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 3ac9_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.706 176.600 0.176 0.000 0.988 14 K CA 0.000 56.362 56.287 0.125 0.000 0.838 14 K CB 0.000 32.545 32.500 0.075 0.000 1.064 15 Q N 0.751 120.631 119.800 0.133 0.000 2.241 15 Q HA 0.395 4.735 4.340 -0.000 0.000 0.254 15 Q C -1.153 174.950 176.000 0.171 0.000 0.917 15 Q CA -0.850 55.006 55.803 0.089 0.000 0.919 15 Q CB 1.396 30.168 28.738 0.057 0.000 1.237 15 Q HN 0.215 nan 8.270 nan 0.000 0.434 16 Y N -1.341 119.006 120.300 0.079 0.000 2.705 16 Y HA 0.548 5.098 4.550 -0.000 0.000 0.332 16 Y C -1.271 174.687 175.900 0.097 0.000 1.221 16 Y CA -1.576 56.558 58.100 0.056 0.000 1.059 16 Y CB 0.807 39.288 38.460 0.035 0.000 1.298 16 Y HN 0.325 nan 8.280 nan 0.000 0.459 17 I N 2.996 123.722 120.570 0.259 0.000 2.371 17 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 17 I C 0.602 176.869 176.117 0.250 0.000 1.028 17 I CA -0.216 61.191 61.300 0.179 0.000 1.345 17 I CB 1.084 39.156 38.000 0.120 0.000 1.407 17 I HN 0.848 nan 8.210 nan 0.000 0.501 18 I N 3.581 124.244 120.570 0.154 0.000 2.927 18 I HA 0.004 4.174 4.170 -0.000 0.000 0.268 18 I C 0.707 176.896 176.117 0.119 0.000 1.153 18 I CA 0.501 61.899 61.300 0.163 0.000 1.459 18 I CB 0.280 38.327 38.000 0.078 0.000 1.149 18 I HN 0.718 nan 8.210 nan 0.000 0.443 19 S N 0.178 115.938 115.700 0.099 0.000 2.578 19 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 19 S C -1.379 173.268 174.600 0.080 0.000 1.145 19 S CA -0.927 57.320 58.200 0.079 0.000 0.835 19 S CB 2.119 65.357 63.200 0.063 0.000 1.104 19 S HN 0.050 nan 8.310 nan 0.000 0.458 20 E N 1.420 121.660 120.200 0.065 0.000 2.235 20 E HA 0.289 4.639 4.350 -0.000 0.000 0.252 20 E C -1.190 175.440 176.600 0.052 0.000 0.886 20 E CA -0.276 56.162 56.400 0.063 0.000 0.767 20 E CB 1.883 31.617 29.700 0.056 0.000 1.205 20 E HN 0.744 nan 8.360 nan 0.000 0.421 21 E N 4.635 124.867 120.200 0.053 0.000 2.115 21 E HA 0.148 4.498 4.350 -0.000 0.000 0.282 21 E C -0.254 176.368 176.600 0.037 0.000 0.987 21 E CA -0.624 55.800 56.400 0.041 0.000 0.797 21 E CB 0.886 30.608 29.700 0.038 0.000 1.086 21 E HN 0.293 nan 8.360 nan 0.000 0.397 22 L N 6.289 127.530 121.223 0.030 0.000 2.525 22 L HA 0.003 4.343 4.340 -0.000 0.000 0.278 22 L C 0.457 177.340 176.870 0.023 0.000 1.218 22 L CA 0.982 55.838 54.840 0.026 0.000 0.878 22 L CB 0.535 42.606 42.059 0.020 0.000 1.127 22 L HN 0.887 nan 8.230 nan 0.000 0.492 23 I N 2.124 122.708 120.570 0.022 0.000 4.244 23 I HA 0.071 4.241 4.170 -0.000 0.000 0.318 23 I C 0.270 176.395 176.117 0.014 0.000 1.282 23 I CA 0.272 61.583 61.300 0.017 0.000 1.276 23 I CB 0.790 38.800 38.000 0.017 0.000 1.183 23 I HN 0.668 nan 8.210 nan 0.000 0.431 24 S N 0.699 116.409 115.700 0.016 0.000 2.602 24 S HA 0.212 4.682 4.470 -0.000 0.000 0.301 24 S C -1.570 173.040 174.600 0.017 0.000 1.091 24 S CA -0.628 57.581 58.200 0.014 0.000 0.895 24 S CB 1.176 64.385 63.200 0.014 0.000 1.090 24 S HN 0.224 nan 8.310 nan 0.000 0.449 25 E N 2.737 122.943 120.200 0.010 0.000 2.199 25 E HA 0.689 5.039 4.350 -0.000 0.000 0.265 25 E C 0.012 176.611 176.600 -0.001 0.000 0.882 25 E CA -0.624 55.780 56.400 0.007 0.000 0.759 25 E CB 1.606 31.305 29.700 -0.001 0.000 1.148 25 E HN 0.778 nan 8.360 nan 0.000 0.412 26 G N 2.441 111.245 108.800 0.006 0.000 2.568 26 G HA2 0.128 4.088 3.960 -0.000 0.000 0.313 26 G HA3 0.128 4.088 3.960 -0.000 0.000 0.313 26 G C 0.272 175.132 174.900 -0.066 0.000 1.227 26 G CA -0.588 44.509 45.100 -0.005 0.000 0.979 26 G HN 0.651 nan 8.290 nan 0.000 0.486 27 K N -0.928 119.373 120.400 -0.165 0.000 2.228 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 27 K C 1.112 177.339 176.600 -0.622 0.000 1.045 27 K CA 1.860 57.871 56.287 -0.460 0.000 0.931 27 K CB -0.089 32.023 32.500 -0.647 0.000 0.727 27 K HN 0.691 nan 8.250 nan 0.000 0.458 28 W N -1.089 120.216 121.300 0.010 0.000 3.283 28 W HA 0.205 4.865 4.660 0.000 0.000 0.235 28 W C -0.190 176.334 176.519 0.009 0.000 1.123 28 W CA -0.652 56.699 57.345 0.009 0.000 1.534 28 W CB 0.782 30.247 29.460 0.009 0.000 0.839 28 W HN -0.325 nan 8.180 nan 0.000 0.734 29 V N 1.770 121.815 119.914 0.218 0.000 2.876 29 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 29 V C -0.294 175.848 176.094 0.080 0.000 1.085 29 V CA -1.319 61.062 62.300 0.134 0.000 0.945 29 V CB 1.850 33.747 31.823 0.123 0.000 1.017 29 V HN -0.038 nan 8.190 nan 0.000 0.428 30 K N 2.604 123.041 120.400 0.061 0.000 2.385 30 K HA 0.876 5.196 4.320 -0.000 0.000 0.248 30 K C -1.819 174.807 176.600 0.044 0.000 0.955 30 K CA -0.844 55.469 56.287 0.044 0.000 0.816 30 K CB 2.794 35.314 32.500 0.034 0.000 1.250 30 K HN 0.499 nan 8.250 nan 0.000 0.434 31 L N 1.683 122.928 121.223 0.037 0.000 2.341 31 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 31 L C -1.126 175.766 176.870 0.036 0.000 1.005 31 L CA 0.226 55.088 54.840 0.036 0.000 0.818 31 L CB 1.524 43.599 42.059 0.027 0.000 1.259 31 L HN 0.963 nan 8.230 nan 0.000 0.418 32 E N 2.945 123.173 120.200 0.047 0.000 2.433 32 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 32 E C -1.735 174.906 176.600 0.067 0.000 0.976 32 E CA -1.165 55.266 56.400 0.051 0.000 0.793 32 E CB 1.748 31.479 29.700 0.052 0.000 1.311 32 E HN 0.471 nan 8.360 nan 0.000 0.460 33 K N 1.001 121.441 120.400 0.067 0.000 2.235 33 K HA 0.345 4.665 4.320 -0.000 0.000 0.266 33 K C -1.332 175.336 176.600 0.114 0.000 0.980 33 K CA -0.306 56.033 56.287 0.087 0.000 0.849 33 K CB 1.694 34.231 32.500 0.061 0.000 1.098 33 K HN 0.533 nan 8.250 nan 0.000 0.445 34 T N 3.223 117.880 114.554 0.172 0.000 2.758 34 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 34 T C -0.688 174.161 174.700 0.248 0.000 0.981 34 T CA -0.601 61.609 62.100 0.185 0.000 0.965 34 T CB 1.354 70.329 68.868 0.178 0.000 0.927 34 T HN 0.534 nan 8.240 nan 0.000 0.448 35 T N 4.582 119.243 114.554 0.179 0.000 2.799 35 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 35 T C -0.604 174.196 174.700 0.168 0.000 0.973 35 T CA -0.514 61.672 62.100 0.144 0.000 1.035 35 T CB 0.088 68.989 68.868 0.055 0.000 0.932 35 T HN 0.649 nan 8.240 nan 0.000 0.469 36 Y N 0.918 121.186 120.300 -0.053 0.000 2.638 36 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 36 Y C -0.879 174.881 175.900 -0.233 0.000 1.084 36 Y CA -1.993 56.014 58.100 -0.156 0.000 1.068 36 Y CB 1.553 39.935 38.460 -0.131 0.000 1.294 36 Y HN 0.451 nan 8.280 nan 0.000 0.480 37 M N 3.897 123.262 119.600 -0.393 0.000 2.167 37 M HA 0.312 4.792 4.480 -0.000 0.000 0.333 37 M C -1.243 174.921 176.300 -0.226 0.000 1.030 37 M CA -0.616 54.410 55.300 -0.456 0.000 0.963 37 M CB 0.500 32.633 32.600 -0.780 0.000 1.589 37 M HN 0.823 nan 8.290 nan 0.000 0.431 38 D N 5.501 125.789 120.400 -0.186 0.000 2.414 38 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 38 D C -2.229 174.056 176.300 -0.025 0.000 1.252 38 D CA -1.706 52.272 54.000 -0.037 0.000 0.999 38 D CB -0.330 40.453 40.800 -0.029 0.000 1.093 38 D HN 0.382 nan 8.370 nan 0.000 0.515 39 P HA -0.018 nan 4.420 nan 0.000 0.229 39 P C 1.041 178.347 177.300 0.009 0.000 1.160 39 P CA 1.470 64.581 63.100 0.017 0.000 0.777 39 P CB -0.116 31.597 31.700 0.022 0.000 0.814 40 T N -5.366 109.185 114.554 -0.005 0.000 3.088 40 T HA 0.254 4.604 4.350 -0.000 0.000 0.259 40 T C 1.567 176.259 174.700 -0.013 0.000 1.122 40 T CA 0.664 62.760 62.100 -0.007 0.000 1.095 40 T CB -0.866 67.996 68.868 -0.011 0.000 0.930 40 T HN 0.199 nan 8.240 nan 0.000 0.508 41 G N 1.234 110.019 108.800 -0.025 0.000 2.157 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 41 G C -0.096 174.770 174.900 -0.057 0.000 0.982 41 G CA 0.190 45.273 45.100 -0.027 0.000 0.650 41 G HN 0.850 nan 8.290 nan 0.000 0.527 42 K N 0.668 121.020 120.400 -0.080 0.000 2.144 42 K HA 0.540 4.860 4.320 -0.000 0.000 0.270 42 K C -0.186 176.307 176.600 -0.177 0.000 1.005 42 K CA -0.183 56.042 56.287 -0.102 0.000 0.932 42 K CB 0.591 33.040 32.500 -0.085 0.000 1.021 42 K HN 0.005 nan 8.250 nan 0.000 0.462 43 T N 3.714 118.169 114.554 -0.165 0.000 2.806 43 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 43 T C -0.617 173.929 174.700 -0.257 0.000 0.966 43 T CA -0.342 61.628 62.100 -0.216 0.000 1.060 43 T CB 0.495 69.287 68.868 -0.127 0.000 0.927 43 T HN 0.547 nan 8.240 nan 0.000 0.485 44 R N 1.125 121.365 120.500 -0.433 0.000 2.740 44 R HA 0.611 4.951 4.340 -0.000 0.000 0.273 44 R C -0.193 175.967 176.300 -0.233 0.000 0.998 44 R CA -0.935 54.931 56.100 -0.391 0.000 0.900 44 R CB 1.933 31.878 30.300 -0.591 0.000 1.223 44 R HN 0.726 nan 8.270 nan 0.000 0.466 45 T N -2.419 112.171 114.554 0.059 0.000 2.922 45 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 45 T C -0.835 174.158 174.700 0.489 0.000 1.005 45 T CA -0.713 61.528 62.100 0.234 0.000 0.982 45 T CB 2.069 71.007 68.868 0.117 0.000 1.158 45 T HN 0.594 nan 8.240 nan 0.000 0.566 46 W N 0.639 122.037 121.300 0.163 0.000 4.020 46 W HA 0.265 4.925 4.660 -0.000 0.000 0.293 46 W C -1.742 174.808 176.519 0.052 0.000 1.236 46 W CA -0.446 56.962 57.345 0.105 0.000 1.265 46 W CB 1.352 30.854 29.460 0.070 0.000 1.248 46 W HN 0.928 nan 8.180 nan 0.000 0.501 47 E N 3.167 123.293 120.200 -0.124 0.000 2.180 47 E HA 0.356 4.706 4.350 -0.000 0.000 0.283 47 E C -0.177 176.487 176.600 0.107 0.000 1.061 47 E CA 0.246 56.633 56.400 -0.023 0.000 0.861 47 E CB 1.379 31.010 29.700 -0.114 0.000 1.056 47 E HN 0.138 nan 8.360 nan 0.000 0.407 48 S N 1.605 117.409 115.700 0.174 0.000 2.600 48 S HA 0.531 5.001 4.470 -0.000 0.000 0.300 48 S C -0.392 174.271 174.600 0.105 0.000 1.087 48 S CA -0.829 57.487 58.200 0.192 0.000 0.965 48 S CB 1.895 65.208 63.200 0.189 0.000 1.089 48 S HN 0.208 nan 8.310 nan 0.000 0.496 49 V N 1.796 121.765 119.914 0.092 0.000 2.815 49 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 49 V C -0.601 175.527 176.094 0.057 0.000 1.064 49 V CA -0.692 61.647 62.300 0.065 0.000 0.952 49 V CB 1.849 33.705 31.823 0.056 0.000 1.020 49 V HN 0.814 nan 8.190 nan 0.000 0.439 50 K N 2.461 122.892 120.400 0.053 0.000 2.543 50 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 50 K C -1.075 175.561 176.600 0.059 0.000 0.934 50 K CA -0.873 55.443 56.287 0.050 0.000 0.810 50 K CB 2.572 35.099 32.500 0.044 0.000 1.315 50 K HN 0.523 nan 8.250 nan 0.000 0.433 51 R N 1.304 121.843 120.500 0.064 0.000 2.449 51 R HA -0.008 4.332 4.340 -0.000 0.000 0.296 51 R C 1.160 177.508 176.300 0.080 0.000 1.047 51 R CA 0.297 56.451 56.100 0.090 0.000 1.018 51 R CB 0.236 30.593 30.300 0.094 0.000 0.962 51 R HN 0.808 nan 8.270 nan 0.000 0.428 52 T N -1.683 112.922 114.554 0.084 0.000 2.897 52 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 52 T C 1.120 175.844 174.700 0.040 0.000 1.084 52 T CA 1.179 63.306 62.100 0.044 0.000 1.123 52 T CB -0.278 68.596 68.868 0.009 0.000 0.865 52 T HN 0.650 nan 8.240 nan 0.000 0.496 53 T N 0.070 114.669 114.554 0.075 0.000 2.811 53 T HA 0.613 4.963 4.350 -0.000 0.000 0.309 53 T C -0.497 174.242 174.700 0.065 0.000 1.005 53 T CA -0.952 61.192 62.100 0.072 0.000 0.955 53 T CB 0.826 69.766 68.868 0.120 0.000 0.970 53 T HN 0.398 nan 8.240 nan 0.000 0.496 54 R N 2.336 122.863 120.500 0.045 0.000 2.566 54 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 54 R C -1.005 175.313 176.300 0.031 0.000 1.071 54 R CA -0.764 55.360 56.100 0.040 0.000 0.915 54 R CB 1.852 32.174 30.300 0.037 0.000 1.228 54 R HN 0.864 nan 8.270 nan 0.000 0.449 55 K N 0.736 121.154 120.400 0.031 0.000 2.197 55 K HA 0.307 4.627 4.320 -0.000 0.000 0.247 55 K C -0.771 175.844 176.600 0.024 0.000 1.077 55 K CA -1.017 55.285 56.287 0.025 0.000 0.882 55 K CB 1.036 33.551 32.500 0.026 0.000 1.396 55 K HN 0.394 nan 8.250 nan 0.000 0.482 56 E N 2.002 122.215 120.200 0.021 0.000 1.802 56 E HA -0.019 4.331 4.350 -0.000 0.000 0.265 56 E C -0.753 175.862 176.600 0.026 0.000 1.168 56 E CA -0.131 56.281 56.400 0.021 0.000 1.033 56 E CB 0.049 29.759 29.700 0.016 0.000 1.095 56 E HN 0.462 nan 8.360 nan 0.000 0.436 57 Q N 0.963 120.783 119.800 0.033 0.000 3.017 57 Q HA 0.306 4.646 4.340 -0.000 0.000 0.299 57 Q C 0.536 176.573 176.000 0.061 0.000 1.046 57 Q CA -0.867 54.963 55.803 0.044 0.000 0.821 57 Q CB 0.905 29.672 28.738 0.048 0.000 1.481 57 Q HN 0.092 nan 8.270 nan 0.000 0.494 58 T N -1.571 113.043 114.554 0.100 0.000 3.035 58 T HA 0.403 4.753 4.350 -0.000 0.000 0.259 58 T C 0.076 174.878 174.700 0.169 0.000 1.078 58 T CA 0.865 63.072 62.100 0.178 0.000 1.132 58 T CB -0.095 68.930 68.868 0.260 0.000 0.900 58 T HN 0.640 nan 8.240 nan 0.000 0.480 59 A N -0.174 122.725 122.820 0.131 0.000 2.511 59 A HA 0.544 4.864 4.320 -0.000 0.000 0.293 59 A C -0.356 177.260 177.584 0.054 0.000 1.098 59 A CA -0.217 51.840 52.037 0.033 0.000 0.643 59 A CB -0.075 18.871 19.000 -0.090 0.000 1.302 59 A HN 0.052 nan 8.150 nan 0.000 0.446 60 D N -0.294 120.123 120.400 0.028 0.000 2.183 60 D HA 0.336 4.976 4.640 -0.000 0.000 0.203 60 D C 0.975 177.304 176.300 0.049 0.000 0.969 60 D CA 2.306 56.329 54.000 0.038 0.000 0.842 60 D CB 0.190 41.007 40.800 0.028 0.000 0.957 60 D HN 0.991 nan 8.370 nan 0.000 0.484 61 G N -1.168 107.665 108.800 0.055 0.000 2.548 61 G HA2 0.507 4.467 3.960 -0.000 0.000 0.301 61 G HA3 0.507 4.467 3.960 -0.000 0.000 0.301 61 G C -1.482 173.466 174.900 0.080 0.000 1.349 61 G CA -0.215 44.919 45.100 0.058 0.000 0.792 61 G HN 0.120 nan 8.290 nan 0.000 0.481 62 V N -3.044 116.908 119.914 0.064 0.000 3.001 62 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 62 V C -0.023 176.095 176.094 0.041 0.000 1.099 62 V CA -0.598 61.743 62.300 0.067 0.000 0.989 62 V CB 1.353 33.205 31.823 0.049 0.000 1.040 62 V HN 2.111 nan 8.190 nan 0.000 0.434 63 A N 2.453 125.289 122.820 0.027 0.000 2.371 63 A HA 0.888 5.208 4.320 -0.000 0.000 0.311 63 A C -0.845 176.700 177.584 -0.065 0.000 1.068 63 A CA -0.706 51.343 52.037 0.021 0.000 0.744 63 A CB 1.915 20.956 19.000 0.067 0.000 1.239 63 A HN 1.377 nan 8.150 nan 0.000 0.435 64 V N 3.219 123.091 119.914 -0.069 0.000 2.417 64 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 64 V C -0.201 175.699 176.094 -0.323 0.000 1.024 64 V CA -0.212 62.000 62.300 -0.148 0.000 0.861 64 V CB 1.393 33.181 31.823 -0.058 0.000 0.985 64 V HN 0.730 nan 8.190 nan 0.000 0.436 65 I N 7.484 127.751 120.570 -0.505 0.000 2.282 65 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 65 I C -2.470 173.464 176.117 -0.305 0.000 1.090 65 I CA -1.610 59.276 61.300 -0.690 0.000 1.231 65 I CB 1.550 39.001 38.000 -0.915 0.000 1.434 65 I HN 0.433 nan 8.210 nan 0.000 0.487 66 P HA 0.239 nan 4.420 nan 0.000 0.300 66 P C -0.530 176.707 177.300 -0.104 0.000 1.356 66 P CA -0.433 62.601 63.100 -0.110 0.000 0.823 66 P CB 1.458 33.120 31.700 -0.065 0.000 0.934 67 V N 5.468 125.323 119.914 -0.097 0.000 2.334 67 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 67 V C 0.406 176.441 176.094 -0.099 0.000 1.040 67 V CA -0.643 61.618 62.300 -0.066 0.000 0.866 67 V CB 0.924 32.732 31.823 -0.025 0.000 1.019 67 V HN 0.410 nan 8.190 nan 0.000 0.468 68 L N 6.258 127.404 121.223 -0.129 0.000 2.315 68 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 68 L C 0.112 176.928 176.870 -0.091 0.000 1.089 68 L CA 0.640 55.370 54.840 -0.183 0.000 0.833 68 L CB 0.676 42.575 42.059 -0.266 0.000 1.170 68 L HN 0.672 nan 8.230 nan 0.000 0.442 69 Q N 5.626 125.379 119.800 -0.079 0.000 2.333 69 Q HA 0.598 4.938 4.340 -0.000 0.000 0.265 69 Q C -0.901 175.073 176.000 -0.043 0.000 0.989 69 Q CA -0.577 55.205 55.803 -0.035 0.000 0.842 69 Q CB 1.950 30.675 28.738 -0.021 0.000 1.262 69 Q HN 0.543 nan 8.270 nan 0.000 0.451 70 R N 0.783 121.265 120.500 -0.029 0.000 2.575 70 R HA 0.302 4.642 4.340 -0.000 0.000 0.293 70 R C -0.640 175.689 176.300 0.047 0.000 0.983 70 R CA -0.527 55.538 56.100 -0.058 0.000 0.887 70 R CB 2.113 32.256 30.300 -0.262 0.000 1.184 70 R HN 0.443 nan 8.270 nan 0.000 0.445 71 T N 3.114 117.700 114.554 0.053 0.000 2.934 71 T HA 0.066 4.416 4.350 -0.000 0.000 0.306 71 T C 1.082 175.884 174.700 0.171 0.000 1.042 71 T CA 0.601 62.748 62.100 0.078 0.000 1.145 71 T CB 0.046 68.941 68.868 0.045 0.000 0.982 71 T HN 0.654 nan 8.240 nan 0.000 0.544 72 L N 2.862 124.123 121.223 0.062 0.000 4.429 72 L HA -0.204 4.136 4.340 -0.000 0.000 0.422 72 L C 0.423 177.186 176.870 -0.179 0.000 1.149 72 L CA 0.641 55.455 54.840 -0.044 0.000 0.972 72 L CB -2.191 39.834 42.059 -0.057 0.000 2.059 72 L HN 0.798 nan 8.230 nan 0.000 0.870 73 H N -2.026 116.982 119.070 -0.104 0.000 2.731 73 H HA 0.402 4.958 4.556 0.000 0.000 0.368 73 H C -0.450 174.806 175.328 -0.120 0.000 1.168 73 H CA -0.778 55.206 56.048 -0.108 0.000 1.181 73 H CB 1.222 30.972 29.762 -0.020 0.000 1.743 73 H HN -0.108 nan 8.280 nan 0.000 0.547 74 Y N 1.095 121.460 120.300 0.109 0.000 2.597 74 Y HA -0.056 4.494 4.550 -0.000 0.000 0.336 74 Y C 1.180 177.122 175.900 0.070 0.000 1.216 74 Y CA 0.156 58.296 58.100 0.067 0.000 1.463 74 Y CB 0.485 38.972 38.460 0.045 0.000 1.303 74 Y HN 0.446 nan 8.280 nan 0.000 0.576 75 E N 1.685 122.020 120.200 0.226 0.000 2.413 75 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 75 E C -0.943 175.723 176.600 0.110 0.000 1.015 75 E CA -0.130 56.345 56.400 0.124 0.000 0.916 75 E CB 0.510 30.268 29.700 0.095 0.000 0.947 75 E HN 0.481 nan 8.360 nan 0.000 0.440 76 C N 3.262 122.594 119.300 0.055 0.000 2.529 76 C HA 0.505 4.965 4.460 -0.000 0.000 0.329 76 C C -0.367 174.632 174.990 0.014 0.000 1.194 76 C CA -0.824 58.215 59.018 0.036 0.000 1.779 76 C CB 0.635 28.387 27.740 0.020 0.000 2.322 76 C HN 0.563 nan 8.230 nan 0.000 0.500 77 I N 2.937 123.526 120.570 0.033 0.000 2.354 77 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 77 I C -0.092 176.043 176.117 0.030 0.000 0.989 77 I CA -0.275 61.049 61.300 0.039 0.000 1.188 77 I CB 1.247 39.306 38.000 0.099 0.000 1.342 77 I HN 0.293 nan 8.210 nan 0.000 0.457 78 V N 7.634 127.557 119.914 0.015 0.000 2.406 78 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 78 V C 0.349 176.496 176.094 0.087 0.000 1.043 78 V CA -0.344 61.979 62.300 0.038 0.000 0.915 78 V CB 1.331 33.158 31.823 0.006 0.000 0.988 78 V HN 0.468 nan 8.190 nan 0.000 0.466 79 L N 5.302 126.568 121.223 0.071 0.000 2.333 79 L HA 0.812 5.152 4.340 -0.000 0.000 0.263 79 L C -0.462 176.440 176.870 0.054 0.000 1.014 79 L CA -1.093 53.777 54.840 0.050 0.000 0.820 79 L CB 2.368 44.416 42.059 -0.018 0.000 1.352 79 L HN 0.540 nan 8.230 nan 0.000 0.421 80 V N -1.006 118.934 119.914 0.043 0.000 2.715 80 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 80 V C -0.752 175.369 176.094 0.046 0.000 1.054 80 V CA -0.831 61.501 62.300 0.053 0.000 0.928 80 V CB 1.746 33.605 31.823 0.060 0.000 1.007 80 V HN 0.777 nan 8.190 nan 0.000 0.437 81 K N 3.198 123.642 120.400 0.074 0.000 2.345 81 K HA 0.720 5.040 4.320 -0.000 0.000 0.255 81 K C -0.946 175.762 176.600 0.180 0.000 0.934 81 K CA -0.469 55.885 56.287 0.110 0.000 0.801 81 K CB 1.783 34.344 32.500 0.102 0.000 1.137 81 K HN 1.102 nan 8.250 nan 0.000 0.424 82 Q N 3.089 123.009 119.800 0.200 0.000 2.578 82 Q HA 0.242 4.582 4.340 -0.000 0.000 0.284 82 Q C -1.472 174.517 176.000 -0.018 0.000 0.960 82 Q CA -0.967 54.947 55.803 0.185 0.000 0.809 82 Q CB 0.795 29.595 28.738 0.105 0.000 1.462 82 Q HN 0.484 nan 8.270 nan 0.000 0.392 83 F N 2.044 121.716 119.950 -0.463 0.000 2.495 83 F HA 0.346 4.873 4.527 0.000 0.000 0.365 83 F C -0.414 175.191 175.800 -0.325 0.000 1.090 83 F CA -0.019 57.520 58.000 -0.768 0.000 1.235 83 F CB 0.664 39.159 39.000 -0.841 0.000 1.119 83 F HN 0.407 nan 8.300 nan 0.000 0.562 84 R N 7.916 127.868 120.500 -0.914 0.000 2.312 84 R HA 0.233 4.573 4.340 -0.000 0.000 0.310 84 R C -2.021 173.779 176.300 -0.833 0.000 1.064 84 R CA -2.057 53.667 56.100 -0.627 0.000 0.983 84 R CB 0.911 30.995 30.300 -0.361 0.000 1.139 84 R HN 0.397 nan 8.270 nan 0.000 0.536 85 P HA -0.161 nan 4.420 nan 0.000 0.217 85 P C -1.272 175.866 177.300 -0.270 0.000 1.158 85 P CA 1.525 64.393 63.100 -0.386 0.000 0.887 85 P CB -0.314 31.318 31.700 -0.114 0.000 0.792 86 P HA -0.082 nan 4.420 nan 0.000 0.218 86 P C 1.475 178.689 177.300 -0.142 0.000 1.148 86 P CA 1.441 64.459 63.100 -0.137 0.000 0.822 86 P CB -0.472 31.161 31.700 -0.113 0.000 0.784 87 M N -2.741 116.732 119.600 -0.213 0.000 2.514 87 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 87 M C 1.291 177.502 176.300 -0.148 0.000 1.119 87 M CA 1.067 56.270 55.300 -0.162 0.000 1.111 87 M CB -1.272 31.222 32.600 -0.176 0.000 1.390 87 M HN 0.102 nan 8.290 nan 0.000 0.475 88 G N 1.354 109.998 108.800 -0.259 0.000 2.225 88 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.267 88 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.267 88 G C 0.389 175.291 174.900 0.002 0.000 1.024 88 G CA 0.359 45.393 45.100 -0.110 0.000 0.784 88 G HN 0.780 nan 8.290 nan 0.000 0.507 89 G N -2.195 106.424 108.800 -0.301 0.000 2.488 89 G HA2 0.581 4.541 3.960 -0.000 0.000 0.301 89 G HA3 0.581 4.541 3.960 -0.000 0.000 0.301 89 G C -1.082 173.705 174.900 -0.188 0.000 1.339 89 G CA -0.844 44.272 45.100 0.027 0.000 0.803 89 G HN 0.406 nan 8.290 nan 0.000 0.482 90 Y N -0.607 119.695 120.300 0.003 0.000 2.299 90 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 90 Y C 0.867 176.701 175.900 -0.109 0.000 1.164 90 Y CA -0.212 57.878 58.100 -0.017 0.000 1.234 90 Y CB 1.319 39.796 38.460 0.030 0.000 1.219 90 Y HN 0.510 nan 8.280 nan 0.000 0.497 91 C N 4.179 123.497 119.300 0.031 0.000 2.614 91 C HA 0.574 5.034 4.460 -0.000 0.000 0.320 91 C C -0.509 174.485 174.990 0.006 0.000 1.200 91 C CA -1.108 57.898 59.018 -0.019 0.000 1.700 91 C CB 1.192 28.891 27.740 -0.068 0.000 2.275 91 C HN 0.531 nan 8.230 nan 0.000 0.492 92 I N 2.739 123.294 120.570 -0.024 0.000 2.330 92 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 92 I C 0.053 176.113 176.117 -0.096 0.000 1.001 92 I CA 0.207 61.484 61.300 -0.040 0.000 1.193 92 I CB 0.830 38.803 38.000 -0.044 0.000 1.345 92 I HN 0.809 nan 8.210 nan 0.000 0.461 93 E N 4.691 124.831 120.200 -0.100 0.000 2.416 93 E HA 0.490 4.840 4.350 -0.000 0.000 0.273 93 E C -1.164 175.350 176.600 -0.144 0.000 0.935 93 E CA -0.775 55.539 56.400 -0.143 0.000 0.784 93 E CB 2.270 31.942 29.700 -0.046 0.000 1.301 93 E HN 0.211 nan 8.360 nan 0.000 0.454 94 F N 1.601 121.536 119.950 -0.024 0.000 2.518 94 F HA 0.162 4.689 4.527 -0.000 0.000 0.359 94 F C -1.715 174.071 175.800 -0.023 0.000 1.118 94 F CA -1.611 56.364 58.000 -0.042 0.000 1.287 94 F CB 0.174 39.133 39.000 -0.068 0.000 1.132 94 F HN 0.124 nan 8.300 nan 0.000 0.587 95 P HA 0.213 nan 4.420 nan 0.000 0.267 95 P C -1.151 176.202 177.300 0.089 0.000 1.200 95 P CA 0.136 63.299 63.100 0.105 0.000 0.772 95 P CB 0.722 32.474 31.700 0.085 0.000 0.855 96 A N 1.345 124.199 122.820 0.057 0.000 2.599 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 96 A C -0.723 176.876 177.584 0.024 0.000 1.055 96 A CA 0.073 52.136 52.037 0.044 0.000 0.683 96 A CB 1.395 20.429 19.000 0.057 0.000 1.278 96 A HN 0.701 nan 8.150 nan 0.000 0.412 97 G N -0.374 108.439 108.800 0.021 0.000 2.495 97 G HA2 0.572 4.532 3.960 -0.000 0.000 0.294 97 G HA3 0.572 4.532 3.960 -0.000 0.000 0.294 97 G C -1.219 173.693 174.900 0.019 0.000 1.397 97 G CA -0.803 44.303 45.100 0.011 0.000 0.790 97 G HN 0.884 nan 8.290 nan 0.000 0.486 98 L N 0.335 121.569 121.223 0.017 0.000 2.436 98 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 98 L C 0.343 177.232 176.870 0.030 0.000 1.168 98 L CA -0.449 54.409 54.840 0.029 0.000 0.815 98 L CB 0.783 42.862 42.059 0.034 0.000 1.109 98 L HN 0.302 nan 8.230 nan 0.000 0.462 99 I N 1.056 121.649 120.570 0.038 0.000 2.428 99 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 99 I C -0.173 175.961 176.117 0.028 0.000 1.019 99 I CA -0.529 60.791 61.300 0.032 0.000 1.351 99 I CB 1.108 39.134 38.000 0.043 0.000 1.412 99 I HN 0.495 nan 8.210 nan 0.000 0.513 100 D N 4.269 124.681 120.400 0.019 0.000 2.348 100 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 100 D C -0.334 175.976 176.300 0.016 0.000 1.110 100 D CA -0.230 53.781 54.000 0.018 0.000 0.967 100 D CB 0.676 41.484 40.800 0.013 0.000 1.139 100 D HN 0.337 nan 8.370 nan 0.000 0.466 101 D N -0.132 120.278 120.400 0.017 0.000 2.531 101 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 101 D C 1.417 177.722 176.300 0.008 0.000 1.144 101 D CA 1.023 55.031 54.000 0.014 0.000 0.869 101 D CB 0.537 41.345 40.800 0.014 0.000 1.160 101 D HN 0.612 nan 8.370 nan 0.000 0.484 102 G N 2.997 111.802 108.800 0.007 0.000 2.189 102 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 102 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 102 G C 0.440 175.337 174.900 -0.004 0.000 0.975 102 G CA 0.610 45.711 45.100 0.001 0.000 0.644 102 G HN 0.603 nan 8.290 nan 0.000 0.537 103 E N 0.741 120.938 120.200 -0.004 0.000 2.313 103 E HA 0.479 4.829 4.350 -0.000 0.000 0.276 103 E C 0.721 177.306 176.600 -0.026 0.000 1.031 103 E CA 0.050 56.443 56.400 -0.012 0.000 0.857 103 E CB 0.543 30.239 29.700 -0.007 0.000 1.040 103 E HN 0.125 nan 8.360 nan 0.000 0.408 104 T N 3.798 118.328 114.554 -0.040 0.000 2.813 104 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 104 T C -1.805 172.839 174.700 -0.095 0.000 1.036 104 T CA -1.666 60.392 62.100 -0.071 0.000 1.044 104 T CB 0.772 69.600 68.868 -0.068 0.000 0.993 104 T HN 0.360 nan 8.240 nan 0.000 0.535 105 P HA 0.012 nan 4.420 nan 0.000 0.217 105 P C 1.089 178.319 177.300 -0.118 0.000 1.150 105 P CA 0.919 63.901 63.100 -0.197 0.000 0.832 105 P CB 0.161 31.557 31.700 -0.507 0.000 0.787 106 E N -0.209 119.923 120.200 -0.113 0.000 2.077 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 106 E C 2.115 178.686 176.600 -0.049 0.000 0.989 106 E CA 1.593 57.950 56.400 -0.072 0.000 0.800 106 E CB -1.011 28.651 29.700 -0.064 0.000 0.746 106 E HN 0.147 nan 8.360 nan 0.000 0.452 107 A N 0.990 123.782 122.820 -0.046 0.000 1.873 107 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 107 A C 2.395 179.966 177.584 -0.022 0.000 1.186 107 A CA 1.690 53.709 52.037 -0.030 0.000 0.616 107 A CB -0.946 18.038 19.000 -0.027 0.000 0.823 107 A HN 0.288 nan 8.150 nan 0.000 0.442 108 A N -0.094 122.712 122.820 -0.024 0.000 1.948 108 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 108 A C 2.464 180.043 177.584 -0.009 0.000 1.177 108 A CA 2.306 54.336 52.037 -0.012 0.000 0.636 108 A CB -0.958 18.038 19.000 -0.006 0.000 0.815 108 A HN 1.042 nan 8.150 nan 0.000 0.449 109 A N -0.196 122.613 122.820 -0.018 0.000 1.855 109 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 109 A C 2.153 179.730 177.584 -0.010 0.000 1.191 109 A CA 1.426 53.453 52.037 -0.017 0.000 0.613 109 A CB -0.637 18.344 19.000 -0.031 0.000 0.829 109 A HN 0.468 nan 8.150 nan 0.000 0.442 110 L N -0.884 120.331 121.223 -0.012 0.000 2.083 110 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 110 L C 2.821 179.693 176.870 0.004 0.000 1.083 110 L CA 1.848 56.687 54.840 -0.003 0.000 0.752 110 L CB -0.541 41.514 42.059 -0.007 0.000 0.899 110 L HN 0.524 nan 8.230 nan 0.000 0.433 111 R N 0.568 121.068 120.500 -0.000 0.000 2.062 111 R HA -0.214 4.126 4.340 -0.000 0.000 0.231 111 R C 2.240 178.542 176.300 0.004 0.000 1.136 111 R CA 1.706 57.807 56.100 0.001 0.000 0.948 111 R CB -0.104 30.195 30.300 -0.002 0.000 0.845 111 R HN 0.138 nan 8.270 nan 0.000 0.430 112 E N 0.677 120.881 120.200 0.006 0.000 2.118 112 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 112 E C 1.859 178.470 176.600 0.019 0.000 0.992 112 E CA 1.109 57.514 56.400 0.009 0.000 0.804 112 E CB -0.301 29.405 29.700 0.011 0.000 0.741 112 E HN 0.314 nan 8.360 nan 0.000 0.458 113 L N 1.102 122.340 121.223 0.025 0.000 2.012 113 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 113 L C 2.234 179.137 176.870 0.055 0.000 1.073 113 L CA 2.354 57.223 54.840 0.048 0.000 0.748 113 L CB -0.730 41.358 42.059 0.049 0.000 0.891 113 L HN 0.265 nan 8.230 nan 0.000 0.431 114 E N -0.739 119.483 120.200 0.037 0.000 2.077 114 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 114 E C 2.009 178.608 176.600 -0.003 0.000 0.989 114 E CA 1.457 57.869 56.400 0.020 0.000 0.800 114 E CB -0.076 29.630 29.700 0.011 0.000 0.746 114 E HN 0.647 nan 8.360 nan 0.000 0.452 115 E N 0.177 120.376 120.200 -0.003 0.000 2.051 115 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 115 E C 2.081 178.670 176.600 -0.017 0.000 0.991 115 E CA 1.403 57.794 56.400 -0.015 0.000 0.799 115 E CB -0.002 29.690 29.700 -0.014 0.000 0.748 115 E HN 0.359 nan 8.360 nan 0.000 0.449 116 E N -0.566 119.634 120.200 -0.000 0.000 2.170 116 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 116 E C 2.034 178.641 176.600 0.012 0.000 0.981 116 E CA 1.525 57.929 56.400 0.007 0.000 0.830 116 E CB 0.210 29.925 29.700 0.024 0.000 0.775 116 E HN 0.299 nan 8.360 nan 0.000 0.470 117 T N -4.230 110.338 114.554 0.022 0.000 2.955 117 T HA 0.318 4.668 4.350 -0.000 0.000 0.251 117 T C 1.582 176.194 174.700 -0.147 0.000 1.002 117 T CA 0.609 62.717 62.100 0.013 0.000 0.970 117 T CB 1.024 70.007 68.868 0.192 0.000 1.091 117 T HN 0.241 nan 8.240 nan 0.000 0.495 118 G N 0.545 109.278 108.800 -0.112 0.000 2.217 118 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 118 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 118 G C -0.157 174.637 174.900 -0.177 0.000 0.990 118 G CA -0.006 44.988 45.100 -0.177 0.000 0.627 118 G HN 0.596 nan 8.290 nan 0.000 0.522 119 Y N 1.155 121.451 120.300 -0.006 0.000 2.346 119 Y HA 0.534 5.084 4.550 0.000 0.000 0.330 119 Y C 1.077 176.971 175.900 -0.010 0.000 1.178 119 Y CA 0.019 58.115 58.100 -0.008 0.000 1.331 119 Y CB 0.832 39.288 38.460 -0.007 0.000 1.253 119 Y HN 0.010 nan 8.280 nan 0.000 0.529 120 K N 2.449 122.955 120.400 0.175 0.000 2.334 120 K HA 0.504 4.824 4.320 -0.000 0.000 0.265 120 K C 0.136 176.777 176.600 0.068 0.000 1.039 120 K CA -0.400 55.940 56.287 0.087 0.000 0.920 120 K CB 1.038 33.569 32.500 0.052 0.000 1.160 120 K HN 0.871 nan 8.250 nan 0.000 0.451 121 G N 1.638 110.464 108.800 0.042 0.000 2.667 121 G HA2 0.353 4.313 3.960 -0.000 0.000 0.310 121 G HA3 0.353 4.313 3.960 -0.000 0.000 0.310 121 G C -0.993 173.906 174.900 -0.001 0.000 1.259 121 G CA -0.509 44.598 45.100 0.011 0.000 1.019 121 G HN 0.446 nan 8.290 nan 0.000 0.496 122 D N 0.144 120.537 120.400 -0.013 0.000 2.362 122 D HA 0.244 4.884 4.640 -0.000 0.000 0.247 122 D C 0.032 176.318 176.300 -0.023 0.000 1.050 122 D CA -0.372 53.620 54.000 -0.015 0.000 0.839 122 D CB 2.418 43.210 40.800 -0.013 0.000 1.283 122 D HN 0.008 nan 8.370 nan 0.000 0.477 123 I N 2.021 122.577 120.570 -0.023 0.000 2.662 123 I HA -0.031 4.139 4.170 -0.000 0.000 0.285 123 I C 1.360 177.461 176.117 -0.027 0.000 1.161 123 I CA 0.329 61.611 61.300 -0.029 0.000 1.415 123 I CB 0.409 38.391 38.000 -0.030 0.000 1.385 123 I HN 0.494 nan 8.210 nan 0.000 0.552 124 A N 6.991 129.793 122.820 -0.030 0.000 1.871 124 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 124 A C 0.619 178.191 177.584 -0.020 0.000 1.207 124 A CA 0.669 52.692 52.037 -0.023 0.000 0.620 124 A CB 0.239 19.224 19.000 -0.024 0.000 0.860 124 A HN 0.814 nan 8.150 nan 0.000 0.450 125 E N -2.993 117.191 120.200 -0.026 0.000 2.422 125 E HA 0.497 4.847 4.350 -0.000 0.000 0.280 125 E C -1.623 174.962 176.600 -0.025 0.000 1.091 125 E CA -0.933 55.455 56.400 -0.020 0.000 0.849 125 E CB 0.861 30.555 29.700 -0.009 0.000 1.353 125 E HN 0.295 nan 8.360 nan 0.000 0.449 126 C N 1.591 120.883 119.300 -0.013 0.000 2.686 126 C HA 0.730 5.190 4.460 -0.000 0.000 0.318 126 C C -0.375 174.637 174.990 0.038 0.000 1.160 126 C CA 0.217 59.233 59.018 -0.003 0.000 1.396 126 C CB 1.235 28.955 27.740 -0.033 0.000 1.924 126 C HN 0.809 nan 8.230 nan 0.000 0.471 127 S N 5.366 121.113 115.700 0.078 0.000 2.652 127 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 127 S C -2.703 172.010 174.600 0.189 0.000 1.243 127 S CA -0.730 57.524 58.200 0.090 0.000 0.999 127 S CB 0.951 64.181 63.200 0.051 0.000 0.973 127 S HN 0.692 nan 8.310 nan 0.000 0.544 128 P HA 0.279 nan 4.420 nan 0.000 0.272 128 P C -0.588 176.637 177.300 -0.126 0.000 1.254 128 P CA -0.368 62.780 63.100 0.080 0.000 0.795 128 P CB 0.000 31.713 31.700 0.022 0.000 1.022 129 A N 0.513 123.120 122.820 -0.356 0.000 2.511 129 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 129 A C 0.167 177.622 177.584 -0.214 0.000 1.069 129 A CA 0.110 51.842 52.037 -0.509 0.000 0.763 129 A CB -0.750 18.015 19.000 -0.391 0.000 1.001 129 A HN 0.420 nan 8.150 nan 0.000 0.498 130 V N 0.185 119.997 119.914 -0.171 0.000 2.876 130 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 130 V C 0.077 176.133 176.094 -0.063 0.000 1.085 130 V CA -0.969 61.281 62.300 -0.083 0.000 0.945 130 V CB 0.647 32.442 31.823 -0.046 0.000 1.017 130 V HN 1.407 nan 8.190 nan 0.000 0.428 131 C N 4.463 123.739 119.300 -0.042 0.000 2.452 131 C HA 0.568 5.027 4.460 -0.000 0.000 0.379 131 C C 1.569 176.552 174.990 -0.012 0.000 1.275 131 C CA -0.704 58.295 59.018 -0.031 0.000 2.056 131 C CB 0.474 28.193 27.740 -0.034 0.000 2.506 131 C HN 0.937 nan 8.230 nan 0.000 0.560 132 M N 1.429 121.026 119.600 -0.006 0.000 2.200 132 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 132 M C 0.493 176.801 176.300 0.013 0.000 1.066 132 M CA 1.549 56.853 55.300 0.008 0.000 1.127 132 M CB -0.900 31.705 32.600 0.009 0.000 1.379 132 M HN 0.970 nan 8.290 nan 0.000 0.420 133 D N -1.104 119.303 120.400 0.012 0.000 2.684 133 D HA 0.179 4.819 4.640 -0.000 0.000 0.233 133 D C -2.316 173.998 176.300 0.023 0.000 1.374 133 D CA -0.902 53.110 54.000 0.021 0.000 0.906 133 D CB 0.757 41.574 40.800 0.028 0.000 1.526 133 D HN -0.089 nan 8.370 nan 0.000 0.518 134 P HA 0.050 nan 4.420 nan 0.000 0.220 134 P C 1.457 178.742 177.300 -0.024 0.000 1.148 134 P CA 0.888 63.970 63.100 -0.030 0.000 0.803 134 P CB 0.301 31.965 31.700 -0.059 0.000 0.782 135 G N -1.164 107.662 108.800 0.045 0.000 2.598 135 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 135 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 135 G C 1.219 176.328 174.900 0.348 0.000 1.131 135 G CA 0.333 45.543 45.100 0.183 0.000 0.785 135 G HN 0.249 nan 8.290 nan 0.000 0.539 136 L N -0.138 121.201 121.223 0.193 0.000 2.586 136 L HA 0.423 4.763 4.340 -0.000 0.000 0.204 136 L C 0.943 177.894 176.870 0.135 0.000 1.053 136 L CA 1.217 56.163 54.840 0.178 0.000 0.856 136 L CB 0.515 42.633 42.059 0.098 0.000 1.192 136 L HN 0.173 nan 8.230 nan 0.000 0.484 137 S N -1.125 114.623 115.700 0.080 0.000 2.661 137 S HA 0.353 4.823 4.470 -0.000 0.000 0.285 137 S C 0.077 174.691 174.600 0.024 0.000 1.138 137 S CA -0.125 58.107 58.200 0.054 0.000 0.855 137 S CB 1.025 64.250 63.200 0.042 0.000 1.136 137 S HN 0.326 nan 8.310 nan 0.000 0.484 138 N N -0.291 118.420 118.700 0.018 0.000 2.322 138 N HA 0.086 4.826 4.740 -0.000 0.000 0.194 138 N C -0.024 175.484 175.510 -0.002 0.000 1.126 138 N CA -0.182 52.867 53.050 -0.001 0.000 0.845 138 N CB -1.094 37.394 38.487 0.002 0.000 0.976 138 N HN 0.526 nan 8.380 nan 0.000 0.475 139 C N 1.756 121.059 119.300 0.006 0.000 2.611 139 C HA 0.395 4.855 4.460 -0.000 0.000 0.416 139 C C 1.102 176.085 174.990 -0.012 0.000 1.366 139 C CA -0.294 58.727 59.018 0.004 0.000 1.761 139 C CB -0.818 26.929 27.740 0.012 0.000 2.619 139 C HN 0.589 nan 8.230 nan 0.000 0.606 140 T N 1.599 116.140 114.554 -0.021 0.000 2.903 140 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 140 T C -0.751 173.916 174.700 -0.054 0.000 1.093 140 T CA -0.679 61.390 62.100 -0.051 0.000 1.002 140 T CB 1.418 70.238 68.868 -0.080 0.000 1.127 140 T HN 0.817 nan 8.240 nan 0.000 0.488 141 I N -1.758 118.762 120.570 -0.083 0.000 3.174 141 I HA 0.615 4.785 4.170 -0.000 0.000 0.313 141 I C -1.018 175.001 176.117 -0.163 0.000 1.155 141 I CA -1.414 59.849 61.300 -0.062 0.000 0.977 141 I CB 2.301 40.301 38.000 0.000 0.000 1.248 141 I HN 0.635 nan 8.210 nan 0.000 0.453 142 H N 3.169 122.235 119.070 -0.006 0.000 2.473 142 H HA 0.544 5.100 4.556 -0.000 0.000 0.327 142 H C -0.776 174.534 175.328 -0.030 0.000 1.105 142 H CA -0.354 55.684 56.048 -0.016 0.000 1.280 142 H CB 2.456 32.208 29.762 -0.017 0.000 1.450 142 H HN 0.433 nan 8.280 nan 0.000 0.492 143 I N 3.839 124.446 120.570 0.062 0.000 2.304 143 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 143 I C -0.123 175.973 176.117 -0.036 0.000 1.018 143 I CA -0.576 60.711 61.300 -0.022 0.000 1.260 143 I CB 1.041 39.009 38.000 -0.054 0.000 1.390 143 I HN 0.109 nan 8.210 nan 0.000 0.475 144 V N 5.276 125.145 119.914 -0.076 0.000 2.357 144 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 144 V C 0.307 176.321 176.094 -0.134 0.000 1.018 144 V CA -0.555 61.698 62.300 -0.078 0.000 0.841 144 V CB 1.457 33.246 31.823 -0.056 0.000 0.991 144 V HN 0.676 nan 8.190 nan 0.000 0.437 145 T N 5.048 119.534 114.554 -0.114 0.000 2.749 145 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 145 T C -0.163 174.484 174.700 -0.089 0.000 0.936 145 T CA -0.120 61.904 62.100 -0.126 0.000 1.060 145 T CB 1.030 69.848 68.868 -0.082 0.000 0.904 145 T HN 0.391 nan 8.240 nan 0.000 0.500 146 V N 4.265 124.121 119.914 -0.098 0.000 2.531 146 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 146 V C 0.478 176.532 176.094 -0.067 0.000 1.034 146 V CA -1.070 61.189 62.300 -0.069 0.000 0.865 146 V CB 2.134 33.920 31.823 -0.061 0.000 0.995 146 V HN 1.059 nan 8.190 nan 0.000 0.424 147 T N 2.965 117.489 114.554 -0.050 0.000 2.909 147 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 147 T C -0.516 174.149 174.700 -0.057 0.000 1.002 147 T CA -0.497 61.572 62.100 -0.052 0.000 1.074 147 T CB 1.330 70.178 68.868 -0.033 0.000 0.984 147 T HN 0.390 nan 8.240 nan 0.000 0.495 148 I N 2.857 123.376 120.570 -0.084 0.000 2.410 148 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 148 I C -0.007 176.064 176.117 -0.076 0.000 1.009 148 I CA -1.000 60.243 61.300 -0.094 0.000 1.111 148 I CB 1.589 39.459 38.000 -0.217 0.000 1.262 148 I HN 0.623 nan 8.210 nan 0.000 0.443 149 N N 5.098 123.778 118.700 -0.033 0.000 2.434 149 N HA 0.070 4.810 4.740 -0.000 0.000 0.273 149 N C 1.129 176.630 175.510 -0.016 0.000 1.210 149 N CA 0.068 53.104 53.050 -0.023 0.000 0.992 149 N CB 1.139 39.621 38.487 -0.007 0.000 1.355 149 N HN 0.820 nan 8.380 nan 0.000 0.495 150 G N 1.987 110.762 108.800 -0.042 0.000 2.625 150 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 150 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 150 G C 0.769 175.657 174.900 -0.020 0.000 1.132 150 G CA 0.168 45.251 45.100 -0.028 0.000 0.782 150 G HN 0.536 nan 8.290 nan 0.000 0.538 151 D N 0.028 120.415 120.400 -0.022 0.000 2.346 151 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 151 D C 0.406 176.707 176.300 0.001 0.000 1.001 151 D CA -0.019 53.971 54.000 -0.016 0.000 0.871 151 D CB 0.296 41.087 40.800 -0.014 0.000 0.943 151 D HN 0.165 nan 8.370 nan 0.000 0.518 152 D N 0.392 120.796 120.400 0.008 0.000 2.414 152 D HA 0.120 4.760 4.640 -0.000 0.000 0.242 152 D C 1.167 177.478 176.300 0.018 0.000 1.129 152 D CA -0.088 53.920 54.000 0.013 0.000 0.885 152 D CB 1.649 42.459 40.800 0.017 0.000 1.198 152 D HN -0.041 nan 8.370 nan 0.000 0.437 153 A N 4.271 127.099 122.820 0.013 0.000 1.940 153 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 153 A C 1.861 179.452 177.584 0.013 0.000 1.176 153 A CA 1.535 53.579 52.037 0.011 0.000 0.631 153 A CB -0.484 18.520 19.000 0.006 0.000 0.814 153 A HN 0.802 nan 8.150 nan 0.000 0.446 154 E N -0.149 120.060 120.200 0.016 0.000 2.147 154 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 154 E C 0.729 177.346 176.600 0.027 0.000 1.005 154 E CA 1.295 57.706 56.400 0.017 0.000 0.810 154 E CB -0.168 29.546 29.700 0.023 0.000 0.736 154 E HN 0.553 nan 8.360 nan 0.000 0.460 155 N N -0.777 117.956 118.700 0.056 0.000 2.235 155 N HA 0.140 4.880 4.740 -0.000 0.000 0.209 155 N C 0.848 176.416 175.510 0.097 0.000 1.122 155 N CA 0.352 53.473 53.050 0.118 0.000 0.845 155 N CB 0.851 39.457 38.487 0.198 0.000 1.004 155 N HN 0.074 nan 8.380 nan 0.000 0.499 156 A N 0.796 123.640 122.820 0.039 0.000 1.929 156 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 156 A C 1.146 178.733 177.584 0.005 0.000 1.176 156 A CA 1.063 53.115 52.037 0.025 0.000 0.628 156 A CB 0.150 19.156 19.000 0.010 0.000 0.816 156 A HN 0.114 nan 8.150 nan 0.000 0.444 157 R N 0.194 120.679 120.500 -0.025 0.000 2.639 157 R HA 0.245 4.585 4.340 -0.000 0.000 0.273 157 R C -2.934 173.299 176.300 -0.111 0.000 1.732 157 R CA -1.557 54.509 56.100 -0.056 0.000 1.586 157 R CB 1.092 31.370 30.300 -0.037 0.000 1.263 157 R HN 0.275 nan 8.270 nan 0.000 0.615 158 P HA -0.024 nan 4.420 nan 0.000 0.265 158 P C -0.965 176.201 177.300 -0.223 0.000 1.193 158 P CA 0.131 63.029 63.100 -0.335 0.000 0.765 158 P CB 0.842 32.048 31.700 -0.823 0.000 0.823 159 K N 4.444 124.747 120.400 -0.163 0.000 2.464 159 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 159 K C -2.490 174.052 176.600 -0.097 0.000 1.000 159 K CA -1.862 54.360 56.287 -0.108 0.000 0.951 159 K CB 1.077 33.533 32.500 -0.073 0.000 1.183 159 K HN 0.298 nan 8.250 nan 0.000 0.445 160 P HA -0.021 nan 4.420 nan 0.000 0.271 160 P C -1.017 176.249 177.300 -0.056 0.000 1.220 160 P CA -0.353 62.706 63.100 -0.069 0.000 0.768 160 P CB 0.426 32.092 31.700 -0.057 0.000 0.848 161 K N 3.448 123.818 120.400 -0.050 0.000 2.499 161 K HA 0.391 4.711 4.320 -0.000 0.000 0.215 161 K C -2.600 173.965 176.600 -0.058 0.000 1.041 161 K CA -1.852 54.405 56.287 -0.050 0.000 1.031 161 K CB 0.450 32.926 32.500 -0.041 0.000 1.479 161 K HN 0.230 nan 8.250 nan 0.000 0.518 162 P HA 0.080 nan 4.420 nan 0.000 0.276 162 P C 0.255 177.483 177.300 -0.119 0.000 1.230 162 P CA 0.080 63.117 63.100 -0.105 0.000 0.776 162 P CB 1.255 32.863 31.700 -0.153 0.000 0.888 163 G N 1.914 110.650 108.800 -0.106 0.000 2.684 163 G HA2 0.064 4.024 3.960 -0.000 0.000 0.255 163 G HA3 0.064 4.024 3.960 -0.000 0.000 0.255 163 G C -0.443 174.373 174.900 -0.141 0.000 1.219 163 G CA -0.299 44.743 45.100 -0.095 0.000 0.901 163 G HN 0.512 nan 8.290 nan 0.000 0.548 164 D N -1.096 119.243 120.400 -0.101 0.000 2.455 164 D HA 0.368 5.008 4.640 -0.000 0.000 0.241 164 D C 1.432 177.664 176.300 -0.114 0.000 1.138 164 D CA 1.593 55.530 54.000 -0.104 0.000 0.877 164 D CB 0.336 41.114 40.800 -0.038 0.000 1.187 164 D HN 0.967 nan 8.370 nan 0.000 0.451 165 G N 2.942 111.647 108.800 -0.158 0.000 2.179 165 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 165 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 165 G C -0.117 174.729 174.900 -0.091 0.000 1.010 165 G CA 0.305 45.400 45.100 -0.010 0.000 0.736 165 G HN 0.583 nan 8.290 nan 0.000 0.513 166 E N -0.576 119.383 120.200 -0.402 0.000 2.129 166 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 166 E C -0.966 175.338 176.600 -0.493 0.000 0.900 166 E CA -0.693 55.551 56.400 -0.260 0.000 0.755 166 E CB 0.833 30.438 29.700 -0.158 0.000 1.117 166 E HN 0.194 nan 8.360 nan 0.000 0.410 167 F N 2.223 122.189 119.950 0.026 0.000 2.430 167 F HA 0.316 4.843 4.527 -0.000 0.000 0.362 167 F C -0.410 175.429 175.800 0.064 0.000 1.103 167 F CA -0.913 57.113 58.000 0.044 0.000 1.045 167 F CB 1.076 40.108 39.000 0.054 0.000 1.276 167 F HN 0.103 nan 8.300 nan 0.000 0.444 168 V N 2.291 122.296 119.914 0.151 0.000 2.487 168 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 168 V C -0.319 175.839 176.094 0.106 0.000 1.028 168 V CA -0.964 61.407 62.300 0.119 0.000 0.860 168 V CB 1.895 33.754 31.823 0.060 0.000 0.991 168 V HN 0.679 nan 8.190 nan 0.000 0.427 169 E N 3.523 123.793 120.200 0.116 0.000 2.191 169 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 169 E C -1.337 175.306 176.600 0.070 0.000 0.972 169 E CA -0.500 55.951 56.400 0.086 0.000 0.804 169 E CB 1.989 31.739 29.700 0.084 0.000 1.110 169 E HN 0.494 nan 8.360 nan 0.000 0.394 170 V N 5.968 125.918 119.914 0.060 0.000 2.481 170 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 170 V C 0.132 176.267 176.094 0.068 0.000 1.042 170 V CA -0.395 61.947 62.300 0.071 0.000 0.928 170 V CB 1.093 32.963 31.823 0.078 0.000 0.986 170 V HN 0.607 nan 8.190 nan 0.000 0.462 171 I N 2.977 123.590 120.570 0.070 0.000 2.571 171 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 171 I C -0.389 175.763 176.117 0.059 0.000 1.115 171 I CA -0.104 61.228 61.300 0.055 0.000 1.045 171 I CB 2.367 40.386 38.000 0.032 0.000 1.238 171 I HN 0.512 nan 8.210 nan 0.000 0.424 172 S N 6.716 122.451 115.700 0.059 0.000 2.473 172 S HA 0.730 5.200 4.470 -0.000 0.000 0.307 172 S C -0.595 174.026 174.600 0.035 0.000 1.094 172 S CA -0.587 57.641 58.200 0.048 0.000 1.070 172 S CB 1.329 64.562 63.200 0.054 0.000 1.019 172 S HN 0.329 nan 8.310 nan 0.000 0.480 173 L N 3.516 124.756 121.223 0.027 0.000 2.386 173 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 173 L C -2.623 174.258 176.870 0.020 0.000 0.993 173 L CA -2.775 52.076 54.840 0.018 0.000 0.819 173 L CB 2.080 44.142 42.059 0.006 0.000 1.294 173 L HN 0.327 nan 8.230 nan 0.000 0.414 174 P HA -0.047 nan 4.420 nan 0.000 0.260 174 P C 0.194 177.482 177.300 -0.020 0.000 1.185 174 P CA 0.217 63.309 63.100 -0.012 0.000 0.763 174 P CB 0.571 32.214 31.700 -0.095 0.000 0.776 175 K N 5.169 125.581 120.400 0.020 0.000 2.097 175 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 175 K C 1.495 178.083 176.600 -0.021 0.000 1.049 175 K CA 1.588 57.901 56.287 0.042 0.000 0.933 175 K CB -0.204 32.348 32.500 0.088 0.000 0.717 175 K HN 0.441 nan 8.250 nan 0.000 0.442 176 N N 0.040 118.689 118.700 -0.086 0.000 2.364 176 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 176 N C 0.407 175.817 175.510 -0.166 0.000 1.022 176 N CA 1.346 54.304 53.050 -0.153 0.000 0.883 176 N CB -0.074 38.208 38.487 -0.342 0.000 0.965 176 N HN 0.184 nan 8.380 nan 0.000 0.438 177 D N -0.765 119.540 120.400 -0.158 0.000 2.673 177 D HA 0.128 4.768 4.640 -0.000 0.000 0.278 177 D C 1.138 177.381 176.300 -0.095 0.000 1.393 177 D CA -0.477 53.444 54.000 -0.132 0.000 0.805 177 D CB 0.078 40.788 40.800 -0.152 0.000 1.110 177 D HN -0.014 nan 8.370 nan 0.000 0.476 178 L N 0.375 121.550 121.223 -0.079 0.000 2.012 178 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 178 L C 1.838 178.651 176.870 -0.094 0.000 1.073 178 L CA 1.607 56.412 54.840 -0.059 0.000 0.748 178 L CB -0.695 41.358 42.059 -0.010 0.000 0.891 178 L HN 0.265 nan 8.230 nan 0.000 0.431 179 L N -0.677 120.462 121.223 -0.140 0.000 1.989 179 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 179 L C 2.528 179.329 176.870 -0.115 0.000 1.071 179 L CA 1.842 56.563 54.840 -0.197 0.000 0.749 179 L CB -0.736 41.176 42.059 -0.245 0.000 0.890 179 L HN 0.352 nan 8.230 nan 0.000 0.431 180 Q N -0.760 118.990 119.800 -0.083 0.000 2.135 180 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 180 Q C 2.274 178.252 176.000 -0.037 0.000 0.981 180 Q CA 1.409 57.184 55.803 -0.048 0.000 0.856 180 Q CB -0.283 28.428 28.738 -0.046 0.000 0.902 180 Q HN 0.308 nan 8.270 nan 0.000 0.425 181 R N 0.040 120.513 120.500 -0.046 0.000 2.092 181 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 181 R C 2.256 178.543 176.300 -0.023 0.000 1.119 181 R CA 0.920 57.001 56.100 -0.032 0.000 0.970 181 R CB -0.816 29.464 30.300 -0.034 0.000 0.864 181 R HN 0.336 nan 8.270 nan 0.000 0.440 182 L N 0.853 122.057 121.223 -0.033 0.000 2.017 182 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 182 L C 1.928 178.806 176.870 0.014 0.000 1.073 182 L CA 1.456 56.287 54.840 -0.016 0.000 0.745 182 L CB -0.574 41.464 42.059 -0.034 0.000 0.894 182 L HN 0.081 nan 8.230 nan 0.000 0.432 183 D N 0.282 120.693 120.400 0.019 0.000 2.123 183 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 183 D C 2.205 178.519 176.300 0.023 0.000 0.992 183 D CA 1.573 55.597 54.000 0.040 0.000 0.833 183 D CB -0.132 40.691 40.800 0.039 0.000 0.954 183 D HN 0.343 nan 8.370 nan 0.000 0.455 184 A N 0.398 123.223 122.820 0.008 0.000 2.019 184 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 184 A C 2.348 179.935 177.584 0.005 0.000 1.164 184 A CA 0.770 52.810 52.037 0.005 0.000 0.644 184 A CB -0.559 18.440 19.000 -0.002 0.000 0.805 184 A HN 0.208 nan 8.150 nan 0.000 0.449 185 L N -0.829 120.396 121.223 0.003 0.000 2.095 185 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 185 L C 2.451 179.323 176.870 0.004 0.000 1.080 185 L CA 0.806 55.645 54.840 -0.001 0.000 0.759 185 L CB -0.465 41.590 42.059 -0.006 0.000 0.914 185 L HN 0.231 nan 8.230 nan 0.000 0.439 186 V N 0.252 120.175 119.914 0.015 0.000 2.490 186 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 186 V C 2.733 178.847 176.094 0.034 0.000 1.061 186 V CA 1.683 63.999 62.300 0.026 0.000 1.064 186 V CB -0.880 30.968 31.823 0.043 0.000 0.670 186 V HN 0.463 nan 8.190 nan 0.000 0.461 187 A N -0.308 122.529 122.820 0.028 0.000 1.898 187 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 187 A C 2.315 179.911 177.584 0.021 0.000 1.181 187 A CA 1.831 53.883 52.037 0.026 0.000 0.620 187 A CB -0.474 18.538 19.000 0.019 0.000 0.819 187 A HN 0.599 nan 8.150 nan 0.000 0.442 188 E N 0.064 120.272 120.200 0.013 0.000 2.153 188 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 188 E C 0.237 176.842 176.600 0.009 0.000 0.988 188 E CA 1.181 57.584 56.400 0.006 0.000 0.811 188 E CB 0.037 29.735 29.700 -0.004 0.000 0.746 188 E HN 0.852 nan 8.360 nan 0.000 0.466 189 E N -1.372 118.839 120.200 0.017 0.000 2.403 189 E HA 0.056 4.406 4.350 -0.000 0.000 0.280 189 E C -1.206 175.435 176.600 0.068 0.000 1.101 189 E CA -0.869 55.550 56.400 0.033 0.000 0.856 189 E CB 0.068 29.765 29.700 -0.004 0.000 1.303 189 E HN 0.063 nan 8.360 nan 0.000 0.441 190 H N 2.199 121.276 119.070 0.011 0.000 3.026 190 H HA 0.454 5.010 4.556 -0.000 0.000 0.289 190 H C -0.368 174.990 175.328 0.050 0.000 1.022 190 H CA 0.488 56.554 56.048 0.030 0.000 1.477 190 H CB 0.108 29.894 29.762 0.040 0.000 1.510 190 H HN 0.597 nan 8.280 nan 0.000 0.535 191 L N 2.033 123.009 121.223 -0.411 0.000 2.671 191 L HA 0.611 4.951 4.340 -0.000 0.000 0.259 191 L C -1.539 175.183 176.870 -0.248 0.000 1.021 191 L CA -0.973 53.640 54.840 -0.378 0.000 0.871 191 L CB 2.068 44.052 42.059 -0.125 0.000 1.472 191 L HN 0.455 nan 8.230 nan 0.000 0.410 192 T N 1.244 115.698 114.554 -0.167 0.000 2.792 192 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 192 T C -0.180 174.491 174.700 -0.049 0.000 0.990 192 T CA -0.396 61.656 62.100 -0.081 0.000 0.960 192 T CB 1.884 70.710 68.868 -0.069 0.000 0.939 192 T HN 0.436 nan 8.240 nan 0.000 0.439 193 V N 3.174 123.075 119.914 -0.021 0.000 2.583 193 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 193 V C 0.616 176.697 176.094 -0.022 0.000 1.051 193 V CA -0.644 61.652 62.300 -0.007 0.000 1.010 193 V CB 1.253 33.121 31.823 0.075 0.000 0.988 193 V HN 0.892 nan 8.190 nan 0.000 0.478 194 D N 3.159 123.527 120.400 -0.053 0.000 2.399 194 D HA 0.314 4.954 4.640 -0.000 0.000 0.241 194 D C 1.034 177.327 176.300 -0.012 0.000 1.133 194 D CA 0.516 54.483 54.000 -0.054 0.000 0.890 194 D CB 1.530 42.272 40.800 -0.097 0.000 1.201 194 D HN 0.620 nan 8.370 nan 0.000 0.432 195 A N 3.748 126.573 122.820 0.008 0.000 1.969 195 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 195 A C 2.071 179.715 177.584 0.099 0.000 1.169 195 A CA 1.136 53.202 52.037 0.048 0.000 0.635 195 A CB -0.261 18.753 19.000 0.024 0.000 0.810 195 A HN 0.696 nan 8.150 nan 0.000 0.445 196 R N -0.783 119.770 120.500 0.089 0.000 2.075 196 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 196 R C 2.005 178.417 176.300 0.187 0.000 1.126 196 R CA 1.339 57.547 56.100 0.181 0.000 0.963 196 R CB -0.482 29.967 30.300 0.249 0.000 0.858 196 R HN 0.365 nan 8.270 nan 0.000 0.435 197 V N 0.014 119.842 119.914 -0.144 0.000 2.295 197 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 197 V C 1.867 177.956 176.094 -0.009 0.000 1.049 197 V CA 1.760 63.828 62.300 -0.386 0.000 1.024 197 V CB -0.559 30.894 31.823 -0.617 0.000 0.648 197 V HN 0.303 nan 8.190 nan 0.000 0.447 198 Y N 0.965 121.230 120.300 -0.058 0.000 2.181 198 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 198 Y C 2.803 178.713 175.900 0.017 0.000 1.146 198 Y CA 1.922 60.010 58.100 -0.019 0.000 1.164 198 Y CB -0.096 38.348 38.460 -0.026 0.000 0.982 198 Y HN 0.206 nan 8.280 nan 0.000 0.515 199 S N -0.667 115.178 115.700 0.241 0.000 2.370 199 S HA -0.262 4.208 4.470 -0.000 0.000 0.226 199 S C 1.671 176.336 174.600 0.107 0.000 1.033 199 S CA 1.516 59.819 58.200 0.172 0.000 1.011 199 S CB -0.806 62.499 63.200 0.175 0.000 0.852 199 S HN 0.645 nan 8.310 nan 0.000 0.457 200 Y N 2.210 122.549 120.300 0.066 0.000 2.097 200 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 200 Y C 2.482 178.358 175.900 -0.039 0.000 1.152 200 Y CA 1.274 59.417 58.100 0.071 0.000 1.136 200 Y CB -0.772 37.841 38.460 0.255 0.000 0.975 200 Y HN 0.225 nan 8.280 nan 0.000 0.498 201 A N -0.045 122.776 122.820 0.001 0.000 1.972 201 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 201 A C 2.357 179.748 177.584 -0.322 0.000 1.169 201 A CA 1.578 53.513 52.037 -0.171 0.000 0.635 201 A CB -1.062 17.801 19.000 -0.228 0.000 0.810 201 A HN 0.582 nan 8.150 nan 0.000 0.446 202 L N -0.841 120.152 121.223 -0.384 0.000 1.994 202 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 202 L C 3.089 179.605 176.870 -0.590 0.000 1.071 202 L CA 1.315 55.859 54.840 -0.492 0.000 0.745 202 L CB -0.499 41.349 42.059 -0.352 0.000 0.892 202 L HN 0.453 nan 8.230 nan 0.000 0.431 203 A N -0.332 122.261 122.820 -0.380 0.000 2.019 203 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 203 A C 2.176 179.615 177.584 -0.243 0.000 1.164 203 A CA 1.181 53.059 52.037 -0.265 0.000 0.644 203 A CB -0.599 18.295 19.000 -0.177 0.000 0.805 203 A HN 0.417 nan 8.150 nan 0.000 0.449 204 L N -0.808 120.232 121.223 -0.305 0.000 2.042 204 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 204 L C 2.651 179.433 176.870 -0.146 0.000 1.076 204 L CA 2.062 56.762 54.840 -0.233 0.000 0.749 204 L CB -0.450 41.470 42.059 -0.232 0.000 0.893 204 L HN 0.472 nan 8.230 nan 0.000 0.432 205 K N -0.376 119.924 120.400 -0.167 0.000 2.062 205 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 205 K C 2.015 178.641 176.600 0.043 0.000 1.051 205 K CA 1.272 57.513 56.287 -0.077 0.000 0.941 205 K CB -0.089 32.357 32.500 -0.090 0.000 0.719 205 K HN 0.450 nan 8.250 nan 0.000 0.440 206 H N -0.013 119.022 119.070 -0.058 0.000 2.491 206 H HA 0.068 4.624 4.556 0.000 0.000 0.290 206 H C 0.534 175.838 175.328 -0.040 0.000 1.050 206 H CA -0.268 55.756 56.048 -0.040 0.000 1.309 206 H CB 0.046 29.790 29.762 -0.031 0.000 1.392 206 H HN 0.243 nan 8.280 nan 0.000 0.554 207 A N 2.644 125.499 122.820 0.060 0.000 2.587 207 A HA -0.068 4.252 4.320 -0.000 0.000 0.235 207 A C 0.504 178.097 177.584 0.015 0.000 1.044 207 A CA 0.171 52.216 52.037 0.014 0.000 0.754 207 A CB -0.582 18.400 19.000 -0.030 0.000 0.968 207 A HN 0.848 nan 8.150 nan 0.000 0.509 208 N N 0.000 118.706 118.700 0.009 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.053 53.050 0.006 0.000 0.885 208 N CB 0.000 38.488 38.487 0.002 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667