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 3kld_1_B DATA FIRST_RESID 56 DATA SEQUENCE GDPYWAYSGA YGPEHWVTSS VScGGSHQSP IDILDHHARV XXXYQELQLD DATA SEQUENCE GFDNESSNKT WMKNTGKTVA ILLKDDYFVS GAGLPGRFKA EKVEFHWGHS DATA SEQUENCE NGSAGSEHSV NGRRFPVEMQ IFFYNPDDFD SFQTAISENR IIGAMAIFFQ DATA SEQUENCE VSPRDNSALD PIIHGLKGVV HHEKETFLDP FILRDLLPAS LGSYYRYTGS DATA SEQUENCE LTTPPcSEIV EWIVFRRPVP ISYHQLEAFY SIFTTEQQDH VKSVEYLRNN DATA SEQUENCE FRPQQALNDR VVSKS 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G C 0.000 174.903 174.900 0.006 0.000 0.946 56 G CA 0.000 45.102 45.100 0.004 0.000 0.502 57 D N 1.795 122.207 120.400 0.020 0.000 2.411 57 D HA 0.424 5.063 4.640 -0.000 0.000 0.239 57 D C -2.320 174.017 176.300 0.061 0.000 1.307 57 D CA -0.843 53.178 54.000 0.034 0.000 0.930 57 D CB 1.423 42.242 40.800 0.032 0.000 1.395 57 D HN 0.219 nan 8.370 nan 0.000 0.536 58 P HA 0.179 nan 4.420 nan 0.000 0.274 58 P C -0.436 176.958 177.300 0.157 0.000 1.231 58 P CA -0.428 62.738 63.100 0.110 0.000 0.790 58 P CB 0.469 32.237 31.700 0.112 0.000 0.951 59 Y N 3.390 123.677 120.300 -0.021 0.000 2.497 59 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 59 Y C -0.113 175.813 175.900 0.043 0.000 1.199 59 Y CA 0.143 58.169 58.100 -0.124 0.000 1.425 59 Y CB 0.380 38.643 38.460 -0.328 0.000 1.291 59 Y HN 0.503 nan 8.280 nan 0.000 0.562 60 W N 4.601 125.384 121.300 -0.862 0.000 3.137 60 W HA 0.814 5.474 4.660 -0.000 0.000 0.324 60 W C -2.107 173.949 176.519 -0.772 0.000 1.253 60 W CA -1.185 55.763 57.345 -0.662 0.000 1.183 60 W CB 0.918 29.971 29.460 -0.680 0.000 1.424 60 W HN 0.857 nan 8.180 nan 0.000 0.566 61 A N 0.875 123.660 122.820 -0.059 0.000 2.569 61 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 61 A C -1.612 176.135 177.584 0.272 0.000 1.136 61 A CA -0.705 51.253 52.037 -0.133 0.000 0.710 61 A CB 1.181 20.126 19.000 -0.091 0.000 1.303 61 A HN 0.629 nan 8.150 nan 0.000 0.413 62 Y N 1.058 121.507 120.300 0.249 0.000 2.471 62 Y HA 0.280 4.830 4.550 -0.000 0.000 0.286 62 Y C 1.212 177.145 175.900 0.055 0.000 1.188 62 Y CA 1.086 59.310 58.100 0.207 0.000 1.286 62 Y CB 0.122 38.621 38.460 0.064 0.000 1.072 62 Y HN 0.801 nan 8.280 nan 0.000 0.517 63 S N -2.574 113.241 115.700 0.193 0.000 2.636 63 S HA 0.738 5.208 4.470 -0.000 0.000 0.266 63 S C -0.115 174.566 174.600 0.134 0.000 1.147 63 S CA -0.522 57.748 58.200 0.117 0.000 0.815 63 S CB 1.345 64.591 63.200 0.077 0.000 1.119 63 S HN 0.754 nan 8.310 nan 0.000 0.470 64 G N 0.660 109.516 108.800 0.093 0.000 2.587 64 G HA2 0.351 4.311 3.960 -0.000 0.000 0.212 64 G HA3 0.351 4.311 3.960 -0.000 0.000 0.212 64 G C 0.792 175.684 174.900 -0.014 0.000 1.327 64 G CA 0.304 45.452 45.100 0.080 0.000 0.898 64 G HN 2.004 nan 8.290 nan 0.000 0.551 65 A N -1.455 121.324 122.820 -0.067 0.000 2.067 65 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 65 A C 1.529 178.712 177.584 -0.668 0.000 1.158 65 A CA 2.221 53.989 52.037 -0.449 0.000 0.661 65 A CB -0.244 18.528 19.000 -0.381 0.000 0.801 65 A HN 1.015 nan 8.150 nan 0.000 0.452 66 Y N -0.081 120.240 120.300 0.034 0.000 2.708 66 Y HA 0.395 4.945 4.550 -0.000 0.000 0.287 66 Y C 1.517 177.597 175.900 0.300 0.000 1.145 66 Y CA -0.576 57.636 58.100 0.187 0.000 1.249 66 Y CB -0.154 38.461 38.460 0.259 0.000 1.152 66 Y HN 0.254 nan 8.280 nan 0.000 0.532 67 G N 0.959 109.928 108.800 0.282 0.000 2.653 67 G HA2 0.124 4.084 3.960 -0.000 0.000 0.265 67 G HA3 0.124 4.084 3.960 -0.000 0.000 0.265 67 G C -1.625 173.227 174.900 -0.080 0.000 1.237 67 G CA -1.073 44.163 45.100 0.226 0.000 0.946 67 G HN 0.013 nan 8.290 nan 0.000 0.522 68 P HA -0.123 nan 4.420 nan 0.000 0.216 68 P C 1.494 178.271 177.300 -0.873 0.000 1.150 68 P CA 1.430 63.555 63.100 -1.625 0.000 0.843 68 P CB 0.242 31.280 31.700 -1.104 0.000 0.787 69 E N -1.350 118.587 120.200 -0.438 0.000 2.333 69 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 69 E C 1.344 177.706 176.600 -0.397 0.000 1.007 69 E CA 1.127 57.290 56.400 -0.394 0.000 0.845 69 E CB -0.373 29.088 29.700 -0.400 0.000 0.766 69 E HN 0.427 nan 8.360 nan 0.000 0.507 70 H N -2.249 116.747 119.070 -0.123 0.000 2.652 70 H HA 0.014 4.570 4.556 -0.000 0.000 0.274 70 H C 0.679 176.111 175.328 0.174 0.000 1.021 70 H CA 0.058 56.112 56.048 0.010 0.000 1.187 70 H CB 0.094 29.851 29.762 -0.009 0.000 1.505 70 H HN 0.282 nan 8.280 nan 0.000 0.530 71 W N 1.320 122.660 121.300 0.066 0.000 2.325 71 W HA -0.169 4.491 4.660 -0.000 0.000 0.299 71 W C 2.358 178.879 176.519 0.004 0.000 1.215 71 W CA 0.701 58.056 57.345 0.016 0.000 1.244 71 W CB -1.203 28.198 29.460 -0.098 0.000 1.140 71 W HN 0.027 nan 8.180 nan 0.000 0.523 72 V N 0.694 120.740 119.914 0.219 0.000 2.568 72 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 72 V C 1.940 178.094 176.094 0.099 0.000 1.072 72 V CA 2.728 65.097 62.300 0.117 0.000 1.084 72 V CB -0.707 31.149 31.823 0.055 0.000 0.676 72 V HN 0.139 nan 8.190 nan 0.000 0.469 73 T N -0.036 114.590 114.554 0.121 0.000 2.833 73 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 73 T C 1.750 176.517 174.700 0.112 0.000 1.054 73 T CA 1.952 64.116 62.100 0.108 0.000 1.135 73 T CB -0.170 68.773 68.868 0.124 0.000 0.869 73 T HN 0.642 nan 8.240 nan 0.000 0.466 74 S N -0.058 115.723 115.700 0.136 0.000 2.520 74 S HA 0.252 4.722 4.470 -0.000 0.000 0.219 74 S C 0.677 175.317 174.600 0.067 0.000 1.028 74 S CA -0.415 57.853 58.200 0.114 0.000 0.921 74 S CB 0.741 64.036 63.200 0.159 0.000 0.844 74 S HN 0.160 nan 8.310 nan 0.000 0.495 75 S N 1.714 117.449 115.700 0.058 0.000 2.395 75 S HA 0.258 4.728 4.470 -0.000 0.000 0.207 75 S C 0.841 175.457 174.600 0.027 0.000 1.454 75 S CA -0.394 57.812 58.200 0.009 0.000 1.211 75 S CB 1.247 64.407 63.200 -0.067 0.000 1.093 75 S HN 0.122 nan 8.310 nan 0.000 0.472 76 V N 1.578 121.506 119.914 0.024 0.000 2.720 76 V HA -0.116 4.003 4.120 -0.000 0.000 0.256 76 V C 2.092 178.199 176.094 0.022 0.000 1.082 76 V CA 1.709 64.025 62.300 0.027 0.000 1.101 76 V CB -0.582 31.253 31.823 0.018 0.000 0.693 76 V HN 0.701 nan 8.190 nan 0.000 0.479 77 S N -0.969 114.738 115.700 0.012 0.000 2.474 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 77 S C 1.819 176.440 174.600 0.036 0.000 0.997 77 S CA 1.255 59.464 58.200 0.014 0.000 0.949 77 S CB -0.511 62.689 63.200 0.000 0.000 0.766 77 S HN 0.706 nan 8.310 nan 0.000 0.517 78 c N 1.278 119.908 118.600 0.050 0.000 2.466 78 c HA 0.089 4.659 4.570 -0.000 0.000 0.283 78 c C 2.361 176.494 174.090 0.071 0.000 1.472 78 c CA 0.189 56.575 56.329 0.095 0.000 1.765 78 c CB -1.636 40.986 42.510 0.187 0.000 1.724 78 c HN 0.673 nan 8.230 nan 0.000 0.560 79 G N 0.101 108.930 108.800 0.048 0.000 3.141 79 G HA2 0.404 4.364 3.960 -0.000 0.000 0.218 79 G HA3 0.404 4.364 3.960 -0.000 0.000 0.218 79 G C 0.854 175.772 174.900 0.029 0.000 1.170 79 G CA 0.562 45.679 45.100 0.028 0.000 0.769 79 G HN 0.577 nan 8.290 nan 0.000 0.546 80 G N 0.159 108.984 108.800 0.042 0.000 2.631 80 G HA2 0.326 4.286 3.960 -0.000 0.000 0.271 80 G HA3 0.326 4.286 3.960 -0.000 0.000 0.271 80 G C 1.092 176.032 174.900 0.068 0.000 1.302 80 G CA 0.579 45.706 45.100 0.044 0.000 1.002 80 G HN 0.543 nan 8.290 nan 0.000 0.519 81 S N -2.712 113.041 115.700 0.088 0.000 2.559 81 S HA 0.193 4.663 4.470 -0.000 0.000 0.226 81 S C 0.559 175.349 174.600 0.316 0.000 1.000 81 S CA -0.260 58.027 58.200 0.144 0.000 0.948 81 S CB -0.048 63.218 63.200 0.110 0.000 0.870 81 S HN 0.642 nan 8.310 nan 0.000 0.497 82 H N 1.457 120.571 119.070 0.073 0.000 2.534 82 H HA 0.359 4.915 4.556 -0.000 0.000 0.250 82 H C -0.265 175.150 175.328 0.144 0.000 1.256 82 H CA -0.632 55.483 56.048 0.112 0.000 1.000 82 H CB 0.381 30.206 29.762 0.104 0.000 1.801 82 H HN 0.330 nan 8.280 nan 0.000 0.569 83 Q N 0.669 120.599 119.800 0.217 0.000 2.212 83 Q HA 0.398 4.738 4.340 -0.000 0.000 0.238 83 Q C -0.133 175.983 176.000 0.193 0.000 0.955 83 Q CA -0.273 55.639 55.803 0.181 0.000 0.906 83 Q CB 2.355 31.161 28.738 0.113 0.000 1.215 83 Q HN 0.281 nan 8.270 nan 0.000 0.478 84 S N 1.556 117.366 115.700 0.184 0.000 2.600 84 S HA 0.686 5.156 4.470 -0.000 0.000 0.300 84 S C -2.381 172.196 174.600 -0.038 0.000 1.087 84 S CA -1.091 57.166 58.200 0.095 0.000 0.965 84 S CB 2.227 65.531 63.200 0.173 0.000 1.089 84 S HN 0.446 nan 8.310 nan 0.000 0.496 85 P HA 0.651 nan 4.420 nan 0.000 0.287 85 P C -1.128 175.968 177.300 -0.340 0.000 1.296 85 P CA -0.747 61.997 63.100 -0.593 0.000 0.811 85 P CB 0.740 31.792 31.700 -1.080 0.000 1.211 86 I N -4.123 116.249 120.570 -0.329 0.000 3.074 86 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 86 I C -0.954 175.061 176.117 -0.171 0.000 1.153 86 I CA -1.244 59.918 61.300 -0.230 0.000 0.993 86 I CB 2.164 39.962 38.000 -0.336 0.000 1.237 86 I HN 0.040 nan 8.210 nan 0.000 0.443 87 D N 3.045 123.347 120.400 -0.163 0.000 2.308 87 D HA 0.466 5.106 4.640 -0.000 0.000 0.251 87 D C -0.837 175.337 176.300 -0.209 0.000 1.127 87 D CA 0.008 53.920 54.000 -0.148 0.000 0.876 87 D CB 1.082 41.806 40.800 -0.128 0.000 1.176 87 D HN 0.517 nan 8.370 nan 0.000 0.446 88 I N 4.540 124.964 120.570 -0.242 0.000 2.328 88 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 88 I C -0.344 175.558 176.117 -0.357 0.000 1.012 88 I CA -0.658 60.416 61.300 -0.376 0.000 1.195 88 I CB 1.016 38.657 38.000 -0.599 0.000 1.350 88 I HN 0.251 nan 8.210 nan 0.000 0.464 89 L N 6.123 127.145 121.223 -0.334 0.000 2.261 89 L HA 0.184 4.524 4.340 -0.000 0.000 0.289 89 L C 1.051 177.659 176.870 -0.436 0.000 1.059 89 L CA -0.169 54.424 54.840 -0.412 0.000 0.816 89 L CB 0.969 42.677 42.059 -0.586 0.000 1.191 89 L HN 0.584 nan 8.230 nan 0.000 0.431 90 D N 1.397 121.651 120.400 -0.245 0.000 2.149 90 D HA -0.250 4.390 4.640 -0.000 0.000 0.198 90 D C 2.013 178.297 176.300 -0.028 0.000 0.990 90 D CA 1.465 55.445 54.000 -0.032 0.000 0.839 90 D CB 0.286 41.160 40.800 0.123 0.000 0.948 90 D HN 0.655 nan 8.370 nan 0.000 0.460 91 H N -1.988 117.041 119.070 -0.068 0.000 2.559 91 H HA 0.006 4.562 4.556 -0.000 0.000 0.273 91 H C 0.851 176.199 175.328 0.035 0.000 1.000 91 H CA 0.976 56.991 56.048 -0.055 0.000 1.195 91 H CB -0.612 29.076 29.762 -0.122 0.000 1.368 91 H HN 0.486 nan 8.280 nan 0.000 0.592 92 H N -0.065 118.835 119.070 -0.283 0.000 2.652 92 H HA 0.480 5.035 4.556 -0.000 0.000 0.274 92 H C 0.528 175.796 175.328 -0.099 0.000 1.021 92 H CA -0.114 55.827 56.048 -0.178 0.000 1.187 92 H CB 0.824 30.430 29.762 -0.261 0.000 1.505 92 H HN 0.376 nan 8.280 nan 0.000 0.530 93 A N 2.071 124.920 122.820 0.049 0.000 2.328 93 A HA 0.317 4.637 4.320 -0.000 0.000 0.284 93 A C 0.406 178.019 177.584 0.048 0.000 1.160 93 A CA -0.671 51.403 52.037 0.062 0.000 0.818 93 A CB 0.173 19.264 19.000 0.151 0.000 1.087 93 A HN 0.498 nan 8.150 nan 0.000 0.504 94 R N 1.749 122.260 120.500 0.018 0.000 2.560 94 R HA 0.591 4.931 4.340 -0.000 0.000 0.270 94 R C -0.545 175.710 176.300 -0.075 0.000 1.074 94 R CA -0.668 55.418 56.100 -0.024 0.000 1.140 94 R CB 0.352 30.629 30.300 -0.038 0.000 1.073 94 R HN 0.281 nan 8.270 nan 0.000 0.527 100 Q N 2.763 122.613 119.800 0.083 0.000 2.474 100 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 100 Q C 0.133 176.161 176.000 0.047 0.000 1.048 100 Q CA -0.232 55.598 55.803 0.045 0.000 0.922 100 Q CB 0.873 29.613 28.738 0.003 0.000 1.288 100 Q HN 0.822 nan 8.270 nan 0.000 0.484 101 E N 1.659 121.888 120.200 0.049 0.000 2.398 101 E HA 0.068 4.417 4.350 -0.000 0.000 0.263 101 E C -0.637 175.975 176.600 0.020 0.000 1.046 101 E CA -0.551 55.887 56.400 0.063 0.000 0.908 101 E CB 0.431 30.162 29.700 0.050 0.000 0.963 101 E HN 0.356 nan 8.360 nan 0.000 0.431 102 L N 3.099 124.342 121.223 0.033 0.000 2.500 102 L HA 0.018 4.357 4.340 -0.000 0.000 0.272 102 L C -0.524 176.313 176.870 -0.055 0.000 1.149 102 L CA 0.996 55.792 54.840 -0.073 0.000 0.897 102 L CB 0.101 42.090 42.059 -0.116 0.000 1.178 102 L HN 0.564 nan 8.230 nan 0.000 0.473 103 Q N 5.725 125.481 119.800 -0.072 0.000 2.333 103 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 103 Q C -1.191 174.765 176.000 -0.072 0.000 1.012 103 Q CA -0.750 55.023 55.803 -0.049 0.000 0.824 103 Q CB 2.348 31.077 28.738 -0.015 0.000 1.290 103 Q HN 0.564 nan 8.270 nan 0.000 0.449 104 L N 1.521 122.685 121.223 -0.097 0.000 2.334 104 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 104 L C -0.533 176.404 176.870 0.112 0.000 1.036 104 L CA -0.664 54.097 54.840 -0.132 0.000 0.807 104 L CB 1.327 43.116 42.059 -0.450 0.000 1.231 104 L HN 0.591 nan 8.230 nan 0.000 0.438 105 D N 0.790 121.390 120.400 0.334 0.000 2.788 105 D HA 0.528 5.168 4.640 -0.000 0.000 0.247 105 D C 0.494 177.086 176.300 0.486 0.000 1.236 105 D CA 0.543 54.752 54.000 0.347 0.000 0.898 105 D CB 1.712 42.688 40.800 0.295 0.000 1.401 105 D HN 0.669 nan 8.370 nan 0.000 0.549 106 G N 2.528 111.532 108.800 0.340 0.000 2.234 106 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.235 106 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.235 106 G C 1.006 176.089 174.900 0.306 0.000 0.997 106 G CA 0.186 45.407 45.100 0.201 0.000 0.623 106 G HN 0.471 nan 8.290 nan 0.000 0.514 107 F N 2.021 122.148 119.950 0.296 0.000 2.333 107 F HA 0.086 4.612 4.527 -0.000 0.000 0.300 107 F C 2.186 178.110 175.800 0.206 0.000 1.083 107 F CA 1.793 59.990 58.000 0.327 0.000 1.395 107 F CB 0.067 39.180 39.000 0.188 0.000 1.056 107 F HN 0.211 nan 8.300 nan 0.000 0.529 108 D N -0.811 119.768 120.400 0.298 0.000 2.348 108 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 108 D C 0.141 176.505 176.300 0.107 0.000 0.998 108 D CA 0.195 54.298 54.000 0.172 0.000 0.873 108 D CB -0.514 40.361 40.800 0.125 0.000 0.925 108 D HN 0.322 nan 8.370 nan 0.000 0.524 109 N N 1.596 120.349 118.700 0.089 0.000 2.518 109 N HA 0.038 4.778 4.740 -0.000 0.000 0.266 109 N C 0.112 175.613 175.510 -0.015 0.000 1.196 109 N CA -0.060 52.995 53.050 0.008 0.000 0.947 109 N CB 1.165 39.614 38.487 -0.064 0.000 1.098 109 N HN -0.010 nan 8.380 nan 0.000 0.450 110 E N 0.846 121.021 120.200 -0.042 0.000 2.414 110 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 110 E C -0.057 176.452 176.600 -0.152 0.000 1.000 110 E CA -0.261 56.089 56.400 -0.084 0.000 0.914 110 E CB 0.509 30.176 29.700 -0.054 0.000 0.948 110 E HN 0.583 nan 8.360 nan 0.000 0.444 111 S N 2.465 117.983 115.700 -0.303 0.000 2.568 111 S HA 0.070 4.540 4.470 -0.000 0.000 0.282 111 S C 0.273 174.777 174.600 -0.160 0.000 1.338 111 S CA -0.625 57.369 58.200 -0.344 0.000 1.045 111 S CB 1.211 63.887 63.200 -0.873 0.000 0.873 111 S HN 0.471 nan 8.310 nan 0.000 0.516 112 S N 1.547 117.196 115.700 -0.085 0.000 2.645 112 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 112 S C 1.042 175.653 174.600 0.019 0.000 1.258 112 S CA -0.346 57.835 58.200 -0.031 0.000 0.990 112 S CB 0.329 63.518 63.200 -0.018 0.000 0.967 112 S HN 0.891 nan 8.310 nan 0.000 0.556 113 N N 0.826 119.523 118.700 -0.005 0.000 2.550 113 N HA -0.081 4.658 4.740 -0.000 0.000 0.186 113 N C 0.754 176.244 175.510 -0.033 0.000 1.110 113 N CA 0.687 53.718 53.050 -0.031 0.000 0.912 113 N CB -0.503 37.910 38.487 -0.123 0.000 0.968 113 N HN 0.728 nan 8.380 nan 0.000 0.448 114 K N -0.517 119.926 120.400 0.072 0.000 2.418 114 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 114 K C 0.119 177.022 176.600 0.505 0.000 1.035 114 K CA 0.279 56.704 56.287 0.230 0.000 1.003 114 K CB 0.108 32.709 32.500 0.168 0.000 0.793 114 K HN 0.049 nan 8.250 nan 0.000 0.494 115 T N 2.709 117.502 114.554 0.398 0.000 2.916 115 T HA 0.084 4.433 4.350 -0.000 0.000 0.303 115 T C -0.392 174.660 174.700 0.586 0.000 1.025 115 T CA -0.108 62.246 62.100 0.424 0.000 1.142 115 T CB 0.286 69.332 68.868 0.296 0.000 0.947 115 T HN 0.315 nan 8.240 nan 0.000 0.544 116 W N 3.167 124.581 121.300 0.189 0.000 3.047 116 W HA 0.707 5.367 4.660 -0.000 0.000 0.341 116 W C -1.699 174.837 176.519 0.027 0.000 1.225 116 W CA -1.668 55.713 57.345 0.060 0.000 1.150 116 W CB 1.415 30.762 29.460 -0.188 0.000 1.470 116 W HN 0.579 nan 8.180 nan 0.000 0.578 117 M N 2.881 122.546 119.600 0.109 0.000 2.395 117 M HA 0.544 5.023 4.480 -0.000 0.000 0.307 117 M C -1.515 174.806 176.300 0.035 0.000 1.091 117 M CA -0.415 54.858 55.300 -0.045 0.000 0.919 117 M CB 2.647 35.241 32.600 -0.009 0.000 1.662 117 M HN 0.563 nan 8.290 nan 0.000 0.440 118 K N 3.010 123.377 120.400 -0.055 0.000 2.427 118 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 118 K C -1.331 175.321 176.600 0.086 0.000 0.931 118 K CA -0.740 55.587 56.287 0.065 0.000 0.793 118 K CB 1.425 33.944 32.500 0.031 0.000 1.211 118 K HN 0.776 nan 8.250 nan 0.000 0.426 119 N N 2.605 121.387 118.700 0.135 0.000 2.415 119 N HA 0.001 4.741 4.740 -0.000 0.000 0.246 119 N C 0.264 175.910 175.510 0.226 0.000 1.078 119 N CA 0.091 53.248 53.050 0.179 0.000 0.942 119 N CB 1.272 39.876 38.487 0.196 0.000 1.140 119 N HN 0.729 nan 8.380 nan 0.000 0.501 120 T N 0.409 115.076 114.554 0.189 0.000 3.129 120 T HA 0.220 4.570 4.350 -0.000 0.000 0.251 120 T C 1.277 176.047 174.700 0.117 0.000 1.117 120 T CA 0.515 62.724 62.100 0.183 0.000 1.034 120 T CB -0.102 68.832 68.868 0.110 0.000 0.968 120 T HN 0.579 nan 8.240 nan 0.000 0.526 121 G N 1.621 110.427 108.800 0.009 0.000 2.284 121 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 121 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 121 G C 1.038 175.818 174.900 -0.200 0.000 1.012 121 G CA 0.387 45.252 45.100 -0.392 0.000 0.618 121 G HN 0.476 nan 8.290 nan 0.000 0.521 122 K N -0.164 120.191 120.400 -0.075 0.000 2.365 122 K HA 0.403 4.723 4.320 -0.000 0.000 0.195 122 K C 0.993 177.673 176.600 0.133 0.000 1.079 122 K CA 1.263 57.579 56.287 0.048 0.000 0.979 122 K CB 0.540 33.074 32.500 0.057 0.000 0.929 122 K HN 0.578 nan 8.250 nan 0.000 0.523 123 T N -1.153 113.482 114.554 0.136 0.000 2.693 123 T HA 0.402 4.751 4.350 -0.000 0.000 0.304 123 T C -1.708 173.197 174.700 0.340 0.000 1.471 123 T CA -0.579 61.641 62.100 0.200 0.000 0.993 123 T CB 1.075 70.022 68.868 0.132 0.000 1.554 123 T HN -0.295 nan 8.240 nan 0.000 0.496 124 V N 2.010 122.218 119.914 0.489 0.000 2.398 124 V HA 0.811 4.931 4.120 -0.000 0.000 0.286 124 V C 0.348 176.628 176.094 0.309 0.000 1.026 124 V CA -0.393 62.100 62.300 0.321 0.000 0.868 124 V CB 0.875 32.821 31.823 0.205 0.000 0.982 124 V HN 1.065 nan 8.190 nan 0.000 0.443 125 A N 6.245 129.146 122.820 0.135 0.000 2.337 125 A HA 0.867 5.187 4.320 -0.000 0.000 0.329 125 A C -0.690 176.851 177.584 -0.070 0.000 1.146 125 A CA -0.585 51.474 52.037 0.036 0.000 0.800 125 A CB 0.795 19.762 19.000 -0.056 0.000 1.220 125 A HN 0.769 nan 8.150 nan 0.000 0.472 126 I N 3.301 123.827 120.570 -0.074 0.000 2.328 126 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 126 I C -0.750 175.212 176.117 -0.259 0.000 1.012 126 I CA -0.668 60.544 61.300 -0.146 0.000 1.195 126 I CB 1.319 39.301 38.000 -0.030 0.000 1.350 126 I HN 0.356 nan 8.210 nan 0.000 0.464 127 L N 7.592 128.517 121.223 -0.498 0.000 2.342 127 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 127 L C 0.107 176.852 176.870 -0.207 0.000 1.095 127 L CA 0.069 54.618 54.840 -0.485 0.000 0.843 127 L CB -0.080 41.402 42.059 -0.961 0.000 1.201 127 L HN 0.477 nan 8.230 nan 0.000 0.445 128 L N 4.792 125.958 121.223 -0.096 0.000 2.349 128 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 128 L C 1.266 178.184 176.870 0.080 0.000 1.115 128 L CA -0.217 54.642 54.840 0.032 0.000 0.820 128 L CB 0.800 42.865 42.059 0.010 0.000 1.135 128 L HN 0.493 nan 8.230 nan 0.000 0.445 129 K N 0.913 121.387 120.400 0.124 0.000 2.402 129 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 129 K C -0.389 176.229 176.600 0.031 0.000 1.077 129 K CA 0.054 56.407 56.287 0.111 0.000 1.051 129 K CB 0.395 32.999 32.500 0.173 0.000 0.907 129 K HN 0.598 nan 8.250 nan 0.000 0.554 130 D N 0.715 121.101 120.400 -0.024 0.000 2.437 130 D HA 0.161 4.801 4.640 -0.000 0.000 0.259 130 D C -0.719 175.359 176.300 -0.370 0.000 1.118 130 D CA -0.354 53.501 54.000 -0.241 0.000 1.017 130 D CB 0.783 41.292 40.800 -0.485 0.000 1.120 130 D HN -0.215 nan 8.370 nan 0.000 0.541 131 D N 0.258 120.372 120.400 -0.477 0.000 2.347 131 D HA 0.232 4.871 4.640 -0.000 0.000 0.235 131 D C -0.951 174.893 176.300 -0.761 0.000 1.149 131 D CA 0.027 53.725 54.000 -0.502 0.000 0.850 131 D CB 0.178 40.922 40.800 -0.093 0.000 1.061 131 D HN 0.224 nan 8.370 nan 0.000 0.487 132 Y N 1.712 121.644 120.300 -0.614 0.000 2.391 132 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 132 Y C -0.449 175.219 175.900 -0.387 0.000 0.965 132 Y CA -1.022 56.842 58.100 -0.394 0.000 1.067 132 Y CB 1.278 39.375 38.460 -0.605 0.000 1.199 132 Y HN 0.158 nan 8.280 nan 0.000 0.450 133 F N 1.586 121.844 119.950 0.514 0.000 2.588 133 F HA 0.743 5.269 4.527 -0.000 0.000 0.314 133 F C -0.697 175.338 175.800 0.391 0.000 1.069 133 F CA -1.225 57.014 58.000 0.398 0.000 0.931 133 F CB 1.988 41.103 39.000 0.191 0.000 1.260 133 F HN 0.230 nan 8.300 nan 0.000 0.465 134 V N 1.894 122.055 119.914 0.412 0.000 2.841 134 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 134 V C -1.099 175.035 176.094 0.065 0.000 1.090 134 V CA -0.234 62.124 62.300 0.097 0.000 0.930 134 V CB 2.125 33.818 31.823 -0.217 0.000 1.014 134 V HN 0.946 nan 8.190 nan 0.000 0.425 135 S N 3.825 119.517 115.700 -0.012 0.000 2.638 135 S HA 1.017 5.487 4.470 -0.000 0.000 0.274 135 S C 0.033 174.581 174.600 -0.086 0.000 1.157 135 S CA 0.142 58.333 58.200 -0.015 0.000 0.826 135 S CB 1.334 64.544 63.200 0.017 0.000 1.139 135 S HN 2.644 nan 8.310 nan 0.000 0.474 136 G N 0.592 109.341 108.800 -0.086 0.000 2.568 136 G HA2 0.330 4.290 3.960 -0.000 0.000 0.222 136 G HA3 0.330 4.290 3.960 -0.000 0.000 0.222 136 G C 0.498 175.257 174.900 -0.234 0.000 1.321 136 G CA 0.761 45.787 45.100 -0.123 0.000 0.893 136 G HN 2.463 nan 8.290 nan 0.000 0.569 137 A N -1.476 121.176 122.820 -0.280 0.000 2.783 137 A HA 0.335 4.654 4.320 -0.000 0.000 0.292 137 A C 2.393 179.548 177.584 -0.716 0.000 1.495 137 A CA 1.843 53.596 52.037 -0.473 0.000 0.787 137 A CB -1.572 17.121 19.000 -0.513 0.000 1.017 137 A HN 3.320 nan 8.150 nan 0.000 0.516 138 G N -2.803 105.614 108.800 -0.638 0.000 2.212 138 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.266 138 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.266 138 G C 0.291 175.071 174.900 -0.200 0.000 0.978 138 G CA 0.524 45.376 45.100 -0.413 0.000 0.632 138 G HN 1.486 nan 8.290 nan 0.000 0.537 139 L N 1.657 122.750 121.223 -0.217 0.000 2.490 139 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 139 L C -1.606 175.287 176.870 0.039 0.000 1.201 139 L CA -1.386 53.379 54.840 -0.124 0.000 0.869 139 L CB 0.388 42.333 42.059 -0.190 0.000 1.123 139 L HN -0.041 nan 8.230 nan 0.000 0.484 140 P HA 0.231 nan 4.420 nan 0.000 0.268 140 P C 0.363 177.777 177.300 0.189 0.000 1.541 140 P CA 0.270 63.465 63.100 0.158 0.000 1.093 140 P CB 0.683 32.486 31.700 0.172 0.000 1.551 141 G N 2.422 111.282 108.800 0.100 0.000 2.568 141 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.222 141 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.222 141 G C -0.884 174.066 174.900 0.083 0.000 1.321 141 G CA -0.757 44.361 45.100 0.030 0.000 0.893 141 G HN 0.732 nan 8.290 nan 0.000 0.569 142 R N -0.683 119.794 120.500 -0.039 0.000 2.474 142 R HA 0.699 5.038 4.340 -0.000 0.000 0.295 142 R C -1.136 175.127 176.300 -0.061 0.000 0.980 142 R CA -0.641 55.480 56.100 0.035 0.000 0.934 142 R CB 0.475 30.753 30.300 -0.037 0.000 1.101 142 R HN 0.363 nan 8.270 nan 0.000 0.469 143 F N 2.304 122.324 119.950 0.117 0.000 2.520 143 F HA 0.409 4.936 4.527 -0.000 0.000 0.322 143 F C 0.072 176.074 175.800 0.336 0.000 1.103 143 F CA -0.645 57.456 58.000 0.168 0.000 0.926 143 F CB 1.942 40.974 39.000 0.053 0.000 1.154 143 F HN 0.335 nan 8.300 nan 0.000 0.453 144 K N 2.252 122.828 120.400 0.293 0.000 2.221 144 K HA 0.818 5.138 4.320 -0.000 0.000 0.258 144 K C -0.816 175.811 176.600 0.044 0.000 0.944 144 K CA -0.689 55.576 56.287 -0.036 0.000 0.823 144 K CB 1.502 33.767 32.500 -0.393 0.000 1.113 144 K HN 0.766 nan 8.250 nan 0.000 0.431 145 A N 2.911 125.661 122.820 -0.117 0.000 2.401 145 A HA 0.109 4.429 4.320 -0.000 0.000 0.259 145 A C 0.518 177.951 177.584 -0.252 0.000 1.103 145 A CA -0.145 51.595 52.037 -0.494 0.000 0.789 145 A CB 0.809 19.416 19.000 -0.654 0.000 1.035 145 A HN 0.997 nan 8.150 nan 0.000 0.491 146 E N 1.622 121.640 120.200 -0.305 0.000 2.228 146 E HA 0.144 4.494 4.350 -0.000 0.000 0.197 146 E C 0.361 176.779 176.600 -0.304 0.000 0.909 146 E CA 1.285 57.538 56.400 -0.245 0.000 0.911 146 E CB 0.134 29.523 29.700 -0.519 0.000 0.887 146 E HN 0.735 nan 8.360 nan 0.000 0.481 147 K N -1.329 118.854 120.400 -0.361 0.000 2.578 147 K HA 0.565 4.885 4.320 -0.000 0.000 0.287 147 K C -1.429 175.055 176.600 -0.194 0.000 1.010 147 K CA -0.991 55.140 56.287 -0.261 0.000 0.889 147 K CB 1.867 34.208 32.500 -0.265 0.000 1.514 147 K HN -0.116 nan 8.250 nan 0.000 0.424 148 V N 0.620 120.436 119.914 -0.164 0.000 2.680 148 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 148 V C -0.766 175.221 176.094 -0.178 0.000 1.052 148 V CA -0.692 61.484 62.300 -0.206 0.000 0.908 148 V CB 1.553 33.213 31.823 -0.271 0.000 1.001 148 V HN 0.837 nan 8.190 nan 0.000 0.431 149 E N 2.062 122.112 120.200 -0.249 0.000 2.416 149 E HA 0.710 5.060 4.350 -0.000 0.000 0.273 149 E C -1.895 174.431 176.600 -0.456 0.000 0.935 149 E CA -0.624 55.690 56.400 -0.143 0.000 0.784 149 E CB 2.954 32.736 29.700 0.135 0.000 1.301 149 E HN 0.499 nan 8.360 nan 0.000 0.454 150 F N 0.428 120.375 119.950 -0.004 0.000 2.563 150 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 150 F C -0.062 175.590 175.800 -0.248 0.000 1.076 150 F CA -0.730 57.276 58.000 0.011 0.000 0.921 150 F CB 1.729 40.930 39.000 0.335 0.000 1.209 150 F HN 0.267 nan 8.300 nan 0.000 0.462 151 H N 0.946 120.221 119.070 0.341 0.000 2.667 151 H HA 0.376 4.932 4.556 -0.000 0.000 0.353 151 H C -1.406 174.052 175.328 0.217 0.000 1.072 151 H CA -1.007 55.121 56.048 0.134 0.000 1.214 151 H CB 2.107 31.933 29.762 0.107 0.000 1.600 151 H HN 0.852 nan 8.280 nan 0.000 0.527 152 W N 1.473 122.860 121.300 0.144 0.000 3.018 152 W HA 0.679 5.339 4.660 -0.000 0.000 0.352 152 W C -0.325 176.365 176.519 0.285 0.000 1.230 152 W CA -1.107 56.286 57.345 0.079 0.000 1.162 152 W CB 0.332 29.718 29.460 -0.125 0.000 1.483 152 W HN 0.652 nan 8.180 nan 0.000 0.584 153 G N -0.473 108.698 108.800 0.618 0.000 3.182 153 G HA2 0.304 4.264 3.960 -0.000 0.000 0.167 153 G HA3 0.304 4.264 3.960 -0.000 0.000 0.167 153 G C 0.321 175.550 174.900 0.548 0.000 1.537 153 G CA 0.382 45.794 45.100 0.521 0.000 1.046 153 G HN 0.981 nan 8.290 nan 0.000 0.580 154 H N -1.847 117.316 119.070 0.154 0.000 2.824 154 H HA 0.280 4.836 4.556 -0.000 0.000 0.238 154 H C 0.434 175.336 175.328 -0.711 0.000 0.931 154 H CA 1.029 57.013 56.048 -0.108 0.000 1.090 154 H CB 0.561 30.280 29.762 -0.072 0.000 1.433 154 H HN 0.694 nan 8.280 nan 0.000 0.437 155 S N -0.141 114.688 115.700 -1.452 0.000 2.595 155 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 155 S C -0.811 173.329 174.600 -0.766 0.000 1.145 155 S CA -0.251 57.185 58.200 -1.275 0.000 0.825 155 S CB 1.000 63.851 63.200 -0.581 0.000 1.107 155 S HN 0.495 nan 8.310 nan 0.000 0.461 156 N N 0.531 119.060 118.700 -0.286 0.000 2.708 156 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 156 N C 0.825 176.459 175.510 0.207 0.000 1.097 156 N CA 0.731 53.762 53.050 -0.031 0.000 0.710 156 N CB -1.443 36.952 38.487 -0.154 0.000 1.032 156 N HN 1.962 nan 8.380 nan 0.000 0.551 157 G N -0.271 108.759 108.800 0.383 0.000 2.198 157 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 157 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 157 G C 0.424 175.422 174.900 0.164 0.000 1.025 157 G CA 0.675 45.985 45.100 0.350 0.000 0.769 157 G HN 1.039 nan 8.290 nan 0.000 0.507 158 S N -0.431 115.285 115.700 0.026 0.000 2.580 158 S HA 0.557 5.026 4.470 -0.000 0.000 0.261 158 S C 1.078 175.713 174.600 0.058 0.000 1.366 158 S CA 0.413 58.603 58.200 -0.016 0.000 0.996 158 S CB 1.229 64.325 63.200 -0.174 0.000 0.902 158 S HN 2.009 nan 8.310 nan 0.000 0.566 159 A N 0.856 123.684 122.820 0.012 0.000 2.548 159 A HA 0.482 4.802 4.320 -0.000 0.000 0.247 159 A C 1.151 178.652 177.584 -0.138 0.000 1.067 159 A CA 0.032 52.008 52.037 -0.101 0.000 0.757 159 A CB -0.871 18.017 19.000 -0.187 0.000 0.996 159 A HN 1.411 nan 8.150 nan 0.000 0.504 160 G N 1.265 109.979 108.800 -0.144 0.000 2.989 160 G HA2 0.299 4.258 3.960 -0.000 0.000 0.221 160 G HA3 0.299 4.258 3.960 -0.000 0.000 0.221 160 G C 0.631 175.451 174.900 -0.133 0.000 1.050 160 G CA 0.734 45.799 45.100 -0.058 0.000 0.913 160 G HN 1.087 nan 8.290 nan 0.000 0.587 161 S N -0.045 115.570 115.700 -0.141 0.000 2.614 161 S HA 0.396 4.866 4.470 -0.000 0.000 0.265 161 S C 0.649 175.165 174.600 -0.140 0.000 1.303 161 S CA -0.228 57.992 58.200 0.034 0.000 1.000 161 S CB 2.064 65.444 63.200 0.301 0.000 0.935 161 S HN 0.235 nan 8.310 nan 0.000 0.551 162 E N 0.494 120.676 120.200 -0.029 0.000 2.079 162 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 162 E C -0.074 176.414 176.600 -0.188 0.000 0.961 162 E CA 0.494 56.796 56.400 -0.165 0.000 0.823 162 E CB -0.170 29.350 29.700 -0.299 0.000 0.789 162 E HN 0.753 nan 8.360 nan 0.000 0.459 163 H N 0.528 119.616 119.070 0.030 0.000 2.546 163 H HA 0.218 4.773 4.556 -0.000 0.000 0.365 163 H C 0.001 175.415 175.328 0.143 0.000 1.220 163 H CA -0.001 56.087 56.048 0.067 0.000 1.386 163 H CB 1.099 30.927 29.762 0.110 0.000 1.510 163 H HN 0.005 nan 8.280 nan 0.000 0.591 164 S N 0.018 115.806 115.700 0.148 0.000 2.595 164 S HA 0.649 5.119 4.470 -0.000 0.000 0.281 164 S C -1.287 173.299 174.600 -0.023 0.000 1.117 164 S CA -0.991 57.201 58.200 -0.014 0.000 0.873 164 S CB 1.482 64.617 63.200 -0.107 0.000 1.108 164 S HN 0.323 nan 8.310 nan 0.000 0.477 165 V N 2.569 122.446 119.914 -0.062 0.000 2.444 165 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 165 V C -0.380 175.670 176.094 -0.073 0.000 1.022 165 V CA -0.799 61.467 62.300 -0.056 0.000 0.850 165 V CB 0.797 32.666 31.823 0.078 0.000 0.992 165 V HN 1.025 nan 8.190 nan 0.000 0.426 166 N N 4.104 122.743 118.700 -0.103 0.000 2.727 166 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 166 N C 1.214 176.671 175.510 -0.088 0.000 1.048 166 N CA 1.616 54.620 53.050 -0.076 0.000 0.714 166 N CB -1.052 37.418 38.487 -0.027 0.000 0.959 166 N HN 1.524 nan 8.380 nan 0.000 0.544 167 G N -0.739 107.995 108.800 -0.111 0.000 2.179 167 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.260 167 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.260 167 G C 0.094 174.891 174.900 -0.171 0.000 0.977 167 G CA 0.568 45.595 45.100 -0.122 0.000 0.641 167 G HN 0.716 nan 8.290 nan 0.000 0.533 168 R N 0.926 121.303 120.500 -0.205 0.000 2.216 168 R HA 0.555 4.895 4.340 -0.000 0.000 0.332 168 R C 0.747 176.747 176.300 -0.499 0.000 1.056 168 R CA -0.551 55.332 56.100 -0.361 0.000 0.901 168 R CB 0.304 30.360 30.300 -0.406 0.000 1.039 168 R HN 0.383 nan 8.270 nan 0.000 0.456 169 R N 3.068 123.268 120.500 -0.500 0.000 2.553 169 R HA 0.426 4.766 4.340 -0.000 0.000 0.263 169 R C -0.784 175.101 176.300 -0.691 0.000 1.066 169 R CA -0.394 55.444 56.100 -0.435 0.000 1.135 169 R CB 0.864 30.994 30.300 -0.284 0.000 1.148 169 R HN 0.380 nan 8.270 nan 0.000 0.558 170 F N -0.172 119.662 119.950 -0.193 0.000 2.603 170 F HA 0.327 4.853 4.527 -0.000 0.000 0.317 170 F C -1.446 174.344 175.800 -0.017 0.000 1.066 170 F CA -2.152 55.796 58.000 -0.086 0.000 0.941 170 F CB 1.836 40.813 39.000 -0.039 0.000 1.291 170 F HN 0.333 nan 8.300 nan 0.000 0.472 171 P HA -0.057 nan 4.420 nan 0.000 0.218 171 P C -0.108 177.271 177.300 0.133 0.000 1.149 171 P CA 1.257 64.450 63.100 0.156 0.000 0.817 171 P CB 0.744 32.534 31.700 0.151 0.000 0.785 172 V N -0.680 119.311 119.914 0.128 0.000 2.971 172 V HA 0.359 4.479 4.120 -0.000 0.000 0.309 172 V C -0.490 175.599 176.094 -0.009 0.000 1.130 172 V CA -0.880 61.395 62.300 -0.041 0.000 0.964 172 V CB 2.919 34.523 31.823 -0.366 0.000 1.029 172 V HN -0.102 nan 8.190 nan 0.000 0.427 173 E N 3.367 123.573 120.200 0.011 0.000 2.191 173 E HA 0.582 4.932 4.350 -0.000 0.000 0.263 173 E C -1.098 175.435 176.600 -0.112 0.000 0.881 173 E CA -0.624 55.774 56.400 -0.002 0.000 0.757 173 E CB 1.798 31.607 29.700 0.182 0.000 1.147 173 E HN 0.748 nan 8.360 nan 0.000 0.414 174 M N 3.937 123.335 119.600 -0.337 0.000 2.238 174 M HA 0.300 4.780 4.480 -0.000 0.000 0.350 174 M C -1.252 174.906 176.300 -0.237 0.000 1.138 174 M CA -0.289 54.753 55.300 -0.430 0.000 1.040 174 M CB 1.179 33.500 32.600 -0.465 0.000 1.639 174 M HN 0.552 nan 8.290 nan 0.000 0.451 175 Q N 4.673 124.324 119.800 -0.249 0.000 2.353 175 Q HA 0.627 4.967 4.340 -0.000 0.000 0.268 175 Q C -1.408 174.364 176.000 -0.379 0.000 1.045 175 Q CA -0.500 55.173 55.803 -0.217 0.000 0.811 175 Q CB 2.894 31.576 28.738 -0.092 0.000 1.305 175 Q HN 0.710 nan 8.270 nan 0.000 0.447 176 I N 2.254 122.594 120.570 -0.384 0.000 2.404 176 I HA 0.421 4.590 4.170 -0.000 0.000 0.293 176 I C -0.903 174.861 176.117 -0.590 0.000 0.992 176 I CA -0.683 60.369 61.300 -0.414 0.000 1.149 176 I CB 0.887 38.742 38.000 -0.243 0.000 1.315 176 I HN 0.428 nan 8.210 nan 0.000 0.446 177 F N 5.390 125.102 119.950 -0.398 0.000 2.443 177 F HA 0.603 5.130 4.527 -0.000 0.000 0.335 177 F C -0.276 175.296 175.800 -0.379 0.000 1.104 177 F CA -0.423 57.427 58.000 -0.251 0.000 1.013 177 F CB 1.226 40.063 39.000 -0.272 0.000 1.136 177 F HN 0.184 nan 8.300 nan 0.000 0.470 178 F N 1.738 121.857 119.950 0.282 0.000 2.593 178 F HA 0.617 5.144 4.527 -0.000 0.000 0.320 178 F C -0.704 175.557 175.800 0.769 0.000 1.060 178 F CA -1.325 56.910 58.000 0.391 0.000 0.940 178 F CB 1.901 41.082 39.000 0.302 0.000 1.268 178 F HN 0.445 nan 8.300 nan 0.000 0.475 179 Y N -0.786 119.967 120.300 0.756 0.000 2.581 179 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 179 Y C -1.136 174.910 175.900 0.244 0.000 1.036 179 Y CA -1.529 56.937 58.100 0.610 0.000 1.042 179 Y CB 1.089 39.854 38.460 0.508 0.000 1.289 179 Y HN 0.533 nan 8.280 nan 0.000 0.471 180 N N 3.004 121.658 118.700 -0.076 0.000 2.401 180 N HA 0.232 4.972 4.740 -0.000 0.000 0.255 180 N C -2.174 173.266 175.510 -0.117 0.000 1.110 180 N CA -2.164 50.602 53.050 -0.473 0.000 0.949 180 N CB 1.346 39.455 38.487 -0.631 0.000 1.110 180 N HN 0.521 nan 8.380 nan 0.000 0.490 181 P HA -0.010 nan 4.420 nan 0.000 0.231 181 P C 0.747 178.050 177.300 0.006 0.000 1.168 181 P CA 0.546 63.613 63.100 -0.055 0.000 0.779 181 P CB 0.450 32.129 31.700 -0.035 0.000 0.844 182 D N 0.018 120.347 120.400 -0.118 0.000 2.162 182 D HA -0.122 4.517 4.640 -0.000 0.000 0.205 182 D C 0.891 177.049 176.300 -0.237 0.000 0.964 182 D CA 0.946 54.860 54.000 -0.144 0.000 0.847 182 D CB -0.096 40.605 40.800 -0.165 0.000 0.988 182 D HN -0.082 nan 8.370 nan 0.000 0.480 183 D N -0.743 119.382 120.400 -0.459 0.000 2.224 183 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 183 D C -0.067 175.638 176.300 -0.992 0.000 0.965 183 D CA 0.729 54.182 54.000 -0.910 0.000 0.852 183 D CB 0.134 40.007 40.800 -1.545 0.000 0.947 183 D HN 0.242 nan 8.370 nan 0.000 0.494 184 F N -0.062 119.944 119.950 0.093 0.000 2.591 184 F HA 0.178 4.705 4.527 -0.000 0.000 0.309 184 F C 0.842 176.766 175.800 0.206 0.000 1.098 184 F CA -1.389 56.685 58.000 0.125 0.000 0.937 184 F CB 1.226 40.297 39.000 0.118 0.000 1.250 184 F HN -0.342 nan 8.300 nan 0.000 0.447 185 D N -0.381 120.200 120.400 0.303 0.000 2.347 185 D HA 0.049 4.688 4.640 -0.000 0.000 0.215 185 D C 0.181 176.616 176.300 0.226 0.000 0.976 185 D CA 0.777 54.919 54.000 0.237 0.000 0.884 185 D CB 0.210 41.094 40.800 0.140 0.000 0.915 185 D HN 0.409 nan 8.370 nan 0.000 0.526 186 S N -2.153 113.584 115.700 0.061 0.000 2.552 186 S HA 0.299 4.769 4.470 -0.000 0.000 0.272 186 S C 0.035 174.148 174.600 -0.813 0.000 1.150 186 S CA -0.895 57.098 58.200 -0.345 0.000 0.849 186 S CB 0.269 63.394 63.200 -0.126 0.000 1.113 186 S HN -0.113 nan 8.310 nan 0.000 0.458 187 F N 2.432 121.574 119.950 -1.345 0.000 2.161 187 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 187 F C 2.661 178.241 175.800 -0.366 0.000 1.089 187 F CA 2.500 60.013 58.000 -0.812 0.000 1.282 187 F CB -0.276 38.473 39.000 -0.418 0.000 1.010 187 F HN 0.881 nan 8.300 nan 0.000 0.485 188 Q N -0.669 118.988 119.800 -0.239 0.000 2.123 188 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 188 Q C 2.071 177.913 176.000 -0.263 0.000 0.966 188 Q CA 1.939 57.608 55.803 -0.222 0.000 0.845 188 Q CB -1.205 27.485 28.738 -0.081 0.000 0.907 188 Q HN 0.505 nan 8.270 nan 0.000 0.439 189 T N -0.584 113.831 114.554 -0.231 0.000 2.674 189 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 189 T C 2.143 176.639 174.700 -0.340 0.000 1.039 189 T CA 1.335 63.312 62.100 -0.205 0.000 1.150 189 T CB -0.684 68.127 68.868 -0.095 0.000 0.864 189 T HN 0.407 nan 8.240 nan 0.000 0.427 190 A N 2.512 125.049 122.820 -0.472 0.000 1.881 190 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 190 A C 2.513 179.783 177.584 -0.523 0.000 1.215 190 A CA 2.144 53.781 52.037 -0.665 0.000 0.648 190 A CB -1.124 17.561 19.000 -0.524 0.000 0.832 190 A HN 0.546 nan 8.150 nan 0.000 0.455 191 I N 0.089 120.324 120.570 -0.559 0.000 2.151 191 I HA -0.239 3.930 4.170 -0.000 0.000 0.243 191 I C 2.722 178.665 176.117 -0.290 0.000 1.080 191 I CA 2.079 63.111 61.300 -0.446 0.000 1.339 191 I CB -1.609 36.107 38.000 -0.475 0.000 1.039 191 I HN 0.309 nan 8.210 nan 0.000 0.409 192 S N 0.479 116.024 115.700 -0.257 0.000 2.359 192 S HA -0.228 4.241 4.470 -0.000 0.000 0.222 192 S C 1.685 176.187 174.600 -0.162 0.000 1.038 192 S CA 1.533 59.627 58.200 -0.176 0.000 1.051 192 S CB -0.315 62.798 63.200 -0.144 0.000 0.944 192 S HN 0.411 nan 8.310 nan 0.000 0.433 193 E N 1.409 121.488 120.200 -0.202 0.000 2.516 193 E HA 0.118 4.468 4.350 -0.000 0.000 0.199 193 E C 0.086 176.589 176.600 -0.162 0.000 1.069 193 E CA -0.121 56.177 56.400 -0.170 0.000 0.876 193 E CB -0.387 29.194 29.700 -0.199 0.000 0.843 193 E HN 0.246 nan 8.360 nan 0.000 0.530 194 N N 1.723 120.317 118.700 -0.177 0.000 2.721 194 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 194 N C -0.738 174.690 175.510 -0.137 0.000 1.072 194 N CA 0.605 53.572 53.050 -0.138 0.000 0.710 194 N CB -0.449 37.989 38.487 -0.081 0.000 0.993 194 N HN 0.134 nan 8.380 nan 0.000 0.547 195 R N 0.662 121.015 120.500 -0.245 0.000 2.707 195 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 195 R C 1.245 177.496 176.300 -0.081 0.000 1.083 195 R CA -0.579 55.378 56.100 -0.239 0.000 1.182 195 R CB 0.510 30.340 30.300 -0.783 0.000 1.084 195 R HN 0.394 nan 8.270 nan 0.000 0.528 196 I N 2.867 123.487 120.570 0.084 0.000 2.683 196 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 196 I C 0.053 176.328 176.117 0.263 0.000 1.175 196 I CA 0.154 61.552 61.300 0.163 0.000 1.429 196 I CB 0.203 38.361 38.000 0.263 0.000 1.371 196 I HN 0.495 nan 8.210 nan 0.000 0.569 197 I N 5.167 125.839 120.570 0.171 0.000 2.892 197 I HA 0.815 4.984 4.170 -0.000 0.000 0.306 197 I C 0.028 176.155 176.117 0.017 0.000 1.078 197 I CA -0.785 60.692 61.300 0.294 0.000 1.032 197 I CB 1.805 39.953 38.000 0.248 0.000 1.229 197 I HN 0.524 nan 8.210 nan 0.000 0.435 198 G N 2.296 111.088 108.800 -0.013 0.000 2.389 198 G HA2 0.761 4.720 3.960 -0.000 0.000 0.317 198 G HA3 0.761 4.720 3.960 -0.000 0.000 0.317 198 G C -1.147 173.674 174.900 -0.131 0.000 1.137 198 G CA -0.664 44.201 45.100 -0.392 0.000 0.870 198 G HN 1.063 nan 8.290 nan 0.000 0.496 199 A N 1.982 124.521 122.820 -0.469 0.000 2.408 199 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 199 A C -0.337 177.027 177.584 -0.366 0.000 1.040 199 A CA -0.612 51.065 52.037 -0.599 0.000 0.707 199 A CB 1.246 19.320 19.000 -1.543 0.000 1.235 199 A HN 0.640 nan 8.150 nan 0.000 0.418 200 M N 2.076 121.628 119.600 -0.080 0.000 2.209 200 M HA 0.567 5.047 4.480 -0.000 0.000 0.355 200 M C 0.236 176.579 176.300 0.072 0.000 1.171 200 M CA -0.195 55.111 55.300 0.010 0.000 1.069 200 M CB 1.868 34.597 32.600 0.216 0.000 1.622 200 M HN 0.814 nan 8.290 nan 0.000 0.459 201 A N 4.183 127.038 122.820 0.059 0.000 2.288 201 A HA 0.793 5.112 4.320 -0.000 0.000 0.320 201 A C -0.918 176.547 177.584 -0.198 0.000 1.217 201 A CA -0.580 51.414 52.037 -0.071 0.000 0.840 201 A CB 0.353 19.202 19.000 -0.252 0.000 1.179 201 A HN 0.699 nan 8.150 nan 0.000 0.504 202 I N 2.607 123.060 120.570 -0.195 0.000 2.436 202 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 202 I C -0.815 175.155 176.117 -0.246 0.000 1.010 202 I CA -0.208 61.013 61.300 -0.133 0.000 1.098 202 I CB 1.300 39.361 38.000 0.103 0.000 1.266 202 I HN 0.498 nan 8.210 nan 0.000 0.434 203 F N 5.391 125.329 119.950 -0.019 0.000 2.375 203 F HA 0.513 5.040 4.527 -0.000 0.000 0.333 203 F C -0.058 175.853 175.800 0.186 0.000 1.104 203 F CA -0.374 57.527 58.000 -0.165 0.000 1.149 203 F CB 0.485 38.960 39.000 -0.874 0.000 1.190 203 F HN 0.102 nan 8.300 nan 0.000 0.533 204 F N 1.241 121.268 119.950 0.129 0.000 2.450 204 F HA 0.460 4.987 4.527 -0.000 0.000 0.332 204 F C 0.008 175.904 175.800 0.160 0.000 1.093 204 F CA -1.481 56.578 58.000 0.098 0.000 1.003 204 F CB 1.548 40.593 39.000 0.076 0.000 1.151 204 F HN 0.383 nan 8.300 nan 0.000 0.474 205 Q N 1.901 121.872 119.800 0.286 0.000 2.356 205 Q HA 0.541 4.880 4.340 -0.000 0.000 0.270 205 Q C -1.345 174.704 176.000 0.081 0.000 1.058 205 Q CA -0.735 55.220 55.803 0.253 0.000 0.802 205 Q CB 2.562 31.460 28.738 0.267 0.000 1.303 205 Q HN 0.465 nan 8.270 nan 0.000 0.444 206 V N 2.709 122.626 119.914 0.004 0.000 2.814 206 V HA 0.081 4.201 4.120 -0.000 0.000 0.307 206 V C 0.075 176.099 176.094 -0.117 0.000 1.089 206 V CA 0.844 63.034 62.300 -0.185 0.000 1.212 206 V CB 1.139 32.763 31.823 -0.331 0.000 0.912 206 V HN 0.766 nan 8.190 nan 0.000 0.497 207 S N 4.707 120.320 115.700 -0.146 0.000 2.546 207 S HA 0.577 5.046 4.470 -0.000 0.000 0.274 207 S C -2.075 172.508 174.600 -0.028 0.000 1.121 207 S CA -1.142 57.023 58.200 -0.057 0.000 0.887 207 S CB 2.200 65.372 63.200 -0.047 0.000 1.094 207 S HN 0.506 nan 8.310 nan 0.000 0.474 208 P HA 0.095 nan 4.420 nan 0.000 0.220 208 P C -0.158 177.174 177.300 0.053 0.000 1.148 208 P CA 0.904 64.037 63.100 0.056 0.000 0.803 208 P CB 0.215 31.943 31.700 0.047 0.000 0.782 209 R N -0.385 120.132 120.500 0.028 0.000 2.854 209 R HA 0.282 4.622 4.340 -0.000 0.000 0.271 209 R C -0.611 175.700 176.300 0.018 0.000 0.994 209 R CA -0.999 55.116 56.100 0.026 0.000 0.945 209 R CB 0.219 30.528 30.300 0.014 0.000 1.194 209 R HN -0.104 nan 8.270 nan 0.000 0.476 210 D N 1.422 121.841 120.400 0.031 0.000 2.525 210 D HA -0.090 4.550 4.640 -0.000 0.000 0.235 210 D C 0.276 176.573 176.300 -0.005 0.000 1.137 210 D CA 0.648 54.665 54.000 0.029 0.000 0.868 210 D CB 0.393 41.224 40.800 0.051 0.000 1.180 210 D HN 0.175 nan 8.370 nan 0.000 0.465 211 N N 1.209 119.890 118.700 -0.032 0.000 2.439 211 N HA -0.000 4.740 4.740 -0.000 0.000 0.243 211 N C 0.458 175.944 175.510 -0.041 0.000 1.088 211 N CA 0.059 53.076 53.050 -0.054 0.000 0.940 211 N CB 0.523 38.943 38.487 -0.112 0.000 1.180 211 N HN 0.050 nan 8.380 nan 0.000 0.505 212 S N 2.445 118.132 115.700 -0.022 0.000 2.419 212 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 212 S C 1.730 176.327 174.600 -0.005 0.000 1.019 212 S CA 1.283 59.478 58.200 -0.009 0.000 0.982 212 S CB -0.095 63.105 63.200 -0.001 0.000 0.789 212 S HN 0.761 nan 8.310 nan 0.000 0.490 213 A N 0.967 123.778 122.820 -0.015 0.000 2.015 213 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 213 A C 1.836 179.418 177.584 -0.003 0.000 1.163 213 A CA 0.877 52.916 52.037 0.003 0.000 0.646 213 A CB -0.423 18.571 19.000 -0.010 0.000 0.806 213 A HN 0.509 nan 8.150 nan 0.000 0.448 214 L N -0.732 120.463 121.223 -0.045 0.000 2.554 214 L HA -0.035 4.304 4.340 -0.000 0.000 0.226 214 L C 1.377 178.215 176.870 -0.053 0.000 1.137 214 L CA 0.194 54.997 54.840 -0.063 0.000 0.863 214 L CB -0.576 41.426 42.059 -0.095 0.000 0.985 214 L HN 0.204 nan 8.230 nan 0.000 0.451 215 D N 1.235 121.623 120.400 -0.021 0.000 2.126 215 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 215 D C -0.434 175.873 176.300 0.012 0.000 1.001 215 D CA 1.627 55.623 54.000 -0.007 0.000 0.841 215 D CB -1.299 39.504 40.800 0.004 0.000 0.949 215 D HN 0.246 nan 8.370 nan 0.000 0.446 216 P HA -0.049 nan 4.420 nan 0.000 0.219 216 P C 1.429 178.719 177.300 -0.016 0.000 1.150 216 P CA 0.692 63.842 63.100 0.084 0.000 0.814 216 P CB 0.085 31.879 31.700 0.156 0.000 0.787 217 I N -1.010 119.480 120.570 -0.134 0.000 2.252 217 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 217 I C 2.157 178.095 176.117 -0.298 0.000 1.102 217 I CA 1.202 62.355 61.300 -0.245 0.000 1.385 217 I CB -1.585 36.257 38.000 -0.263 0.000 1.064 217 I HN -0.058 nan 8.210 nan 0.000 0.414 218 I N 0.463 120.882 120.570 -0.251 0.000 2.226 218 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 218 I C 2.645 178.643 176.117 -0.198 0.000 1.100 218 I CA 1.497 62.612 61.300 -0.309 0.000 1.374 218 I CB -1.551 36.316 38.000 -0.222 0.000 1.057 218 I HN 0.411 nan 8.210 nan 0.000 0.413 219 H N 0.980 119.948 119.070 -0.170 0.000 2.353 219 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 219 H C 2.205 177.465 175.328 -0.113 0.000 1.090 219 H CA 1.580 57.562 56.048 -0.109 0.000 1.327 219 H CB 0.111 29.845 29.762 -0.048 0.000 1.383 219 H HN 0.303 nan 8.280 nan 0.000 0.508 220 G N 1.226 109.884 108.800 -0.237 0.000 2.440 220 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 220 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 220 G C 1.953 176.689 174.900 -0.274 0.000 1.154 220 G CA 0.702 45.645 45.100 -0.262 0.000 0.767 220 G HN 0.347 nan 8.290 nan 0.000 0.552 221 L N -0.025 120.991 121.223 -0.344 0.000 2.079 221 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 221 L C 2.916 179.616 176.870 -0.284 0.000 1.081 221 L CA 1.287 55.890 54.840 -0.395 0.000 0.752 221 L CB -0.278 41.387 42.059 -0.657 0.000 0.896 221 L HN 0.209 nan 8.230 nan 0.000 0.433 222 K N -0.225 120.022 120.400 -0.256 0.000 2.209 222 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 222 K C 1.858 178.374 176.600 -0.140 0.000 1.048 222 K CA 1.154 57.338 56.287 -0.172 0.000 0.940 222 K CB -0.268 32.162 32.500 -0.117 0.000 0.729 222 K HN 0.403 nan 8.250 nan 0.000 0.451 223 G N 0.806 109.499 108.800 -0.179 0.000 3.042 223 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 223 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 223 G C 0.694 175.551 174.900 -0.071 0.000 1.166 223 G CA 0.116 45.141 45.100 -0.125 0.000 0.767 223 G HN 0.200 nan 8.290 nan 0.000 0.546 224 V N -1.888 117.981 119.914 -0.075 0.000 2.727 224 V HA 0.363 4.483 4.120 -0.000 0.000 0.336 224 V C 1.307 177.405 176.094 0.006 0.000 1.228 224 V CA -0.464 61.828 62.300 -0.013 0.000 1.270 224 V CB 0.201 32.026 31.823 0.003 0.000 1.486 224 V HN -0.097 nan 8.190 nan 0.000 0.638 225 V N 0.695 120.594 119.914 -0.025 0.000 2.407 225 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 225 V C 1.344 177.413 176.094 -0.042 0.000 1.055 225 V CA 1.784 64.049 62.300 -0.058 0.000 1.049 225 V CB -0.774 30.955 31.823 -0.156 0.000 0.662 225 V HN 0.771 nan 8.190 nan 0.000 0.455 226 H N -1.426 117.729 119.070 0.140 0.000 2.502 226 H HA 0.315 4.871 4.556 -0.000 0.000 0.338 226 H C -0.019 175.430 175.328 0.202 0.000 1.155 226 H CA -0.823 55.324 56.048 0.166 0.000 1.237 226 H CB 0.490 30.297 29.762 0.075 0.000 1.534 226 H HN 0.401 nan 8.280 nan 0.000 0.523 227 H N 1.735 120.966 119.070 0.267 0.000 3.167 227 H HA -0.100 4.456 4.556 -0.000 0.000 0.306 227 H C 0.103 175.502 175.328 0.118 0.000 0.965 227 H CA 1.134 57.279 56.048 0.162 0.000 1.408 227 H CB 0.249 30.089 29.762 0.129 0.000 1.406 227 H HN 0.834 nan 8.280 nan 0.000 0.576 228 E N 0.801 121.098 120.200 0.163 0.000 4.202 228 E HA -0.209 4.141 4.350 -0.000 0.000 0.388 228 E C -0.352 176.289 176.600 0.069 0.000 0.580 228 E CA 0.709 57.119 56.400 0.017 0.000 1.386 228 E CB -0.669 28.920 29.700 -0.184 0.000 1.836 228 E HN 0.673 nan 8.360 nan 0.000 0.378 229 K N 1.510 121.974 120.400 0.106 0.000 2.355 229 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 229 K C 0.100 176.757 176.600 0.095 0.000 1.003 229 K CA 0.709 57.045 56.287 0.082 0.000 0.957 229 K CB 0.490 33.042 32.500 0.087 0.000 0.939 229 K HN 0.111 nan 8.250 nan 0.000 0.482 230 E N 0.322 120.562 120.200 0.066 0.000 2.336 230 E HA 0.373 4.723 4.350 -0.000 0.000 0.267 230 E C -1.005 175.602 176.600 0.012 0.000 0.906 230 E CA -0.810 55.655 56.400 0.109 0.000 0.781 230 E CB 2.432 32.206 29.700 0.123 0.000 1.261 230 E HN 0.406 nan 8.360 nan 0.000 0.436 231 T N 0.723 115.293 114.554 0.027 0.000 2.932 231 T HA 0.466 4.816 4.350 -0.000 0.000 0.318 231 T C -1.517 173.169 174.700 -0.022 0.000 1.265 231 T CA -0.655 61.422 62.100 -0.039 0.000 1.036 231 T CB 0.417 69.275 68.868 -0.017 0.000 1.209 231 T HN 0.257 nan 8.240 nan 0.000 0.484 232 F N 2.475 122.508 119.950 0.138 0.000 2.406 232 F HA 0.594 5.120 4.527 -0.000 0.000 0.327 232 F C 0.559 176.441 175.800 0.137 0.000 1.153 232 F CA -0.570 57.532 58.000 0.170 0.000 1.218 232 F CB 0.565 39.635 39.000 0.116 0.000 1.215 232 F HN 0.332 nan 8.300 nan 0.000 0.570 233 L N 1.324 122.786 121.223 0.400 0.000 2.330 233 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 233 L C -0.443 176.604 176.870 0.295 0.000 1.013 233 L CA -1.259 53.757 54.840 0.294 0.000 0.816 233 L CB 1.300 43.542 42.059 0.305 0.000 1.287 233 L HN 0.430 nan 8.230 nan 0.000 0.435 234 D N 1.387 121.951 120.400 0.272 0.000 2.382 234 D HA 0.168 4.808 4.640 -0.000 0.000 0.240 234 D C -2.246 174.209 176.300 0.259 0.000 1.146 234 D CA -0.873 53.261 54.000 0.222 0.000 0.897 234 D CB 0.546 41.460 40.800 0.190 0.000 1.197 234 D HN 0.170 nan 8.370 nan 0.000 0.432 235 P HA 0.080 nan 4.420 nan 0.000 0.266 235 P C -0.639 176.774 177.300 0.188 0.000 1.195 235 P CA 0.237 63.399 63.100 0.103 0.000 0.768 235 P CB 0.240 31.959 31.700 0.031 0.000 0.838 236 F N 1.140 121.130 119.950 0.067 0.000 2.643 236 F HA 0.671 5.198 4.527 -0.000 0.000 0.314 236 F C -1.254 174.584 175.800 0.063 0.000 1.096 236 F CA -1.455 56.579 58.000 0.057 0.000 0.953 236 F CB 0.920 39.952 39.000 0.054 0.000 1.345 236 F HN -0.062 nan 8.300 nan 0.000 0.468 237 I N 4.016 124.723 120.570 0.228 0.000 2.306 237 I HA 0.173 4.342 4.170 -0.000 0.000 0.288 237 I C 0.908 177.175 176.117 0.251 0.000 1.036 237 I CA -0.599 60.785 61.300 0.140 0.000 1.221 237 I CB 0.860 38.934 38.000 0.123 0.000 1.385 237 I HN 0.822 nan 8.210 nan 0.000 0.472 238 L N 6.634 127.949 121.223 0.153 0.000 2.081 238 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 238 L C 2.495 179.499 176.870 0.224 0.000 1.080 238 L CA 1.887 56.791 54.840 0.106 0.000 0.754 238 L CB -0.675 41.073 42.059 -0.518 0.000 0.893 238 L HN 0.653 nan 8.230 nan 0.000 0.433 239 R N 0.267 120.938 120.500 0.284 0.000 2.139 239 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 239 R C 1.449 177.834 176.300 0.140 0.000 1.145 239 R CA 1.875 58.138 56.100 0.272 0.000 0.976 239 R CB -0.906 29.523 30.300 0.215 0.000 0.866 239 R HN 0.455 nan 8.270 nan 0.000 0.449 240 D N -0.361 120.118 120.400 0.131 0.000 2.349 240 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 240 D C 0.844 177.175 176.300 0.052 0.000 1.029 240 D CA 0.436 54.480 54.000 0.073 0.000 0.879 240 D CB 0.239 41.084 40.800 0.074 0.000 0.906 240 D HN 0.323 nan 8.370 nan 0.000 0.528 241 L N -0.337 120.942 121.223 0.095 0.000 2.640 241 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 241 L C 0.162 177.083 176.870 0.086 0.000 1.123 241 L CA -0.077 54.818 54.840 0.092 0.000 0.900 241 L CB 0.303 42.462 42.059 0.167 0.000 1.146 241 L HN -0.104 nan 8.230 nan 0.000 0.484 242 L N -0.143 121.092 121.223 0.019 0.000 2.387 242 L HA 0.477 4.816 4.340 -0.000 0.000 0.266 242 L C -2.057 174.714 176.870 -0.165 0.000 1.059 242 L CA -1.775 52.990 54.840 -0.124 0.000 0.801 242 L CB 0.169 42.084 42.059 -0.240 0.000 1.223 242 L HN -0.256 nan 8.230 nan 0.000 0.456 243 P HA 0.076 nan 4.420 nan 0.000 0.269 243 P C -0.118 177.094 177.300 -0.146 0.000 1.215 243 P CA -0.066 62.936 63.100 -0.163 0.000 0.780 243 P CB 0.554 32.161 31.700 -0.154 0.000 0.898 244 A N 1.908 124.681 122.820 -0.078 0.000 1.917 244 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 244 A C 1.040 178.593 177.584 -0.053 0.000 1.182 244 A CA 1.626 53.631 52.037 -0.054 0.000 0.633 244 A CB -0.824 18.159 19.000 -0.028 0.000 0.819 244 A HN 0.532 nan 8.150 nan 0.000 0.448 245 S N -0.470 115.205 115.700 -0.042 0.000 2.438 245 S HA 0.538 5.008 4.470 -0.000 0.000 0.316 245 S C 0.527 175.118 174.600 -0.014 0.000 1.084 245 S CA -0.480 57.710 58.200 -0.015 0.000 1.107 245 S CB 1.123 64.332 63.200 0.015 0.000 0.981 245 S HN 0.350 nan 8.310 nan 0.000 0.466 246 L N 2.634 123.854 121.223 -0.005 0.000 2.591 246 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 246 L C 2.371 179.421 176.870 0.299 0.000 1.133 246 L CA 0.085 54.980 54.840 0.092 0.000 0.880 246 L CB -0.572 41.498 42.059 0.018 0.000 1.033 246 L HN 0.808 nan 8.230 nan 0.000 0.450 247 G N -0.192 108.707 108.800 0.165 0.000 2.446 247 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.217 247 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.217 247 G C 0.767 175.702 174.900 0.059 0.000 1.168 247 G CA 0.271 45.445 45.100 0.122 0.000 0.771 247 G HN 0.322 nan 8.290 nan 0.000 0.551 248 S N 0.452 116.182 115.700 0.050 0.000 2.422 248 S HA 0.608 5.078 4.470 -0.000 0.000 0.298 248 S C -0.930 173.641 174.600 -0.048 0.000 1.118 248 S CA -0.593 57.535 58.200 -0.120 0.000 1.083 248 S CB 0.640 63.788 63.200 -0.086 0.000 0.971 248 S HN 0.499 nan 8.310 nan 0.000 0.478 249 Y N 0.583 120.737 120.300 -0.242 0.000 2.670 249 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 249 Y C -1.755 173.871 175.900 -0.456 0.000 1.185 249 Y CA -1.772 56.132 58.100 -0.326 0.000 1.053 249 Y CB 0.515 38.735 38.460 -0.400 0.000 1.298 249 Y HN 0.424 nan 8.280 nan 0.000 0.459 250 Y N 0.653 121.052 120.300 0.166 0.000 2.528 250 Y HA 0.810 5.360 4.550 -0.000 0.000 0.335 250 Y C -0.083 175.966 175.900 0.248 0.000 1.093 250 Y CA -1.223 56.965 58.100 0.148 0.000 1.134 250 Y CB 1.726 40.237 38.460 0.086 0.000 1.253 250 Y HN 0.389 nan 8.280 nan 0.000 0.478 251 R N 1.940 122.700 120.500 0.433 0.000 2.574 251 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 251 R C -1.706 174.839 176.300 0.408 0.000 1.004 251 R CA -0.949 55.363 56.100 0.354 0.000 0.895 251 R CB 2.114 32.616 30.300 0.336 0.000 1.191 251 R HN 0.930 nan 8.270 nan 0.000 0.444 252 Y N -2.272 118.120 120.300 0.154 0.000 2.725 252 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 252 Y C -1.105 174.888 175.900 0.156 0.000 1.242 252 Y CA -0.983 57.193 58.100 0.125 0.000 1.059 252 Y CB 1.568 40.078 38.460 0.084 0.000 1.306 252 Y HN 0.254 nan 8.280 nan 0.000 0.454 253 T N 1.792 116.363 114.554 0.028 0.000 2.767 253 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 253 T C 0.035 174.734 174.700 -0.001 0.000 0.973 253 T CA 0.194 62.264 62.100 -0.049 0.000 0.996 253 T CB 0.964 69.861 68.868 0.049 0.000 0.927 253 T HN 1.095 nan 8.240 nan 0.000 0.456 254 G N 1.689 110.504 108.800 0.025 0.000 2.933 254 G HA2 0.724 4.683 3.960 -0.000 0.000 0.203 254 G HA3 0.724 4.683 3.960 -0.000 0.000 0.203 254 G C -0.910 174.164 174.900 0.290 0.000 1.170 254 G CA -0.325 44.920 45.100 0.242 0.000 0.880 254 G HN 0.900 nan 8.290 nan 0.000 0.573 255 S N -1.273 114.685 115.700 0.430 0.000 2.697 255 S HA 0.718 5.188 4.470 -0.000 0.000 0.289 255 S C -0.388 174.476 174.600 0.441 0.000 1.149 255 S CA -0.750 57.644 58.200 0.323 0.000 0.850 255 S CB 1.155 64.497 63.200 0.237 0.000 1.151 255 S HN 0.682 nan 8.310 nan 0.000 0.491 256 L N 1.618 123.004 121.223 0.272 0.000 2.514 256 L HA 0.167 4.507 4.340 -0.000 0.000 0.280 256 L C 1.621 178.665 176.870 0.290 0.000 1.223 256 L CA 0.213 55.223 54.840 0.284 0.000 0.864 256 L CB 0.231 42.344 42.059 0.089 0.000 1.118 256 L HN 1.068 nan 8.230 nan 0.000 0.494 257 T N -3.007 111.758 114.554 0.352 0.000 3.206 257 T HA 0.117 4.466 4.350 -0.000 0.000 0.253 257 T C 0.417 175.239 174.700 0.204 0.000 1.042 257 T CA 0.030 62.296 62.100 0.278 0.000 0.931 257 T CB -0.392 68.626 68.868 0.249 0.000 1.029 257 T HN 0.758 nan 8.240 nan 0.000 0.564 258 T N -1.513 113.003 114.554 -0.064 0.000 2.896 258 T HA 0.635 4.984 4.350 -0.000 0.000 0.297 258 T C -3.451 170.771 174.700 -0.796 0.000 1.108 258 T CA -2.382 59.295 62.100 -0.705 0.000 1.004 258 T CB 1.724 70.225 68.868 -0.611 0.000 1.159 258 T HN -0.237 nan 8.240 nan 0.000 0.499 259 P HA 0.165 nan 4.420 nan 0.000 0.265 259 P C -1.873 175.131 177.300 -0.495 0.000 1.187 259 P CA -0.938 61.642 63.100 -0.866 0.000 0.766 259 P CB -0.004 30.992 31.700 -1.172 0.000 0.820 260 P HA 0.093 nan 4.420 nan 0.000 0.255 260 P C -0.479 176.739 177.300 -0.137 0.000 1.301 260 P CA 0.016 62.995 63.100 -0.201 0.000 0.817 260 P CB -0.601 31.026 31.700 -0.122 0.000 1.259 261 c N -1.282 117.237 118.600 -0.136 0.000 4.356 261 c HA -0.136 4.434 4.570 -0.000 0.000 0.296 261 c C 0.842 174.946 174.090 0.023 0.000 1.424 261 c CA 0.349 56.669 56.329 -0.015 0.000 2.000 261 c CB -3.513 39.017 42.510 0.035 0.000 1.262 261 c HN 0.355 nan 8.230 nan 0.000 0.789 262 S N 0.612 116.309 115.700 -0.005 0.000 2.552 262 S HA 0.124 4.594 4.470 -0.000 0.000 0.289 262 S C 0.585 175.215 174.600 0.050 0.000 1.304 262 S CA 0.104 58.305 58.200 0.002 0.000 1.063 262 S CB 0.524 63.701 63.200 -0.038 0.000 0.848 262 S HN 0.619 nan 8.310 nan 0.000 0.499 263 E N 1.715 121.950 120.200 0.058 0.000 2.325 263 E HA 0.137 4.487 4.350 -0.000 0.000 0.295 263 E C 0.623 177.272 176.600 0.083 0.000 1.461 263 E CA -0.003 56.461 56.400 0.106 0.000 1.698 263 E CB -0.347 29.427 29.700 0.124 0.000 1.496 263 E HN 0.677 nan 8.360 nan 0.000 0.474 264 I N -3.041 117.558 120.570 0.049 0.000 4.009 264 I HA 0.223 4.393 4.170 -0.000 0.000 0.331 264 I C -0.193 175.915 176.117 -0.015 0.000 1.462 264 I CA -0.372 60.939 61.300 0.018 0.000 1.117 264 I CB 0.725 38.715 38.000 -0.018 0.000 1.091 264 I HN -0.183 nan 8.210 nan 0.000 0.410 265 V N 2.902 122.794 119.914 -0.037 0.000 2.383 265 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 265 V C 0.104 176.019 176.094 -0.298 0.000 1.036 265 V CA -0.356 61.811 62.300 -0.221 0.000 0.889 265 V CB 1.215 32.806 31.823 -0.387 0.000 0.985 265 V HN 0.191 nan 8.190 nan 0.000 0.459 266 E N 3.911 123.897 120.200 -0.357 0.000 2.089 266 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 266 E C -0.954 175.360 176.600 -0.477 0.000 1.023 266 E CA -0.055 56.133 56.400 -0.354 0.000 0.819 266 E CB 1.024 30.522 29.700 -0.338 0.000 1.076 266 E HN 0.619 nan 8.360 nan 0.000 0.396 267 W N 3.137 124.196 121.300 -0.403 0.000 2.417 267 W HA 0.404 5.064 4.660 -0.000 0.000 0.317 267 W C 0.345 176.677 176.519 -0.311 0.000 1.121 267 W CA -0.437 56.679 57.345 -0.380 0.000 1.208 267 W CB 0.916 30.058 29.460 -0.530 0.000 1.253 267 W HN 0.321 nan 8.180 nan 0.000 0.533 268 I N 4.401 124.923 120.570 -0.081 0.000 2.420 268 I HA 0.201 4.371 4.170 -0.000 0.000 0.282 268 I C -0.796 175.140 176.117 -0.302 0.000 1.019 268 I CA -0.881 60.239 61.300 -0.301 0.000 1.130 268 I CB 0.886 38.506 38.000 -0.633 0.000 1.262 268 I HN -0.064 nan 8.210 nan 0.000 0.454 269 V N 6.765 126.579 119.914 -0.166 0.000 2.328 269 V HA 0.337 4.456 4.120 -0.000 0.000 0.278 269 V C -0.092 175.950 176.094 -0.086 0.000 1.021 269 V CA -0.519 61.681 62.300 -0.168 0.000 0.838 269 V CB 0.748 32.509 31.823 -0.103 0.000 0.999 269 V HN 0.337 nan 8.190 nan 0.000 0.447 270 F N 4.017 123.952 119.950 -0.025 0.000 2.429 270 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 270 F C 1.496 177.372 175.800 0.127 0.000 1.109 270 F CA -0.166 57.862 58.000 0.047 0.000 1.232 270 F CB 0.742 39.730 39.000 -0.021 0.000 1.157 270 F HN 0.361 nan 8.300 nan 0.000 0.564 271 R N 1.116 121.824 120.500 0.347 0.000 2.080 271 R HA 0.078 4.417 4.340 -0.000 0.000 0.222 271 R C 0.418 176.885 176.300 0.278 0.000 1.107 271 R CA 0.771 57.066 56.100 0.324 0.000 0.980 271 R CB 0.186 30.570 30.300 0.140 0.000 0.879 271 R HN 0.426 nan 8.270 nan 0.000 0.439 272 R N 1.476 122.100 120.500 0.207 0.000 2.349 272 R HA 0.347 4.687 4.340 -0.000 0.000 0.299 272 R C -2.135 174.227 176.300 0.104 0.000 1.027 272 R CA -2.545 53.635 56.100 0.133 0.000 0.958 272 R CB 0.485 30.835 30.300 0.084 0.000 1.047 272 R HN 0.150 nan 8.270 nan 0.000 0.468 273 P HA 0.255 nan 4.420 nan 0.000 0.280 273 P C -0.479 176.847 177.300 0.044 0.000 1.272 273 P CA -0.582 62.544 63.100 0.044 0.000 0.819 273 P CB 0.855 32.556 31.700 0.002 0.000 1.122 274 V N 2.108 122.055 119.914 0.054 0.000 2.472 274 V HA 0.349 4.469 4.120 -0.000 0.000 0.290 274 V C -2.130 173.871 176.094 -0.155 0.000 1.037 274 V CA -1.991 60.251 62.300 -0.097 0.000 0.908 274 V CB 1.188 32.868 31.823 -0.238 0.000 0.985 274 V HN 0.569 nan 8.190 nan 0.000 0.454 275 P HA 0.506 nan 4.420 nan 0.000 0.278 275 P C -0.770 176.421 177.300 -0.181 0.000 1.238 275 P CA -0.188 62.846 63.100 -0.109 0.000 0.794 275 P CB 1.162 32.818 31.700 -0.074 0.000 0.955 276 I N 0.582 121.084 120.570 -0.113 0.000 2.775 276 I HA 0.320 4.489 4.170 -0.000 0.000 0.295 276 I C -0.487 175.576 176.117 -0.090 0.000 1.287 276 I CA -0.661 60.580 61.300 -0.098 0.000 1.029 276 I CB 2.029 40.011 38.000 -0.031 0.000 1.282 276 I HN 0.397 nan 8.210 nan 0.000 0.426 277 S N 4.593 120.262 115.700 -0.053 0.000 2.652 277 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 277 S C 0.730 175.312 174.600 -0.030 0.000 1.243 277 S CA -0.280 57.894 58.200 -0.043 0.000 0.999 277 S CB 0.919 64.157 63.200 0.064 0.000 0.973 277 S HN 0.610 nan 8.310 nan 0.000 0.544 278 Y N 0.244 120.605 120.300 0.102 0.000 2.256 278 Y HA -0.126 4.423 4.550 -0.000 0.000 0.288 278 Y C 2.688 178.661 175.900 0.122 0.000 1.155 278 Y CA 2.175 60.347 58.100 0.119 0.000 1.203 278 Y CB -1.064 37.465 38.460 0.114 0.000 0.980 278 Y HN 0.978 nan 8.280 nan 0.000 0.530 279 H N -0.013 119.163 119.070 0.177 0.000 2.321 279 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 279 H C 1.965 177.319 175.328 0.043 0.000 1.087 279 H CA 2.220 58.327 56.048 0.099 0.000 1.319 279 H CB -0.129 29.672 29.762 0.064 0.000 1.379 279 H HN 0.356 nan 8.280 nan 0.000 0.501 280 Q N -0.067 119.692 119.800 -0.069 0.000 2.124 280 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 280 Q C 2.534 178.441 176.000 -0.156 0.000 0.977 280 Q CA 1.516 57.220 55.803 -0.165 0.000 0.850 280 Q CB -0.061 28.645 28.738 -0.054 0.000 0.901 280 Q HN 0.482 nan 8.270 nan 0.000 0.429 281 L N 0.836 122.020 121.223 -0.064 0.000 2.127 281 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 281 L C 2.253 178.890 176.870 -0.388 0.000 1.089 281 L CA 0.706 55.451 54.840 -0.159 0.000 0.757 281 L CB -0.338 41.667 42.059 -0.089 0.000 0.899 281 L HN 0.187 nan 8.230 nan 0.000 0.434 282 E N 0.192 120.305 120.200 -0.145 0.000 2.209 282 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 282 E C 2.227 178.713 176.600 -0.191 0.000 0.993 282 E CA 1.298 57.677 56.400 -0.036 0.000 0.819 282 E CB -0.103 29.591 29.700 -0.011 0.000 0.745 282 E HN 0.514 nan 8.360 nan 0.000 0.477 283 A N -0.079 122.534 122.820 -0.346 0.000 1.929 283 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 283 A C 1.965 179.193 177.584 -0.594 0.000 1.176 283 A CA 0.770 52.544 52.037 -0.438 0.000 0.628 283 A CB -0.615 18.067 19.000 -0.529 0.000 0.816 283 A HN 0.151 nan 8.150 nan 0.000 0.444 284 F N -1.271 118.246 119.950 -0.722 0.000 2.113 284 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 284 F C 2.126 177.441 175.800 -0.808 0.000 1.103 284 F CA 1.428 58.737 58.000 -1.151 0.000 1.248 284 F CB -0.783 37.298 39.000 -1.532 0.000 0.999 284 F HN 0.283 nan 8.300 nan 0.000 0.475 285 Y N -0.533 119.678 120.300 -0.149 0.000 2.421 285 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 285 Y C 2.370 178.246 175.900 -0.041 0.000 1.136 285 Y CA 0.655 58.753 58.100 -0.004 0.000 1.255 285 Y CB -1.598 36.872 38.460 0.017 0.000 0.991 285 Y HN -0.062 nan 8.280 nan 0.000 0.552 286 S N -0.177 115.539 115.700 0.027 0.000 2.603 286 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 286 S C 0.696 175.324 174.600 0.046 0.000 0.967 286 S CA 0.093 58.317 58.200 0.039 0.000 0.920 286 S CB -0.226 62.986 63.200 0.020 0.000 0.773 286 S HN 0.094 nan 8.310 nan 0.000 0.529 287 I N 2.009 122.587 120.570 0.014 0.000 2.575 287 I HA 0.299 4.468 4.170 -0.000 0.000 0.285 287 I C -0.054 176.120 176.117 0.096 0.000 1.085 287 I CA -0.168 61.198 61.300 0.110 0.000 1.403 287 I CB -0.030 38.075 38.000 0.174 0.000 1.409 287 I HN 0.064 nan 8.210 nan 0.000 0.557 288 F N 2.675 122.702 119.950 0.129 0.000 2.575 288 F HA 0.534 5.061 4.527 -0.000 0.000 0.330 288 F C 0.784 176.698 175.800 0.191 0.000 1.056 288 F CA -0.311 57.791 58.000 0.170 0.000 0.964 288 F CB 2.057 41.133 39.000 0.126 0.000 1.258 288 F HN 0.437 nan 8.300 nan 0.000 0.484 289 T N -0.979 113.784 114.554 0.349 0.000 2.591 289 T HA 0.671 5.021 4.350 -0.000 0.000 0.274 289 T C -1.024 173.793 174.700 0.195 0.000 0.945 289 T CA -0.263 61.950 62.100 0.189 0.000 1.087 289 T CB 1.449 70.333 68.868 0.027 0.000 1.416 289 T HN 0.797 nan 8.240 nan 0.000 0.514 290 T N -0.622 113.974 114.554 0.070 0.000 2.903 290 T HA 0.813 5.162 4.350 -0.000 0.000 0.299 290 T C -1.179 173.556 174.700 0.059 0.000 1.093 290 T CA -0.726 61.442 62.100 0.113 0.000 1.002 290 T CB 2.085 71.078 68.868 0.209 0.000 1.127 290 T HN 0.635 nan 8.240 nan 0.000 0.488 291 E N 0.360 120.605 120.200 0.075 0.000 2.416 291 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 291 E C -1.047 175.565 176.600 0.020 0.000 0.935 291 E CA -1.005 55.458 56.400 0.106 0.000 0.784 291 E CB 2.482 32.258 29.700 0.126 0.000 1.301 291 E HN 0.622 nan 8.360 nan 0.000 0.454 292 Q N 1.248 120.997 119.800 -0.085 0.000 2.342 292 Q HA 0.388 4.728 4.340 -0.000 0.000 0.267 292 Q C -0.824 175.047 176.000 -0.215 0.000 1.038 292 Q CA -0.516 55.118 55.803 -0.281 0.000 0.832 292 Q CB 2.443 30.804 28.738 -0.629 0.000 1.323 292 Q HN 0.380 nan 8.270 nan 0.000 0.448 293 Q N 0.182 119.906 119.800 -0.126 0.000 2.873 293 Q HA 0.245 4.585 4.340 -0.000 0.000 0.297 293 Q C -1.089 174.874 176.000 -0.062 0.000 1.064 293 Q CA -1.069 54.701 55.803 -0.055 0.000 0.816 293 Q CB 1.061 29.805 28.738 0.010 0.000 1.481 293 Q HN 0.465 nan 8.270 nan 0.000 0.488 294 D N 0.473 120.877 120.400 0.007 0.000 2.455 294 D HA -0.045 4.595 4.640 -0.000 0.000 0.265 294 D C -0.499 175.880 176.300 0.132 0.000 1.284 294 D CA 1.115 55.151 54.000 0.061 0.000 0.944 294 D CB -0.248 40.609 40.800 0.096 0.000 1.121 294 D HN 0.581 nan 8.370 nan 0.000 0.525 295 H N -0.340 118.690 119.070 -0.066 0.000 2.921 295 H HA -0.218 4.337 4.556 -0.000 0.000 0.281 295 H C -0.171 175.126 175.328 -0.052 0.000 1.165 295 H CA 1.231 57.246 56.048 -0.056 0.000 1.151 295 H CB -1.462 28.277 29.762 -0.038 0.000 1.311 295 H HN 0.239 nan 8.280 nan 0.000 0.361 296 V N -2.622 117.297 119.914 0.008 0.000 2.789 296 V HA 0.676 4.795 4.120 -0.000 0.000 0.311 296 V C -0.148 175.919 176.094 -0.047 0.000 1.073 296 V CA -1.069 61.226 62.300 -0.008 0.000 0.921 296 V CB 2.726 34.553 31.823 0.007 0.000 1.009 296 V HN 0.239 nan 8.190 nan 0.000 0.426 297 K N 2.742 123.120 120.400 -0.037 0.000 2.270 297 K HA 0.817 5.137 4.320 -0.000 0.000 0.255 297 K C -0.436 176.158 176.600 -0.010 0.000 0.936 297 K CA -0.129 56.137 56.287 -0.034 0.000 0.809 297 K CB 2.033 34.512 32.500 -0.036 0.000 1.131 297 K HN 1.198 nan 8.250 nan 0.000 0.427 298 S N 1.088 116.793 115.700 0.009 0.000 2.570 298 S HA 0.442 4.912 4.470 -0.000 0.000 0.286 298 S C -0.713 173.913 174.600 0.043 0.000 1.099 298 S CA -0.925 57.285 58.200 0.018 0.000 0.913 298 S CB 1.724 64.936 63.200 0.020 0.000 1.085 298 S HN 0.246 nan 8.310 nan 0.000 0.480 299 V N 2.948 122.885 119.914 0.038 0.000 2.432 299 V HA 0.452 4.572 4.120 -0.000 0.000 0.271 299 V C -0.141 176.029 176.094 0.127 0.000 1.046 299 V CA -0.060 62.296 62.300 0.093 0.000 0.945 299 V CB 0.567 32.407 31.823 0.028 0.000 0.992 299 V HN 0.879 nan 8.190 nan 0.000 0.471 300 E N 3.122 123.439 120.200 0.194 0.000 2.343 300 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 300 E C -1.156 175.500 176.600 0.094 0.000 0.895 300 E CA -0.842 55.603 56.400 0.075 0.000 0.767 300 E CB 2.104 31.845 29.700 0.069 0.000 1.248 300 E HN 0.554 nan 8.360 nan 0.000 0.440 301 Y N 0.636 120.948 120.300 0.021 0.000 2.702 301 Y HA -0.028 4.521 4.550 -0.000 0.000 0.336 301 Y C 0.778 176.647 175.900 -0.051 0.000 1.235 301 Y CA -0.424 57.516 58.100 -0.267 0.000 1.492 301 Y CB 0.257 38.608 38.460 -0.182 0.000 1.308 301 Y HN 0.226 nan 8.280 nan 0.000 0.589 302 L N 6.395 127.708 121.223 0.150 0.000 2.259 302 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 302 L C -0.340 176.684 176.870 0.257 0.000 1.051 302 L CA -0.703 54.252 54.840 0.190 0.000 0.824 302 L CB -0.341 41.885 42.059 0.278 0.000 1.206 302 L HN 0.795 nan 8.230 nan 0.000 0.429 303 R N 2.548 123.087 120.500 0.065 0.000 2.739 303 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 303 R C -0.685 175.529 176.300 -0.144 0.000 1.010 303 R CA -0.800 55.344 56.100 0.072 0.000 0.897 303 R CB 0.776 31.189 30.300 0.188 0.000 1.236 303 R HN 0.447 nan 8.270 nan 0.000 0.466 304 N N 1.299 119.944 118.700 -0.092 0.000 2.727 304 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 304 N C -0.891 174.222 175.510 -0.662 0.000 1.048 304 N CA 1.322 54.265 53.050 -0.178 0.000 0.714 304 N CB -1.136 37.245 38.487 -0.176 0.000 0.959 304 N HN 0.833 nan 8.380 nan 0.000 0.544 305 N N 0.466 118.737 118.700 -0.715 0.000 3.303 305 N HA 0.144 4.884 4.740 -0.000 0.000 0.304 305 N C -0.360 174.546 175.510 -1.006 0.000 1.302 305 N CA -0.262 51.995 53.050 -1.322 0.000 1.213 305 N CB -0.918 36.859 38.487 -1.184 0.000 1.481 305 N HN 0.395 nan 8.380 nan 0.000 0.546 306 F N -1.925 117.692 119.950 -0.553 0.000 2.588 306 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 306 F C 0.093 175.976 175.800 0.138 0.000 1.069 306 F CA -1.602 56.311 58.000 -0.145 0.000 0.931 306 F CB 1.450 40.379 39.000 -0.118 0.000 1.260 306 F HN -0.090 nan 8.300 nan 0.000 0.465 307 R N 2.139 122.847 120.500 0.346 0.000 2.349 307 R HA 0.547 4.886 4.340 -0.000 0.000 0.299 307 R C -2.709 173.660 176.300 0.116 0.000 1.027 307 R CA -1.685 54.520 56.100 0.174 0.000 0.958 307 R CB 1.122 31.513 30.300 0.152 0.000 1.047 307 R HN 0.440 nan 8.270 nan 0.000 0.468 308 P HA -0.019 nan 4.420 nan 0.000 0.271 308 P C -0.946 176.322 177.300 -0.053 0.000 1.233 308 P CA -0.088 63.017 63.100 0.008 0.000 0.789 308 P CB 0.567 32.225 31.700 -0.070 0.000 0.951 309 Q N 0.609 120.372 119.800 -0.062 0.000 2.317 309 Q HA 0.240 4.580 4.340 -0.000 0.000 0.229 309 Q C 0.039 175.987 176.000 -0.087 0.000 0.984 309 Q CA -0.300 55.443 55.803 -0.100 0.000 0.911 309 Q CB 0.558 29.229 28.738 -0.111 0.000 1.217 309 Q HN 0.377 nan 8.270 nan 0.000 0.501 310 Q N -0.271 119.477 119.800 -0.087 0.000 2.445 310 Q HA 0.624 4.964 4.340 -0.000 0.000 0.281 310 Q C -1.208 174.760 176.000 -0.054 0.000 1.101 310 Q CA -0.829 54.941 55.803 -0.055 0.000 0.833 310 Q CB 1.794 30.519 28.738 -0.022 0.000 1.416 310 Q HN 0.713 nan 8.270 nan 0.000 0.451 311 A N 1.104 123.906 122.820 -0.030 0.000 2.363 311 A HA 0.303 4.623 4.320 -0.000 0.000 0.270 311 A C 0.992 178.560 177.584 -0.027 0.000 1.121 311 A CA -0.293 51.726 52.037 -0.030 0.000 0.800 311 A CB 0.109 19.100 19.000 -0.015 0.000 1.052 311 A HN 0.819 nan 8.150 nan 0.000 0.493 312 L N 1.610 122.802 121.223 -0.053 0.000 2.093 312 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 312 L C 1.336 178.187 176.870 -0.031 0.000 1.085 312 L CA 1.695 56.495 54.840 -0.067 0.000 0.755 312 L CB -0.637 41.367 42.059 -0.093 0.000 0.904 312 L HN 1.099 nan 8.230 nan 0.000 0.435 313 N N -0.409 118.285 118.700 -0.010 0.000 1.188 313 N HA -0.353 4.387 4.740 -0.000 0.000 0.128 313 N C 0.585 176.100 175.510 0.007 0.000 0.759 313 N CA 1.735 54.795 53.050 0.017 0.000 0.905 313 N CB -1.078 37.452 38.487 0.071 0.000 1.156 313 N HN 0.468 nan 8.380 nan 0.000 0.553 314 D N 1.737 122.164 120.400 0.044 0.000 2.363 314 D HA -0.032 4.608 4.640 -0.000 0.000 0.226 314 D C -0.019 176.283 176.300 0.003 0.000 1.020 314 D CA 0.768 54.792 54.000 0.041 0.000 0.892 314 D CB -0.040 40.822 40.800 0.104 0.000 0.900 314 D HN 0.346 nan 8.370 nan 0.000 0.531 315 R N 0.496 120.968 120.500 -0.046 0.000 2.459 315 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 315 R C 0.087 176.365 176.300 -0.036 0.000 1.050 315 R CA -0.786 55.278 56.100 -0.060 0.000 1.055 315 R CB 2.237 32.473 30.300 -0.105 0.000 1.045 315 R HN 0.016 nan 8.270 nan 0.000 0.495 316 V N -0.506 119.405 119.914 -0.005 0.000 2.769 316 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 316 V C -0.252 175.864 176.094 0.038 0.000 1.058 316 V CA -0.840 61.456 62.300 -0.006 0.000 0.952 316 V CB 2.073 33.894 31.823 -0.003 0.000 1.019 316 V HN 0.405 nan 8.190 nan 0.000 0.445 317 V N 3.749 123.674 119.914 0.018 0.000 2.481 317 V HA 0.499 4.619 4.120 -0.000 0.000 0.286 317 V C 0.610 176.770 176.094 0.111 0.000 1.042 317 V CA 0.050 62.395 62.300 0.075 0.000 0.928 317 V CB 1.352 33.161 31.823 -0.022 0.000 0.986 317 V HN 1.079 nan 8.190 nan 0.000 0.462 318 S N 3.881 119.686 115.700 0.175 0.000 2.617 318 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 318 S C -0.317 174.385 174.600 0.169 0.000 1.189 318 S CA -0.738 57.530 58.200 0.113 0.000 1.036 318 S CB 1.208 64.471 63.200 0.104 0.000 1.014 318 S HN 0.795 nan 8.310 nan 0.000 0.522 319 K N 1.105 121.514 120.400 0.015 0.000 2.535 319 K HA 0.437 4.756 4.320 -0.000 0.000 0.250 319 K C -0.293 176.147 176.600 -0.267 0.000 0.948 319 K CA -0.518 55.712 56.287 -0.096 0.000 0.796 319 K CB 1.528 34.047 32.500 0.031 0.000 1.216 319 K HN 0.688 nan 8.250 nan 0.000 0.432 320 S N 0.000 115.404 115.700 -0.493 0.000 2.498 320 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 320 S CA 0.000 57.900 58.200 -0.500 0.000 1.107 320 S CB 0.000 62.552 63.200 -1.079 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517