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 1wnu_1_B DATA FIRST_RESID 2 DATA SEQUENCE YSIEVRTHSA LHVVKGAVVK VLGSEAKWTY STYVKGNKGV LIVKFDRKPS DATA SEQUENCE DEEIREIERL ANEKVKENAP IKIYELPREE AEKXFGEDXY DLFPVPEDVR DATA SEQUENCE ILKVVVIEDW NVNACNKEHT KTTGEIGPIK IRKVRFRKSK GLLEIHFELL DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.916 175.900 0.026 0.000 1.272 2 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 2 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 3 S N 2.284 118.101 115.700 0.195 0.000 2.566 3 S HA 0.078 4.548 4.470 -0.000 0.000 0.280 3 S C 1.266 175.938 174.600 0.120 0.000 1.343 3 S CA -0.222 58.050 58.200 0.120 0.000 1.036 3 S CB 0.317 63.574 63.200 0.095 0.000 0.866 3 S HN 0.766 nan 8.310 nan 0.000 0.526 4 I N 2.918 123.540 120.570 0.087 0.000 2.286 4 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 4 I C 2.016 178.182 176.117 0.081 0.000 1.115 4 I CA 1.847 63.194 61.300 0.079 0.000 1.392 4 I CB -0.623 37.414 38.000 0.062 0.000 1.065 4 I HN 0.823 nan 8.210 nan 0.000 0.418 5 E N 0.075 120.321 120.200 0.076 0.000 2.107 5 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 5 E C 2.182 178.838 176.600 0.093 0.000 0.982 5 E CA 1.170 57.617 56.400 0.077 0.000 0.809 5 E CB 0.020 29.756 29.700 0.060 0.000 0.756 5 E HN 0.392 nan 8.360 nan 0.000 0.459 6 V N 1.357 121.325 119.914 0.090 0.000 2.490 6 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 6 V C 2.190 178.322 176.094 0.063 0.000 1.061 6 V CA 1.700 64.049 62.300 0.082 0.000 1.064 6 V CB -0.545 31.355 31.823 0.128 0.000 0.670 6 V HN 0.155 nan 8.190 nan 0.000 0.461 7 R N 0.038 120.578 120.500 0.066 0.000 2.062 7 R HA -0.097 4.242 4.340 -0.000 0.000 0.231 7 R C 2.519 178.863 176.300 0.073 0.000 1.136 7 R CA 1.927 58.050 56.100 0.039 0.000 0.948 7 R CB -0.903 29.433 30.300 0.059 0.000 0.845 7 R HN 0.445 nan 8.270 nan 0.000 0.430 8 T N -0.185 114.437 114.554 0.113 0.000 2.759 8 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 8 T C 1.595 176.397 174.700 0.169 0.000 1.042 8 T CA 1.867 64.070 62.100 0.171 0.000 1.140 8 T CB -0.379 68.571 68.868 0.137 0.000 0.864 8 T HN 0.431 nan 8.240 nan 0.000 0.455 9 H N 1.085 120.177 119.070 0.037 0.000 2.353 9 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 9 H C 2.285 177.593 175.328 -0.033 0.000 1.090 9 H CA 1.750 57.787 56.048 -0.018 0.000 1.327 9 H CB -0.209 29.496 29.762 -0.095 0.000 1.383 9 H HN 0.195 nan 8.280 nan 0.000 0.508 10 S N 0.172 115.874 115.700 0.003 0.000 2.382 10 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 10 S C 2.402 177.004 174.600 0.003 0.000 1.027 10 S CA 0.747 58.951 58.200 0.007 0.000 0.991 10 S CB -0.514 62.677 63.200 -0.015 0.000 0.823 10 S HN 0.672 nan 8.310 nan 0.000 0.469 11 A N 1.759 124.570 122.820 -0.015 0.000 1.940 11 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 11 A C 2.075 179.547 177.584 -0.187 0.000 1.176 11 A CA 1.090 53.069 52.037 -0.096 0.000 0.631 11 A CB -0.793 18.169 19.000 -0.062 0.000 0.814 11 A HN 0.447 nan 8.150 nan 0.000 0.446 12 L N -1.158 120.003 121.223 -0.103 0.000 1.997 12 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 12 L C 2.707 179.448 176.870 -0.215 0.000 1.074 12 L CA 1.851 56.600 54.840 -0.152 0.000 0.763 12 L CB -0.821 41.034 42.059 -0.340 0.000 0.890 12 L HN 0.534 nan 8.230 nan 0.000 0.434 13 H N -1.213 117.793 119.070 -0.106 0.000 2.387 13 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 13 H C 2.336 177.720 175.328 0.093 0.000 1.090 13 H CA 1.677 57.720 56.048 -0.009 0.000 1.332 13 H CB -0.078 29.707 29.762 0.037 0.000 1.386 13 H HN 0.208 nan 8.280 nan 0.000 0.516 14 V N 0.400 120.429 119.914 0.192 0.000 2.323 14 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 14 V C 2.774 179.035 176.094 0.279 0.000 1.041 14 V CA 1.040 63.525 62.300 0.309 0.000 1.025 14 V CB -0.520 31.334 31.823 0.051 0.000 0.656 14 V HN 0.157 nan 8.190 nan 0.000 0.451 15 V N 0.246 120.126 119.914 -0.056 0.000 2.343 15 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 15 V C 2.498 178.521 176.094 -0.118 0.000 1.051 15 V CA 2.314 64.520 62.300 -0.157 0.000 1.036 15 V CB -0.689 30.875 31.823 -0.432 0.000 0.654 15 V HN 0.541 nan 8.190 nan 0.000 0.451 16 K N 1.182 121.512 120.400 -0.117 0.000 2.063 16 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 16 K C 2.055 178.467 176.600 -0.313 0.000 1.048 16 K CA 1.962 58.147 56.287 -0.170 0.000 0.928 16 K CB -1.150 31.267 32.500 -0.139 0.000 0.713 16 K HN 0.394 nan 8.250 nan 0.000 0.442 17 G N -0.155 108.385 108.800 -0.434 0.000 2.440 17 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 17 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 17 G C 1.646 175.794 174.900 -1.254 0.000 1.154 17 G CA 1.089 45.465 45.100 -1.206 0.000 0.767 17 G HN 0.467 nan 8.290 nan 0.000 0.552 18 A N 0.045 122.482 122.820 -0.639 0.000 1.933 18 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 18 A C 2.603 180.005 177.584 -0.304 0.000 1.175 18 A CA 1.783 53.629 52.037 -0.319 0.000 0.628 18 A CB -0.587 18.450 19.000 0.062 0.000 0.814 18 A HN 0.261 nan 8.150 nan 0.000 0.444 19 V N -0.512 119.234 119.914 -0.282 0.000 2.343 19 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 19 V C 2.537 178.448 176.094 -0.305 0.000 1.051 19 V CA 2.009 64.151 62.300 -0.262 0.000 1.036 19 V CB -0.623 31.059 31.823 -0.235 0.000 0.654 19 V HN 0.373 nan 8.190 nan 0.000 0.451 20 V N -0.593 119.109 119.914 -0.353 0.000 2.548 20 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 20 V C 2.559 178.477 176.094 -0.294 0.000 1.055 20 V CA 1.442 63.549 62.300 -0.322 0.000 1.065 20 V CB -0.584 31.030 31.823 -0.348 0.000 0.681 20 V HN 0.456 nan 8.190 nan 0.000 0.462 21 K N -0.109 120.071 120.400 -0.366 0.000 2.057 21 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 21 K C 2.062 178.562 176.600 -0.168 0.000 1.049 21 K CA 1.137 57.260 56.287 -0.273 0.000 0.931 21 K CB -0.505 31.801 32.500 -0.322 0.000 0.714 21 K HN 0.394 nan 8.250 nan 0.000 0.440 22 V N 1.217 121.030 119.914 -0.168 0.000 2.379 22 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 22 V C 2.211 178.239 176.094 -0.109 0.000 1.035 22 V CA 1.156 63.388 62.300 -0.114 0.000 1.035 22 V CB -0.201 31.560 31.823 -0.104 0.000 0.673 22 V HN 0.157 nan 8.190 nan 0.000 0.457 23 L N -0.420 120.703 121.223 -0.167 0.000 2.477 23 L HA 0.454 4.794 4.340 -0.000 0.000 0.220 23 L C 1.125 177.963 176.870 -0.053 0.000 1.106 23 L CA 0.736 55.484 54.840 -0.153 0.000 0.851 23 L CB -0.401 41.384 42.059 -0.456 0.000 0.994 23 L HN 0.539 nan 8.230 nan 0.000 0.462 24 G N 0.033 108.777 108.800 -0.093 0.000 2.655 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.680 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.680 24 G C 0.564 175.423 174.900 -0.069 0.000 1.302 24 G CA -0.134 44.934 45.100 -0.053 0.000 0.872 24 G HN 0.164 nan 8.290 nan 0.000 0.540 25 S N -0.797 114.870 115.700 -0.055 0.000 2.469 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.238 25 S C 1.545 176.127 174.600 -0.030 0.000 0.998 25 S CA 1.904 60.054 58.200 -0.083 0.000 0.957 25 S CB -0.016 63.149 63.200 -0.058 0.000 0.764 25 S HN 0.631 nan 8.310 nan 0.000 0.514 26 E N 1.767 122.017 120.200 0.083 0.000 2.347 26 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 26 E C 1.463 178.232 176.600 0.282 0.000 1.008 26 E CA 0.867 57.385 56.400 0.196 0.000 0.852 26 E CB -0.386 29.449 29.700 0.224 0.000 0.783 26 E HN 0.742 nan 8.360 nan 0.000 0.505 27 A N 1.416 124.319 122.820 0.138 0.000 2.500 27 A HA 0.046 4.366 4.320 -0.000 0.000 0.267 27 A C 1.665 179.181 177.584 -0.113 0.000 1.290 27 A CA -0.207 51.838 52.037 0.013 0.000 0.928 27 A CB -0.221 18.553 19.000 -0.377 0.000 1.066 27 A HN 0.136 nan 8.150 nan 0.000 0.516 28 K N -1.012 119.260 120.400 -0.213 0.000 2.432 28 K HA -0.039 4.280 4.320 -0.000 0.000 0.196 28 K C -0.526 175.750 176.600 -0.540 0.000 1.038 28 K CA 0.002 56.011 56.287 -0.463 0.000 0.986 28 K CB -0.066 32.022 32.500 -0.687 0.000 0.782 28 K HN 0.524 nan 8.250 nan 0.000 0.485 29 W N 2.341 123.652 121.300 0.018 0.000 2.335 29 W HA 0.263 4.922 4.660 -0.000 0.000 0.307 29 W C -0.490 176.051 176.519 0.036 0.000 1.117 29 W CA -0.955 56.403 57.345 0.021 0.000 1.228 29 W CB 1.468 30.938 29.460 0.015 0.000 1.240 29 W HN -0.231 nan 8.180 nan 0.000 0.468 30 T N 3.252 117.970 114.554 0.273 0.000 2.817 30 T HA -0.010 4.340 4.350 -0.000 0.000 0.293 30 T C 0.212 175.043 174.700 0.218 0.000 0.964 30 T CA -0.130 62.084 62.100 0.190 0.000 1.085 30 T CB 0.911 69.846 68.868 0.112 0.000 0.921 30 T HN 0.488 nan 8.240 nan 0.000 0.502 31 Y N 2.971 123.332 120.300 0.101 0.000 2.396 31 Y HA 0.255 4.805 4.550 0.000 0.000 0.292 31 Y C 0.919 176.897 175.900 0.132 0.000 1.128 31 Y CA 0.694 58.854 58.100 0.100 0.000 1.194 31 Y CB 0.561 39.087 38.460 0.111 0.000 1.124 31 Y HN 0.748 nan 8.280 nan 0.000 0.543 32 S N -1.431 114.329 115.700 0.100 0.000 2.615 32 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 32 S C -0.957 173.670 174.600 0.044 0.000 1.146 32 S CA -0.760 57.412 58.200 -0.045 0.000 0.818 32 S CB 1.929 65.071 63.200 -0.097 0.000 1.111 32 S HN 0.002 nan 8.310 nan 0.000 0.465 33 T N 1.481 115.925 114.554 -0.183 0.000 2.933 33 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 33 T C -2.153 172.336 174.700 -0.352 0.000 1.092 33 T CA -0.337 61.708 62.100 -0.091 0.000 1.008 33 T CB 0.943 69.766 68.868 -0.075 0.000 1.102 33 T HN 0.567 nan 8.240 nan 0.000 0.469 34 Y N 0.500 120.780 120.300 -0.033 0.000 2.470 34 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 34 Y C -0.597 175.268 175.900 -0.058 0.000 1.021 34 Y CA -1.069 57.013 58.100 -0.031 0.000 1.025 34 Y CB 1.795 40.234 38.460 -0.035 0.000 1.266 34 Y HN 0.319 nan 8.280 nan 0.000 0.448 35 V N 3.021 122.997 119.914 0.103 0.000 2.623 35 V HA 0.580 4.699 4.120 -0.000 0.000 0.304 35 V C -1.084 175.040 176.094 0.050 0.000 1.054 35 V CA -0.948 61.382 62.300 0.050 0.000 0.882 35 V CB 2.078 33.948 31.823 0.079 0.000 1.002 35 V HN 0.564 nan 8.190 nan 0.000 0.424 36 K N 3.320 123.735 120.400 0.024 0.000 2.668 36 K HA 0.705 5.024 4.320 -0.000 0.000 0.246 36 K C 0.363 176.974 176.600 0.018 0.000 0.976 36 K CA 0.675 56.978 56.287 0.027 0.000 0.902 36 K CB 1.119 33.636 32.500 0.028 0.000 1.172 36 K HN 1.089 nan 8.250 nan 0.000 0.452 37 G N 3.881 112.698 108.800 0.028 0.000 2.565 37 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.295 37 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.295 37 G C 0.377 175.299 174.900 0.036 0.000 1.165 37 G CA 0.463 45.581 45.100 0.031 0.000 0.977 37 G HN 0.770 nan 8.290 nan 0.000 0.546 38 N N 1.420 120.138 118.700 0.031 0.000 2.280 38 N HA 0.092 4.832 4.740 -0.000 0.000 0.192 38 N C 0.207 175.731 175.510 0.023 0.000 1.109 38 N CA 0.594 53.670 53.050 0.044 0.000 0.855 38 N CB 0.280 38.795 38.487 0.048 0.000 0.974 38 N HN 0.596 nan 8.380 nan 0.000 0.482 39 K N 0.590 120.975 120.400 -0.025 0.000 2.138 39 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 39 K C -0.038 176.416 176.600 -0.244 0.000 0.965 39 K CA -0.606 55.613 56.287 -0.113 0.000 0.868 39 K CB 2.125 34.583 32.500 -0.070 0.000 1.083 39 K HN 0.179 nan 8.250 nan 0.000 0.443 40 G N 0.210 108.631 108.800 -0.631 0.000 2.682 40 G HA2 0.534 4.493 3.960 -0.000 0.000 0.300 40 G HA3 0.534 4.493 3.960 -0.000 0.000 0.300 40 G C -1.418 172.895 174.900 -0.979 0.000 1.391 40 G CA -0.513 44.051 45.100 -0.893 0.000 0.990 40 G HN 0.235 nan 8.290 nan 0.000 0.501 41 V N 2.030 121.685 119.914 -0.432 0.000 2.443 41 V HA 0.507 4.627 4.120 -0.000 0.000 0.293 41 V C -0.755 175.312 176.094 -0.046 0.000 1.021 41 V CA -0.752 61.353 62.300 -0.324 0.000 0.848 41 V CB 1.391 33.032 31.823 -0.303 0.000 0.998 41 V HN 0.719 nan 8.190 nan 0.000 0.424 42 L N 6.909 128.134 121.223 0.005 0.000 2.298 42 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 42 L C -0.643 176.271 176.870 0.074 0.000 1.013 42 L CA 0.156 55.055 54.840 0.100 0.000 0.824 42 L CB 0.989 43.138 42.059 0.151 0.000 1.221 42 L HN 0.563 nan 8.230 nan 0.000 0.418 43 I N 5.987 126.645 120.570 0.147 0.000 2.339 43 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 43 I C -0.509 175.731 176.117 0.205 0.000 0.994 43 I CA -0.669 60.740 61.300 0.181 0.000 1.191 43 I CB 1.773 39.955 38.000 0.303 0.000 1.343 43 I HN 0.384 nan 8.210 nan 0.000 0.458 44 V N 7.036 127.042 119.914 0.155 0.000 2.919 44 V HA 0.374 4.494 4.120 -0.000 0.000 0.316 44 V C -0.183 176.033 176.094 0.203 0.000 1.077 44 V CA -0.787 61.609 62.300 0.160 0.000 0.977 44 V CB 2.339 34.199 31.823 0.061 0.000 1.039 44 V HN 0.728 nan 8.190 nan 0.000 0.441 45 K N 4.482 125.026 120.400 0.240 0.000 2.339 45 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 45 K C -1.401 175.428 176.600 0.382 0.000 1.050 45 K CA 0.033 56.468 56.287 0.246 0.000 0.956 45 K CB 0.414 33.052 32.500 0.229 0.000 0.990 45 K HN 0.622 nan 8.250 nan 0.000 0.475 46 F N 2.008 122.054 119.950 0.159 0.000 2.745 46 F HA 0.139 4.666 4.527 -0.000 0.000 0.316 46 F C -0.367 175.598 175.800 0.274 0.000 1.155 46 F CA -0.721 57.384 58.000 0.175 0.000 0.937 46 F CB 1.675 40.768 39.000 0.156 0.000 1.361 46 F HN 0.682 nan 8.300 nan 0.000 0.472 47 D N -0.180 119.842 120.400 -0.630 0.000 2.474 47 D HA 0.166 4.805 4.640 -0.000 0.000 0.213 47 D C -0.185 175.745 176.300 -0.617 0.000 1.120 47 D CA -0.057 53.742 54.000 -0.335 0.000 0.836 47 D CB 0.366 40.953 40.800 -0.356 0.000 1.019 47 D HN 0.518 nan 8.370 nan 0.000 0.507 48 R N -1.338 118.483 120.500 -1.131 0.000 2.795 48 R HA 0.532 4.871 4.340 -0.000 0.000 0.268 48 R C -1.451 174.188 176.300 -1.101 0.000 1.041 48 R CA -1.090 54.264 56.100 -1.242 0.000 0.927 48 R CB 0.752 30.706 30.300 -0.576 0.000 1.235 48 R HN -0.168 nan 8.270 nan 0.000 0.463 49 K N 1.970 121.917 120.400 -0.756 0.000 2.284 49 K HA 0.330 4.650 4.320 -0.000 0.000 0.287 49 K C -2.311 174.252 176.600 -0.062 0.000 1.081 49 K CA -1.816 54.328 56.287 -0.239 0.000 0.910 49 K CB 0.722 33.182 32.500 -0.066 0.000 1.088 49 K HN 0.346 nan 8.250 nan 0.000 0.478 50 P HA -0.060 nan 4.420 nan 0.000 0.267 50 P C -0.763 176.547 177.300 0.016 0.000 1.201 50 P CA -0.068 63.054 63.100 0.037 0.000 0.775 50 P CB 0.570 32.276 31.700 0.011 0.000 0.854 51 S N 0.683 116.389 115.700 0.010 0.000 2.614 51 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 51 S C 0.794 175.400 174.600 0.011 0.000 1.303 51 S CA -0.324 57.880 58.200 0.007 0.000 1.000 51 S CB 0.501 63.703 63.200 0.003 0.000 0.935 51 S HN 0.303 nan 8.310 nan 0.000 0.551 52 D N 0.684 121.091 120.400 0.012 0.000 2.182 52 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 52 D C 1.764 178.070 176.300 0.011 0.000 0.986 52 D CA 1.135 55.143 54.000 0.014 0.000 0.847 52 D CB -0.101 40.708 40.800 0.014 0.000 0.942 52 D HN 0.601 nan 8.370 nan 0.000 0.467 53 E N 0.605 120.809 120.200 0.007 0.000 2.107 53 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 53 E C 1.931 178.531 176.600 0.001 0.000 0.982 53 E CA 0.518 56.921 56.400 0.004 0.000 0.809 53 E CB -0.021 29.681 29.700 0.003 0.000 0.756 53 E HN 0.524 nan 8.360 nan 0.000 0.459 54 E N 0.457 120.656 120.200 -0.002 0.000 2.106 54 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 54 E C 2.082 178.672 176.600 -0.015 0.000 0.984 54 E CA 0.460 56.852 56.400 -0.013 0.000 0.806 54 E CB 0.031 29.721 29.700 -0.016 0.000 0.750 54 E HN 0.172 nan 8.360 nan 0.000 0.458 55 I N 1.403 121.970 120.570 -0.004 0.000 2.226 55 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 55 I C 2.324 178.445 176.117 0.007 0.000 1.100 55 I CA 1.373 62.675 61.300 0.003 0.000 1.374 55 I CB -0.993 37.020 38.000 0.021 0.000 1.057 55 I HN 0.117 nan 8.210 nan 0.000 0.413 56 R N 0.320 120.825 120.500 0.009 0.000 2.105 56 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 56 R C 2.122 178.427 176.300 0.008 0.000 1.135 56 R CA 0.966 57.072 56.100 0.010 0.000 0.967 56 R CB -0.253 30.053 30.300 0.010 0.000 0.861 56 R HN 0.412 nan 8.270 nan 0.000 0.442 57 E N 0.987 121.189 120.200 0.002 0.000 2.072 57 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 57 E C 2.096 178.699 176.600 0.006 0.000 0.985 57 E CA 0.853 57.255 56.400 0.004 0.000 0.801 57 E CB -0.069 29.629 29.700 -0.003 0.000 0.750 57 E HN 0.311 nan 8.360 nan 0.000 0.452 58 I N 0.899 121.462 120.570 -0.011 0.000 2.163 58 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 58 I C 2.643 178.762 176.117 0.003 0.000 1.085 58 I CA 1.397 62.685 61.300 -0.020 0.000 1.347 58 I CB -0.314 37.658 38.000 -0.045 0.000 1.044 58 I HN 0.165 nan 8.210 nan 0.000 0.408 59 E N 1.302 121.504 120.200 0.004 0.000 2.017 59 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 59 E C 2.402 179.008 176.600 0.011 0.000 0.997 59 E CA 1.434 57.837 56.400 0.005 0.000 0.804 59 E CB -0.104 29.605 29.700 0.014 0.000 0.757 59 E HN 0.249 nan 8.360 nan 0.000 0.448 60 R N 0.052 120.562 120.500 0.016 0.000 2.122 60 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 60 R C 2.446 178.763 176.300 0.029 0.000 1.129 60 R CA 1.881 57.991 56.100 0.016 0.000 0.925 60 R CB -0.624 29.686 30.300 0.017 0.000 0.850 60 R HN 0.257 nan 8.270 nan 0.000 0.431 61 L N 0.845 122.107 121.223 0.064 0.000 2.051 61 L HA -0.200 4.140 4.340 -0.000 0.000 0.214 61 L C 2.519 179.487 176.870 0.164 0.000 1.076 61 L CA 2.244 57.169 54.840 0.142 0.000 0.758 61 L CB -0.963 41.215 42.059 0.199 0.000 0.890 61 L HN 0.443 nan 8.230 nan 0.000 0.433 62 A N -1.197 121.703 122.820 0.133 0.000 1.930 62 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 62 A C 2.126 179.694 177.584 -0.028 0.000 1.175 62 A CA 1.727 53.822 52.037 0.097 0.000 0.627 62 A CB -0.538 18.471 19.000 0.014 0.000 0.815 62 A HN 0.549 nan 8.150 nan 0.000 0.443 63 N N -0.356 118.326 118.700 -0.031 0.000 2.354 63 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 63 N C 1.377 176.842 175.510 -0.075 0.000 1.021 63 N CA 0.921 53.940 53.050 -0.052 0.000 0.887 63 N CB -0.134 38.336 38.487 -0.029 0.000 0.974 63 N HN 0.429 nan 8.380 nan 0.000 0.437 64 E N 1.038 121.194 120.200 -0.073 0.000 2.152 64 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 64 E C 1.774 178.263 176.600 -0.186 0.000 0.983 64 E CA 0.739 57.080 56.400 -0.098 0.000 0.818 64 E CB -0.037 29.625 29.700 -0.064 0.000 0.758 64 E HN 0.180 nan 8.360 nan 0.000 0.467 65 K N 1.059 121.283 120.400 -0.295 0.000 2.211 65 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 65 K C 1.873 178.278 176.600 -0.324 0.000 1.050 65 K CA 0.565 56.553 56.287 -0.498 0.000 0.945 65 K CB -0.231 31.699 32.500 -0.950 0.000 0.732 65 K HN -0.080 nan 8.250 nan 0.000 0.451 66 V N 1.048 120.834 119.914 -0.213 0.000 2.307 66 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 66 V C 1.939 177.962 176.094 -0.119 0.000 1.045 66 V CA 1.933 64.145 62.300 -0.147 0.000 1.024 66 V CB -0.341 31.422 31.823 -0.100 0.000 0.651 66 V HN 0.330 nan 8.190 nan 0.000 0.449 67 K N -0.091 120.244 120.400 -0.107 0.000 2.211 67 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 67 K C 2.071 178.618 176.600 -0.088 0.000 1.050 67 K CA 1.128 57.367 56.287 -0.081 0.000 0.945 67 K CB -0.105 32.356 32.500 -0.065 0.000 0.732 67 K HN 0.505 nan 8.250 nan 0.000 0.451 68 E N 1.700 121.826 120.200 -0.123 0.000 2.418 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 68 E C -0.218 176.319 176.600 -0.105 0.000 1.026 68 E CA 0.114 56.443 56.400 -0.119 0.000 0.862 68 E CB -0.168 29.433 29.700 -0.166 0.000 0.799 68 E HN 0.241 nan 8.360 nan 0.000 0.518 69 N N -0.150 118.486 118.700 -0.107 0.000 2.705 69 N HA -0.232 4.508 4.740 -0.000 0.000 0.255 69 N C -0.776 174.682 175.510 -0.086 0.000 1.008 69 N CA -0.019 52.980 53.050 -0.085 0.000 0.742 69 N CB -0.600 37.855 38.487 -0.054 0.000 0.906 69 N HN 0.284 nan 8.380 nan 0.000 0.541 70 A N 1.244 123.991 122.820 -0.121 0.000 2.407 70 A HA 0.449 4.768 4.320 -0.000 0.000 0.248 70 A C -2.011 175.525 177.584 -0.080 0.000 1.082 70 A CA -0.869 51.102 52.037 -0.109 0.000 0.785 70 A CB 0.458 19.360 19.000 -0.163 0.000 1.020 70 A HN 0.327 nan 8.150 nan 0.000 0.489 71 P HA 0.296 nan 4.420 nan 0.000 0.279 71 P C -0.815 176.469 177.300 -0.027 0.000 1.239 71 P CA 0.001 63.082 63.100 -0.032 0.000 0.789 71 P CB 0.803 32.495 31.700 -0.014 0.000 0.933 72 I N 3.093 123.645 120.570 -0.030 0.000 2.316 72 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 72 I C 1.012 177.110 176.117 -0.030 0.000 1.107 72 I CA -0.482 60.800 61.300 -0.031 0.000 1.219 72 I CB 0.036 38.018 38.000 -0.029 0.000 1.455 72 I HN 0.104 nan 8.210 nan 0.000 0.498 73 K N 6.004 126.410 120.400 0.011 0.000 2.295 73 K HA 0.443 4.763 4.320 -0.000 0.000 0.270 73 K C -0.278 176.333 176.600 0.018 0.000 1.011 73 K CA -0.070 56.230 56.287 0.023 0.000 0.953 73 K CB 1.438 34.047 32.500 0.181 0.000 0.956 73 K HN 0.502 nan 8.250 nan 0.000 0.477 74 I N 3.923 124.446 120.570 -0.077 0.000 2.537 74 I HA 0.152 4.322 4.170 -0.000 0.000 0.276 74 I C -0.962 175.127 176.117 -0.048 0.000 1.063 74 I CA -0.805 60.459 61.300 -0.060 0.000 1.144 74 I CB 0.354 38.276 38.000 -0.130 0.000 1.252 74 I HN 0.405 nan 8.210 nan 0.000 0.480 75 Y N 3.410 123.687 120.300 -0.038 0.000 2.304 75 Y HA 0.335 4.885 4.550 -0.000 0.000 0.327 75 Y C 0.612 176.530 175.900 0.031 0.000 1.209 75 Y CA -0.688 57.434 58.100 0.037 0.000 1.299 75 Y CB 0.794 39.349 38.460 0.158 0.000 1.249 75 Y HN 0.456 nan 8.280 nan 0.000 0.519 76 E N 3.758 124.063 120.200 0.174 0.000 2.267 76 E HA 0.500 4.850 4.350 -0.000 0.000 0.248 76 E C -1.990 174.687 176.600 0.128 0.000 0.899 76 E CA -0.722 55.748 56.400 0.116 0.000 0.764 76 E CB 0.256 29.989 29.700 0.056 0.000 1.227 76 E HN 0.494 nan 8.360 nan 0.000 0.421 77 L N 1.706 123.018 121.223 0.148 0.000 2.283 77 L HA 0.773 5.113 4.340 -0.000 0.000 0.259 77 L C -2.691 174.239 176.870 0.100 0.000 1.027 77 L CA -3.142 51.771 54.840 0.123 0.000 0.828 77 L CB -0.365 41.779 42.059 0.142 0.000 1.380 77 L HN 0.257 nan 8.230 nan 0.000 0.425 78 P HA 0.210 nan 4.420 nan 0.000 0.271 78 P C 0.394 177.746 177.300 0.086 0.000 1.233 78 P CA -0.179 62.963 63.100 0.069 0.000 0.789 78 P CB 0.614 32.344 31.700 0.051 0.000 0.951 79 R N 1.562 122.118 120.500 0.093 0.000 2.115 79 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 79 R C 1.589 177.954 176.300 0.108 0.000 1.111 79 R CA 1.756 57.928 56.100 0.121 0.000 0.976 79 R CB -0.092 30.287 30.300 0.130 0.000 0.870 79 R HN 0.543 nan 8.270 nan 0.000 0.445 80 E N -0.297 119.949 120.200 0.076 0.000 2.208 80 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 80 E C 1.485 178.107 176.600 0.035 0.000 0.988 80 E CA 0.843 57.277 56.400 0.057 0.000 0.828 80 E CB -0.019 29.706 29.700 0.042 0.000 0.763 80 E HN 0.201 nan 8.360 nan 0.000 0.478 81 E N 0.699 120.918 120.200 0.032 0.000 2.122 81 E HA 0.113 4.463 4.350 -0.000 0.000 0.190 81 E C 2.061 178.643 176.600 -0.029 0.000 0.977 81 E CA 1.110 57.509 56.400 -0.002 0.000 0.820 81 E CB -0.275 29.428 29.700 0.006 0.000 0.770 81 E HN 0.353 nan 8.360 nan 0.000 0.462 82 A N 0.947 123.796 122.820 0.048 0.000 1.929 82 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 82 A C 2.119 179.747 177.584 0.073 0.000 1.176 82 A CA 1.567 53.678 52.037 0.124 0.000 0.628 82 A CB -0.374 18.772 19.000 0.244 0.000 0.816 82 A HN 0.170 nan 8.150 nan 0.000 0.444 83 E N 0.244 120.479 120.200 0.059 0.000 2.049 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 83 E C 0.919 177.523 176.600 0.007 0.000 1.007 83 E CA 1.197 57.628 56.400 0.051 0.000 0.809 83 E CB 0.018 29.772 29.700 0.090 0.000 0.749 83 E HN 0.286 nan 8.360 nan 0.000 0.450 87 G N 1.341 110.172 108.800 0.050 0.000 2.752 87 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.234 87 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.234 87 G C 0.594 175.511 174.900 0.028 0.000 1.367 87 G CA 0.209 45.332 45.100 0.038 0.000 0.879 87 G HN 0.324 nan 8.290 nan 0.000 0.563 88 E N 0.288 120.552 120.200 0.108 0.000 2.265 88 E HA -0.027 4.322 4.350 -0.000 0.000 0.196 88 E C 0.979 177.737 176.600 0.263 0.000 0.996 88 E CA 0.971 57.515 56.400 0.241 0.000 0.832 88 E CB -0.079 29.847 29.700 0.377 0.000 0.756 88 E HN 0.545 nan 8.360 nan 0.000 0.491 92 D N -0.108 120.584 120.400 0.487 0.000 2.621 92 D HA 0.380 5.020 4.640 -0.000 0.000 0.255 92 D C 0.772 177.184 176.300 0.187 0.000 1.122 92 D CA -0.595 53.628 54.000 0.372 0.000 1.096 92 D CB 1.344 42.268 40.800 0.206 0.000 1.282 92 D HN 0.448 nan 8.370 nan 0.000 0.619 93 L N -0.497 120.735 121.223 0.015 0.000 2.042 93 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 93 L C 0.453 176.960 176.870 -0.605 0.000 1.076 93 L CA 1.283 55.881 54.840 -0.404 0.000 0.749 93 L CB -0.054 41.706 42.059 -0.497 0.000 0.893 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 F N -0.022 119.917 119.950 -0.020 0.000 2.385 94 F HA 0.305 4.832 4.527 -0.000 0.000 0.360 94 F C -1.689 174.058 175.800 -0.088 0.000 1.122 94 F CA -2.358 55.601 58.000 -0.068 0.000 1.090 94 F CB 0.544 39.496 39.000 -0.080 0.000 1.150 94 F HN -0.159 nan 8.300 nan 0.000 0.472 95 P HA -0.068 nan 4.420 nan 0.000 0.266 95 P C -0.681 176.559 177.300 -0.101 0.000 1.193 95 P CA -0.167 62.839 63.100 -0.156 0.000 0.770 95 P CB 0.694 32.279 31.700 -0.192 0.000 0.836 96 V N 4.824 124.635 119.914 -0.173 0.000 2.508 96 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 96 V C -2.130 173.926 176.094 -0.063 0.000 1.041 96 V CA -1.841 60.428 62.300 -0.051 0.000 1.016 96 V CB -0.111 31.732 31.823 0.032 0.000 0.984 96 V HN 0.496 nan 8.190 nan 0.000 0.478 97 P HA -0.022 nan 4.420 nan 0.000 0.269 97 P C 0.458 177.747 177.300 -0.018 0.000 1.185 97 P CA 0.358 63.442 63.100 -0.027 0.000 0.769 97 P CB 0.385 32.075 31.700 -0.016 0.000 0.809 98 E N 1.139 121.329 120.200 -0.017 0.000 2.502 98 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 98 E C 0.465 177.070 176.600 0.008 0.000 1.062 98 E CA 0.604 57.002 56.400 -0.004 0.000 0.867 98 E CB -0.125 29.571 29.700 -0.006 0.000 0.888 98 E HN 0.453 nan 8.360 nan 0.000 0.510 99 D N 0.155 120.559 120.400 0.006 0.000 2.347 99 D HA -0.042 4.598 4.640 -0.000 0.000 0.213 99 D C 0.667 176.978 176.300 0.018 0.000 0.985 99 D CA 0.264 54.269 54.000 0.009 0.000 0.879 99 D CB 0.443 41.245 40.800 0.004 0.000 0.919 99 D HN -0.019 nan 8.370 nan 0.000 0.526 100 V N 1.847 121.775 119.914 0.025 0.000 2.334 100 V HA 0.261 4.380 4.120 -0.000 0.000 0.267 100 V C 1.223 177.346 176.094 0.049 0.000 1.040 100 V CA -0.576 61.746 62.300 0.037 0.000 0.866 100 V CB 1.398 33.248 31.823 0.044 0.000 1.019 100 V HN -0.102 nan 8.190 nan 0.000 0.468 101 R N 2.882 123.410 120.500 0.045 0.000 2.317 101 R HA 0.372 4.711 4.340 -0.000 0.000 0.208 101 R C -0.125 176.211 176.300 0.060 0.000 0.914 101 R CA 0.155 56.285 56.100 0.051 0.000 1.060 101 R CB 0.624 30.948 30.300 0.039 0.000 1.015 101 R HN 0.540 nan 8.270 nan 0.000 0.498 102 I N 1.575 122.182 120.570 0.062 0.000 2.478 102 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 102 I C -1.431 174.733 176.117 0.079 0.000 1.042 102 I CA -1.327 60.013 61.300 0.067 0.000 1.067 102 I CB 1.819 39.850 38.000 0.052 0.000 1.233 102 I HN -0.137 nan 8.210 nan 0.000 0.431 103 L N 7.140 128.421 121.223 0.097 0.000 2.331 103 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 103 L C -0.095 176.828 176.870 0.089 0.000 1.022 103 L CA -0.451 54.452 54.840 0.105 0.000 0.812 103 L CB 1.364 43.506 42.059 0.139 0.000 1.257 103 L HN 0.443 nan 8.230 nan 0.000 0.435 104 K N 1.759 122.199 120.400 0.067 0.000 2.404 104 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 104 K C -1.355 175.245 176.600 -0.000 0.000 1.026 104 K CA -0.362 55.947 56.287 0.035 0.000 0.951 104 K CB 1.293 33.801 32.500 0.014 0.000 1.203 104 K HN 0.409 nan 8.250 nan 0.000 0.446 105 V N 5.505 125.404 119.914 -0.025 0.000 2.394 105 V HA 0.387 4.506 4.120 -0.000 0.000 0.282 105 V C -0.659 175.315 176.094 -0.200 0.000 1.031 105 V CA -0.580 61.618 62.300 -0.169 0.000 0.881 105 V CB 1.541 33.125 31.823 -0.399 0.000 0.982 105 V HN 0.424 nan 8.190 nan 0.000 0.451 106 V N 7.452 127.228 119.914 -0.230 0.000 2.498 106 V HA 0.473 4.592 4.120 -0.000 0.000 0.279 106 V C -0.068 175.878 176.094 -0.248 0.000 1.048 106 V CA -0.137 62.001 62.300 -0.269 0.000 0.967 106 V CB 1.441 33.009 31.823 -0.425 0.000 0.988 106 V HN 0.731 nan 8.190 nan 0.000 0.473 107 V N 6.277 126.101 119.914 -0.149 0.000 2.638 107 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 107 V C -0.397 175.690 176.094 -0.012 0.000 1.052 107 V CA -0.442 61.791 62.300 -0.111 0.000 0.885 107 V CB 2.126 33.869 31.823 -0.134 0.000 0.999 107 V HN 0.691 nan 8.190 nan 0.000 0.424 108 I N 3.352 123.936 120.570 0.024 0.000 2.537 108 I HA 0.296 4.466 4.170 -0.000 0.000 0.276 108 I C 0.124 176.306 176.117 0.108 0.000 1.063 108 I CA -0.575 60.763 61.300 0.064 0.000 1.144 108 I CB 1.212 39.281 38.000 0.115 0.000 1.252 108 I HN 0.607 nan 8.210 nan 0.000 0.480 109 E N 3.909 124.154 120.200 0.075 0.000 3.231 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.271 109 E C 0.509 177.183 176.600 0.122 0.000 0.877 109 E CA 1.029 57.477 56.400 0.080 0.000 0.973 109 E CB 0.037 29.773 29.700 0.059 0.000 0.922 109 E HN 0.729 nan 8.360 nan 0.000 0.532 110 D N 1.581 122.049 120.400 0.113 0.000 2.811 110 D HA -0.218 4.422 4.640 -0.000 0.000 0.231 110 D C 0.036 176.491 176.300 0.257 0.000 1.157 110 D CA 1.488 55.568 54.000 0.132 0.000 0.716 110 D CB -0.685 40.184 40.800 0.115 0.000 1.077 110 D HN 0.715 nan 8.370 nan 0.000 0.428 111 W N -0.147 121.128 121.300 -0.043 0.000 5.070 111 W HA 0.227 4.887 4.660 -0.000 0.000 0.176 111 W C -0.364 176.121 176.519 -0.057 0.000 1.077 111 W CA 0.313 57.629 57.345 -0.049 0.000 1.880 111 W CB 0.438 29.872 29.460 -0.042 0.000 0.615 111 W HN 0.082 nan 8.180 nan 0.000 1.044 112 N N 0.888 119.663 118.700 0.126 0.000 2.647 112 N HA 0.295 5.035 4.740 -0.000 0.000 0.259 112 N C -2.337 173.173 175.510 0.000 0.000 1.098 112 N CA -0.031 53.028 53.050 0.015 0.000 0.984 112 N CB 2.132 40.669 38.487 0.084 0.000 1.683 112 N HN -0.233 nan 8.380 nan 0.000 0.501 113 V N 3.470 123.340 119.914 -0.073 0.000 2.577 113 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 113 V C -0.487 175.527 176.094 -0.135 0.000 1.042 113 V CA -0.787 61.404 62.300 -0.182 0.000 0.872 113 V CB 1.675 33.337 31.823 -0.269 0.000 0.998 113 V HN 0.721 nan 8.190 nan 0.000 0.423 114 N N 3.112 121.745 118.700 -0.111 0.000 2.406 114 N HA 0.481 5.221 4.740 -0.000 0.000 0.283 114 N C -0.592 174.924 175.510 0.010 0.000 1.074 114 N CA -0.400 52.659 53.050 0.016 0.000 0.916 114 N CB 2.456 41.075 38.487 0.220 0.000 1.639 114 N HN 0.778 nan 8.380 nan 0.000 0.485 115 A N 2.776 125.621 122.820 0.040 0.000 2.473 115 A HA 0.329 4.648 4.320 -0.000 0.000 0.282 115 A C -0.043 177.629 177.584 0.146 0.000 1.163 115 A CA -0.120 51.966 52.037 0.080 0.000 0.827 115 A CB -0.774 18.344 19.000 0.197 0.000 1.098 115 A HN 0.631 nan 8.150 nan 0.000 0.515 116 C N 3.325 122.695 119.300 0.116 0.000 2.608 116 C HA 0.614 5.074 4.460 -0.000 0.000 0.325 116 C C 0.785 175.837 174.990 0.103 0.000 1.147 116 C CA -0.559 58.572 59.018 0.190 0.000 1.359 116 C CB 1.027 29.007 27.740 0.401 0.000 1.912 116 C HN 1.004 nan 8.230 nan 0.000 0.466 117 N N 2.866 121.634 118.700 0.114 0.000 2.236 117 N HA 0.145 4.885 4.740 -0.000 0.000 0.196 117 N C 0.063 175.612 175.510 0.064 0.000 1.114 117 N CA -0.083 53.004 53.050 0.062 0.000 0.859 117 N CB 0.117 38.635 38.487 0.051 0.000 0.982 117 N HN 0.612 nan 8.380 nan 0.000 0.493 118 K N 0.478 120.949 120.400 0.117 0.000 2.102 118 K HA 0.152 4.472 4.320 -0.000 0.000 0.244 118 K C -0.294 176.416 176.600 0.183 0.000 1.021 118 K CA -0.435 55.869 56.287 0.029 0.000 0.913 118 K CB 0.803 33.122 32.500 -0.302 0.000 1.062 118 K HN 0.180 nan 8.250 nan 0.000 0.485 119 E N 0.948 121.201 120.200 0.089 0.000 2.289 119 E HA 0.069 4.419 4.350 -0.000 0.000 0.278 119 E C -0.963 175.816 176.600 0.298 0.000 1.032 119 E CA -0.194 56.325 56.400 0.198 0.000 0.854 119 E CB 0.572 30.335 29.700 0.106 0.000 1.046 119 E HN 0.311 nan 8.360 nan 0.000 0.409 120 H N -0.079 119.004 119.070 0.023 0.000 2.731 120 H HA 0.231 4.787 4.556 -0.000 0.000 0.368 120 H C -0.092 175.165 175.328 -0.119 0.000 1.168 120 H CA -0.832 55.225 56.048 0.015 0.000 1.181 120 H CB 1.390 31.155 29.762 0.005 0.000 1.743 120 H HN 0.473 nan 8.280 nan 0.000 0.547 121 T N -1.206 113.240 114.554 -0.179 0.000 2.860 121 T HA 0.058 4.408 4.350 -0.000 0.000 0.299 121 T C 1.300 175.831 174.700 -0.281 0.000 1.045 121 T CA -0.790 60.916 62.100 -0.657 0.000 1.071 121 T CB 0.876 69.324 68.868 -0.701 0.000 0.985 121 T HN 0.498 nan 8.240 nan 0.000 0.537 122 K N 0.733 121.002 120.400 -0.218 0.000 2.288 122 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 122 K C 0.692 177.268 176.600 -0.041 0.000 1.048 122 K CA 1.088 57.365 56.287 -0.016 0.000 0.956 122 K CB -0.553 32.011 32.500 0.108 0.000 0.746 122 K HN 0.975 nan 8.250 nan 0.000 0.461 123 T N -3.714 110.792 114.554 -0.080 0.000 2.894 123 T HA 0.144 4.494 4.350 -0.000 0.000 0.309 123 T C 0.940 175.585 174.700 -0.091 0.000 1.208 123 T CA -0.241 61.820 62.100 -0.066 0.000 1.016 123 T CB 1.452 70.299 68.868 -0.036 0.000 1.192 123 T HN 0.048 nan 8.240 nan 0.000 0.491 124 T N -0.846 113.650 114.554 -0.096 0.000 2.759 124 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 124 T C 2.328 176.970 174.700 -0.096 0.000 1.042 124 T CA 1.643 63.675 62.100 -0.113 0.000 1.140 124 T CB -1.219 67.550 68.868 -0.165 0.000 0.864 124 T HN 0.990 nan 8.240 nan 0.000 0.455 125 G N 1.562 110.315 108.800 -0.078 0.000 2.432 125 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 125 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 125 G C 1.360 176.240 174.900 -0.034 0.000 1.135 125 G CA 0.534 45.602 45.100 -0.054 0.000 0.767 125 G HN 0.674 nan 8.290 nan 0.000 0.550 126 E N -0.181 119.996 120.200 -0.039 0.000 2.533 126 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 126 E C 1.873 178.452 176.600 -0.035 0.000 1.097 126 E CA -0.142 56.247 56.400 -0.018 0.000 0.887 126 E CB 0.011 29.688 29.700 -0.039 0.000 0.855 126 E HN 0.545 nan 8.360 nan 0.000 0.540 127 I N -0.047 120.495 120.570 -0.045 0.000 2.512 127 I HA 0.088 4.258 4.170 -0.000 0.000 0.247 127 I C 1.251 177.366 176.117 -0.003 0.000 1.094 127 I CA 0.582 61.864 61.300 -0.030 0.000 1.427 127 I CB -0.094 37.877 38.000 -0.048 0.000 1.149 127 I HN 0.151 nan 8.210 nan 0.000 0.438 128 G N 0.971 109.763 108.800 -0.013 0.000 2.707 128 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 128 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 128 G C -2.816 172.081 174.900 -0.005 0.000 1.315 128 G CA -1.267 43.832 45.100 -0.002 0.000 0.832 128 G HN -0.016 nan 8.290 nan 0.000 0.573 129 P HA 0.220 nan 4.420 nan 0.000 0.257 129 P C 0.178 177.488 177.300 0.017 0.000 1.162 129 P CA 0.480 63.582 63.100 0.003 0.000 0.762 129 P CB 0.167 31.873 31.700 0.011 0.000 0.753 130 I N 3.853 124.424 120.570 0.002 0.000 2.412 130 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 130 I C 0.646 176.788 176.117 0.042 0.000 0.987 130 I CA -0.667 60.642 61.300 0.015 0.000 1.180 130 I CB 1.474 39.419 38.000 -0.091 0.000 1.340 130 I HN 0.047 nan 8.210 nan 0.000 0.455 131 K N 7.139 127.601 120.400 0.104 0.000 2.463 131 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 131 K C -0.970 175.728 176.600 0.163 0.000 0.942 131 K CA -0.622 55.726 56.287 0.102 0.000 0.814 131 K CB 1.637 34.188 32.500 0.085 0.000 1.122 131 K HN 0.529 nan 8.250 nan 0.000 0.425 132 I N 5.695 126.347 120.570 0.136 0.000 2.379 132 I HA 0.162 4.331 4.170 -0.000 0.000 0.290 132 I C 1.618 177.814 176.117 0.132 0.000 1.063 132 I CA -0.310 61.094 61.300 0.174 0.000 1.351 132 I CB 0.826 38.902 38.000 0.127 0.000 1.410 132 I HN 0.317 nan 8.210 nan 0.000 0.505 133 R N 4.530 125.116 120.500 0.144 0.000 2.075 133 R HA 0.190 4.530 4.340 -0.000 0.000 0.220 133 R C 0.566 176.909 176.300 0.071 0.000 1.118 133 R CA 0.804 56.958 56.100 0.090 0.000 0.986 133 R CB 0.026 30.367 30.300 0.069 0.000 0.884 133 R HN 0.529 nan 8.270 nan 0.000 0.439 134 K N 0.116 120.584 120.400 0.113 0.000 2.532 134 K HA 0.387 4.707 4.320 -0.000 0.000 0.265 134 K C -1.694 175.027 176.600 0.200 0.000 0.948 134 K CA -0.480 55.853 56.287 0.075 0.000 0.842 134 K CB 2.496 34.935 32.500 -0.102 0.000 1.392 134 K HN -0.203 nan 8.250 nan 0.000 0.436 135 V N 3.419 123.427 119.914 0.158 0.000 2.524 135 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 135 V C -0.829 175.368 176.094 0.172 0.000 1.035 135 V CA -0.755 61.659 62.300 0.191 0.000 0.867 135 V CB 1.647 33.549 31.823 0.132 0.000 1.004 135 V HN 0.719 nan 8.190 nan 0.000 0.426 136 R N 3.453 124.078 120.500 0.209 0.000 2.494 136 R HA 0.573 4.913 4.340 -0.000 0.000 0.305 136 R C -1.639 174.787 176.300 0.210 0.000 0.959 136 R CA -0.611 55.591 56.100 0.169 0.000 0.864 136 R CB 1.930 32.305 30.300 0.124 0.000 1.159 136 R HN 0.650 nan 8.270 nan 0.000 0.446 137 F N 4.092 124.083 119.950 0.067 0.000 2.375 137 F HA 0.438 4.965 4.527 -0.000 0.000 0.361 137 F C -0.470 175.354 175.800 0.039 0.000 1.117 137 F CA -0.823 57.218 58.000 0.068 0.000 1.037 137 F CB 0.864 39.914 39.000 0.083 0.000 1.192 137 F HN 0.363 nan 8.300 nan 0.000 0.452 138 R N 6.164 126.278 120.500 -0.644 0.000 2.230 138 R HA 0.169 4.509 4.340 -0.000 0.000 0.337 138 R C 1.223 176.993 176.300 -0.885 0.000 1.063 138 R CA -0.475 55.289 56.100 -0.558 0.000 0.935 138 R CB 1.059 31.176 30.300 -0.306 0.000 1.121 138 R HN 0.757 nan 8.270 nan 0.000 0.486 139 K N 1.329 121.275 120.400 -0.756 0.000 2.074 139 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 139 K C 1.928 178.375 176.600 -0.255 0.000 1.048 139 K CA 1.980 57.982 56.287 -0.476 0.000 0.926 139 K CB 0.040 32.496 32.500 -0.074 0.000 0.713 139 K HN 0.447 nan 8.250 nan 0.000 0.444 140 S N 0.595 116.178 115.700 -0.196 0.000 2.378 140 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 140 S C 1.734 176.255 174.600 -0.132 0.000 1.037 140 S CA 1.766 59.892 58.200 -0.123 0.000 1.069 140 S CB -0.155 62.986 63.200 -0.099 0.000 1.006 140 S HN 0.325 nan 8.310 nan 0.000 0.423 141 K N 0.018 120.314 120.400 -0.173 0.000 2.365 141 K HA 0.091 4.411 4.320 -0.000 0.000 0.199 141 K C 1.060 177.558 176.600 -0.169 0.000 1.045 141 K CA 0.551 56.737 56.287 -0.168 0.000 0.962 141 K CB -0.369 31.995 32.500 -0.227 0.000 0.759 141 K HN 0.633 nan 8.250 nan 0.000 0.469 142 G N 1.835 110.497 108.800 -0.230 0.000 2.289 142 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 142 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 142 G C -0.307 174.568 174.900 -0.041 0.000 1.089 142 G CA -0.076 44.954 45.100 -0.117 0.000 0.939 142 G HN 0.130 nan 8.290 nan 0.000 0.499 143 L N -0.874 120.242 121.223 -0.177 0.000 2.342 143 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 143 L C -0.093 176.818 176.870 0.067 0.000 1.008 143 L CA -1.389 53.419 54.840 -0.054 0.000 0.818 143 L CB 1.964 43.885 42.059 -0.230 0.000 1.296 143 L HN 0.136 nan 8.230 nan 0.000 0.427 144 L N 1.993 123.344 121.223 0.212 0.000 2.333 144 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 144 L C -0.532 176.423 176.870 0.142 0.000 1.004 144 L CA 0.063 55.063 54.840 0.267 0.000 0.820 144 L CB 1.603 43.855 42.059 0.322 0.000 1.247 144 L HN 0.501 nan 8.230 nan 0.000 0.416 145 E N 6.063 126.340 120.200 0.128 0.000 2.146 145 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 145 E C -0.910 175.722 176.600 0.052 0.000 0.989 145 E CA -0.461 55.970 56.400 0.052 0.000 0.799 145 E CB 1.425 31.192 29.700 0.111 0.000 1.088 145 E HN 0.408 nan 8.360 nan 0.000 0.397 146 I N 4.523 125.074 120.570 -0.031 0.000 2.371 146 I HA 0.156 4.326 4.170 -0.000 0.000 0.282 146 I C -0.066 176.045 176.117 -0.010 0.000 1.031 146 I CA -0.454 60.880 61.300 0.057 0.000 1.180 146 I CB 0.242 38.303 38.000 0.102 0.000 1.336 146 I HN 0.447 nan 8.210 nan 0.000 0.467 147 H N 7.398 126.522 119.070 0.091 0.000 2.562 147 H HA 0.451 5.007 4.556 -0.000 0.000 0.314 147 H C -0.583 174.801 175.328 0.093 0.000 1.079 147 H CA -0.049 55.999 56.048 -0.001 0.000 1.349 147 H CB 1.333 31.077 29.762 -0.029 0.000 1.432 147 H HN 0.466 nan 8.280 nan 0.000 0.479 148 F N -0.003 119.997 119.950 0.082 0.000 2.645 148 F HA 0.494 5.021 4.527 -0.000 0.000 0.310 148 F C -1.058 174.772 175.800 0.049 0.000 1.102 148 F CA -1.295 56.739 58.000 0.056 0.000 0.952 148 F CB 1.658 40.675 39.000 0.027 0.000 1.326 148 F HN 0.426 nan 8.300 nan 0.000 0.456 149 E N 2.832 123.200 120.200 0.280 0.000 2.292 149 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 149 E C -1.693 175.035 176.600 0.213 0.000 0.881 149 E CA -0.984 55.521 56.400 0.176 0.000 0.754 149 E CB 2.473 32.217 29.700 0.074 0.000 1.201 149 E HN 0.808 nan 8.360 nan 0.000 0.425 150 L N 1.857 123.192 121.223 0.188 0.000 2.476 150 L HA 0.198 4.538 4.340 -0.000 0.000 0.255 150 L C -0.074 176.848 176.870 0.087 0.000 1.218 150 L CA -0.874 54.046 54.840 0.134 0.000 0.819 150 L CB 0.271 42.402 42.059 0.120 0.000 1.119 150 L HN 0.603 nan 8.230 nan 0.000 0.485 151 L N 1.733 122.994 121.223 0.064 0.000 2.679 151 L HA 0.418 4.758 4.340 -0.000 0.000 0.238 151 L C -0.394 176.501 176.870 0.040 0.000 1.330 151 L CA 0.436 55.305 54.840 0.048 0.000 0.935 151 L CB 0.319 42.402 42.059 0.040 0.000 1.243 151 L HN 0.543 nan 8.230 nan 0.000 0.484 152 E N 0.000 120.226 120.200 0.043 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.423 56.400 0.038 0.000 0.976 152 E CB 0.000 29.724 29.700 0.041 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440