130 G CA -0.361 44.917 45.100 0.298 0.000 0.896 130 G HN 0.369 nan 8.290 nan 0.000 0.522 131 R N 2.292 122.865 120.500 0.121 0.000 2.873 131 R HA 0.052 4.395 4.340 0.005 0.000 0.267 131 R C 0.159 176.483 176.300 0.039 0.000 1.009 131 R CA -0.149 55.981 56.100 0.050 0.000 1.152 131 R CB 0.627 30.905 30.300 -0.037 0.000 1.047 131 R HN 0.462 nan 8.270 nan 0.000 0.470 132 Q N 0.587 120.401 119.800 0.025 0.000 2.352 132 Q HA -0.037 4.305 4.340 0.005 0.000 0.212 132 Q C 0.201 176.203 176.000 0.003 0.000 0.888 132 Q CA 0.595 56.411 55.803 0.022 0.000 0.934 132 Q CB 0.364 29.117 28.738 0.026 0.000 1.093 132 Q HN 0.757 nan 8.270 nan 0.000 0.523 133 D N -0.354 120.039 120.400 -0.012 0.000 2.346 133 D HA 0.058 4.701 4.640 0.005 0.000 0.248 133 D C 1.251 177.535 176.300 -0.026 0.000 1.173 133 D CA 0.748 54.734 54.000 -0.023 0.000 0.878 133 D CB -0.312 40.465 40.800 -0.037 0.000 0.919 133 D HN 0.260 nan 8.370 nan 0.000 0.513 134 G N -0.461 108.328 108.800 -0.018 0.000 2.412 134 G HA2 -0.351 3.612 3.960 0.005 0.000 0.252 134 G HA3 -0.351 3.612 3.960 0.005 0.000 0.252 134 G C 0.433 175.314 174.900 -0.033 0.000 1.038 134 G CA 0.304 45.392 45.100 -0.019 0.000 0.628 134 G HN 0.468 nan 8.290 nan 0.000 0.531 135 V N 3.320 123.205 119.914 -0.048 0.000 2.452 135 V HA 0.320 4.442 4.120 0.005 0.000 0.286 135 V C 0.926 176.974 176.094 -0.077 0.000 0.995 135 V CA 0.623 62.881 62.300 -0.070 0.000 1.116 135 V CB -0.014 31.755 31.823 -0.089 0.000 0.954 135 V HN 0.647 nan 8.190 nan 0.000 0.473 136 L N 3.832 125.011 121.223 -0.074 0.000 2.319 136 L HA 0.554 4.897 4.340 0.005 0.000 0.280 136 L C 0.051 176.831 176.870 -0.151 0.000 1.099 136 L CA -0.340 54.453 54.840 -0.078 0.000 0.828 136 L CB -0.067 41.965 42.059 -0.044 0.000 1.150 136 L HN 0.509 nan 8.230 nan 0.000 0.442 137 Q N 1.292 120.961 119.800 -0.217 0.000 2.395 137 Q HA 0.146 4.489 4.340 0.005 0.000 0.271 137 Q C -0.582 175.131 176.000 -0.478 0.000 1.026 137 Q CA 0.717 56.248 55.803 -0.453 0.000 0.900 137 Q CB 0.569 28.865 28.738 -0.736 0.000 1.266 137 Q HN 0.685 nan 8.270 nan 0.000 0.430 138 D N 2.997 123.104 120.400 -0.489 0.000 2.453 138 D HA 0.153 4.796 4.640 0.005 0.000 0.238 138 D C -1.347 174.767 176.300 -0.310 0.000 1.088 138 D CA -0.384 53.429 54.000 -0.312 0.000 0.854 138 D CB 0.422 41.127 40.800 -0.160 0.000 1.076 138 D HN 0.438 nan 8.370 nan 0.000 0.533 139 W N 2.805 124.112 121.300 0.012 0.000 2.322 139 W HA 0.335 4.998 4.660 0.005 0.000 0.307 139 W C 0.202 176.721 176.519 -0.000 0.000 1.220 139 W CA -0.857 56.495 57.345 0.012 0.000 1.210 139 W CB 1.068 30.524 29.460 -0.008 0.000 1.223 139 W HN 0.037 nan 8.180 nan 0.000 0.511 140 V N 6.296 126.349 119.914 0.231 0.000 2.318 140 V HA 0.299 4.421 4.120 0.005 0.000 0.271 140 V C -0.032 176.139 176.094 0.129 0.000 1.030 140 V CA -0.637 61.749 62.300 0.142 0.000 0.844 140 V CB 0.112 31.999 31.823 0.107 0.000 1.015 140 V HN 0.389 nan 8.190 nan 0.000 0.460 141 I N 4.459 125.079 120.570 0.083 0.000 2.464 141 I HA 0.436 4.609 4.170 0.005 0.000 0.277 141 I C -0.212 175.941 176.117 0.061 0.000 1.040 141 I CA -0.108 61.218 61.300 0.045 0.000 1.153 141 I CB 1.466 39.412 38.000 -0.090 0.000 1.274 141 I HN 0.453 nan 8.210 nan 0.000 0.469 142 D N 2.987 123.454 120.400 0.111 0.000 2.469 142 D HA 0.169 4.812 4.640 0.005 0.000 0.213 142 D C -0.210 176.198 176.300 0.180 0.000 1.135 142 D CA 0.344 54.419 54.000 0.125 0.000 0.834 142 D CB 0.933 41.794 40.800 0.102 0.000 1.009 142 D HN 0.412 nan 8.370 nan 0.000 0.507 143 D N 0.740 121.283 120.400 0.238 0.000 2.696 143 D HA 0.133 4.775 4.640 0.005 0.000 0.251 143 D C -0.705 175.769 176.300 0.290 0.000 1.188 143 D CA -0.393 53.764 54.000 0.260 0.000 0.876 143 D CB 2.673 43.625 40.800 0.254 0.000 1.334 143 D HN -0.038 nan 8.370 nan 0.000 0.540 144 C N 3.934 123.338 119.300 0.174 0.000 2.347 144 C HA 0.441 4.904 4.460 0.005 0.000 0.353 144 C C 1.792 176.787 174.990 0.009 0.000 1.273 144 C CA -0.435 58.535 59.018 -0.081 0.000 1.861 144 C CB -1.235 26.419 27.740 -0.144 0.000 2.420 144 C HN 0.730 nan 8.230 nan 0.000 0.542 145 I N 3.812 124.366 120.570 -0.027 0.000 4.139 145 I HA 0.553 4.726 4.170 0.005 0.000 0.320 145 I C 0.735 176.873 176.117 0.035 0.000 1.290 145 I CA 0.441 61.794 61.300 0.089 0.000 1.253 145 I CB 0.057 38.178 38.000 0.202 0.000 1.122 145 I HN 0.733 nan 8.210 nan 0.000 0.421 146 G N 0.736 109.513 108.800 -0.038 0.000 2.430 146 G HA2 0.390 4.353 3.960 0.005 0.000 0.300 146 G HA3 0.390 4.353 3.960 0.005 0.000 0.300 146 G C -2.203 172.659 174.900 -0.063 0.000 1.330 146 G CA -0.647 44.447 45.100 -0.010 0.000 0.813 146 G HN 0.090 nan 8.290 nan 0.000 0.487 147 N N -0.758 117.888 118.700 -0.090 0.000 2.406 147 N HA 0.437 5.180 4.740 0.005 0.000 0.283 147 N C -2.022 173.238 175.510 -0.417 0.000 1.074 147 N CA -0.301 52.591 53.050 -0.263 0.000 0.916 147 N CB 2.311 40.566 38.487 -0.387 0.000 1.639 147 N HN 0.497 nan 8.380 nan 0.000 0.485 148 W N 1.275 122.294 121.300 -0.468 0.000 2.785 148 W HA 0.555 5.219 4.660 0.007 0.000 0.333 148 W C -0.541 175.783 176.519 -0.325 0.000 1.062 148 W CA -0.501 56.691 57.345 -0.255 0.000 1.233 148 W CB 1.466 30.840 29.460 -0.143 0.000 1.413 148 W HN 0.230 nan 8.180 nan 0.000 0.489 149 W N 2.891 124.316 121.300 0.209 0.000 2.666 149 W HA 0.500 5.161 4.660 0.001 0.000 0.334 149 W C -0.103 176.522 176.519 0.178 0.000 1.051 149 W CA -1.274 56.166 57.345 0.159 0.000 1.224 149 W CB 2.067 31.551 29.460 0.040 0.000 1.405 149 W HN 0.058 nan 8.180 nan 0.000 0.513 150 R N 4.688 125.390 120.500 0.337 0.000 2.239 150 R HA 0.201 4.544 4.340 0.005 0.000 0.332 150 R C -1.484 174.898 176.300 0.136 0.000 0.988 150 R CA -1.498 54.738 56.100 0.228 0.000 0.859 150 R CB 1.551 31.948 30.300 0.161 0.000 1.148 150 R HN 0.088 nan 8.270 nan 0.000 0.482 151 P HA -0.101 nan 4.420 nan 0.000 0.216 151 P C -0.662 176.543 177.300 -0.159 0.000 1.153 151 P CA 1.086 64.183 63.100 -0.005 0.000 0.844 151 P CB 0.368 32.071 31.700 0.005 0.000 0.787 152 N N -1.738 116.868 118.700 -0.158 0.000 2.653 152 N HA 0.360 5.102 4.740 0.005 0.000 0.294 152 N C -0.728 174.572 175.510 -0.350 0.000 1.305 152 N CA -0.777 52.089 53.050 -0.307 0.000 0.827 152 N CB 0.458 38.862 38.487 -0.139 0.000 1.415 152 N HN -0.241 nan 8.380 nan 0.000 0.546 153 F N 1.058 120.964 119.950 -0.074 0.000 2.668 153 F HA 0.245 4.775 4.527 0.006 0.000 0.365 153 F C 0.237 175.795 175.800 -0.403 0.000 1.165 153 F CA 0.360 58.342 58.000 -0.030 0.000 1.344 153 F CB -0.626 38.373 39.000 -0.002 0.000 1.658 153 F HN 0.098 nan 8.300 nan 0.000 0.620 154 E N -0.401 119.642 120.200 -0.261 0.000 2.433 154 E HA 0.261 4.613 4.350 0.005 0.000 0.278 154 E C -2.047 174.505 176.600 -0.080 0.000 0.976 154 E CA -1.851 54.245 56.400 -0.508 0.000 0.793 154 E CB 1.671 31.237 29.700 -0.224 0.000 1.311 154 E HN -0.105 nan 8.360 nan 0.000 0.460 155 P HA 0.005 nan 4.420 nan 0.000 0.218 155 P C -2.079 175.271 177.300 0.084 0.000 1.149 155 P CA 0.835 64.053 63.100 0.196 0.000 0.817 155 P CB -0.809 30.972 31.700 0.134 0.000 0.785 156 P HA 0.126 nan 4.420 nan 0.000 0.271 156 P C -0.396 176.852 177.300 -0.087 0.000 1.220 156 P CA 0.616 63.674 63.100 -0.070 0.000 0.768 156 P CB 0.347 32.058 31.700 0.019 0.000 0.848 157 Q N 1.678 121.332 119.800 -0.245 0.000 2.433 157 Q HA 0.614 4.957 4.340 0.005 0.000 0.279 157 Q C -1.172 174.687 176.000 -0.236 0.000 1.105 157 Q CA -0.635 55.140 55.803 -0.046 0.000 0.815 157 Q CB 2.025 30.836 28.738 0.122 0.000 1.403 157 Q HN 0.401 nan 8.270 nan 0.000 0.435 158 Y N -0.302 120.150 120.300 0.253 0.000 2.524 158 Y HA 0.313 4.862 4.550 -0.000 0.000 0.347 158 Y C -1.952 173.623 175.900 -0.542 0.000 1.005 158 Y CA -2.272 55.694 58.100 -0.223 0.000 1.025 158 Y CB 1.771 39.845 38.460 -0.643 0.000 1.275 158 Y HN 0.493 nan 8.280 nan 0.000 0.460 159 P HA 0.014 nan 4.420 nan 0.000 0.258 159 P C -1.404 175.814 177.300 -0.137 0.000 1.403 159 P CA 0.711 63.205 63.100 -1.011 0.000 0.826 159 P CB -0.513 30.514 31.700 -1.122 0.000 1.414 160 Y N -3.510 116.899 120.300 0.183 0.000 2.641 160 Y HA 0.446 5.000 4.550 0.007 0.000 0.333 160 Y C -0.572 175.230 175.900 -0.164 0.000 1.174 160 Y CA -1.796 56.306 58.100 0.003 0.000 1.057 160 Y CB 0.266 38.655 38.460 -0.118 0.000 1.322 160 Y HN -0.359 nan 8.280 nan 0.000 0.457 161 I N 3.826 124.092 120.570 -0.507 0.000 2.505 161 I HA 0.206 4.379 4.170 0.005 0.000 0.287 161 I C -2.139 173.905 176.117 -0.121 0.000 1.104 161 I CA -1.440 59.567 61.300 -0.489 0.000 1.387 161 I CB 0.279 37.834 38.000 -0.741 0.000 1.404 161 I HN 0.390 nan 8.210 nan 0.000 0.528 162 P HA 0.047 nan 4.420 nan 0.000 0.271 162 P C -0.326 176.860 177.300 -0.189 0.000 1.233 162 P CA -0.367 62.694 63.100 -0.065 0.000 0.789 162 P CB 0.527 32.090 31.700 -0.228 0.000 0.951 163 A N 2.021 124.677 122.820 -0.273 0.000 2.546 163 A HA 0.054 4.377 4.320 0.005 0.000 0.243 163 A C 0.459 177.754 177.584 -0.482 0.000 1.063 163 A CA 0.237 51.956 52.037 -0.529 0.000 0.757 163 A CB -0.956 17.633 19.000 -0.686 0.000 0.991 163 A HN 0.830 nan 8.150 nan 0.000 0.503 164 H N -0.266 118.755 119.070 -0.083 0.000 3.047 164 H HA -0.145 4.415 4.556 0.006 0.000 0.263 164 H C -0.215 175.074 175.328 -0.064 0.000 1.168 164 H CA 0.995 57.003 56.048 -0.066 0.000 1.152 164 H CB -1.823 27.906 29.762 -0.054 0.000 1.278 164 H HN 0.541 nan 8.280 nan 0.000 0.339 165 I N 2.854 123.401 120.570 -0.037 0.000 2.281 165 I HA 0.040 4.212 4.170 0.005 0.000 0.293 165 I C 1.860 177.949 176.117 -0.047 0.000 1.085 165 I CA 0.694 61.968 61.300 -0.045 0.000 1.257 165 I CB 0.926 38.876 38.000 -0.085 0.000 1.430 165 I HN 0.231 nan 8.210 nan 0.000 0.489 166 T N 2.390 116.940 114.554 -0.005 0.000 3.044 166 T HA 0.140 4.492 4.350 0.005 0.000 0.255 166 T C 0.862 175.584 174.700 0.036 0.000 1.073 166 T CA 0.364 62.467 62.100 0.005 0.000 1.125 166 T CB 0.367 69.250 68.868 0.026 0.000 0.908 166 T HN 0.187 nan 8.240 nan 0.000 0.480 167 K N 2.635 123.071 120.400 0.060 0.000 2.624 167 K HA 0.437 4.759 4.320 0.005 0.000 0.200 167 K C -3.124 173.526 176.600 0.083 0.000 1.036 167 K CA -2.481 53.892 56.287 0.144 0.000 1.029 167 K CB 1.411 34.066 32.500 0.258 0.000 1.317 167 K HN 0.229 nan 8.250 nan 0.000 0.555 168 P HA 0.112 nan 4.420 nan 0.000 0.268 168 P C 0.600 177.943 177.300 0.072 0.000 1.205 168 P CA -0.247 62.900 63.100 0.079 0.000 0.771 168 P CB 0.894 32.734 31.700 0.234 0.000 0.858 169 K N 0.969 121.278 120.400 -0.153 0.000 2.305 169 K HA 0.040 4.362 4.320 0.005 0.000 0.199 169 K C 0.599 177.264 176.600 0.107 0.000 1.047 169 K CA 0.927 57.048 56.287 -0.277 0.000 0.976 169 K CB 0.260 32.252 32.500 -0.846 0.000 0.765 169 K HN 0.556 nan 8.250 nan 0.000 0.474 170 E N 0.118 120.408 120.200 0.150 0.000 2.308 170 E HA 0.144 4.497 4.350 0.005 0.000 0.275 170 E C -1.594 175.143 176.600 0.229 0.000 0.890 170 E CA -0.454 56.060 56.400 0.191 0.000 0.754 170 E CB 1.482 31.266 29.700 0.140 0.000 1.207 170 E HN 0.188 nan 8.360 nan 0.000 0.426 171 H N 4.506 123.603 119.070 0.045 0.000 2.587 171 H HA 0.349 4.907 4.556 0.004 0.000 0.325 171 H C -1.225 173.993 175.328 -0.183 0.000 1.012 171 H CA -0.806 55.135 56.048 -0.178 0.000 1.213 171 H CB 1.296 31.013 29.762 -0.075 0.000 1.431 171 H HN 0.288 nan 8.280 nan 0.000 0.492 172 K N 5.501 125.754 120.400 -0.245 0.000 2.307 172 K HA 0.249 4.572 4.320 0.005 0.000 0.263 172 K C -1.290 175.106 176.600 -0.339 0.000 0.973 172 K CA -0.817 55.317 56.287 -0.255 0.000 0.846 172 K CB 1.135 33.580 32.500 -0.093 0.000 1.100 172 K HN 0.535 nan 8.250 nan 0.000 0.438 173 K N 5.560 125.742 120.400 -0.364 0.000 2.323 173 K HA 0.379 4.701 4.320 0.005 0.000 0.259 173 K C -1.174 175.246 176.600 -0.300 0.000 0.947 173 K CA -0.633 55.434 56.287 -0.366 0.000 0.819 173 K CB 0.941 33.192 32.500 -0.414 0.000 1.109 173 K HN 0.527 nan 8.250 nan 0.000 0.429 174 L N 5.044 126.062 121.223 -0.341 0.000 2.317 174 L HA 0.551 4.894 4.340 0.005 0.000 0.281 174 L C -0.814 175.814 176.870 -0.404 0.000 1.024 174 L CA -0.879 53.832 54.840 -0.214 0.000 0.810 174 L CB 0.845 42.868 42.059 -0.060 0.000 1.240 174 L HN 0.550 nan 8.230 nan 0.000 0.427 175 F N 2.150 122.090 119.950 -0.018 0.000 2.561 175 F HA 0.454 4.985 4.527 0.008 0.000 0.321 175 F C -0.139 175.653 175.800 -0.014 0.000 1.065 175 F CA -0.875 57.124 58.000 -0.002 0.000 0.934 175 F CB 1.947 40.932 39.000 -0.025 0.000 1.215 175 F HN 0.202 nan 8.300 nan 0.000 0.471 176 L N 3.310 124.643 121.223 0.183 0.000 2.281 176 L HA 0.536 4.879 4.340 0.005 0.000 0.285 176 L C -0.882 176.029 176.870 0.068 0.000 1.074 176 L CA -0.220 54.651 54.840 0.050 0.000 0.817 176 L CB 0.635 42.631 42.059 -0.104 0.000 1.168 176 L HN 0.368 nan 8.230 nan 0.000 0.434 177 V N 5.779 125.717 119.914 0.039 0.000 2.318 177 V HA 0.300 4.423 4.120 0.005 0.000 0.271 177 V C 0.051 176.205 176.094 0.100 0.000 1.030 177 V CA -0.609 61.733 62.300 0.071 0.000 0.844 177 V CB 0.716 32.559 31.823 0.032 0.000 1.015 177 V HN 0.751 nan 8.190 nan 0.000 0.460 178 Q N 4.913 124.784 119.800 0.117 0.000 2.296 178 Q HA 0.427 4.770 4.340 0.005 0.000 0.263 178 Q C -0.649 175.467 176.000 0.193 0.000 1.026 178 Q CA -0.047 55.836 55.803 0.134 0.000 0.912 178 Q CB 0.999 29.807 28.738 0.116 0.000 1.198 178 Q HN 0.624 nan 8.270 nan 0.000 0.407 179 L N 3.318 124.675 121.223 0.223 0.000 2.371 179 L HA 0.131 4.474 4.340 0.005 0.000 0.272 179 L C 0.962 177.968 176.870 0.227 0.000 1.124 179 L CA -0.589 54.405 54.840 0.257 0.000 0.816 179 L CB 0.506 42.715 42.059 0.250 0.000 1.129 179 L HN 0.652 nan 8.230 nan 0.000 0.448 180 Q N 1.529 121.390 119.800 0.102 0.000 2.651 180 Q HA -0.022 4.321 4.340 0.005 0.000 0.224 180 Q C 0.659 176.499 176.000 -0.267 0.000 1.094 180 Q CA -0.278 55.493 55.803 -0.052 0.000 1.018 180 Q CB 0.758 29.424 28.738 -0.120 0.000 1.292 180 Q HN 0.659 nan 8.270 nan 0.000 0.588 181 E N 0.261 120.121 120.200 -0.565 0.000 2.077 181 E HA -0.175 4.178 4.350 0.005 0.000 0.193 181 E C -0.533 175.547 176.600 -0.867 0.000 0.989 181 E CA 1.275 56.963 56.400 -1.187 0.000 0.800 181 E CB 0.307 29.569 29.700 -0.730 0.000 0.746 181 E HN 0.536 nan 8.360 nan 0.000 0.452 182 K N -0.572 119.496 120.400 -0.553 0.000 2.464 182 K HA 0.743 5.065 4.320 0.005 0.000 0.253 182 K C -1.177 175.192 176.600 -0.386 0.000 0.933 182 K CA -0.743 55.207 56.287 -0.563 0.000 0.801 182 K CB 2.113 34.353 32.500 -0.432 0.000 1.271 182 K HN 0.073 nan 8.250 nan 0.000 0.430 183 A N 1.370 123.964 122.820 -0.376 0.000 2.594 183 A HA 0.779 5.102 4.320 0.005 0.000 0.291 183 A C -1.947 175.232 177.584 -0.674 0.000 1.105 183 A CA -0.861 50.877 52.037 -0.497 0.000 0.694 183 A CB 1.394 20.019 19.000 -0.626 0.000 1.291 183 A HN 0.695 nan 8.150 nan 0.000 0.410 184 L N 0.930 121.738 121.223 -0.692 0.000 2.305 184 L HA 0.870 5.212 4.340 0.005 0.000 0.284 184 L C -1.797 174.725 176.870 -0.581 0.000 1.013 184 L CA -0.323 54.181 54.840 -0.559 0.000 0.819 184 L CB 0.594 42.474 42.059 -0.298 0.000 1.227 184 L HN 0.507 nan 8.230 nan 0.000 0.417 185 F N 3.615 123.487 119.950 -0.130 0.000 2.507 185 F HA 0.821 5.351 4.527 0.005 0.000 0.327 185 F C 0.337 176.198 175.800 0.102 0.000 1.068 185 F CA -0.705 57.316 58.000 0.034 0.000 0.965 185 F CB 1.967 41.062 39.000 0.157 0.000 1.192 185 F HN 0.585 nan 8.300 nan 0.000 0.476 186 A N 1.872 124.890 122.820 0.331 0.000 2.310 186 A HA 0.696 5.019 4.320 0.005 0.000 0.304 186 A C -1.383 176.324 177.584 0.206 0.000 1.231 186 A CA -0.643 51.526 52.037 0.220 0.000 0.799 186 A CB 0.452 19.539 19.000 0.145 0.000 1.162 186 A HN 0.512 nan 8.150 nan 0.000 0.486 187 V N 4.479 124.510 119.914 0.195 0.000 2.385 187 V HA 0.261 4.384 4.120 0.005 0.000 0.269 187 V C -2.230 173.942 176.094 0.130 0.000 1.043 187 V CA -1.727 60.665 62.300 0.154 0.000 0.906 187 V CB 0.929 32.832 31.823 0.134 0.000 0.995 187 V HN 0.721 nan 8.190 nan 0.000 0.467 188 P HA 0.020 nan 4.420 nan 0.000 0.263 188 P C 0.768 178.073 177.300 0.009 0.000 1.175 188 P CA 0.226 63.367 63.100 0.068 0.000 0.761 188 P CB 0.529 32.285 31.700 0.093 0.000 0.794 189 K N 2.535 122.899 120.400 -0.060 0.000 2.218 189 K HA -0.179 4.144 4.320 0.005 0.000 0.205 189 K C 1.439 177.964 176.600 -0.125 0.000 1.046 189 K CA 1.419 57.668 56.287 -0.063 0.000 0.933 189 K CB -0.292 32.175 32.500 -0.055 0.000 0.728 189 K HN 0.581 nan 8.250 nan 0.000 0.454 190 N N -0.223 118.298 118.700 -0.298 0.000 2.515 190 N HA -0.129 4.614 4.740 0.005 0.000 0.185 190 N C -0.176 175.098 175.510 -0.393 0.000 1.109 190 N CA 0.653 53.459 53.050 -0.407 0.000 0.903 190 N CB -0.001 38.056 38.487 -0.717 0.000 0.969 190 N HN 0.180 nan 8.380 nan 0.000 0.450 191 Y N 0.305 120.549 120.300 -0.095 0.000 2.509 191 Y HA 0.453 5.006 4.550 0.005 0.000 0.341 191 Y C 0.351 176.211 175.900 -0.066 0.000 1.038 191 Y CA -1.160 56.894 58.100 -0.077 0.000 1.089 191 Y CB 1.790 40.205 38.460 -0.075 0.000 1.241 191 Y HN -0.330 nan 8.280 nan 0.000 0.468 192 K N 1.770 122.238 120.400 0.114 0.000 2.208 192 K HA 0.553 4.876 4.320 0.005 0.000 0.247 192 K C -1.709 174.885 176.600 -0.010 0.000 0.953 192 K CA -0.992 55.313 56.287 0.029 0.000 0.837 192 K CB 2.018 34.520 32.500 0.002 0.000 1.131 192 K HN 0.321 nan 8.250 nan 0.000 0.431 193 L N 2.953 124.125 121.223 -0.086 0.000 2.307 193 L HA 0.485 4.828 4.340 0.005 0.000 0.284 193 L C -1.038 175.726 176.870 -0.177 0.000 1.023 193 L CA -0.585 54.155 54.840 -0.168 0.000 0.810 193 L CB 1.678 43.561 42.059 -0.293 0.000 1.231 193 L HN 0.493 nan 8.230 nan 0.000 0.423 194 V N 1.917 121.769 119.914 -0.105 0.000 2.914 194 V HA 0.997 5.120 4.120 0.005 0.000 0.314 194 V C -0.454 175.589 176.094 -0.086 0.000 1.084 194 V CA -0.561 61.703 62.300 -0.061 0.000 0.963 194 V CB 1.598 33.467 31.823 0.077 0.000 1.025 194 V HN 1.017 nan 8.190 nan 0.000 0.432 195 A N 2.615 125.401 122.820 -0.057 0.000 2.267 195 A HA 0.925 5.248 4.320 0.005 0.000 0.315 195 A C 0.185 177.796 177.584 0.045 0.000 1.297 195 A CA -0.067 51.966 52.037 -0.008 0.000 0.865 195 A CB 0.433 19.433 19.000 -0.001 0.000 1.165 195 A HN 2.134 nan 8.150 nan 0.000 0.513 196 A N 5.228 127.985 122.820 -0.106 0.000 2.276 196 A HA 0.798 5.120 4.320 0.005 0.000 0.316 196 A C -2.566 174.726 177.584 -0.487 0.000 1.229 196 A CA -1.778 50.085 52.037 -0.290 0.000 0.851 196 A CB 0.346 19.071 19.000 -0.458 0.000 1.165 196 A HN 0.587 nan 8.150 nan 0.000 0.513 197 P HA 0.152 nan 4.420 nan 0.000 0.274 197 P C 0.812 177.603 177.300 -0.849 0.000 1.231 197 P CA -0.338 62.049 63.100 -1.187 0.000 0.790 197 P CB 0.807 31.660 31.700 -1.411 0.000 0.951 198 L N 1.233 122.132 121.223 -0.540 0.000 2.131 198 L HA -0.182 4.161 4.340 0.005 0.000 0.210 198 L C 2.502 179.246 176.870 -0.209 0.000 1.092 198 L CA 1.728 56.396 54.840 -0.287 0.000 0.759 198 L CB -1.008 40.988 42.059 -0.105 0.000 0.903 198 L HN 0.386 nan 8.230 nan 0.000 0.435 199 F N 0.205 120.103 119.950 -0.087 0.000 2.234 199 F HA -0.130 4.398 4.527 0.002 0.000 0.299 199 F C 2.390 178.191 175.800 0.002 0.000 1.087 199 F CA 1.054 59.048 58.000 -0.010 0.000 1.340 199 F CB -0.706 38.284 39.000 -0.016 0.000 1.031 199 F HN -0.032 nan 8.300 nan 0.000 0.500 200 E N 1.619 121.474 120.200 -0.575 0.000 2.110 200 E HA -0.137 4.216 4.350 0.005 0.000 0.193 200 E C 1.816 178.283 176.600 -0.221 0.000 0.988 200 E CA 1.720 57.930 56.400 -0.317 0.000 0.804 200 E CB -0.476 28.917 29.700 -0.512 0.000 0.745 200 E HN 0.616 nan 8.360 nan 0.000 0.458 201 L N -0.816 120.206 121.223 -0.335 0.000 2.202 201 L HA 0.062 4.405 4.340 0.005 0.000 0.205 201 L C 0.777 177.605 176.870 -0.072 0.000 1.083 201 L CA -0.045 54.585 54.840 -0.350 0.000 0.790 201 L CB -0.425 41.363 42.059 -0.451 0.000 0.942 201 L HN 0.122 nan 8.230 nan 0.000 0.452 202 Y N 2.594 122.834 120.300 -0.099 0.000 2.729 202 Y HA -0.121 4.427 4.550 -0.003 0.000 0.331 202 Y C 0.533 176.445 175.900 0.020 0.000 1.208 202 Y CA 0.226 58.316 58.100 -0.016 0.000 1.521 202 Y CB -0.185 38.285 38.460 0.017 0.000 1.233 202 Y HN 0.173 nan 8.280 nan 0.000 0.539 203 D N 3.141 123.222 120.400 -0.531 0.000 3.068 203 D HA -0.252 4.391 4.640 0.005 0.000 0.218 203 D C -0.837 175.373 176.300 -0.151 0.000 1.145 203 D CA 1.073 54.811 54.000 -0.437 0.000 0.896 203 D CB -1.357 39.147 40.800 -0.493 0.000 1.105 203 D HN 0.621 nan 8.370 nan 0.000 0.423 204 N N -0.653 118.006 118.700 -0.067 0.000 2.642 204 N HA 0.495 5.238 4.740 0.005 0.000 0.308 204 N C 0.924 176.465 175.510 0.052 0.000 1.914 204 N CA 0.476 53.542 53.050 0.026 0.000 0.893 204 N CB 0.287 38.845 38.487 0.120 0.000 1.322 204 N HN 0.108 nan 8.380 nan 0.000 0.490 205 A N 0.672 123.491 122.820 -0.002 0.000 1.972 205 A HA 0.041 4.364 4.320 0.005 0.000 0.219 205 A C -0.537 177.038 177.584 -0.017 0.000 1.169 205 A CA 1.109 53.142 52.037 -0.006 0.000 0.635 205 A CB -0.855 18.136 19.000 -0.016 0.000 0.810 205 A HN 0.339 nan 8.150 nan 0.000 0.446 206 P HA -0.039 nan 4.420 nan 0.000 0.222 206 P C 1.396 178.652 177.300 -0.074 0.000 1.147 206 P CA 1.676 64.757 63.100 -0.032 0.000 0.790 206 P CB -0.161 31.525 31.700 -0.024 0.000 0.780 207 G N -2.973 105.751 108.800 -0.126 0.000 2.719 207 G HA2 -0.067 3.895 3.960 0.005 0.000 0.211 207 G HA3 -0.067 3.895 3.960 0.005 0.000 0.211 207 G C 0.597 175.107 174.900 -0.650 0.000 1.140 207 G CA 0.302 45.184 45.100 -0.363 0.000 0.790 207 G HN 0.231 nan 8.290 nan 0.000 0.529 208 Y N -0.236 119.994 120.300 -0.117 0.000 2.610 208 Y HA 0.426 4.978 4.550 0.003 0.000 0.254 208 Y C 1.338 177.140 175.900 -0.163 0.000 1.110 208 Y CA -0.393 57.603 58.100 -0.173 0.000 1.238 208 Y CB 1.009 39.314 38.460 -0.257 0.000 1.322 208 Y HN 0.364 nan 8.280 nan 0.000 0.547 209 G N 1.721 110.511 108.800 -0.018 0.000 2.781 209 G HA2 -0.198 3.765 3.960 0.005 0.000 0.683 209 G HA3 -0.198 3.765 3.960 0.005 0.000 0.683 209 G C -2.032 172.803 174.900 -0.109 0.000 1.390 209 G CA -0.432 44.626 45.100 -0.070 0.000 0.850 209 G HN 0.020 nan 8.290 nan 0.000 0.557 210 P HA 0.034 nan 4.420 nan 0.000 0.225 210 P C 1.974 179.069 177.300 -0.342 0.000 1.156 210 P CA 1.177 64.185 63.100 -0.154 0.000 0.787 210 P CB 0.181 31.828 31.700 -0.088 0.000 0.802 211 I N -0.539 119.641 120.570 -0.649 0.000 2.235 211 I HA -0.128 4.045 4.170 0.005 0.000 0.241 211 I C 2.595 178.504 176.117 -0.346 0.000 1.085 211 I CA 1.094 61.881 61.300 -0.855 0.000 1.378 211 I CB -0.451 36.909 38.000 -1.068 0.000 1.076 211 I HN -0.210 nan 8.210 nan 0.000 0.415 212 I N 0.788 121.199 120.570 -0.265 0.000 2.315 212 I HA -0.224 3.948 4.170 0.005 0.000 0.248 212 I C 2.646 178.668 176.117 -0.157 0.000 1.117 212 I CA 1.483 62.667 61.300 -0.194 0.000 1.404 212 I CB -0.376 37.516 38.000 -0.180 0.000 1.071 212 I HN 0.293 nan 8.210 nan 0.000 0.419 213 S N 0.093 115.732 115.700 -0.102 0.000 2.481 213 S HA -0.090 4.383 4.470 0.005 0.000 0.231 213 S C 1.734 176.336 174.600 0.004 0.000 0.996 213 S CA 0.882 59.045 58.200 -0.061 0.000 0.942 213 S CB -0.459 62.728 63.200 -0.021 0.000 0.768 213 S HN 0.512 nan 8.310 nan 0.000 0.520 214 S N 0.462 116.190 115.700 0.046 0.000 2.572 214 S HA 0.376 4.848 4.470 0.005 0.000 0.228 214 S C 1.285 175.969 174.600 0.140 0.000 0.963 214 S CA -0.478 57.808 58.200 0.143 0.000 0.939 214 S CB -0.566 62.779 63.200 0.242 0.000 0.804 214 S HN 0.458 nan 8.310 nan 0.000 0.480 215 L N 0.820 122.083 121.223 0.066 0.000 2.141 215 L HA 0.054 4.397 4.340 0.005 0.000 0.209 215 L C -0.813 176.114 176.870 0.095 0.000 1.094 215 L CA 0.899 55.778 54.840 0.065 0.000 0.763 215 L CB -1.577 40.473 42.059 -0.015 0.000 0.908 215 L HN 0.256 nan 8.230 nan 0.000 0.437 216 P HA -0.184 nan 4.420 nan 0.000 0.215 216 P C 1.409 178.781 177.300 0.120 0.000 1.153 216 P CA 1.219 64.378 63.100 0.098 0.000 0.853 216 P CB 0.088 31.848 31.700 0.100 0.000 0.788 217 Q N -0.715 119.173 119.800 0.148 0.000 2.050 217 Q HA -0.096 4.247 4.340 0.005 0.000 0.202 217 Q C 2.186 178.254 176.000 0.113 0.000 0.980 217 Q CA 1.286 57.165 55.803 0.127 0.000 0.840 217 Q CB -1.141 27.691 28.738 0.157 0.000 0.898 217 Q HN 0.219 nan 8.270 nan 0.000 0.424 218 L N -0.214 121.093 121.223 0.140 0.000 2.191 218 L HA -0.144 4.199 4.340 0.005 0.000 0.212 218 L C 1.665 178.659 176.870 0.207 0.000 1.103 218 L CA 0.808 55.736 54.840 0.146 0.000 0.769 218 L CB -0.191 41.970 42.059 0.171 0.000 0.908 218 L HN 0.278 nan 8.230 nan 0.000 0.438 219 L N -1.344 120.034 121.223 0.259 0.000 2.585 219 L HA 0.013 4.356 4.340 0.005 0.000 0.226 219 L C 2.571 179.655 176.870 0.356 0.000 1.113 219 L CA 0.372 55.491 54.840 0.466 0.000 0.876 219 L CB -0.149 42.183 42.059 0.455 0.000 1.072 219 L HN 0.241 nan 8.230 nan 0.000 0.468 220 S N 0.933 116.726 115.700 0.155 0.000 2.423 220 S HA -0.218 4.255 4.470 0.005 0.000 0.231 220 S C 2.062 176.635 174.600 -0.045 0.000 1.014 220 S CA 0.880 59.127 58.200 0.078 0.000 0.965 220 S CB -0.378 62.843 63.200 0.036 0.000 0.785 220 S HN 0.580 nan 8.310 nan 0.000 0.495 221 R N -0.032 120.361 120.500 -0.177 0.000 2.189 221 R HA 0.090 4.432 4.340 0.005 0.000 0.223 221 R C -0.324 175.729 176.300 -0.412 0.000 1.092 221 R CA 0.389 56.294 56.100 -0.325 0.000 0.989 221 R CB -0.680 29.345 30.300 -0.458 0.000 0.876 221 R HN 0.410 nan 8.270 nan 0.000 0.457 222 F N 2.220 121.974 119.950 -0.326 0.000 2.412 222 F HA 0.167 4.698 4.527 0.007 0.000 0.348 222 F C 0.706 176.078 175.800 -0.713 0.000 1.102 222 F CA -0.953 56.692 58.000 -0.593 0.000 1.196 222 F CB 0.736 39.167 39.000 -0.948 0.000 1.144 222 F HN 0.027 nan 8.300 nan 0.000 0.541 223 N N 3.748 122.273 118.700 -0.292 0.000 2.439 223 N HA 0.169 4.912 4.740 0.005 0.000 0.243 223 N C -1.366 173.997 175.510 -0.246 0.000 1.088 223 N CA -0.368 52.556 53.050 -0.211 0.000 0.940 223 N CB 0.218 38.651 38.487 -0.091 0.000 1.180 223 N HN 0.238 nan 8.380 nan 0.000 0.505 224 F N 3.514 123.420 119.950 -0.073 0.000 2.396 224 F HA 0.407 4.936 4.527 0.003 0.000 0.343 224 F C 0.726 176.255 175.800 -0.452 0.000 1.104 224 F CA -0.573 57.243 58.000 -0.306 0.000 1.161 224 F CB 0.844 39.561 39.000 -0.471 0.000 1.146 224 F HN 0.235 nan 8.300 nan 0.000 0.522 225 I N 4.113 124.546 120.570 -0.228 0.000 2.339 225 I HA 0.170 4.343 4.170 0.005 0.000 0.290 225 I C -0.975 174.890 176.117 -0.420 0.000 0.994 225 I CA -0.823 60.336 61.300 -0.235 0.000 1.191 225 I CB 0.905 38.838 38.000 -0.110 0.000 1.343 225 I HN 0.430 nan 8.210 nan 0.000 0.458 226 Y N 6.279 126.501 120.300 -0.130 0.000 2.627 226 Y HA 0.318 4.870 4.550 0.003 0.000 0.347 226 Y C 0.269 176.080 175.900 -0.147 0.000 1.099 226 Y CA -0.068 57.834 58.100 -0.330 0.000 1.408 226 Y CB -0.389 37.709 38.460 -0.603 0.000 1.247 226 Y HN 0.662 nan 8.280 nan 0.000 0.506 227 N N 0.000 118.670 118.700 -0.051 0.000 1.763 227 N HA 0.000 4.743 4.740 0.005 0.000 0.220 227 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 227 N CB 0.000 38.552 38.487 0.108 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667