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 2zjr_1_G DATA FIRST_RESID 30 DATA SEQUENCE KTYIPKNDEQ NWVVVDASGV PLGRLATLIA SRIRGKHRPD FTPNMIQGDF DATA SEQUENCE VVVINAAQVA LTGKKLDDKV YTRYTGYQGG LKTETAREAL SKHPERVIEH DATA SEQUENCE AVFGMLPKGR QGRAMHTRLK VYAGETHPHS AQKPQVLKTQ PL 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.639 176.600 0.065 0.000 0.988 30 K CA 0.000 56.313 56.287 0.044 0.000 0.838 30 K CB 0.000 32.518 32.500 0.030 0.000 1.064 31 T N 0.034 114.628 114.554 0.068 0.000 2.918 31 T HA 0.137 4.487 4.350 -0.000 0.000 0.302 31 T C 0.050 174.849 174.700 0.165 0.000 1.045 31 T CA -0.447 61.713 62.100 0.099 0.000 1.114 31 T CB 0.483 69.395 68.868 0.073 0.000 0.965 31 T HN 0.100 nan 8.240 nan 0.000 0.540 32 Y N 2.867 123.192 120.300 0.041 0.000 2.904 32 Y HA 0.188 4.738 4.550 -0.000 0.000 0.336 32 Y C 0.832 176.769 175.900 0.063 0.000 1.263 32 Y CA -1.424 56.710 58.100 0.058 0.000 1.547 32 Y CB -0.331 38.178 38.460 0.082 0.000 1.272 32 Y HN 0.680 nan 8.280 nan 0.000 0.596 33 I N 4.747 125.163 120.570 -0.257 0.000 3.062 33 I HA 0.576 4.746 4.170 -0.000 0.000 0.173 33 I C -2.355 173.450 176.117 -0.520 0.000 1.464 33 I CA -1.503 59.597 61.300 -0.333 0.000 0.609 33 I CB -0.680 37.238 38.000 -0.137 0.000 1.899 33 I HN 0.483 nan 8.210 nan 0.000 1.013 34 P HA 0.423 nan 4.420 nan 0.000 0.321 34 P C -1.693 175.518 177.300 -0.148 0.000 1.316 34 P CA -0.605 62.347 63.100 -0.248 0.000 1.266 34 P CB 3.440 35.060 31.700 -0.133 0.000 2.022 35 K N 1.239 121.576 120.400 -0.104 0.000 2.247 35 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 35 K C 0.859 177.450 176.600 -0.015 0.000 1.034 35 K CA -0.377 55.887 56.287 -0.038 0.000 1.129 35 K CB 0.345 32.834 32.500 -0.018 0.000 1.646 35 K HN 0.722 nan 8.250 nan 0.000 0.738 36 N N -0.458 118.246 118.700 0.007 0.000 2.508 36 N HA -0.149 4.591 4.740 -0.000 0.000 0.304 36 N C -0.051 175.483 175.510 0.040 0.000 0.698 36 N CA 0.658 53.723 53.050 0.026 0.000 0.794 36 N CB -0.614 37.887 38.487 0.024 0.000 2.379 36 N HN 0.291 nan 8.380 nan 0.000 1.282 37 D N 2.016 122.434 120.400 0.031 0.000 2.435 37 D HA -0.097 4.543 4.640 -0.000 0.000 0.224 37 D C -0.040 176.282 176.300 0.036 0.000 0.987 37 D CA 1.096 55.114 54.000 0.030 0.000 0.989 37 D CB -0.292 40.522 40.800 0.024 0.000 0.861 37 D HN 0.644 nan 8.370 nan 0.000 0.512 38 E N -0.073 120.157 120.200 0.050 0.000 2.355 38 E HA 0.491 4.841 4.350 -0.000 0.000 0.261 38 E C -0.250 176.415 176.600 0.109 0.000 0.943 38 E CA -1.062 55.377 56.400 0.064 0.000 0.806 38 E CB 1.156 30.885 29.700 0.048 0.000 1.286 38 E HN 0.156 nan 8.360 nan 0.000 0.424 39 Q N 0.627 120.512 119.800 0.142 0.000 4.098 39 Q HA 0.053 4.393 4.340 -0.000 0.000 0.106 39 Q C -1.186 174.976 176.000 0.271 0.000 0.728 39 Q CA -0.445 55.507 55.803 0.248 0.000 0.900 39 Q CB -0.762 28.120 28.738 0.240 0.000 1.506 39 Q HN 0.401 nan 8.270 nan 0.000 0.442 40 N N 1.529 120.343 118.700 0.190 0.000 2.219 40 N HA -0.129 4.611 4.740 -0.000 0.000 0.263 40 N C -1.088 174.554 175.510 0.221 0.000 1.269 40 N CA 0.776 53.928 53.050 0.171 0.000 0.831 40 N CB 0.372 38.917 38.487 0.095 0.000 1.059 40 N HN 0.702 nan 8.380 nan 0.000 0.475 41 W N 6.535 127.858 121.300 0.038 0.000 2.149 41 W HA 0.285 4.945 4.660 -0.000 0.000 0.291 41 W C -0.850 175.692 176.519 0.038 0.000 0.875 41 W CA -0.543 56.824 57.345 0.037 0.000 1.885 41 W CB 0.403 29.845 29.460 -0.030 0.000 2.062 41 W HN 0.157 nan 8.180 nan 0.000 0.391 42 V N 3.032 122.969 119.914 0.039 0.000 3.185 42 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 42 V C 0.202 176.308 176.094 0.020 0.000 1.090 42 V CA -0.073 62.249 62.300 0.036 0.000 1.107 42 V CB 1.525 33.346 31.823 -0.005 0.000 1.061 42 V HN 0.010 nan 8.190 nan 0.000 0.480 43 V N 3.350 123.294 119.914 0.049 0.000 2.498 43 V HA 0.284 4.404 4.120 -0.000 0.000 0.283 43 V C -0.062 176.057 176.094 0.041 0.000 1.015 43 V CA -0.427 61.905 62.300 0.054 0.000 0.867 43 V CB 1.314 33.209 31.823 0.120 0.000 1.025 43 V HN 0.596 nan 8.190 nan 0.000 0.441 44 V N 2.374 122.294 119.914 0.010 0.000 3.546 44 V HA 0.402 4.522 4.120 -0.000 0.000 0.296 44 V C 0.035 176.140 176.094 0.017 0.000 1.082 44 V CA -0.062 62.243 62.300 0.008 0.000 1.086 44 V CB 1.443 33.258 31.823 -0.014 0.000 1.174 44 V HN 0.930 nan 8.190 nan 0.000 0.464 45 D N -0.720 119.689 120.400 0.014 0.000 2.936 45 D HA 0.493 5.133 4.640 -0.000 0.000 0.238 45 D C 0.112 176.415 176.300 0.006 0.000 1.248 45 D CA -0.125 53.885 54.000 0.017 0.000 0.903 45 D CB 2.171 42.988 40.800 0.029 0.000 1.544 45 D HN 0.525 nan 8.370 nan 0.000 0.543 46 A N 2.809 125.630 122.820 0.002 0.000 2.238 46 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 46 A C 1.137 178.722 177.584 0.000 0.000 1.179 46 A CA 0.023 52.057 52.037 -0.004 0.000 0.827 46 A CB 0.019 19.012 19.000 -0.011 0.000 0.856 46 A HN 0.429 nan 8.150 nan 0.000 0.488 47 S N -0.379 115.324 115.700 0.005 0.000 2.599 47 S HA 0.272 4.742 4.470 -0.000 0.000 0.303 47 S C 1.694 176.297 174.600 0.005 0.000 1.267 47 S CA 0.905 59.109 58.200 0.006 0.000 1.055 47 S CB -0.066 63.140 63.200 0.010 0.000 0.790 47 S HN 1.738 nan 8.310 nan 0.000 0.500 48 G N 3.079 111.882 108.800 0.004 0.000 2.298 48 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.271 48 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.271 48 G C 0.395 175.297 174.900 0.003 0.000 1.004 48 G CA 0.929 46.031 45.100 0.004 0.000 0.664 48 G HN 0.933 nan 8.290 nan 0.000 0.553 49 V N 3.052 122.967 119.914 0.002 0.000 2.649 49 V HA 0.357 4.477 4.120 -0.000 0.000 0.292 49 V C -1.203 174.891 176.094 0.000 0.000 1.055 49 V CA -1.300 61.001 62.300 0.002 0.000 1.023 49 V CB 1.463 33.286 31.823 0.001 0.000 0.992 49 V HN 0.198 nan 8.190 nan 0.000 0.480 50 P HA 0.027 nan 4.420 nan 0.000 0.271 50 P C 0.799 178.098 177.300 -0.001 0.000 1.233 50 P CA -0.129 62.972 63.100 0.001 0.000 0.764 50 P CB 1.062 32.764 31.700 0.003 0.000 0.825 51 L N 5.649 126.871 121.223 -0.003 0.000 2.054 51 L HA -0.256 4.084 4.340 -0.000 0.000 0.220 51 L C 2.455 179.323 176.870 -0.004 0.000 1.081 51 L CA 3.042 57.879 54.840 -0.006 0.000 0.780 51 L CB -1.551 40.504 42.059 -0.007 0.000 0.893 51 L HN 0.546 nan 8.230 nan 0.000 0.438 52 G N -1.298 107.503 108.800 0.001 0.000 2.545 52 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 52 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 52 G C 1.735 176.636 174.900 0.001 0.000 1.218 52 G CA 0.896 45.998 45.100 0.003 0.000 0.787 52 G HN 0.416 nan 8.290 nan 0.000 0.571 53 R N -0.243 120.257 120.500 0.001 0.000 2.096 53 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 53 R C 2.640 178.937 176.300 -0.005 0.000 1.139 53 R CA 1.746 57.846 56.100 -0.000 0.000 0.952 53 R CB -0.573 29.727 30.300 0.001 0.000 0.854 53 R HN 0.376 nan 8.270 nan 0.000 0.436 54 L N 0.717 121.937 121.223 -0.006 0.000 2.046 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 54 L C 2.331 179.191 176.870 -0.016 0.000 1.077 54 L CA 1.985 56.818 54.840 -0.012 0.000 0.747 54 L CB -0.519 41.532 42.059 -0.013 0.000 0.896 54 L HN 0.263 nan 8.230 nan 0.000 0.432 55 A N -1.185 121.628 122.820 -0.011 0.000 1.836 55 A HA -0.298 4.022 4.320 -0.000 0.000 0.215 55 A C 2.240 179.818 177.584 -0.010 0.000 1.214 55 A CA 2.845 54.876 52.037 -0.009 0.000 0.636 55 A CB -1.521 17.480 19.000 0.002 0.000 0.847 55 A HN 0.454 nan 8.150 nan 0.000 0.451 56 T N 0.016 114.567 114.554 -0.005 0.000 2.701 56 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 56 T C 1.788 176.476 174.700 -0.019 0.000 1.032 56 T CA 2.050 64.146 62.100 -0.007 0.000 1.158 56 T CB -0.609 68.257 68.868 -0.004 0.000 0.854 56 T HN 0.458 nan 8.240 nan 0.000 0.463 57 L N 0.679 121.889 121.223 -0.023 0.000 1.988 57 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 57 L C 2.241 179.081 176.870 -0.049 0.000 1.071 57 L CA 1.564 56.383 54.840 -0.035 0.000 0.744 57 L CB -0.714 41.328 42.059 -0.028 0.000 0.893 57 L HN 0.290 nan 8.230 nan 0.000 0.433 58 I N 0.121 120.663 120.570 -0.047 0.000 2.163 58 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 58 I C 2.674 178.749 176.117 -0.069 0.000 1.085 58 I CA 1.356 62.616 61.300 -0.067 0.000 1.347 58 I CB -0.753 37.206 38.000 -0.068 0.000 1.044 58 I HN 0.445 nan 8.210 nan 0.000 0.408 59 A N 0.160 122.955 122.820 -0.043 0.000 1.917 59 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 59 A C 2.486 180.046 177.584 -0.041 0.000 1.182 59 A CA 2.462 54.482 52.037 -0.028 0.000 0.633 59 A CB -0.803 18.198 19.000 0.001 0.000 0.819 59 A HN 0.425 nan 8.150 nan 0.000 0.448 60 S N -0.424 115.248 115.700 -0.046 0.000 2.356 60 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 60 S C 1.967 176.518 174.600 -0.082 0.000 1.032 60 S CA 1.252 59.419 58.200 -0.056 0.000 1.005 60 S CB -0.338 62.827 63.200 -0.058 0.000 0.867 60 S HN 0.611 nan 8.310 nan 0.000 0.449 61 R N 0.487 120.926 120.500 -0.101 0.000 2.285 61 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 61 R C 1.854 178.080 176.300 -0.124 0.000 1.068 61 R CA 0.724 56.753 56.100 -0.119 0.000 1.004 61 R CB -0.420 29.811 30.300 -0.116 0.000 0.873 61 R HN 0.445 nan 8.270 nan 0.000 0.467 62 I N 0.006 120.502 120.570 -0.123 0.000 2.296 62 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 62 I C 2.554 178.599 176.117 -0.121 0.000 1.087 62 I CA 0.710 61.917 61.300 -0.154 0.000 1.393 62 I CB -0.106 37.803 38.000 -0.152 0.000 1.093 62 I HN -0.016 nan 8.210 nan 0.000 0.421 63 R N 1.835 122.290 120.500 -0.075 0.000 2.115 63 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 63 R C 0.301 176.576 176.300 -0.043 0.000 1.111 63 R CA 1.402 57.474 56.100 -0.046 0.000 0.976 63 R CB -0.193 30.095 30.300 -0.020 0.000 0.870 63 R HN 0.381 nan 8.270 nan 0.000 0.445 64 G N 0.307 109.077 108.800 -0.051 0.000 2.194 64 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.178 64 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.178 64 G C -0.516 174.362 174.900 -0.036 0.000 2.173 64 G CA -0.145 44.933 45.100 -0.037 0.000 1.042 64 G HN 0.237 nan 8.290 nan 0.000 0.588 65 K N 0.272 120.616 120.400 -0.092 0.000 1.986 65 K HA 0.021 4.341 4.320 -0.000 0.000 0.216 65 K C 1.563 178.091 176.600 -0.120 0.000 1.012 65 K CA 0.706 56.878 56.287 -0.192 0.000 1.025 65 K CB -0.022 32.279 32.500 -0.332 0.000 0.975 65 K HN 0.505 nan 8.250 nan 0.000 0.453 66 H N 0.898 119.999 119.070 0.052 0.000 2.559 66 H HA 0.092 4.648 4.556 -0.000 0.000 0.273 66 H C 0.051 175.447 175.328 0.113 0.000 1.000 66 H CA 0.413 56.528 56.048 0.112 0.000 1.195 66 H CB -0.151 29.656 29.762 0.076 0.000 1.368 66 H HN 0.295 nan 8.280 nan 0.000 0.592 67 R N -0.526 119.986 120.500 0.020 0.000 1.328 67 R HA -0.186 4.154 4.340 -0.000 0.000 0.395 67 R C -2.180 173.455 176.300 -1.108 0.000 1.339 67 R CA -0.179 55.761 56.100 -0.266 0.000 1.351 67 R CB -0.243 30.114 30.300 0.094 0.000 3.744 67 R HN 0.239 nan 8.270 nan 0.000 0.472 68 P HA -0.141 nan 4.420 nan 0.000 0.202 68 P C 0.424 177.293 177.300 -0.718 0.000 1.189 68 P CA 0.876 63.614 63.100 -0.603 0.000 0.921 68 P CB 0.182 31.737 31.700 -0.243 0.000 0.756 69 D N -1.882 118.363 120.400 -0.259 0.000 2.349 69 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 69 D C -0.136 176.422 176.300 0.430 0.000 1.016 69 D CA 0.130 54.180 54.000 0.084 0.000 0.870 69 D CB -0.134 40.583 40.800 -0.137 0.000 0.917 69 D HN 0.177 nan 8.370 nan 0.000 0.524 70 F N 0.846 120.817 119.950 0.035 0.000 2.773 70 F HA -0.232 4.294 4.527 -0.000 0.000 0.251 70 F C 0.433 176.241 175.800 0.013 0.000 1.020 70 F CA -0.007 58.012 58.000 0.031 0.000 0.924 70 F CB -2.437 36.594 39.000 0.051 0.000 0.919 70 F HN -0.191 nan 8.300 nan 0.000 0.846 71 T N -0.532 114.104 114.554 0.136 0.000 2.893 71 T HA 0.596 4.946 4.350 -0.000 0.000 0.291 71 T C -1.490 173.236 174.700 0.042 0.000 1.028 71 T CA -1.769 60.377 62.100 0.078 0.000 0.995 71 T CB 2.109 70.996 68.868 0.031 0.000 1.051 71 T HN -0.080 nan 8.240 nan 0.000 0.470 72 P HA 0.022 nan 4.420 nan 0.000 0.199 72 P C 1.489 178.795 177.300 0.010 0.000 1.169 72 P CA 0.571 63.683 63.100 0.021 0.000 0.900 72 P CB 0.058 31.769 31.700 0.019 0.000 0.733 73 N N -0.942 117.763 118.700 0.007 0.000 1.766 73 N HA -0.220 4.520 4.740 -0.000 0.000 0.130 73 N C 0.477 175.988 175.510 0.000 0.000 0.518 73 N CA 1.704 54.756 53.050 0.003 0.000 0.812 73 N CB -0.847 37.639 38.487 -0.001 0.000 0.765 73 N HN 0.227 nan 8.380 nan 0.000 1.327 74 M N -0.159 119.439 119.600 -0.003 0.000 2.619 74 M HA 0.434 4.914 4.480 -0.000 0.000 0.297 74 M C -0.289 176.003 176.300 -0.013 0.000 1.229 74 M CA -1.018 54.279 55.300 -0.006 0.000 0.860 74 M CB 2.061 34.659 32.600 -0.004 0.000 1.741 74 M HN 0.118 nan 8.290 nan 0.000 0.462 75 I N 0.187 120.744 120.570 -0.022 0.000 2.529 75 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 75 I C 0.284 176.375 176.117 -0.043 0.000 1.082 75 I CA 0.044 61.318 61.300 -0.043 0.000 1.406 75 I CB 0.661 38.615 38.000 -0.076 0.000 1.405 75 I HN 0.552 nan 8.210 nan 0.000 0.548 76 Q N 4.457 124.227 119.800 -0.051 0.000 2.113 76 Q HA 0.227 4.567 4.340 -0.000 0.000 0.225 76 Q C 0.592 176.557 176.000 -0.058 0.000 0.786 76 Q CA -0.023 55.755 55.803 -0.041 0.000 0.989 76 Q CB 1.518 30.224 28.738 -0.053 0.000 1.174 76 Q HN 0.983 nan 8.270 nan 0.000 0.470 77 G N 2.571 111.315 108.800 -0.093 0.000 2.404 77 G HA2 0.050 4.010 3.960 -0.000 0.000 0.289 77 G HA3 0.050 4.010 3.960 -0.000 0.000 0.289 77 G C -0.061 174.745 174.900 -0.158 0.000 1.074 77 G CA -0.223 44.806 45.100 -0.118 0.000 1.210 77 G HN 0.039 nan 8.290 nan 0.000 0.434 78 D N 1.326 121.673 120.400 -0.087 0.000 3.184 78 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 78 D C 0.204 176.402 176.300 -0.170 0.000 1.050 78 D CA 1.207 55.177 54.000 -0.050 0.000 0.735 78 D CB 0.467 41.239 40.800 -0.047 0.000 1.142 78 D HN 0.172 nan 8.370 nan 0.000 0.515 79 F N 0.771 120.473 119.950 -0.414 0.000 2.456 79 F HA 0.145 4.672 4.527 -0.000 0.000 0.358 79 F C 0.805 176.169 175.800 -0.727 0.000 1.095 79 F CA -0.414 57.154 58.000 -0.720 0.000 1.216 79 F CB 0.817 38.883 39.000 -1.555 0.000 1.125 79 F HN -0.041 nan 8.300 nan 0.000 0.549 80 V N 4.991 124.672 119.914 -0.389 0.000 2.384 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 80 V C -0.315 175.652 176.094 -0.212 0.000 1.020 80 V CA -0.838 61.293 62.300 -0.282 0.000 0.850 80 V CB 1.500 33.203 31.823 -0.200 0.000 0.987 80 V HN 0.458 nan 8.190 nan 0.000 0.436 81 V N 5.501 125.331 119.914 -0.140 0.000 2.532 81 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 81 V C -0.149 175.952 176.094 0.013 0.000 1.041 81 V CA -0.541 61.764 62.300 0.008 0.000 0.926 81 V CB 1.981 33.856 31.823 0.087 0.000 0.992 81 V HN 0.598 nan 8.190 nan 0.000 0.457 82 V N 5.842 125.795 119.914 0.065 0.000 2.483 82 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 82 V C -0.056 176.078 176.094 0.066 0.000 1.027 82 V CA -0.426 61.892 62.300 0.031 0.000 0.855 82 V CB 1.646 33.462 31.823 -0.012 0.000 0.995 82 V HN 0.815 nan 8.190 nan 0.000 0.424 83 I N 2.159 122.732 120.570 0.005 0.000 3.062 83 I HA 0.644 4.814 4.170 -0.000 0.000 0.316 83 I C 1.048 177.169 176.117 0.006 0.000 1.041 83 I CA -0.427 60.864 61.300 -0.016 0.000 1.069 83 I CB 1.335 39.265 38.000 -0.116 0.000 1.300 83 I HN 0.657 nan 8.210 nan 0.000 0.518 84 N N 1.605 120.310 118.700 0.009 0.000 3.826 84 N HA -0.444 4.296 4.740 -0.000 0.000 0.217 84 N C 1.340 176.855 175.510 0.009 0.000 0.197 84 N CA 3.266 56.323 53.050 0.012 0.000 2.951 84 N CB -1.511 36.981 38.487 0.008 0.000 1.282 84 N HN 1.423 nan 8.380 nan 0.000 0.338 85 A N 0.176 122.995 122.820 -0.002 0.000 1.285 85 A HA -0.347 3.973 4.320 -0.000 0.000 0.233 85 A C 2.010 179.585 177.584 -0.014 0.000 0.551 85 A CA 4.366 56.393 52.037 -0.017 0.000 1.094 85 A CB -2.281 16.701 19.000 -0.029 0.000 1.471 85 A HN 1.813 nan 8.150 nan 0.000 0.723 86 A N -1.033 121.782 122.820 -0.009 0.000 2.067 86 A HA -0.167 4.153 4.320 -0.000 0.000 0.224 86 A C 1.523 179.105 177.584 -0.003 0.000 1.172 86 A CA 2.338 54.371 52.037 -0.007 0.000 0.662 86 A CB -0.582 18.418 19.000 0.001 0.000 0.814 86 A HN 1.055 nan 8.150 nan 0.000 0.468 87 Q N -0.645 119.154 119.800 -0.001 0.000 2.263 87 Q HA 0.447 4.787 4.340 -0.000 0.000 0.337 87 Q C -0.001 175.998 176.000 -0.001 0.000 0.906 87 Q CA -0.404 55.399 55.803 0.001 0.000 1.124 87 Q CB 0.519 29.260 28.738 0.005 0.000 1.255 87 Q HN 0.374 nan 8.270 nan 0.000 0.435 88 V N 0.300 120.211 119.914 -0.005 0.000 3.751 88 V HA 0.691 4.811 4.120 -0.000 0.000 0.274 88 V C -0.518 175.574 176.094 -0.002 0.000 0.960 88 V CA -0.034 62.263 62.300 -0.006 0.000 0.960 88 V CB 1.401 33.216 31.823 -0.013 0.000 1.244 88 V HN 0.429 nan 8.190 nan 0.000 0.417 89 A N 1.283 124.102 122.820 -0.002 0.000 2.520 89 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 89 A C -1.614 175.972 177.584 0.003 0.000 1.051 89 A CA -0.518 51.520 52.037 0.002 0.000 0.690 89 A CB 1.478 20.480 19.000 0.003 0.000 1.281 89 A HN 0.645 nan 8.150 nan 0.000 0.402 90 L N 0.217 121.444 121.223 0.006 0.000 2.256 90 L HA 0.781 5.121 4.340 -0.000 0.000 0.261 90 L C 1.170 178.045 176.870 0.008 0.000 1.022 90 L CA -0.088 54.756 54.840 0.008 0.000 0.828 90 L CB 1.925 43.991 42.059 0.011 0.000 1.374 90 L HN 0.880 nan 8.230 nan 0.000 0.436 91 T N -1.169 113.391 114.554 0.010 0.000 3.507 91 T HA 0.151 4.501 4.350 -0.000 0.000 0.197 91 T C 1.161 175.867 174.700 0.010 0.000 0.847 91 T CA 0.482 62.588 62.100 0.009 0.000 1.531 91 T CB -0.672 68.202 68.868 0.008 0.000 1.834 91 T HN 0.678 nan 8.240 nan 0.000 0.433 92 G N 1.401 110.207 108.800 0.010 0.000 2.572 92 G HA2 0.134 4.094 3.960 -0.000 0.000 0.216 92 G HA3 0.134 4.094 3.960 -0.000 0.000 0.216 92 G C -0.129 174.779 174.900 0.013 0.000 1.133 92 G CA 0.316 45.423 45.100 0.011 0.000 0.791 92 G HN 0.384 nan 8.290 nan 0.000 0.538 93 K N -0.655 119.754 120.400 0.015 0.000 2.535 93 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 93 K C -0.282 176.331 176.600 0.020 0.000 0.948 93 K CA -0.607 55.691 56.287 0.018 0.000 0.796 93 K CB 2.309 34.821 32.500 0.020 0.000 1.216 93 K HN 0.022 nan 8.250 nan 0.000 0.432 94 K N 2.764 123.177 120.400 0.022 0.000 2.637 94 K HA 0.296 4.616 4.320 -0.000 0.000 0.184 94 K C -0.520 176.096 176.600 0.026 0.000 1.200 94 K CA 0.214 56.516 56.287 0.024 0.000 1.122 94 K CB 0.363 32.874 32.500 0.018 0.000 0.926 94 K HN 0.614 nan 8.250 nan 0.000 0.535 95 L N -0.981 120.257 121.223 0.026 0.000 2.186 95 L HA 0.234 4.574 4.340 -0.000 0.000 0.182 95 L C 0.800 177.686 176.870 0.026 0.000 1.190 95 L CA -0.379 54.477 54.840 0.026 0.000 1.051 95 L CB -0.016 42.055 42.059 0.020 0.000 2.162 95 L HN 0.172 nan 8.230 nan 0.000 0.494 96 D N 0.444 120.858 120.400 0.023 0.000 2.376 96 D HA -0.059 4.581 4.640 -0.000 0.000 0.268 96 D C 0.348 176.664 176.300 0.026 0.000 1.252 96 D CA 0.736 54.749 54.000 0.022 0.000 1.041 96 D CB 1.259 42.070 40.800 0.018 0.000 1.109 96 D HN 0.221 nan 8.370 nan 0.000 0.552 97 D N -0.318 120.097 120.400 0.025 0.000 3.834 97 D HA -0.312 4.328 4.640 -0.000 0.000 0.470 97 D C 0.021 176.344 176.300 0.038 0.000 1.292 97 D CA 2.364 56.380 54.000 0.027 0.000 1.406 97 D CB -0.325 40.488 40.800 0.023 0.000 0.435 97 D HN 0.120 nan 8.370 nan 0.000 0.789 98 K N 0.065 120.490 120.400 0.041 0.000 2.036 98 K HA 0.148 4.468 4.320 -0.000 0.000 0.246 98 K C -1.289 175.357 176.600 0.077 0.000 1.148 98 K CA 0.191 56.511 56.287 0.056 0.000 1.200 98 K CB -0.332 32.198 32.500 0.050 0.000 0.964 98 K HN 0.106 nan 8.250 nan 0.000 0.364 99 V N 6.109 126.073 119.914 0.084 0.000 2.304 99 V HA 0.117 4.237 4.120 -0.000 0.000 0.278 99 V C -0.688 175.490 176.094 0.139 0.000 1.018 99 V CA -1.143 61.214 62.300 0.095 0.000 0.814 99 V CB 0.357 32.217 31.823 0.060 0.000 1.021 99 V HN 0.476 nan 8.190 nan 0.000 0.440 100 Y N 4.511 124.837 120.300 0.045 0.000 2.393 100 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 100 Y C 0.466 176.403 175.900 0.062 0.000 1.029 100 Y CA 0.143 58.274 58.100 0.051 0.000 1.239 100 Y CB 0.933 39.431 38.460 0.064 0.000 1.170 100 Y HN 0.573 nan 8.280 nan 0.000 0.515 101 T N 7.719 122.128 114.554 -0.242 0.000 2.943 101 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 101 T C -1.066 173.390 174.700 -0.406 0.000 1.015 101 T CA -0.896 61.056 62.100 -0.246 0.000 1.042 101 T CB 0.553 69.361 68.868 -0.100 0.000 1.055 101 T HN 0.690 nan 8.240 nan 0.000 0.500 102 R N 1.945 122.363 120.500 -0.137 0.000 2.772 102 R HA 0.248 4.588 4.340 -0.000 0.000 0.288 102 R C -1.930 174.468 176.300 0.163 0.000 1.365 102 R CA -0.793 55.246 56.100 -0.102 0.000 1.023 102 R CB 0.321 30.461 30.300 -0.267 0.000 1.261 102 R HN 0.418 nan 8.270 nan 0.000 0.422 103 Y N 2.708 122.921 120.300 -0.145 0.000 2.594 103 Y HA 0.129 4.678 4.550 -0.000 0.000 0.342 103 Y C 1.578 177.412 175.900 -0.111 0.000 1.010 103 Y CA -0.959 57.066 58.100 -0.124 0.000 1.270 103 Y CB 0.625 39.018 38.460 -0.112 0.000 1.125 103 Y HN 0.696 nan 8.280 nan 0.000 0.513 104 T N -0.232 114.306 114.554 -0.026 0.000 2.920 104 T HA 0.062 4.412 4.350 -0.000 0.000 0.422 104 T C 1.370 176.035 174.700 -0.058 0.000 1.073 104 T CA -0.013 62.053 62.100 -0.055 0.000 1.131 104 T CB -0.208 68.606 68.868 -0.091 0.000 1.218 104 T HN 0.735 nan 8.240 nan 0.000 0.513 105 G N -0.380 108.384 108.800 -0.060 0.000 2.518 105 G HA2 0.041 4.001 3.960 -0.000 0.000 0.467 105 G HA3 0.041 4.001 3.960 -0.000 0.000 0.467 105 G C -0.167 174.692 174.900 -0.069 0.000 1.268 105 G CA 0.112 45.190 45.100 -0.037 0.000 1.268 105 G HN 1.163 nan 8.290 nan 0.000 0.728 106 Y N -0.260 120.038 120.300 -0.004 0.000 2.916 106 Y HA 0.034 4.584 4.550 -0.000 0.000 0.344 106 Y C 1.240 177.138 175.900 -0.002 0.000 1.282 106 Y CA -0.002 58.098 58.100 -0.000 0.000 1.604 106 Y CB 0.143 38.601 38.460 -0.004 0.000 1.207 106 Y HN 0.339 nan 8.280 nan 0.000 0.561 107 Q N 5.224 124.582 119.800 -0.737 0.000 1.864 107 Q HA 0.060 4.400 4.340 -0.000 0.000 0.119 107 Q C 0.906 176.246 176.000 -1.099 0.000 0.689 107 Q CA 0.964 56.360 55.803 -0.679 0.000 1.071 107 Q CB -0.935 27.709 28.738 -0.155 0.000 1.364 107 Q HN 0.813 nan 8.270 nan 0.000 0.335 108 G N -0.385 107.494 108.800 -1.536 0.000 3.401 108 G HA2 0.380 4.340 3.960 -0.000 0.000 0.251 108 G HA3 0.380 4.340 3.960 -0.000 0.000 0.251 108 G C 0.757 175.469 174.900 -0.313 0.000 0.960 108 G CA -0.060 44.616 45.100 -0.706 0.000 1.900 108 G HN 0.556 nan 8.290 nan 0.000 0.645 109 G N 0.298 108.924 108.800 -0.291 0.000 2.132 109 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.228 109 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.228 109 G C 0.691 175.411 174.900 -0.301 0.000 1.000 109 G CA 0.035 45.000 45.100 -0.226 0.000 0.693 109 G HN 0.648 nan 8.290 nan 0.000 0.515 110 L N 0.397 121.393 121.223 -0.378 0.000 2.862 110 L HA 0.212 4.552 4.340 -0.000 0.000 0.240 110 L C 1.186 177.645 176.870 -0.685 0.000 1.283 110 L CA 0.419 55.025 54.840 -0.391 0.000 1.117 110 L CB -0.607 41.264 42.059 -0.313 0.000 1.444 110 L HN 0.505 nan 8.230 nan 0.000 0.456 111 K N -0.154 119.678 120.400 -0.947 0.000 2.184 111 K HA 0.348 4.668 4.320 -0.000 0.000 0.259 111 K C -0.434 175.613 176.600 -0.922 0.000 1.119 111 K CA -0.244 54.885 56.287 -1.931 0.000 0.991 111 K CB 0.298 32.114 32.500 -1.141 0.000 1.522 111 K HN -0.121 nan 8.250 nan 0.000 0.405 112 T N 3.144 117.334 114.554 -0.607 0.000 2.767 112 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 112 T C -0.831 173.831 174.700 -0.063 0.000 0.973 112 T CA -0.714 61.254 62.100 -0.219 0.000 0.996 112 T CB 1.045 69.815 68.868 -0.163 0.000 0.927 112 T HN 0.574 nan 8.240 nan 0.000 0.456 113 E N 1.282 121.456 120.200 -0.043 0.000 2.248 113 E HA 0.643 4.993 4.350 -0.000 0.000 0.267 113 E C -0.606 175.995 176.600 0.002 0.000 0.877 113 E CA -1.056 55.338 56.400 -0.009 0.000 0.759 113 E CB 1.463 31.184 29.700 0.035 0.000 1.182 113 E HN 0.586 nan 8.360 nan 0.000 0.418 114 T N -1.358 113.216 114.554 0.033 0.000 2.916 114 T HA 0.780 5.130 4.350 -0.000 0.000 0.298 114 T C -0.194 174.573 174.700 0.111 0.000 1.031 114 T CA -1.003 61.145 62.100 0.080 0.000 0.993 114 T CB 1.493 70.436 68.868 0.125 0.000 1.045 114 T HN 0.640 nan 8.240 nan 0.000 0.454 115 A N 2.278 125.148 122.820 0.084 0.000 2.498 115 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 115 A C 1.534 179.172 177.584 0.090 0.000 1.068 115 A CA -0.397 51.686 52.037 0.076 0.000 0.766 115 A CB 0.134 19.166 19.000 0.053 0.000 1.003 115 A HN 0.923 nan 8.150 nan 0.000 0.497 116 R N 0.548 121.096 120.500 0.081 0.000 2.120 116 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 116 R C 1.870 178.200 176.300 0.050 0.000 1.123 116 R CA 2.096 58.238 56.100 0.070 0.000 0.975 116 R CB -0.369 29.963 30.300 0.052 0.000 0.866 116 R HN 0.946 nan 8.270 nan 0.000 0.446 117 E N -0.668 119.558 120.200 0.043 0.000 2.106 117 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 117 E C 1.485 178.107 176.600 0.038 0.000 0.984 117 E CA 1.050 57.469 56.400 0.032 0.000 0.806 117 E CB -0.139 29.577 29.700 0.027 0.000 0.750 117 E HN 0.373 nan 8.360 nan 0.000 0.458 118 A N 0.737 123.588 122.820 0.051 0.000 2.186 118 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 118 A C 1.431 179.058 177.584 0.072 0.000 1.159 118 A CA 0.588 52.660 52.037 0.059 0.000 0.680 118 A CB -0.405 18.637 19.000 0.070 0.000 0.787 118 A HN 0.298 nan 8.150 nan 0.000 0.467 119 L N 0.548 121.812 121.223 0.068 0.000 2.934 119 L HA 0.145 4.485 4.340 -0.000 0.000 0.233 119 L C 0.634 177.523 176.870 0.032 0.000 1.358 119 L CA -0.206 54.674 54.840 0.066 0.000 1.233 119 L CB 0.056 42.145 42.059 0.050 0.000 1.594 119 L HN 0.173 nan 8.230 nan 0.000 0.439 120 S N -1.034 114.681 115.700 0.025 0.000 2.578 120 S HA 0.148 4.618 4.470 -0.000 0.000 0.231 120 S C 1.479 176.065 174.600 -0.024 0.000 0.994 120 S CA -0.248 57.951 58.200 -0.001 0.000 0.956 120 S CB 0.424 63.627 63.200 0.005 0.000 0.870 120 S HN 0.445 nan 8.310 nan 0.000 0.494 121 K N 0.732 121.129 120.400 -0.004 0.000 2.190 121 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 121 K C 0.002 176.462 176.600 -0.233 0.000 1.045 121 K CA 0.598 56.856 56.287 -0.049 0.000 0.976 121 K CB 0.244 32.809 32.500 0.109 0.000 0.849 121 K HN 0.239 nan 8.250 nan 0.000 0.468 122 H N -0.150 118.922 119.070 0.004 0.000 2.699 122 H HA 0.165 4.721 4.556 -0.000 0.000 0.256 122 H C -2.371 172.924 175.328 -0.054 0.000 1.376 122 H CA -1.408 54.628 56.048 -0.020 0.000 1.549 122 H CB 1.762 31.520 29.762 -0.005 0.000 1.686 122 H HN -0.021 nan 8.280 nan 0.000 0.550 123 P HA -0.116 nan 4.420 nan 0.000 0.217 123 P C 1.198 178.459 177.300 -0.065 0.000 1.150 123 P CA 1.017 64.101 63.100 -0.027 0.000 0.832 123 P CB 0.566 32.249 31.700 -0.028 0.000 0.787 124 E N -0.745 119.418 120.200 -0.062 0.000 2.284 124 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 124 E C 1.898 178.366 176.600 -0.221 0.000 1.008 124 E CA 1.057 57.383 56.400 -0.124 0.000 0.829 124 E CB -0.366 29.265 29.700 -0.115 0.000 0.744 124 E HN 0.175 nan 8.360 nan 0.000 0.491 125 R N -0.256 120.099 120.500 -0.241 0.000 2.090 125 R HA 0.089 4.429 4.340 -0.000 0.000 0.219 125 R C 2.332 178.374 176.300 -0.431 0.000 1.100 125 R CA 0.501 56.282 56.100 -0.532 0.000 0.991 125 R CB -1.045 29.006 30.300 -0.415 0.000 0.893 125 R HN 0.123 nan 8.270 nan 0.000 0.443 126 V N 1.805 121.568 119.914 -0.253 0.000 2.428 126 V HA -0.278 3.841 4.120 -0.000 0.000 0.255 126 V C 2.021 178.027 176.094 -0.148 0.000 1.080 126 V CA 1.712 63.897 62.300 -0.192 0.000 1.083 126 V CB -0.446 31.317 31.823 -0.101 0.000 0.665 126 V HN 0.067 nan 8.190 nan 0.000 0.461 127 I N -0.715 119.766 120.570 -0.149 0.000 2.490 127 I HA -0.065 4.105 4.170 -0.000 0.000 0.234 127 I C 2.357 178.423 176.117 -0.086 0.000 1.066 127 I CA 1.390 62.629 61.300 -0.100 0.000 1.405 127 I CB -0.897 37.042 38.000 -0.101 0.000 1.191 127 I HN 0.248 nan 8.210 nan 0.000 0.433 128 E N 0.542 120.646 120.200 -0.159 0.000 2.181 128 E HA -0.321 4.029 4.350 -0.000 0.000 0.225 128 E C 0.798 177.531 176.600 0.222 0.000 1.073 128 E CA 2.121 58.477 56.400 -0.074 0.000 0.916 128 E CB -0.281 29.234 29.700 -0.308 0.000 0.793 128 E HN 0.652 nan 8.360 nan 0.000 0.472 129 H N -1.933 117.176 119.070 0.064 0.000 2.672 129 H HA 0.464 5.020 4.556 -0.000 0.000 0.262 129 H C 0.070 175.385 175.328 -0.021 0.000 1.577 129 H CA -0.117 55.945 56.048 0.022 0.000 1.183 129 H CB 0.642 30.344 29.762 -0.100 0.000 1.546 129 H HN 0.232 nan 8.280 nan 0.000 0.502 130 A N 0.096 122.990 122.820 0.124 0.000 2.691 130 A HA 0.131 4.450 4.320 -0.000 0.000 0.185 130 A C 0.902 178.536 177.584 0.084 0.000 1.435 130 A CA -0.070 52.007 52.037 0.067 0.000 1.075 130 A CB 0.279 19.286 19.000 0.012 0.000 1.297 130 A HN 0.322 nan 8.150 nan 0.000 0.502 131 V N -1.246 118.752 119.914 0.140 0.000 3.359 131 V HA 0.156 4.276 4.120 -0.000 0.000 0.245 131 V C 1.749 177.984 176.094 0.235 0.000 1.247 131 V CA 0.845 63.228 62.300 0.139 0.000 1.145 131 V CB -0.318 31.559 31.823 0.090 0.000 0.906 131 V HN 0.473 nan 8.190 nan 0.000 0.464 132 F N 2.620 122.636 119.950 0.109 0.000 2.269 132 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 132 F C 2.128 177.889 175.800 -0.064 0.000 1.082 132 F CA 1.251 59.190 58.000 -0.102 0.000 1.360 132 F CB -0.982 37.677 39.000 -0.569 0.000 1.041 132 F HN 0.191 nan 8.300 nan 0.000 0.512 133 G N -0.252 108.652 108.800 0.173 0.000 2.418 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G C 1.535 176.470 174.900 0.058 0.000 1.158 133 G CA 0.685 45.824 45.100 0.066 0.000 0.771 133 G HN 0.356 nan 8.290 nan 0.000 0.545 134 M N 0.444 120.091 119.600 0.080 0.000 2.568 134 M HA 0.362 4.842 4.480 -0.000 0.000 0.226 134 M C -0.113 176.225 176.300 0.063 0.000 1.148 134 M CA 0.128 55.461 55.300 0.054 0.000 1.007 134 M CB 0.166 32.791 32.600 0.041 0.000 1.651 134 M HN -0.010 nan 8.290 nan 0.000 0.488 135 L N -0.324 120.962 121.223 0.105 0.000 2.334 135 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 135 L C -2.096 174.816 176.870 0.071 0.000 1.018 135 L CA -2.248 52.660 54.840 0.112 0.000 0.811 135 L CB 0.999 43.191 42.059 0.220 0.000 1.271 135 L HN -0.175 nan 8.230 nan 0.000 0.443 136 P HA -0.041 nan 4.420 nan 0.000 0.267 136 P C -0.308 176.984 177.300 -0.013 0.000 1.195 136 P CA 0.150 63.259 63.100 0.014 0.000 0.773 136 P CB 0.563 32.273 31.700 0.017 0.000 0.837 137 K N 0.756 121.126 120.400 -0.051 0.000 2.358 137 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 137 K C 0.950 177.489 176.600 -0.102 0.000 1.025 137 K CA -0.011 56.210 56.287 -0.111 0.000 1.104 137 K CB 0.147 32.581 32.500 -0.109 0.000 0.855 137 K HN 0.626 nan 8.250 nan 0.000 0.531 138 G N -0.099 108.667 108.800 -0.056 0.000 2.606 138 G HA2 0.110 4.070 3.960 -0.000 0.000 0.262 138 G HA3 0.110 4.070 3.960 -0.000 0.000 0.262 138 G C 0.348 175.232 174.900 -0.027 0.000 1.394 138 G CA -0.461 44.613 45.100 -0.044 0.000 1.044 138 G HN 0.055 nan 8.290 nan 0.000 0.553 139 R N -0.656 119.835 120.500 -0.014 0.000 2.179 139 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 139 R C 2.574 178.886 176.300 0.020 0.000 1.119 139 R CA 2.280 58.381 56.100 0.002 0.000 0.915 139 R CB -0.811 29.491 30.300 0.004 0.000 0.870 139 R HN 0.701 nan 8.270 nan 0.000 0.432 140 Q N -0.072 119.739 119.800 0.018 0.000 2.002 140 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 140 Q C 2.215 178.246 176.000 0.051 0.000 0.988 140 Q CA 2.084 57.902 55.803 0.026 0.000 0.843 140 Q CB -0.540 28.206 28.738 0.014 0.000 0.908 140 Q HN 0.488 nan 8.270 nan 0.000 0.420 141 G N 0.791 109.622 108.800 0.052 0.000 2.624 141 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 141 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 141 G C 1.409 176.452 174.900 0.239 0.000 1.169 141 G CA 1.328 46.492 45.100 0.106 0.000 0.771 141 G HN 0.392 nan 8.290 nan 0.000 0.598 142 R N 0.540 121.135 120.500 0.158 0.000 2.081 142 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 142 R C 3.003 179.480 176.300 0.295 0.000 1.131 142 R CA 1.104 57.375 56.100 0.284 0.000 0.960 142 R CB -0.515 29.839 30.300 0.090 0.000 0.856 142 R HN 0.357 nan 8.270 nan 0.000 0.436 143 A N 0.906 123.813 122.820 0.146 0.000 2.131 143 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 143 A C 2.030 179.642 177.584 0.047 0.000 1.158 143 A CA 1.283 53.372 52.037 0.087 0.000 0.665 143 A CB -0.422 18.607 19.000 0.047 0.000 0.795 143 A HN 0.237 nan 8.150 nan 0.000 0.460 144 M N -2.531 117.117 119.600 0.080 0.000 2.388 144 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 144 M C 1.938 178.169 176.300 -0.114 0.000 1.088 144 M CA 0.957 56.246 55.300 -0.019 0.000 1.134 144 M CB -0.235 32.380 32.600 0.026 0.000 1.384 144 M HN 0.540 nan 8.290 nan 0.000 0.447 145 H N 0.495 119.352 119.070 -0.355 0.000 2.518 145 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 145 H C 1.756 176.845 175.328 -0.398 0.000 1.051 145 H CA 1.532 57.107 56.048 -0.788 0.000 1.280 145 H CB -0.176 28.471 29.762 -1.859 0.000 1.380 145 H HN 0.216 nan 8.280 nan 0.000 0.566 146 T N -0.084 114.375 114.554 -0.160 0.000 2.684 146 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 146 T C 2.074 176.689 174.700 -0.141 0.000 1.036 146 T CA 1.628 63.670 62.100 -0.096 0.000 1.148 146 T CB -0.032 68.830 68.868 -0.010 0.000 0.863 146 T HN 0.426 nan 8.240 nan 0.000 0.436 147 R N 0.309 120.613 120.500 -0.328 0.000 2.081 147 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 147 R C 0.941 177.051 176.300 -0.316 0.000 1.131 147 R CA 0.320 56.111 56.100 -0.514 0.000 0.960 147 R CB -0.764 28.910 30.300 -1.044 0.000 0.856 147 R HN 0.272 nan 8.270 nan 0.000 0.436 148 L N 2.289 123.292 121.223 -0.367 0.000 2.525 148 L HA 0.007 4.347 4.340 -0.000 0.000 0.278 148 L C -0.732 175.966 176.870 -0.287 0.000 1.218 148 L CA 0.856 55.480 54.840 -0.359 0.000 0.878 148 L CB 0.333 42.078 42.059 -0.524 0.000 1.127 148 L HN -0.011 nan 8.230 nan 0.000 0.492 149 K N 5.542 125.843 120.400 -0.164 0.000 2.740 149 K HA 0.380 4.700 4.320 -0.000 0.000 0.246 149 K C -1.368 175.230 176.600 -0.003 0.000 1.021 149 K CA -0.660 55.596 56.287 -0.052 0.000 1.021 149 K CB 1.496 34.101 32.500 0.174 0.000 1.233 149 K HN 0.440 nan 8.250 nan 0.000 0.497 150 V N 2.296 122.080 119.914 -0.217 0.000 2.743 150 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 150 V C -0.715 175.079 176.094 -0.500 0.000 1.057 150 V CA -0.396 61.792 62.300 -0.186 0.000 1.006 150 V CB 0.454 32.159 31.823 -0.197 0.000 1.024 150 V HN 0.483 nan 8.190 nan 0.000 0.473 151 Y N 0.483 120.745 120.300 -0.063 0.000 2.401 151 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 151 Y C 0.495 176.368 175.900 -0.044 0.000 1.071 151 Y CA -0.603 57.470 58.100 -0.045 0.000 1.049 151 Y CB 2.013 40.442 38.460 -0.052 0.000 1.239 151 Y HN 0.594 nan 8.280 nan 0.000 0.437 152 A N 1.810 124.668 122.820 0.063 0.000 2.276 152 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 152 A C 1.173 178.793 177.584 0.059 0.000 1.230 152 A CA 0.912 52.971 52.037 0.035 0.000 0.844 152 A CB -0.730 18.270 19.000 0.001 0.000 0.860 152 A HN 0.896 nan 8.150 nan 0.000 0.486 153 G N -0.607 108.251 108.800 0.097 0.000 3.075 153 G HA2 0.525 4.485 3.960 -0.000 0.000 0.156 153 G HA3 0.525 4.485 3.960 -0.000 0.000 0.156 153 G C 0.298 175.209 174.900 0.019 0.000 1.403 153 G CA 0.531 45.686 45.100 0.090 0.000 1.033 153 G HN 0.348 nan 8.290 nan 0.000 0.589 154 E N -2.421 117.753 120.200 -0.042 0.000 3.542 154 E HA 0.149 4.498 4.350 -0.000 0.000 0.228 154 E C 1.805 178.361 176.600 -0.074 0.000 1.260 154 E CA 0.416 56.775 56.400 -0.069 0.000 1.344 154 E CB -0.617 29.052 29.700 -0.051 0.000 2.701 154 E HN 0.331 nan 8.360 nan 0.000 0.629 155 T N 0.281 114.735 114.554 -0.166 0.000 2.588 155 T HA -0.175 4.175 4.350 -0.000 0.000 0.261 155 T C 1.519 176.153 174.700 -0.109 0.000 1.069 155 T CA 2.037 64.075 62.100 -0.103 0.000 1.172 155 T CB -0.804 67.894 68.868 -0.284 0.000 0.863 155 T HN 0.312 nan 8.240 nan 0.000 0.408 156 H N 1.342 120.433 119.070 0.035 0.000 2.444 156 H HA -0.076 4.480 4.556 -0.000 0.000 0.294 156 H C -0.342 174.957 175.328 -0.049 0.000 1.125 156 H CA 1.940 57.991 56.048 0.006 0.000 1.230 156 H CB -2.178 27.594 29.762 0.015 0.000 1.361 156 H HN 0.465 nan 8.280 nan 0.000 0.508 157 P HA -0.110 nan 4.420 nan 0.000 0.214 157 P C 1.451 178.528 177.300 -0.373 0.000 1.162 157 P CA 1.204 64.125 63.100 -0.298 0.000 0.879 157 P CB -0.153 31.340 31.700 -0.344 0.000 0.786 158 H N -0.960 118.015 119.070 -0.159 0.000 2.554 158 H HA -0.034 4.522 4.556 -0.000 0.000 0.292 158 H C 1.662 176.925 175.328 -0.110 0.000 1.066 158 H CA 1.004 56.978 56.048 -0.124 0.000 1.206 158 H CB -0.483 29.227 29.762 -0.086 0.000 1.351 158 H HN 0.165 nan 8.280 nan 0.000 0.598 159 S N 0.174 115.855 115.700 -0.032 0.000 2.387 159 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 159 S C 1.957 176.512 174.600 -0.075 0.000 1.041 159 S CA 0.424 58.609 58.200 -0.026 0.000 0.959 159 S CB 0.114 63.318 63.200 0.007 0.000 0.843 159 S HN 0.475 nan 8.310 nan 0.000 0.488 160 A N 1.607 124.338 122.820 -0.149 0.000 2.358 160 A HA 0.170 4.490 4.320 -0.000 0.000 0.232 160 A C -0.033 177.459 177.584 -0.152 0.000 1.498 160 A CA 0.142 52.091 52.037 -0.145 0.000 1.400 160 A CB -0.587 18.289 19.000 -0.208 0.000 0.852 160 A HN 0.525 nan 8.150 nan 0.000 0.605 161 Q N -0.453 119.278 119.800 -0.116 0.000 2.709 161 Q HA 0.258 4.598 4.340 -0.000 0.000 0.232 161 Q C -0.521 175.407 176.000 -0.119 0.000 0.856 161 Q CA -0.192 55.553 55.803 -0.097 0.000 0.788 161 Q CB 1.413 30.135 28.738 -0.027 0.000 1.386 161 Q HN 0.439 nan 8.270 nan 0.000 0.453 162 K N 0.480 120.757 120.400 -0.205 0.000 2.374 162 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 162 K C -1.612 174.841 176.600 -0.245 0.000 1.040 162 K CA -0.290 55.883 56.287 -0.190 0.000 1.085 162 K CB 0.521 32.920 32.500 -0.169 0.000 0.873 162 K HN 0.459 nan 8.250 nan 0.000 0.539 163 P HA 0.219 nan 4.420 nan 0.000 0.341 163 P C -0.324 176.861 177.300 -0.191 0.000 1.255 163 P CA -0.598 62.282 63.100 -0.368 0.000 0.790 163 P CB 0.589 31.855 31.700 -0.723 0.000 1.437 164 Q N -0.671 119.078 119.800 -0.086 0.000 2.839 164 Q HA 0.204 4.544 4.340 -0.000 0.000 0.229 164 Q C 0.325 176.407 176.000 0.137 0.000 1.140 164 Q CA 0.577 56.406 55.803 0.044 0.000 1.077 164 Q CB -0.229 28.571 28.738 0.104 0.000 1.335 164 Q HN 0.404 nan 8.270 nan 0.000 0.610 165 V N -3.180 116.822 119.914 0.147 0.000 5.434 165 V HA 0.170 4.290 4.120 -0.000 0.000 0.777 165 V C -0.217 175.949 176.094 0.119 0.000 2.226 165 V CA -0.420 61.988 62.300 0.180 0.000 3.896 165 V CB -0.678 31.240 31.823 0.158 0.000 0.558 165 V HN 0.552 nan 8.190 nan 0.000 0.620 166 L N 1.648 122.935 121.223 0.107 0.000 2.774 166 L HA 0.139 4.479 4.340 -0.000 0.000 0.284 166 L C 1.085 177.994 176.870 0.065 0.000 1.149 166 L CA 0.559 55.442 54.840 0.072 0.000 1.069 166 L CB -0.078 42.022 42.059 0.068 0.000 1.407 166 L HN 0.453 nan 8.230 nan 0.000 0.460 167 K N 2.610 123.046 120.400 0.060 0.000 2.021 167 K HA -0.004 4.316 4.320 -0.000 0.000 0.238 167 K C 0.787 177.412 176.600 0.041 0.000 1.149 167 K CA -0.102 56.219 56.287 0.057 0.000 1.105 167 K CB 0.035 32.569 32.500 0.056 0.000 1.246 167 K HN 0.555 nan 8.250 nan 0.000 0.307 168 T N 1.636 116.211 114.554 0.036 0.000 3.843 168 T HA 0.026 4.376 4.350 -0.000 0.000 0.227 168 T C 0.383 175.097 174.700 0.023 0.000 1.043 168 T CA -0.867 61.252 62.100 0.031 0.000 1.012 168 T CB -0.244 68.643 68.868 0.031 0.000 1.279 168 T HN 0.643 nan 8.240 nan 0.000 0.730 169 Q N 0.799 120.613 119.800 0.023 0.000 2.448 169 Q HA 0.005 4.345 4.340 -0.000 0.000 0.336 169 Q C -1.795 174.213 176.000 0.014 0.000 1.277 169 Q CA -0.361 55.453 55.803 0.018 0.000 1.033 169 Q CB -0.437 28.312 28.738 0.019 0.000 1.286 169 Q HN 0.219 nan 8.270 nan 0.000 0.448 170 P HA -0.167 nan 4.420 nan 0.000 0.216 170 P C -0.308 176.999 177.300 0.012 0.000 1.057 170 P CA 0.991 64.095 63.100 0.007 0.000 0.932 170 P CB 0.111 31.814 31.700 0.005 0.000 0.567 171 L N 0.000 121.230 121.223 0.012 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.849 54.840 0.015 0.000 0.813 171 L CB 0.000 42.068 42.059 0.015 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502