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 2sgq_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 S N 4.042 119.715 115.700 -0.045 0.000 2.720 17 S HA 0.791 5.261 4.470 0.001 0.000 0.287 17 S C -0.080 174.449 174.600 -0.118 0.000 1.168 17 S CA -0.210 57.953 58.200 -0.062 0.000 0.832 17 S CB 1.348 64.510 63.200 -0.063 0.000 1.166 17 S HN 1.142 nan 8.310 nan 0.000 0.493 18 G N -0.186 108.524 108.800 -0.150 0.000 2.225 18 G HA2 0.494 4.455 3.960 0.001 0.000 0.245 18 G HA3 0.494 4.455 3.960 0.001 0.000 0.245 18 G C 0.767 175.542 174.900 -0.208 0.000 1.249 18 G CA 0.454 45.404 45.100 -0.249 0.000 0.919 18 G HN 1.910 nan 8.290 nan 0.000 0.486 30 A N 0.718 123.478 122.820 -0.100 0.000 2.445 30 A HA 0.627 4.948 4.320 0.001 0.000 0.242 30 A C 0.282 177.742 177.584 -0.208 0.000 1.075 30 A CA -0.009 51.911 52.037 -0.194 0.000 0.777 30 A CB -0.130 18.759 19.000 -0.184 0.000 1.013 30 A HN 0.487 nan 8.150 nan 0.000 0.493 31 I N -1.374 119.018 120.570 -0.296 0.000 2.686 31 I HA 0.697 4.868 4.170 0.001 0.000 0.295 31 I C -1.672 174.474 176.117 0.048 0.000 1.114 31 I CA -0.890 60.397 61.300 -0.021 0.000 1.038 31 I CB 1.957 39.916 38.000 -0.068 0.000 1.238 31 I HN 0.529 nan 8.210 nan 0.000 0.420 32 Y N 3.331 123.942 120.300 0.518 0.000 2.376 32 Y HA 0.662 5.214 4.550 0.003 0.000 0.340 32 Y C 0.585 176.646 175.900 0.268 0.000 0.965 32 Y CA -0.494 57.833 58.100 0.379 0.000 1.078 32 Y CB 2.267 40.880 38.460 0.256 0.000 1.193 32 Y HN 0.824 nan 8.280 nan 0.000 0.452 33 S N 0.326 116.022 115.700 -0.007 0.000 2.753 33 S HA 0.620 5.091 4.470 0.001 0.000 0.302 33 S C 0.023 174.607 174.600 -0.027 0.000 1.104 33 S CA -0.848 57.072 58.200 -0.467 0.000 0.968 33 S CB 1.178 63.632 63.200 -1.243 0.000 1.278 33 S HN 0.490 nan 8.310 nan 0.000 0.549 40 G N 0.887 109.706 108.800 0.031 0.000 2.510 40 G HA2 0.613 4.574 3.960 0.001 0.000 0.277 40 G HA3 0.613 4.574 3.960 0.001 0.000 0.277 40 G C -2.055 172.915 174.900 0.116 0.000 1.223 40 G CA -0.624 44.522 45.100 0.077 0.000 0.887 40 G HN 0.473 nan 8.290 nan 0.000 0.485 41 R N -1.088 119.453 120.500 0.069 0.000 2.599 41 R HA 0.724 5.065 4.340 0.001 0.000 0.295 41 R C -0.899 175.390 176.300 -0.018 0.000 0.963 41 R CA -0.346 55.721 56.100 -0.055 0.000 0.883 41 R CB 1.511 31.695 30.300 -0.194 0.000 1.171 41 R HN 0.677 nan 8.270 nan 0.000 0.450 42 c N 0.486 119.079 118.600 -0.012 0.000 3.256 42 c HA 0.674 5.245 4.570 0.001 0.000 0.361 42 c C -0.596 173.417 174.090 -0.129 0.000 1.665 42 c CA -0.565 55.744 56.329 -0.034 0.000 1.445 42 c CB 2.374 44.882 42.510 -0.003 0.000 2.144 42 c HN 0.847 nan 8.230 nan 0.000 0.448 43 S N 0.282 115.897 115.700 -0.142 0.000 2.532 43 S HA 0.591 5.061 4.470 0.001 0.000 0.301 43 S C -0.861 173.594 174.600 -0.241 0.000 1.083 43 S CA -0.367 57.729 58.200 -0.173 0.000 1.025 43 S CB 1.263 64.395 63.200 -0.113 0.000 1.056 43 S HN 0.587 nan 8.310 nan 0.000 0.494 44 L N 2.939 123.972 121.223 -0.317 0.000 2.410 44 L HA 0.381 4.722 4.340 0.001 0.000 0.273 44 L C 1.270 177.970 176.870 -0.284 0.000 1.152 44 L CA 0.207 54.796 54.840 -0.418 0.000 0.855 44 L CB 0.433 42.177 42.059 -0.525 0.000 1.129 44 L HN 0.893 nan 8.230 nan 0.000 0.463 45 G N 4.503 113.186 108.800 -0.196 0.000 2.624 45 G HA2 0.052 4.013 3.960 0.001 0.000 0.216 45 G HA3 0.052 4.013 3.960 0.001 0.000 0.216 45 G C -0.288 174.283 174.900 -0.547 0.000 1.274 45 G CA 0.075 44.999 45.100 -0.293 0.000 0.856 45 G HN 0.454 nan 8.290 nan 0.000 0.555 46 F N -0.267 119.713 119.950 0.050 0.000 2.588 46 F HA 0.460 4.988 4.527 0.001 0.000 0.310 46 F C -0.102 175.763 175.800 0.108 0.000 1.082 46 F CA -1.190 56.825 58.000 0.024 0.000 0.929 46 F CB 1.630 40.631 39.000 0.002 0.000 1.254 46 F HN -0.054 nan 8.300 nan 0.000 0.455 47 N N -0.125 118.735 118.700 0.267 0.000 2.347 47 N HA 0.076 4.816 4.740 0.001 0.000 0.253 47 N C 0.865 176.523 175.510 0.247 0.000 1.274 47 N CA 0.239 53.488 53.050 0.332 0.000 0.941 47 N CB 0.876 39.513 38.487 0.249 0.000 1.200 47 N HN 0.646 nan 8.380 nan 0.000 0.514 48 S N -1.664 113.967 115.700 -0.114 0.000 2.693 48 S HA -0.048 4.422 4.470 0.001 0.000 0.243 48 S C 0.377 174.887 174.600 -0.149 0.000 0.973 48 S CA 0.235 58.366 58.200 -0.114 0.000 0.969 48 S CB -0.739 62.448 63.200 -0.022 0.000 0.771 48 S HN 0.400 nan 8.310 nan 0.000 0.542 49 T N 2.428 116.857 114.554 -0.209 0.000 2.749 49 T HA 0.422 4.773 4.350 0.001 0.000 0.287 49 T C -0.863 173.630 174.700 -0.346 0.000 0.970 49 T CA -0.367 61.614 62.100 -0.199 0.000 0.980 49 T CB 0.331 69.136 68.868 -0.105 0.000 0.924 49 T HN 0.256 nan 8.240 nan 0.000 0.456 50 Y N 2.742 122.974 120.300 -0.113 0.000 2.313 50 Y HA 0.514 5.064 4.550 0.001 0.000 0.332 50 Y C -0.174 175.751 175.900 0.043 0.000 1.071 50 Y CA -0.417 57.728 58.100 0.075 0.000 1.169 50 Y CB 0.691 39.190 38.460 0.065 0.000 1.192 50 Y HN 0.590 nan 8.280 nan 0.000 0.487 51 Y N 2.295 122.856 120.300 0.436 0.000 2.669 51 Y HA 0.597 5.148 4.550 0.002 0.000 0.335 51 Y C -0.828 175.220 175.900 0.246 0.000 1.116 51 Y CA -1.876 56.313 58.100 0.148 0.000 1.081 51 Y CB 1.542 39.976 38.460 -0.043 0.000 1.297 51 Y HN 0.426 nan 8.280 nan 0.000 0.484 52 F N -0.637 119.350 119.950 0.063 0.000 2.563 52 F HA 0.849 5.376 4.527 -0.000 0.000 0.316 52 F C -1.776 174.010 175.800 -0.023 0.000 1.076 52 F CA -1.476 56.547 58.000 0.037 0.000 0.921 52 F CB 0.858 39.807 39.000 -0.084 0.000 1.209 52 F HN 0.205 nan 8.300 nan 0.000 0.462 53 L N 2.162 123.581 121.223 0.326 0.000 2.343 53 L HA 0.742 5.083 4.340 0.001 0.000 0.275 53 L C 0.249 177.251 176.870 0.221 0.000 1.056 53 L CA -0.425 54.544 54.840 0.215 0.000 0.804 53 L CB 1.838 44.057 42.059 0.267 0.000 1.203 53 L HN 1.018 nan 8.230 nan 0.000 0.440 54 T N 0.609 115.224 114.554 0.102 0.000 2.645 54 T HA 0.646 4.996 4.350 0.001 0.000 0.300 54 T C -1.169 173.527 174.700 -0.006 0.000 1.210 54 T CA -0.137 61.965 62.100 0.003 0.000 1.034 54 T CB 1.394 70.193 68.868 -0.116 0.000 1.537 54 T HN 0.662 nan 8.240 nan 0.000 0.492 55 A N 0.163 122.911 122.820 -0.121 0.000 2.407 55 A HA 0.547 4.868 4.320 0.001 0.000 0.248 55 A C 1.577 179.034 177.584 -0.213 0.000 1.082 55 A CA 0.428 52.355 52.037 -0.185 0.000 0.785 55 A CB -0.248 18.436 19.000 -0.526 0.000 1.020 55 A HN 1.117 nan 8.150 nan 0.000 0.489 56 G N 0.450 109.194 108.800 -0.093 0.000 2.422 56 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 56 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 56 G C 1.242 176.026 174.900 -0.193 0.000 1.140 56 G CA 1.186 46.269 45.100 -0.029 0.000 0.775 56 G HN 1.049 nan 8.290 nan 0.000 0.545 57 H N -0.755 118.012 119.070 -0.504 0.000 2.521 57 H HA 0.008 4.564 4.556 0.001 0.000 0.286 57 H C 2.063 177.210 175.328 -0.301 0.000 1.034 57 H CA 1.152 56.683 56.048 -0.861 0.000 1.278 57 H CB -0.700 28.100 29.762 -1.603 0.000 1.386 57 H HN 0.322 nan 8.280 nan 0.000 0.567 58 c N 1.524 119.840 118.600 -0.472 0.000 2.505 58 c HA -0.047 4.523 4.570 0.001 0.000 0.279 58 c C 3.097 177.339 174.090 0.254 0.000 1.316 58 c CA 1.293 57.598 56.329 -0.039 0.000 1.720 58 c CB -0.561 41.913 42.510 -0.060 0.000 2.050 58 c HN 0.821 nan 8.230 nan 0.000 0.493 59 T N -0.754 113.891 114.554 0.152 0.000 2.995 59 T HA -0.099 4.252 4.350 0.001 0.000 0.269 59 T C 0.404 175.214 174.700 0.184 0.000 1.091 59 T CA 1.033 63.294 62.100 0.268 0.000 1.128 59 T CB -0.418 68.521 68.868 0.120 0.000 0.891 59 T HN 0.543 nan 8.240 nan 0.000 0.492 63 A N 0.318 123.150 122.820 0.021 0.000 2.330 63 A HA 0.813 5.134 4.320 0.001 0.000 0.327 63 A C 1.007 178.556 177.584 -0.058 0.000 1.155 63 A CA 0.496 52.476 52.037 -0.094 0.000 0.803 63 A CB 1.323 20.252 19.000 -0.119 0.000 1.208 63 A HN 0.696 nan 8.150 nan 0.000 0.477 64 T N -1.002 113.465 114.554 -0.145 0.000 3.156 64 T HA 0.192 4.543 4.350 0.001 0.000 0.236 64 T C 0.752 175.345 174.700 -0.179 0.000 0.978 64 T CA 1.056 63.100 62.100 -0.093 0.000 1.240 64 T CB -0.429 68.398 68.868 -0.068 0.000 0.951 64 T HN 0.512 nan 8.240 nan 0.000 0.420 65 T N 1.692 116.035 114.554 -0.351 0.000 2.907 65 T HA 0.546 4.897 4.350 0.001 0.000 0.284 65 T C -1.513 172.655 174.700 -0.887 0.000 1.004 65 T CA -0.518 61.236 62.100 -0.577 0.000 1.063 65 T CB 0.910 69.299 68.868 -0.797 0.000 0.992 65 T HN 0.430 nan 8.240 nan 0.000 0.483 66 W N 1.252 122.233 121.300 -0.532 0.000 2.702 66 W HA 0.607 5.269 4.660 0.003 0.000 0.331 66 W C -0.852 175.471 176.519 -0.326 0.000 1.049 66 W CA -0.765 56.453 57.345 -0.212 0.000 1.230 66 W CB 1.243 30.744 29.460 0.069 0.000 1.408 66 W HN 0.483 nan 8.180 nan 0.000 0.492 67 W N 1.257 122.776 121.300 0.364 0.000 2.820 67 W HA 0.716 5.374 4.660 -0.002 0.000 0.350 67 W C 0.056 176.786 176.519 0.351 0.000 1.116 67 W CA -1.486 56.026 57.345 0.278 0.000 1.146 67 W CB 1.370 30.926 29.460 0.159 0.000 1.433 67 W HN 0.430 nan 8.180 nan 0.000 0.561 79 S N -0.840 114.211 115.700 -1.082 0.000 2.382 79 S HA -0.093 4.378 4.470 0.001 0.000 0.228 79 S C 1.695 175.967 174.600 -0.547 0.000 1.027 79 S CA 1.194 58.783 58.200 -1.018 0.000 0.991 79 S CB -0.687 62.191 63.200 -0.536 0.000 0.823 79 S HN 0.910 nan 8.310 nan 0.000 0.469 80 A N 0.814 123.404 122.820 -0.384 0.000 2.209 80 A HA 0.276 4.596 4.320 0.001 0.000 0.212 80 A C 1.017 178.373 177.584 -0.379 0.000 1.158 80 A CA 0.412 52.271 52.037 -0.296 0.000 0.742 80 A CB -0.526 18.361 19.000 -0.189 0.000 0.790 80 A HN 0.344 nan 8.150 nan 0.000 0.472 81 R N -1.287 118.921 120.500 -0.488 0.000 3.336 81 R HA -0.130 4.210 4.340 0.001 0.000 0.260 81 R C 0.904 176.928 176.300 -0.460 0.000 1.032 81 R CA 1.260 56.840 56.100 -0.868 0.000 0.693 81 R CB -2.906 26.536 30.300 -1.431 0.000 1.134 81 R HN 0.795 nan 8.270 nan 0.000 0.433 82 T N -6.940 107.556 114.554 -0.096 0.000 2.971 82 T HA 0.157 4.508 4.350 0.001 0.000 0.252 82 T C 0.645 175.464 174.700 0.197 0.000 1.022 82 T CA 0.430 62.556 62.100 0.044 0.000 0.980 82 T CB 0.613 69.478 68.868 -0.006 0.000 1.044 82 T HN 0.127 nan 8.240 nan 0.000 0.501 83 T N 3.001 117.716 114.554 0.269 0.000 2.801 83 T HA 0.602 4.953 4.350 0.001 0.000 0.306 83 T C -0.197 174.724 174.700 0.368 0.000 1.020 83 T CA -0.460 61.798 62.100 0.262 0.000 0.948 83 T CB 1.430 70.409 68.868 0.185 0.000 0.962 83 T HN 0.087 nan 8.240 nan 0.000 0.465 84 V N 4.968 125.041 119.914 0.265 0.000 2.775 84 V HA 0.255 4.376 4.120 0.001 0.000 0.299 84 V C 1.000 177.153 176.094 0.099 0.000 1.062 84 V CA 0.015 62.354 62.300 0.064 0.000 1.063 84 V CB 1.236 33.064 31.823 0.009 0.000 0.994 84 V HN 0.842 nan 8.190 nan 0.000 0.483 85 L N 2.633 123.895 121.223 0.064 0.000 2.435 85 L HA 0.582 4.923 4.340 0.001 0.000 0.195 85 L C 1.014 177.972 176.870 0.145 0.000 1.072 85 L CA 0.971 55.939 54.840 0.213 0.000 0.833 85 L CB 0.311 42.559 42.059 0.314 0.000 1.081 85 L HN 0.856 nan 8.230 nan 0.000 0.485 86 G N -0.643 108.170 108.800 0.023 0.000 2.335 86 G HA2 0.349 4.310 3.960 0.001 0.000 0.291 86 G HA3 0.349 4.310 3.960 0.001 0.000 0.291 86 G C -1.403 173.461 174.900 -0.061 0.000 1.261 86 G CA 0.099 45.174 45.100 -0.043 0.000 0.871 86 G HN -0.022 nan 8.290 nan 0.000 0.491 87 T N -2.066 112.442 114.554 -0.077 0.000 2.893 87 T HA 0.630 4.980 4.350 0.001 0.000 0.293 87 T C -0.053 174.630 174.700 -0.028 0.000 1.027 87 T CA -0.320 61.763 62.100 -0.029 0.000 0.988 87 T CB 1.543 70.379 68.868 -0.053 0.000 1.043 87 T HN 0.714 nan 8.240 nan 0.000 0.461 88 T N 2.772 117.371 114.554 0.075 0.000 2.866 88 T HA 0.138 4.489 4.350 0.001 0.000 0.293 88 T C 1.024 175.709 174.700 -0.026 0.000 1.005 88 T CA -0.094 62.027 62.100 0.035 0.000 1.162 88 T CB 0.319 69.277 68.868 0.149 0.000 0.968 88 T HN 0.743 nan 8.240 nan 0.000 0.530 89 S N 1.414 117.065 115.700 -0.082 0.000 2.520 89 S HA 0.433 4.904 4.470 0.001 0.000 0.219 89 S C 0.870 175.395 174.600 -0.126 0.000 1.028 89 S CA -0.142 58.012 58.200 -0.076 0.000 0.921 89 S CB 0.789 63.972 63.200 -0.027 0.000 0.844 89 S HN 1.014 nan 8.310 nan 0.000 0.495 90 G N 0.353 109.057 108.800 -0.160 0.000 2.667 90 G HA2 0.564 4.525 3.960 0.001 0.000 0.294 90 G HA3 0.564 4.525 3.960 0.001 0.000 0.294 90 G C -1.224 173.699 174.900 0.038 0.000 1.467 90 G CA -0.217 44.833 45.100 -0.084 0.000 0.852 90 G HN 0.119 nan 8.290 nan 0.000 0.521 100 N N -1.237 117.324 118.700 -0.231 0.000 2.157 100 N HA -0.131 4.610 4.740 0.001 0.000 0.216 100 N C 0.329 175.866 175.510 0.046 0.000 0.367 100 N CA 1.929 54.998 53.050 0.032 0.000 4.226 100 N CB -1.496 37.049 38.487 0.097 0.000 0.776 100 N HN 0.584 nan 8.380 nan 0.000 0.227 101 N N 1.623 120.307 118.700 -0.027 0.000 2.725 101 N HA 0.419 5.160 4.740 0.001 0.000 0.312 101 N C -0.954 174.595 175.510 0.065 0.000 1.295 101 N CA -0.118 52.923 53.050 -0.016 0.000 0.914 101 N CB 0.828 39.162 38.487 -0.256 0.000 1.177 101 N HN 0.290 nan 8.380 nan 0.000 0.601 102 D N -0.177 120.286 120.400 0.106 0.000 2.823 102 D HA 0.195 4.836 4.640 0.001 0.000 0.255 102 D C -1.687 174.734 176.300 0.202 0.000 1.257 102 D CA -0.243 53.918 54.000 0.268 0.000 0.803 102 D CB -0.334 40.730 40.800 0.440 0.000 1.384 102 D HN 0.442 nan 8.370 nan 0.000 0.541 103 Y N -0.765 119.652 120.300 0.194 0.000 2.562 103 Y HA 0.891 5.442 4.550 0.001 0.000 0.345 103 Y C -0.266 175.740 175.900 0.177 0.000 1.045 103 Y CA -1.382 56.813 58.100 0.159 0.000 1.028 103 Y CB 1.326 39.879 38.460 0.155 0.000 1.297 103 Y HN 0.075 nan 8.280 nan 0.000 0.463 104 G N 1.346 110.364 108.800 0.364 0.000 2.690 104 G HA2 0.665 4.626 3.960 0.001 0.000 0.291 104 G HA3 0.665 4.626 3.960 0.001 0.000 0.291 104 G C -2.346 172.598 174.900 0.075 0.000 1.403 104 G CA -1.049 44.177 45.100 0.210 0.000 0.864 104 G HN 1.042 nan 8.290 nan 0.000 0.480 105 I N 0.027 120.484 120.570 -0.190 0.000 2.686 105 I HA 0.715 4.886 4.170 0.001 0.000 0.295 105 I C -1.344 174.513 176.117 -0.433 0.000 1.114 105 I CA -0.939 60.133 61.300 -0.380 0.000 1.038 105 I CB 2.326 39.891 38.000 -0.725 0.000 1.238 105 I HN 0.356 nan 8.210 nan 0.000 0.420 106 V N 6.907 126.437 119.914 -0.640 0.000 2.588 106 V HA 0.514 4.635 4.120 0.001 0.000 0.304 106 V C -0.300 175.478 176.094 -0.527 0.000 1.042 106 V CA -0.682 61.184 62.300 -0.723 0.000 0.877 106 V CB 1.832 32.730 31.823 -1.542 0.000 0.996 106 V HN 0.737 nan 8.190 nan 0.000 0.425 107 R N 3.159 123.496 120.500 -0.271 0.000 2.297 107 R HA 0.417 4.757 4.340 0.001 0.000 0.308 107 R C -1.213 174.925 176.300 -0.270 0.000 1.029 107 R CA -0.474 55.428 56.100 -0.329 0.000 0.929 107 R CB 0.600 30.727 30.300 -0.289 0.000 1.046 107 R HN 0.634 nan 8.270 nan 0.000 0.461 108 Y N 2.325 122.518 120.300 -0.178 0.000 2.526 108 Y HA -0.016 4.534 4.550 0.000 0.000 0.330 108 Y C 1.555 177.416 175.900 -0.066 0.000 1.156 108 Y CA 0.895 58.971 58.100 -0.040 0.000 1.419 108 Y CB 1.530 40.014 38.460 0.040 0.000 1.250 108 Y HN 0.761 nan 8.280 nan 0.000 0.540 109 T N -1.973 112.663 114.554 0.137 0.000 2.959 109 T HA 0.114 4.465 4.350 0.001 0.000 0.254 109 T C 0.285 175.034 174.700 0.081 0.000 1.003 109 T CA -0.403 61.734 62.100 0.061 0.000 0.950 109 T CB -0.276 68.597 68.868 0.009 0.000 1.090 109 T HN 0.548 nan 8.240 nan 0.000 0.503 110 N N 2.178 120.963 118.700 0.143 0.000 2.442 110 N HA 0.198 4.939 4.740 0.001 0.000 0.265 110 N C 1.328 176.861 175.510 0.039 0.000 1.138 110 N CA 0.317 53.429 53.050 0.103 0.000 0.956 110 N CB 1.129 39.706 38.487 0.150 0.000 1.067 110 N HN 0.321 nan 8.380 nan 0.000 0.474 111 T N -1.021 113.536 114.554 0.005 0.000 3.035 111 T HA -0.088 4.262 4.350 0.001 0.000 0.259 111 T C 1.785 176.446 174.700 -0.065 0.000 1.078 111 T CA 1.190 63.267 62.100 -0.039 0.000 1.132 111 T CB -0.368 68.486 68.868 -0.023 0.000 0.900 111 T HN 0.598 nan 8.240 nan 0.000 0.480 112 T N 0.599 115.131 114.554 -0.038 0.000 2.852 112 T HA 0.242 4.593 4.350 0.001 0.000 0.256 112 T C 1.104 175.767 174.700 -0.062 0.000 1.038 112 T CA -0.285 61.789 62.100 -0.043 0.000 1.141 112 T CB -0.926 67.933 68.868 -0.016 0.000 0.869 112 T HN 0.434 nan 8.240 nan 0.000 0.439 113 I N 4.616 125.159 120.570 -0.045 0.000 2.996 113 I HA 0.034 4.205 4.170 0.001 0.000 0.310 113 I C -2.193 173.848 176.117 -0.126 0.000 1.225 113 I CA -1.651 59.620 61.300 -0.049 0.000 1.442 113 I CB 0.588 38.596 38.000 0.013 0.000 1.334 113 I HN 0.152 nan 8.210 nan 0.000 0.550 114 P HA 0.111 nan 4.420 nan 0.000 0.271 114 P C -1.492 175.722 177.300 -0.144 0.000 1.216 114 P CA -0.093 62.934 63.100 -0.120 0.000 0.771 114 P CB 0.356 32.017 31.700 -0.066 0.000 0.864 115 K N 2.474 122.752 120.400 -0.204 0.000 2.459 115 K HA 0.224 4.545 4.320 0.001 0.000 0.218 115 K C -0.577 176.048 176.600 0.042 0.000 1.067 115 K CA -0.507 55.683 56.287 -0.163 0.000 1.045 115 K CB 0.406 32.628 32.500 -0.462 0.000 1.623 115 K HN 0.378 nan 8.250 nan 0.000 0.509 116 D N 1.094 121.513 120.400 0.032 0.000 2.424 116 D HA -0.004 4.637 4.640 0.001 0.000 0.244 116 D C 0.969 177.269 176.300 -0.001 0.000 1.134 116 D CA 0.112 54.139 54.000 0.044 0.000 0.881 116 D CB 1.335 42.136 40.800 0.002 0.000 1.191 116 D HN 0.555 nan 8.370 nan 0.000 0.445 117 G N 1.333 110.106 108.800 -0.046 0.000 3.574 117 G HA2 0.251 4.212 3.960 0.001 0.000 0.262 117 G HA3 0.251 4.212 3.960 0.001 0.000 0.262 117 G C 0.499 175.310 174.900 -0.149 0.000 1.231 117 G CA -0.180 44.734 45.100 -0.310 0.000 1.608 117 G HN 0.520 nan 8.290 nan 0.000 0.628 118 T N -3.718 110.779 114.554 -0.095 0.000 2.669 118 T HA 0.638 4.989 4.350 0.001 0.000 0.283 118 T C -1.010 173.614 174.700 -0.127 0.000 1.019 118 T CA -0.809 61.232 62.100 -0.098 0.000 1.039 118 T CB 2.431 71.251 68.868 -0.081 0.000 1.374 118 T HN 0.044 nan 8.240 nan 0.000 0.523 119 V N 1.578 121.365 119.914 -0.211 0.000 2.357 119 V HA 0.650 4.771 4.120 0.001 0.000 0.281 119 V C 1.145 177.118 176.094 -0.202 0.000 1.015 119 V CA 0.376 62.507 62.300 -0.282 0.000 0.827 119 V CB -0.002 31.473 31.823 -0.580 0.000 1.018 119 V HN 1.603 nan 8.190 nan 0.000 0.432 120 G N 4.852 113.578 108.800 -0.124 0.000 2.583 120 G HA2 -0.190 3.771 3.960 0.001 0.000 0.292 120 G HA3 -0.190 3.771 3.960 0.001 0.000 0.292 120 G C 0.919 175.779 174.900 -0.065 0.000 1.203 120 G CA 0.334 45.390 45.100 -0.073 0.000 0.987 120 G HN 1.449 nan 8.290 nan 0.000 0.554 121 G N -0.031 108.741 108.800 -0.045 0.000 3.233 121 G HA2 0.417 4.377 3.960 0.001 0.000 0.227 121 G HA3 0.417 4.377 3.960 0.001 0.000 0.227 121 G C 0.641 175.510 174.900 -0.051 0.000 1.175 121 G CA 1.232 46.308 45.100 -0.040 0.000 0.781 121 G HN 0.786 nan 8.290 nan 0.000 0.542 122 Q N 1.318 121.064 119.800 -0.089 0.000 2.295 122 Q HA 0.277 4.617 4.340 0.001 0.000 0.259 122 Q C -0.506 175.426 176.000 -0.114 0.000 0.976 122 Q CA -0.503 55.241 55.803 -0.097 0.000 0.923 122 Q CB 0.784 29.429 28.738 -0.155 0.000 1.185 122 Q HN 0.233 nan 8.270 nan 0.000 0.410 123 D N 3.089 123.455 120.400 -0.056 0.000 2.382 123 D HA 0.180 4.821 4.640 0.001 0.000 0.245 123 D C -0.645 175.623 176.300 -0.053 0.000 1.120 123 D CA -0.105 53.866 54.000 -0.048 0.000 0.890 123 D CB 0.543 41.333 40.800 -0.017 0.000 1.201 123 D HN 0.463 nan 8.370 nan 0.000 0.433 124 I N 3.330 123.866 120.570 -0.058 0.000 2.406 124 I HA 0.153 4.324 4.170 0.001 0.000 0.290 124 I C 1.084 177.168 176.117 -0.055 0.000 0.999 124 I CA -0.333 60.935 61.300 -0.052 0.000 1.124 124 I CB 1.164 39.135 38.000 -0.049 0.000 1.289 124 I HN 0.702 nan 8.210 nan 0.000 0.441 125 T N 0.653 115.183 114.554 -0.039 0.000 3.004 125 T HA 0.279 4.629 4.350 0.001 0.000 0.266 125 T C 0.424 175.102 174.700 -0.037 0.000 0.986 125 T CA 0.195 62.280 62.100 -0.025 0.000 0.902 125 T CB 0.248 69.114 68.868 -0.004 0.000 1.118 125 T HN 0.612 nan 8.240 nan 0.000 0.522 126 S N -0.095 115.566 115.700 -0.064 0.000 2.636 126 S HA 0.783 5.254 4.470 0.001 0.000 0.266 126 S C -1.517 173.011 174.600 -0.119 0.000 1.147 126 S CA -0.626 57.530 58.200 -0.073 0.000 0.815 126 S CB 1.131 64.306 63.200 -0.042 0.000 1.119 126 S HN 0.892 nan 8.310 nan 0.000 0.470 127 A N 0.252 123.002 122.820 -0.118 0.000 2.355 127 A HA 1.033 5.354 4.320 0.001 0.000 0.324 127 A C -0.051 177.484 177.584 -0.082 0.000 1.117 127 A CA -0.423 51.529 52.037 -0.141 0.000 0.785 127 A CB 1.143 20.037 19.000 -0.176 0.000 1.254 127 A HN 2.151 nan 8.150 nan 0.000 0.453 128 A N 1.489 124.270 122.820 -0.066 0.000 2.594 128 A HA 0.727 5.048 4.320 0.001 0.000 0.291 128 A C -1.012 176.555 177.584 -0.027 0.000 1.105 128 A CA -0.851 51.163 52.037 -0.038 0.000 0.694 128 A CB 1.014 19.997 19.000 -0.027 0.000 1.291 128 A HN 0.731 nan 8.150 nan 0.000 0.410 129 N N 0.744 119.434 118.700 -0.017 0.000 2.499 129 N HA 0.507 5.248 4.740 0.001 0.000 0.281 129 N C 0.159 175.667 175.510 -0.003 0.000 1.098 129 N CA 0.251 53.298 53.050 -0.005 0.000 0.979 129 N CB 1.762 40.248 38.487 -0.002 0.000 1.121 129 N HN 0.880 nan 8.380 nan 0.000 0.466 130 A N 1.326 124.149 122.820 0.005 0.000 2.386 130 A HA 0.469 4.790 4.320 0.001 0.000 0.248 130 A C 0.452 178.037 177.584 0.002 0.000 1.082 130 A CA -0.089 51.947 52.037 -0.002 0.000 0.789 130 A CB 0.074 19.077 19.000 0.004 0.000 1.025 130 A HN 0.687 nan 8.150 nan 0.000 0.490 131 T N -1.483 113.067 114.554 -0.007 0.000 2.906 131 T HA 0.532 4.883 4.350 0.001 0.000 0.295 131 T C -0.448 174.249 174.700 -0.005 0.000 1.061 131 T CA -0.763 61.336 62.100 -0.002 0.000 1.000 131 T CB 0.952 69.816 68.868 -0.006 0.000 1.103 131 T HN 0.600 nan 8.240 nan 0.000 0.486 132 V N 2.389 122.304 119.914 0.001 0.000 2.557 132 V HA 0.409 4.529 4.120 0.001 0.000 0.301 132 V C 1.737 177.825 176.094 -0.008 0.000 1.026 132 V CA 1.790 64.089 62.300 -0.001 0.000 1.137 132 V CB -0.026 31.800 31.823 0.006 0.000 0.917 132 V HN 1.556 nan 8.190 nan 0.000 0.484 133 G N 4.209 113.000 108.800 -0.015 0.000 2.175 133 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 133 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 133 G C 0.238 175.122 174.900 -0.027 0.000 0.982 133 G CA 0.201 45.289 45.100 -0.018 0.000 0.641 133 G HN 0.676 nan 8.290 nan 0.000 0.527 134 M N 1.681 121.261 119.600 -0.032 0.000 2.228 134 M HA 0.585 5.065 4.480 0.001 0.000 0.351 134 M C 0.746 177.010 176.300 -0.060 0.000 1.233 134 M CA 0.303 55.578 55.300 -0.042 0.000 1.129 134 M CB 0.707 33.281 32.600 -0.044 0.000 1.604 134 M HN 0.706 nan 8.290 nan 0.000 0.457 135 A N 5.749 128.532 122.820 -0.062 0.000 2.354 135 A HA 0.572 4.892 4.320 0.001 0.000 0.281 135 A C -0.504 177.009 177.584 -0.119 0.000 1.174 135 A CA -0.586 51.404 52.037 -0.079 0.000 0.828 135 A CB -0.057 18.904 19.000 -0.064 0.000 1.099 135 A HN 0.855 nan 8.150 nan 0.000 0.516 136 V N 0.176 119.997 119.914 -0.156 0.000 3.126 136 V HA 0.956 5.076 4.120 0.001 0.000 0.314 136 V C -0.236 175.681 176.094 -0.294 0.000 1.138 136 V CA -0.621 61.536 62.300 -0.239 0.000 1.034 136 V CB 1.739 33.403 31.823 -0.265 0.000 1.075 136 V HN 0.741 nan 8.190 nan 0.000 0.442 137 T N 1.710 115.982 114.554 -0.471 0.000 2.916 137 T HA 0.613 4.964 4.350 0.001 0.000 0.298 137 T C -0.747 173.724 174.700 -0.381 0.000 1.031 137 T CA -0.519 61.287 62.100 -0.490 0.000 0.993 137 T CB 1.853 70.183 68.868 -0.896 0.000 1.045 137 T HN 0.971 nan 8.240 nan 0.000 0.454 138 R N 1.657 122.108 120.500 -0.082 0.000 2.664 138 R HA 0.710 5.051 4.340 0.001 0.000 0.286 138 R C -0.857 175.551 176.300 0.179 0.000 0.967 138 R CA -0.866 55.302 56.100 0.113 0.000 0.933 138 R CB 1.423 31.874 30.300 0.251 0.000 1.146 138 R HN 0.607 nan 8.270 nan 0.000 0.468 139 R N 1.793 122.411 120.500 0.196 0.000 2.628 139 R HA 0.570 4.910 4.340 0.001 0.000 0.288 139 R C -1.405 174.942 176.300 0.079 0.000 0.980 139 R CA -0.568 55.615 56.100 0.138 0.000 0.891 139 R CB 2.176 32.543 30.300 0.112 0.000 1.188 139 R HN 0.825 nan 8.270 nan 0.000 0.450 140 G N -0.183 108.659 108.800 0.069 0.000 2.690 140 G HA2 0.197 4.158 3.960 0.001 0.000 0.291 140 G HA3 0.197 4.158 3.960 0.001 0.000 0.291 140 G C 0.211 175.119 174.900 0.013 0.000 1.403 140 G CA -0.238 44.879 45.100 0.028 0.000 0.864 140 G HN 0.587 nan 8.290 nan 0.000 0.480 141 S N -0.965 114.723 115.700 -0.020 0.000 2.453 141 S HA -0.053 4.418 4.470 0.001 0.000 0.231 141 S C 1.740 176.341 174.600 0.003 0.000 1.005 141 S CA 2.160 60.345 58.200 -0.025 0.000 0.949 141 S CB -0.101 63.054 63.200 -0.075 0.000 0.774 141 S HN 0.441 nan 8.310 nan 0.000 0.510 142 T N 1.819 116.381 114.554 0.014 0.000 2.953 142 T HA 0.140 4.491 4.350 0.001 0.000 0.247 142 T C 1.151 175.884 174.700 0.055 0.000 1.029 142 T CA 1.177 63.294 62.100 0.028 0.000 1.144 142 T CB -0.224 68.656 68.868 0.019 0.000 0.870 142 T HN 0.786 nan 8.240 nan 0.000 0.446 157 T N 1.589 116.123 114.554 -0.035 0.000 2.767 157 T HA 0.708 5.058 4.350 0.001 0.000 0.284 157 T C -0.947 173.606 174.700 -0.246 0.000 0.973 157 T CA -0.133 61.944 62.100 -0.039 0.000 0.996 157 T CB 0.624 69.476 68.868 -0.026 0.000 0.927 157 T HN 0.439 nan 8.240 nan 0.000 0.456 158 H N 0.807 119.890 119.070 0.022 0.000 2.930 158 H HA 0.518 5.074 4.556 0.001 0.000 0.371 158 H C -0.642 174.669 175.328 -0.029 0.000 1.169 158 H CA -0.648 55.403 56.048 0.005 0.000 1.157 158 H CB 2.334 32.109 29.762 0.022 0.000 1.789 158 H HN 0.500 nan 8.280 nan 0.000 0.547 159 S N 0.048 115.790 115.700 0.069 0.000 2.689 159 S HA 0.855 5.325 4.470 0.001 0.000 0.306 159 S C 0.312 174.910 174.600 -0.004 0.000 1.104 159 S CA -0.146 58.044 58.200 -0.017 0.000 0.973 159 S CB 2.460 65.626 63.200 -0.057 0.000 1.121 159 S HN 0.934 nan 8.310 nan 0.000 0.523 160 G N 0.614 109.386 108.800 -0.047 0.000 2.392 160 G HA2 0.527 4.488 3.960 0.001 0.000 0.260 160 G HA3 0.527 4.488 3.960 0.001 0.000 0.260 160 G C -1.386 173.477 174.900 -0.061 0.000 1.226 160 G CA 0.009 45.088 45.100 -0.034 0.000 0.913 160 G HN 1.203 nan 8.290 nan 0.000 0.483 161 S N -1.623 114.045 115.700 -0.053 0.000 2.618 161 S HA 0.702 5.172 4.470 0.001 0.000 0.277 161 S C -0.842 173.723 174.600 -0.058 0.000 1.138 161 S CA -0.640 57.523 58.200 -0.060 0.000 0.844 161 S CB 1.682 64.856 63.200 -0.042 0.000 1.127 161 S HN 1.207 nan 8.310 nan 0.000 0.474 162 V N 2.785 122.663 119.914 -0.059 0.000 2.470 162 V HA 0.259 4.380 4.120 0.001 0.000 0.276 162 V C 1.622 177.701 176.094 -0.024 0.000 1.040 162 V CA 0.638 62.913 62.300 -0.042 0.000 1.008 162 V CB 0.303 32.103 31.823 -0.037 0.000 0.990 162 V HN 1.187 nan 8.190 nan 0.000 0.477 163 T N 1.509 116.050 114.554 -0.021 0.000 3.015 163 T HA 0.573 4.924 4.350 0.001 0.000 0.250 163 T C 0.458 175.160 174.700 0.003 0.000 1.057 163 T CA 0.513 62.604 62.100 -0.015 0.000 1.066 163 T CB 0.524 69.375 68.868 -0.028 0.000 0.959 163 T HN 0.948 nan 8.240 nan 0.000 0.488 164 A N 0.270 123.101 122.820 0.018 0.000 2.610 164 A HA 0.758 5.079 4.320 0.001 0.000 0.291 164 A C -1.765 175.862 177.584 0.071 0.000 1.086 164 A CA -1.000 51.064 52.037 0.045 0.000 0.677 164 A CB 0.914 19.950 19.000 0.061 0.000 1.278 164 A HN 0.306 nan 8.150 nan 0.000 0.414 165 L N 0.520 121.789 121.223 0.077 0.000 2.301 165 L HA 0.560 4.900 4.340 0.001 0.000 0.264 165 L C 0.974 177.906 176.870 0.103 0.000 1.016 165 L CA -0.823 54.072 54.840 0.091 0.000 0.821 165 L CB 1.579 43.678 42.059 0.065 0.000 1.346 165 L HN 1.016 nan 8.230 nan 0.000 0.429 166 N N 0.698 119.466 118.700 0.113 0.000 2.735 166 N HA -0.180 4.560 4.740 0.001 0.000 0.248 166 N C -0.354 175.224 175.510 0.113 0.000 1.083 166 N CA 0.340 53.455 53.050 0.108 0.000 0.703 166 N CB -0.054 38.481 38.487 0.080 0.000 1.005 166 N HN 0.745 nan 8.380 nan 0.000 0.550 167 A N 0.216 123.122 122.820 0.143 0.000 2.340 167 A HA 0.511 4.831 4.320 0.001 0.000 0.268 167 A C 0.400 177.986 177.584 0.004 0.000 1.100 167 A CA 0.220 52.329 52.037 0.121 0.000 0.803 167 A CB 0.829 19.998 19.000 0.282 0.000 1.043 167 A HN 0.268 nan 8.150 nan 0.000 0.488 168 T N 1.494 116.001 114.554 -0.079 0.000 2.795 168 T HA 0.534 4.885 4.350 0.001 0.000 0.282 168 T C -0.522 173.917 174.700 -0.434 0.000 0.980 168 T CA -0.215 61.749 62.100 -0.227 0.000 1.012 168 T CB 0.988 69.787 68.868 -0.116 0.000 0.936 168 T HN 0.468 nan 8.240 nan 0.000 0.457 169 V N 3.910 123.446 119.914 -0.631 0.000 2.531 169 V HA 0.492 4.613 4.120 0.001 0.000 0.301 169 V C -0.317 175.288 176.094 -0.815 0.000 1.034 169 V CA -1.087 60.698 62.300 -0.858 0.000 0.865 169 V CB 1.778 32.879 31.823 -1.203 0.000 0.995 169 V HN 0.803 nan 8.190 nan 0.000 0.424 170 N N 2.898 121.219 118.700 -0.631 0.000 2.511 170 N HA 0.339 5.080 4.740 0.001 0.000 0.249 170 N C -0.136 175.154 175.510 -0.367 0.000 0.971 170 N CA -0.463 52.315 53.050 -0.454 0.000 0.938 170 N CB 0.841 39.163 38.487 -0.276 0.000 1.131 170 N HN 0.523 nan 8.380 nan 0.000 0.505 171 Y N 2.484 122.697 120.300 -0.145 0.000 2.529 171 Y HA 0.297 4.849 4.550 0.002 0.000 0.290 171 Y C 1.711 177.575 175.900 -0.059 0.000 1.177 171 Y CA 0.558 58.607 58.100 -0.085 0.000 1.305 171 Y CB -0.385 38.060 38.460 -0.026 0.000 1.047 171 Y HN 0.724 nan 8.280 nan 0.000 0.522 172 G N -0.995 107.831 108.800 0.043 0.000 2.707 172 G HA2 0.184 4.144 3.960 0.001 0.000 0.686 172 G HA3 0.184 4.144 3.960 0.001 0.000 0.686 172 G C 0.569 175.483 174.900 0.024 0.000 1.315 172 G CA -0.431 44.682 45.100 0.021 0.000 0.832 172 G HN 0.941 nan 8.290 nan 0.000 0.573 173 G N -1.037 107.770 108.800 0.010 0.000 2.296 173 G HA2 0.344 4.305 3.960 0.001 0.000 0.282 173 G HA3 0.344 4.305 3.960 0.001 0.000 0.282 173 G C 2.102 177.001 174.900 -0.003 0.000 1.014 173 G CA 1.198 46.303 45.100 0.009 0.000 0.812 173 G HN 3.134 nan 8.290 nan 0.000 0.508 174 G N -1.340 107.448 108.800 -0.021 0.000 2.159 174 G HA2 -0.227 3.733 3.960 0.001 0.000 0.256 174 G HA3 -0.227 3.733 3.960 0.001 0.000 0.256 174 G C -0.004 174.850 174.900 -0.077 0.000 0.977 174 G CA 0.524 45.601 45.100 -0.038 0.000 0.652 174 G HN 0.797 nan 8.290 nan 0.000 0.531 175 D N 0.972 121.333 120.400 -0.064 0.000 2.522 175 D HA 0.475 5.115 4.640 0.001 0.000 0.218 175 D C 0.307 176.506 176.300 -0.169 0.000 1.149 175 D CA 0.078 54.000 54.000 -0.130 0.000 0.981 175 D CB 1.142 41.961 40.800 0.032 0.000 1.041 175 D HN 0.202 nan 8.370 nan 0.000 0.518 176 V N 1.616 121.363 119.914 -0.278 0.000 2.581 176 V HA 0.515 4.635 4.120 0.001 0.000 0.303 176 V C 0.392 176.141 176.094 -0.576 0.000 1.041 176 V CA -0.977 61.056 62.300 -0.445 0.000 0.907 176 V CB 2.022 33.549 31.823 -0.493 0.000 0.994 176 V HN 0.253 nan 8.190 nan 0.000 0.442 177 V N 2.051 121.581 119.914 -0.640 0.000 2.769 177 V HA 0.765 4.885 4.120 0.001 0.000 0.312 177 V C -1.445 174.297 176.094 -0.586 0.000 1.061 177 V CA -0.672 61.353 62.300 -0.459 0.000 0.931 177 V CB 1.721 33.486 31.823 -0.097 0.000 1.010 177 V HN 0.671 nan 8.190 nan 0.000 0.433 178 Y N 1.463 121.732 120.300 -0.052 0.000 2.562 178 Y HA 0.789 5.339 4.550 0.001 0.000 0.343 178 Y C 1.188 177.099 175.900 0.018 0.000 1.025 178 Y CA 0.015 58.094 58.100 -0.035 0.000 1.082 178 Y CB 2.234 40.674 38.460 -0.034 0.000 1.264 178 Y HN 1.214 nan 8.280 nan 0.000 0.478 179 G N 1.105 110.020 108.800 0.191 0.000 2.147 179 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 179 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 179 G C -0.274 174.723 174.900 0.161 0.000 1.005 179 G CA -0.310 44.883 45.100 0.155 0.000 0.713 179 G HN 0.266 nan 8.290 nan 0.000 0.515 180 M N 0.012 119.710 119.600 0.163 0.000 2.255 180 M HA 0.477 4.958 4.480 0.001 0.000 0.336 180 M C 1.040 177.505 176.300 0.274 0.000 1.135 180 M CA -1.003 54.436 55.300 0.232 0.000 1.145 180 M CB 0.595 33.342 32.600 0.246 0.000 1.473 180 M HN 0.091 nan 8.290 nan 0.000 0.462 181 I N 2.003 122.759 120.570 0.310 0.000 2.352 181 I HA 0.252 4.423 4.170 0.001 0.000 0.290 181 I C 0.679 176.976 176.117 0.301 0.000 1.036 181 I CA -0.227 61.234 61.300 0.268 0.000 1.336 181 I CB 0.450 38.598 38.000 0.247 0.000 1.407 181 I HN 0.539 nan 8.210 nan 0.000 0.497 182 R N 4.995 125.586 120.500 0.152 0.000 2.428 182 R HA 0.605 4.946 4.340 0.001 0.000 0.294 182 R C -0.526 175.735 176.300 -0.065 0.000 1.000 182 R CA -0.224 55.814 56.100 -0.103 0.000 0.960 182 R CB 1.478 31.720 30.300 -0.096 0.000 1.076 182 R HN 0.837 nan 8.270 nan 0.000 0.475 183 T N 0.126 114.613 114.554 -0.112 0.000 2.841 183 T HA 0.365 4.716 4.350 0.001 0.000 0.296 183 T C -0.670 173.990 174.700 -0.067 0.000 1.166 183 T CA -1.123 60.959 62.100 -0.031 0.000 1.007 183 T CB 1.434 70.350 68.868 0.080 0.000 1.253 183 T HN 0.685 nan 8.240 nan 0.000 0.511 191 c N 2.694 121.274 118.600 -0.034 0.000 2.574 191 c HA 0.790 5.360 4.570 0.001 0.000 0.335 191 c C -2.340 171.696 174.090 -0.091 0.000 1.493 191 c CA -1.697 54.576 56.329 -0.095 0.000 2.217 191 c CB 0.290 42.687 42.510 -0.189 0.000 2.056 191 c HN 0.667 nan 8.230 nan 0.000 0.607 192 P HA 0.428 nan 4.420 nan 0.000 0.276 192 P C 0.795 178.093 177.300 -0.005 0.000 1.243 192 P CA 1.992 65.085 63.100 -0.011 0.000 0.768 192 P CB 0.723 32.417 31.700 -0.010 0.000 0.856 193 G N 3.284 112.082 108.800 -0.004 0.000 2.278 193 G HA2 -0.202 3.759 3.960 0.001 0.000 0.210 193 G HA3 -0.202 3.759 3.960 0.001 0.000 0.210 193 G C 0.858 175.744 174.900 -0.023 0.000 1.000 193 G CA -0.139 44.952 45.100 -0.016 0.000 0.635 193 G HN 0.444 nan 8.290 nan 0.000 0.495 194 D N 1.233 121.627 120.400 -0.010 0.000 2.323 194 D HA 0.199 4.840 4.640 0.001 0.000 0.209 194 D C 1.461 177.756 176.300 -0.008 0.000 0.973 194 D CA 0.788 54.785 54.000 -0.005 0.000 0.874 194 D CB 0.030 40.836 40.800 0.009 0.000 0.930 194 D HN 0.351 nan 8.370 nan 0.000 0.521 195 S N -0.626 115.076 115.700 0.003 0.000 2.573 195 S HA 0.228 4.699 4.470 0.001 0.000 0.297 195 S C 1.566 176.135 174.600 -0.051 0.000 1.280 195 S CA 0.937 59.149 58.200 0.020 0.000 1.061 195 S CB 0.641 63.912 63.200 0.118 0.000 0.812 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.328 111.099 108.800 -0.048 0.000 2.212 196 G HA2 -0.217 3.743 3.960 0.001 0.000 0.266 196 G HA3 -0.217 3.743 3.960 0.001 0.000 0.266 196 G C 0.448 175.321 174.900 -0.045 0.000 0.978 196 G CA 0.144 45.207 45.100 -0.061 0.000 0.632 196 G HN 1.136 nan 8.290 nan 0.000 0.537 197 G N 0.563 109.347 108.800 -0.027 0.000 2.599 197 G HA2 0.597 4.558 3.960 0.001 0.000 0.264 197 G HA3 0.597 4.558 3.960 0.001 0.000 0.264 197 G C -1.773 173.104 174.900 -0.038 0.000 1.200 197 G CA -0.325 44.735 45.100 -0.067 0.000 0.896 197 G HN 0.315 nan 8.290 nan 0.000 0.536 198 P HA 0.216 nan 4.420 nan 0.000 0.275 198 P C -0.855 176.512 177.300 0.111 0.000 1.228 198 P CA -0.419 62.498 63.100 -0.305 0.000 0.786 198 P CB 1.653 32.851 31.700 -0.837 0.000 0.927 199 L N 5.401 126.741 121.223 0.195 0.000 2.305 199 L HA 0.494 4.835 4.340 0.001 0.000 0.284 199 L C -0.839 176.180 176.870 0.248 0.000 1.013 199 L CA -0.702 54.153 54.840 0.025 0.000 0.819 199 L CB 0.452 42.209 42.059 -0.503 0.000 1.227 199 L HN 0.360 nan 8.230 nan 0.000 0.417 200 Y N 1.802 122.122 120.300 0.034 0.000 2.634 200 Y HA 0.831 5.382 4.550 0.001 0.000 0.340 200 Y C -0.826 175.077 175.900 0.004 0.000 1.058 200 Y CA -1.542 56.605 58.100 0.080 0.000 1.081 200 Y CB 1.663 40.223 38.460 0.166 0.000 1.295 200 Y HN 0.429 nan 8.280 nan 0.000 0.487 201 S N 1.610 117.364 115.700 0.089 0.000 2.721 201 S HA 0.630 5.101 4.470 0.001 0.000 0.264 201 S C -0.206 174.443 174.600 0.082 0.000 1.161 201 S CA 0.198 58.378 58.200 -0.033 0.000 1.113 201 S CB -0.356 62.816 63.200 -0.046 0.000 1.079 201 S HN 2.051 nan 8.310 nan 0.000 0.479 208 R N 1.690 122.240 120.500 0.083 0.000 2.265 208 R HA 0.796 5.136 4.340 0.001 0.000 0.319 208 R C 0.159 176.495 176.300 0.059 0.000 1.006 208 R CA -0.239 55.880 56.100 0.033 0.000 0.880 208 R CB 1.301 31.611 30.300 0.016 0.000 1.077 208 R HN 0.423 nan 8.270 nan 0.000 0.454 209 A N 4.241 127.005 122.820 -0.094 0.000 2.409 209 A HA 0.246 4.566 4.320 0.001 0.000 0.267 209 A C 0.670 178.195 177.584 -0.099 0.000 1.127 209 A CA -0.318 51.577 52.037 -0.237 0.000 0.795 209 A CB 0.201 18.612 19.000 -0.981 0.000 1.061 209 A HN 0.694 nan 8.150 nan 0.000 0.502 210 I N 1.434 122.057 120.570 0.089 0.000 3.570 210 I HA 0.264 4.435 4.170 0.001 0.000 0.270 210 I C 1.216 177.405 176.117 0.121 0.000 1.162 210 I CA 1.284 62.619 61.300 0.057 0.000 1.413 210 I CB -0.775 37.235 38.000 0.016 0.000 1.437 210 I HN 0.692 nan 8.210 nan 0.000 0.457 211 G N 1.140 110.083 108.800 0.238 0.000 2.721 211 G HA2 0.696 4.657 3.960 0.001 0.000 0.296 211 G HA3 0.696 4.657 3.960 0.001 0.000 0.296 211 G C -1.784 173.379 174.900 0.439 0.000 1.383 211 G CA -0.425 44.857 45.100 0.303 0.000 0.788 211 G HN -0.034 nan 8.290 nan 0.000 0.500 212 L N 0.549 122.044 121.223 0.454 0.000 2.362 212 L HA 0.450 4.791 4.340 0.001 0.000 0.275 212 L C 0.132 177.240 176.870 0.396 0.000 0.998 212 L CA -0.798 54.267 54.840 0.375 0.000 0.820 212 L CB 2.404 44.632 42.059 0.282 0.000 1.270 212 L HN 0.439 nan 8.230 nan 0.000 0.415 213 T N 0.523 115.243 114.554 0.276 0.000 2.853 213 T HA 0.039 4.390 4.350 0.001 0.000 0.298 213 T C 0.798 175.499 174.700 0.001 0.000 0.978 213 T CA 0.151 62.234 62.100 -0.027 0.000 1.152 213 T CB 1.406 70.264 68.868 -0.016 0.000 0.914 213 T HN 0.765 nan 8.240 nan 0.000 0.539 214 S N 2.127 117.803 115.700 -0.040 0.000 2.620 214 S HA 0.588 5.058 4.470 0.001 0.000 0.234 214 S C 0.816 175.466 174.600 0.083 0.000 1.064 214 S CA 0.626 58.924 58.200 0.164 0.000 0.920 214 S CB 0.089 63.455 63.200 0.276 0.000 0.826 214 S HN 1.062 nan 8.310 nan 0.000 0.557 215 G N -1.501 107.354 108.800 0.091 0.000 2.342 215 G HA2 0.536 4.497 3.960 0.001 0.000 0.297 215 G HA3 0.536 4.497 3.960 0.001 0.000 0.297 215 G C -0.257 174.794 174.900 0.251 0.000 1.313 215 G CA 0.031 45.202 45.100 0.118 0.000 0.830 215 G HN 1.243 nan 8.290 nan 0.000 0.506 216 G N -1.309 107.647 108.800 0.259 0.000 2.455 216 G HA2 0.755 4.716 3.960 0.001 0.000 0.223 216 G HA3 0.755 4.716 3.960 0.001 0.000 0.223 216 G C -0.349 174.653 174.900 0.169 0.000 1.226 216 G CA 1.043 46.328 45.100 0.308 0.000 0.948 216 G HN 2.286 nan 8.290 nan 0.000 0.478 217 S N -1.633 114.133 115.700 0.110 0.000 2.705 217 S HA 0.970 5.441 4.470 0.001 0.000 0.280 217 S C 0.537 175.152 174.600 0.024 0.000 1.174 217 S CA 0.505 58.744 58.200 0.064 0.000 0.823 217 S CB 1.362 64.607 63.200 0.075 0.000 1.162 217 S HN 2.922 nan 8.310 nan 0.000 0.487 218 G N 0.927 109.735 108.800 0.013 0.000 2.681 218 G HA2 0.172 4.133 3.960 0.001 0.000 0.220 218 G HA3 0.172 4.133 3.960 0.001 0.000 0.220 218 G C -0.816 174.074 174.900 -0.017 0.000 1.353 218 G CA 0.183 45.280 45.100 -0.004 0.000 0.872 218 G HN 2.126 nan 8.290 nan 0.000 0.557 219 N N -3.522 115.159 118.700 -0.031 0.000 3.020 219 N HA 0.497 5.237 4.740 0.001 0.000 0.248 219 N C 0.576 176.043 175.510 -0.072 0.000 1.480 219 N CA 0.078 53.100 53.050 -0.047 0.000 0.874 219 N CB 0.728 39.197 38.487 -0.030 0.000 1.433 219 N HN 0.811 nan 8.380 nan 0.000 0.530 220 c N -0.975 117.562 118.600 -0.104 0.000 2.448 220 c HA 0.099 4.670 4.570 0.001 0.000 0.280 220 c C 2.576 176.633 174.090 -0.055 0.000 1.398 220 c CA 1.102 57.339 56.329 -0.154 0.000 1.774 220 c CB -1.291 41.043 42.510 -0.294 0.000 1.888 220 c HN 0.818 nan 8.230 nan 0.000 0.519 221 S N 0.349 116.034 115.700 -0.026 0.000 2.348 221 S HA -0.082 4.388 4.470 0.001 0.000 0.219 221 S C 2.036 176.634 174.600 -0.003 0.000 1.033 221 S CA 1.752 59.950 58.200 -0.002 0.000 0.974 221 S CB -0.116 63.085 63.200 0.003 0.000 0.868 221 S HN 0.597 nan 8.310 nan 0.000 0.459 222 S N 0.104 115.798 115.700 -0.010 0.000 2.501 222 S HA 0.456 4.927 4.470 0.001 0.000 0.220 222 S C 0.733 175.327 174.600 -0.010 0.000 0.997 222 S CA 0.475 58.671 58.200 -0.007 0.000 0.919 222 S CB 0.169 63.365 63.200 -0.006 0.000 0.778 222 S HN 0.990 nan 8.310 nan 0.000 0.523 223 G N -0.377 108.410 108.800 -0.022 0.000 2.629 223 G HA2 0.373 4.334 3.960 0.001 0.000 0.686 223 G HA3 0.373 4.334 3.960 0.001 0.000 0.686 223 G C -0.387 174.495 174.900 -0.029 0.000 1.232 223 G CA -0.707 44.378 45.100 -0.025 0.000 0.803 223 G HN 0.764 nan 8.290 nan 0.000 0.638 224 G N -1.325 107.455 108.800 -0.034 0.000 2.554 224 G HA2 0.886 4.847 3.960 0.001 0.000 0.306 224 G HA3 0.886 4.847 3.960 0.001 0.000 0.306 224 G C -0.949 173.923 174.900 -0.045 0.000 1.320 224 G CA 0.593 45.674 45.100 -0.032 0.000 0.800 224 G HN 1.337 nan 8.290 nan 0.000 0.481 225 T N 0.821 115.339 114.554 -0.060 0.000 2.812 225 T HA 0.693 5.043 4.350 0.001 0.000 0.282 225 T C -0.646 173.949 174.700 -0.175 0.000 0.990 225 T CA -0.207 61.809 62.100 -0.141 0.000 0.960 225 T CB 1.629 70.403 68.868 -0.156 0.000 0.948 225 T HN 0.519 nan 8.240 nan 0.000 0.438 226 T N 3.262 117.682 114.554 -0.225 0.000 2.841 226 T HA 0.633 4.984 4.350 0.001 0.000 0.283 226 T C -0.884 173.591 174.700 -0.375 0.000 1.000 226 T CA -0.474 61.482 62.100 -0.239 0.000 0.977 226 T CB 0.598 69.346 68.868 -0.200 0.000 0.979 226 T HN 0.329 nan 8.240 nan 0.000 0.446 227 F N 2.207 122.040 119.950 -0.195 0.000 2.450 227 F HA 0.724 5.252 4.527 0.001 0.000 0.332 227 F C -0.354 175.284 175.800 -0.270 0.000 1.093 227 F CA -0.950 57.022 58.000 -0.046 0.000 1.003 227 F CB 1.111 40.111 39.000 0.000 0.000 1.151 227 F HN 0.436 nan 8.300 nan 0.000 0.474 228 F N 0.310 120.421 119.950 0.268 0.000 2.577 228 F HA 0.415 4.942 4.527 0.001 0.000 0.318 228 F C -0.280 175.655 175.800 0.225 0.000 1.065 228 F CA -1.199 56.934 58.000 0.221 0.000 0.929 228 F CB 1.776 40.872 39.000 0.160 0.000 1.237 228 F HN 0.282 nan 8.300 nan 0.000 0.468 229 Q N 3.878 123.922 119.800 0.407 0.000 2.288 229 Q HA 0.396 4.737 4.340 0.001 0.000 0.258 229 Q C -2.735 173.449 176.000 0.306 0.000 0.957 229 Q CA -1.818 54.189 55.803 0.339 0.000 0.919 229 Q CB 1.280 30.230 28.738 0.353 0.000 1.185 229 Q HN 0.137 nan 8.270 nan 0.000 0.408 230 P HA -0.104 nan 4.420 nan 0.000 0.263 230 P C 0.119 177.492 177.300 0.122 0.000 1.195 230 P CA 0.098 63.294 63.100 0.159 0.000 0.762 230 P CB 0.962 32.731 31.700 0.115 0.000 0.799 231 V N 3.916 123.891 119.914 0.101 0.000 2.626 231 V HA -0.197 3.923 4.120 0.001 0.000 0.252 231 V C 1.982 178.038 176.094 -0.063 0.000 1.067 231 V CA 2.799 65.127 62.300 0.046 0.000 1.081 231 V CB -1.280 30.574 31.823 0.051 0.000 0.686 231 V HN 0.684 nan 8.190 nan 0.000 0.468 232 T N -2.591 111.928 114.554 -0.057 0.000 2.759 232 T HA -0.240 4.110 4.350 0.001 0.000 0.269 232 T C 1.751 176.375 174.700 -0.127 0.000 1.042 232 T CA 1.659 63.707 62.100 -0.087 0.000 1.140 232 T CB -0.475 68.360 68.868 -0.055 0.000 0.864 232 T HN 0.566 nan 8.240 nan 0.000 0.455 233 E N 1.677 121.805 120.200 -0.120 0.000 2.150 233 E HA 0.042 4.393 4.350 0.001 0.000 0.193 233 E C 1.970 178.284 176.600 -0.477 0.000 0.985 233 E CA 0.941 57.235 56.400 -0.177 0.000 0.814 233 E CB -0.267 29.419 29.700 -0.023 0.000 0.752 233 E HN 0.687 nan 8.360 nan 0.000 0.466 234 A N 0.924 123.372 122.820 -0.620 0.000 2.416 234 A HA 0.083 4.404 4.320 0.001 0.000 0.252 234 A C 1.525 178.787 177.584 -0.537 0.000 1.353 234 A CA 0.676 52.114 52.037 -0.997 0.000 0.996 234 A CB -0.478 18.105 19.000 -0.694 0.000 0.961 234 A HN 0.134 nan 8.150 nan 0.000 0.523 235 S N -0.628 114.949 115.700 -0.204 0.000 2.860 235 S HA -0.452 4.019 4.470 0.001 0.000 0.369 235 S C 2.028 176.508 174.600 -0.201 0.000 1.562 235 S CA 2.666 60.769 58.200 -0.161 0.000 1.078 235 S CB -0.873 62.253 63.200 -0.123 0.000 0.994 235 S HN 1.483 nan 8.310 nan 0.000 0.469 236 A N -0.793 121.816 122.820 -0.353 0.000 1.908 236 A HA -0.068 4.253 4.320 0.001 0.000 0.218 236 A C 1.718 179.108 177.584 -0.324 0.000 1.181 236 A CA 2.027 53.820 52.037 -0.407 0.000 0.627 236 A CB -0.707 17.883 19.000 -0.684 0.000 0.818 236 A HN 0.771 nan 8.150 nan 0.000 0.445 237 Y N -1.103 119.105 120.300 -0.153 0.000 2.462 237 Y HA 0.381 4.932 4.550 0.002 0.000 0.261 237 Y C 1.754 177.554 175.900 -0.167 0.000 1.146 237 Y CA -0.466 57.530 58.100 -0.173 0.000 1.283 237 Y CB -0.557 37.748 38.460 -0.259 0.000 1.090 237 Y HN 0.431 nan 8.280 nan 0.000 0.526 238 G N 1.126 109.916 108.800 -0.016 0.000 2.272 238 G HA2 -0.153 3.808 3.960 0.001 0.000 0.280 238 G HA3 -0.153 3.808 3.960 0.001 0.000 0.280 238 G C -0.078 174.804 174.900 -0.030 0.000 1.067 238 G CA 0.352 45.436 45.100 -0.026 0.000 0.902 238 G HN 0.463 nan 8.290 nan 0.000 0.500 239 V N -3.248 116.646 119.914 -0.034 0.000 3.126 239 V HA 1.025 5.146 4.120 0.001 0.000 0.314 239 V C 0.150 176.242 176.094 -0.004 0.000 1.138 239 V CA -0.188 62.101 62.300 -0.019 0.000 1.034 239 V CB 2.084 33.886 31.823 -0.034 0.000 1.075 239 V HN 1.477 nan 8.190 nan 0.000 0.442 240 S N 0.076 115.796 115.700 0.033 0.000 2.588 240 S HA 0.818 5.288 4.470 0.001 0.000 0.275 240 S C -0.360 174.298 174.600 0.095 0.000 1.130 240 S CA -0.286 57.932 58.200 0.030 0.000 0.855 240 S CB 1.245 64.460 63.200 0.025 0.000 1.116 240 S HN 2.138 nan 8.310 nan 0.000 0.472 241 V N 0.120 120.042 119.914 0.014 0.000 3.185 241 V HA 0.765 4.886 4.120 0.001 0.000 0.305 241 V C -0.424 175.730 176.094 0.099 0.000 1.090 241 V CA -0.290 61.995 62.300 -0.025 0.000 1.107 241 V CB -0.380 31.329 31.823 -0.189 0.000 1.061 241 V HN 1.242 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.325 120.300 0.041 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 242 Y CB 0.000 38.507 38.460 0.079 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758