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 2he0_1_A DATA FIRST_RESID 50 DATA SEQUENCE HNQTDRTGAT ALHLAAAYSR SDAAKRLLEA SADANIQDNM GRTPLHAAVS DATA SEQUENCE ADAQGVFQIL IRNRATDLDA RMHDGTTPLI LAARLAVEGM LEDLINSHAD DATA SEQUENCE VNAVDDLGKS ALHWAAAVNN VDAAVVLLKN GANKDMQNNR EETPLFLAAR DATA SEQUENCE EGSYETAKVL LDHFANRDIT DHMDRLPRDI AQERMHHDIV RLLDL 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 50 H HA 0.000 nan 4.556 nan 0.000 0.296 50 H C 0.000 175.347 175.328 0.032 0.000 0.993 50 H CA 0.000 56.062 56.048 0.023 0.000 1.023 50 H CB 0.000 29.772 29.762 0.016 0.000 1.292 51 N N 1.432 120.274 118.700 0.237 0.000 2.268 51 N HA 0.041 4.782 4.740 0.002 0.000 0.204 51 N C -0.086 175.416 175.510 -0.014 0.000 1.124 51 N CA 0.143 53.276 53.050 0.138 0.000 0.838 51 N CB 0.605 39.212 38.487 0.201 0.000 0.994 51 N HN 0.580 nan 8.380 nan 0.000 0.489 52 Q N 1.269 120.973 119.800 -0.160 0.000 2.364 52 Q HA 0.062 4.403 4.340 0.002 0.000 0.267 52 Q C -0.282 175.689 176.000 -0.048 0.000 0.999 52 Q CA 0.271 55.989 55.803 -0.141 0.000 0.886 52 Q CB 0.614 29.229 28.738 -0.204 0.000 1.243 52 Q HN 0.223 nan 8.270 nan 0.000 0.415 53 T N 0.432 114.962 114.554 -0.039 0.000 2.940 53 T HA 0.399 4.750 4.350 0.002 0.000 0.288 53 T C -0.303 174.379 174.700 -0.030 0.000 1.033 53 T CA -0.852 61.231 62.100 -0.028 0.000 1.033 53 T CB 1.451 70.298 68.868 -0.036 0.000 1.079 53 T HN 0.712 nan 8.240 nan 0.000 0.496 54 D N 0.488 120.870 120.400 -0.029 0.000 2.507 54 D HA 0.244 4.885 4.640 0.002 0.000 0.280 54 D C 1.286 177.568 176.300 -0.029 0.000 1.219 54 D CA -1.031 52.955 54.000 -0.023 0.000 1.085 54 D CB 0.523 41.318 40.800 -0.008 0.000 1.134 54 D HN 0.551 nan 8.370 nan 0.000 0.583 55 R N -1.658 118.830 120.500 -0.020 0.000 2.193 55 R HA -0.082 4.259 4.340 0.002 0.000 0.229 55 R C 1.656 177.940 176.300 -0.027 0.000 1.110 55 R CA 1.771 57.859 56.100 -0.019 0.000 0.988 55 R CB -0.365 29.928 30.300 -0.012 0.000 0.871 55 R HN 0.703 nan 8.270 nan 0.000 0.458 56 T N -4.126 110.406 114.554 -0.037 0.000 3.107 56 T HA 0.210 4.561 4.350 0.002 0.000 0.249 56 T C 1.184 175.829 174.700 -0.091 0.000 1.096 56 T CA 0.397 62.466 62.100 -0.053 0.000 1.012 56 T CB 0.747 69.585 68.868 -0.049 0.000 0.977 56 T HN 0.340 nan 8.240 nan 0.000 0.527 57 G N 1.133 109.878 108.800 -0.092 0.000 2.179 57 G HA2 -0.100 3.861 3.960 0.002 0.000 0.260 57 G HA3 -0.100 3.861 3.960 0.002 0.000 0.260 57 G C 0.314 175.065 174.900 -0.249 0.000 0.977 57 G CA -0.114 44.910 45.100 -0.126 0.000 0.641 57 G HN 1.283 nan 8.290 nan 0.000 0.533 58 A N 1.173 123.843 122.820 -0.250 0.000 2.451 58 A HA 0.632 4.953 4.320 0.002 0.000 0.266 58 A C 1.120 178.666 177.584 -0.065 0.000 1.119 58 A CA 1.171 53.021 52.037 -0.312 0.000 0.786 58 A CB 0.004 18.939 19.000 -0.108 0.000 1.061 58 A HN 1.712 nan 8.150 nan 0.000 0.503 59 T N 0.048 114.678 114.554 0.125 0.000 2.754 59 T HA 0.470 4.821 4.350 0.002 0.000 0.286 59 T C 1.506 176.314 174.700 0.181 0.000 0.997 59 T CA -0.040 62.176 62.100 0.193 0.000 0.982 59 T CB 0.873 69.897 68.868 0.259 0.000 1.027 59 T HN 1.143 nan 8.240 nan 0.000 0.529 60 A N 0.328 123.220 122.820 0.120 0.000 1.908 60 A HA -0.032 4.288 4.320 0.002 0.000 0.218 60 A C 2.186 179.836 177.584 0.109 0.000 1.181 60 A CA 1.653 53.749 52.037 0.100 0.000 0.627 60 A CB -1.094 17.950 19.000 0.074 0.000 0.818 60 A HN 0.781 nan 8.150 nan 0.000 0.445 61 L N -0.730 120.550 121.223 0.095 0.000 2.083 61 L HA -0.140 4.201 4.340 0.002 0.000 0.209 61 L C 2.221 179.108 176.870 0.027 0.000 1.083 61 L CA 2.403 57.266 54.840 0.039 0.000 0.752 61 L CB -0.897 41.154 42.059 -0.013 0.000 0.899 61 L HN 0.559 nan 8.230 nan 0.000 0.433 62 H N -1.131 117.969 119.070 0.049 0.000 2.387 62 H HA -0.162 4.395 4.556 0.001 0.000 0.299 62 H C 2.145 177.514 175.328 0.069 0.000 1.099 62 H CA 2.207 58.284 56.048 0.049 0.000 1.315 62 H CB -0.227 29.559 29.762 0.040 0.000 1.380 62 H HN 0.302 nan 8.280 nan 0.000 0.513 63 L N -0.554 120.809 121.223 0.234 0.000 2.109 63 L HA -0.068 4.273 4.340 0.002 0.000 0.207 63 L C 2.744 179.789 176.870 0.292 0.000 1.086 63 L CA 0.710 55.718 54.840 0.281 0.000 0.760 63 L CB -0.469 41.735 42.059 0.242 0.000 0.910 63 L HN 0.328 nan 8.230 nan 0.000 0.437 64 A N 0.412 123.338 122.820 0.176 0.000 1.883 64 A HA -0.212 4.109 4.320 0.002 0.000 0.217 64 A C 2.571 180.224 177.584 0.115 0.000 1.186 64 A CA 1.871 53.990 52.037 0.137 0.000 0.624 64 A CB -0.790 18.257 19.000 0.078 0.000 0.822 64 A HN 0.386 nan 8.150 nan 0.000 0.444 65 A N -0.066 122.799 122.820 0.076 0.000 1.873 65 A HA 0.041 4.362 4.320 0.002 0.000 0.218 65 A C 2.548 180.145 177.584 0.022 0.000 1.193 65 A CA 2.671 54.736 52.037 0.045 0.000 0.629 65 A CB -1.211 17.801 19.000 0.019 0.000 0.826 65 A HN 1.205 nan 8.150 nan 0.000 0.447 66 A N -2.261 120.555 122.820 -0.008 0.000 1.969 66 A HA -0.007 4.314 4.320 0.002 0.000 0.218 66 A C 1.811 179.190 177.584 -0.343 0.000 1.169 66 A CA 1.436 53.363 52.037 -0.182 0.000 0.635 66 A CB -0.584 18.261 19.000 -0.258 0.000 0.810 66 A HN 0.610 nan 8.150 nan 0.000 0.445 67 Y N -0.286 120.032 120.300 0.029 0.000 2.468 67 Y HA 0.231 4.783 4.550 0.002 0.000 0.268 67 Y C 1.071 176.982 175.900 0.019 0.000 1.177 67 Y CA 0.109 58.221 58.100 0.021 0.000 1.265 67 Y CB -0.072 38.400 38.460 0.021 0.000 1.103 67 Y HN 0.236 nan 8.280 nan 0.000 0.522 68 S N -0.093 115.672 115.700 0.108 0.000 3.631 68 S HA -0.255 4.216 4.470 0.002 0.000 0.366 68 S C 0.635 175.288 174.600 0.089 0.000 0.993 68 S CA 0.739 58.988 58.200 0.082 0.000 1.167 68 S CB -1.695 61.542 63.200 0.061 0.000 0.909 68 S HN 0.605 nan 8.310 nan 0.000 0.478 69 R N 0.427 120.987 120.500 0.100 0.000 2.825 69 R HA 0.675 5.016 4.340 0.002 0.000 0.261 69 R C 1.219 177.549 176.300 0.050 0.000 1.341 69 R CA 0.393 56.536 56.100 0.072 0.000 1.353 69 R CB -0.464 29.881 30.300 0.075 0.000 1.191 69 R HN 0.362 nan 8.270 nan 0.000 0.590 70 S N 1.208 116.933 115.700 0.041 0.000 2.359 70 S HA -0.186 4.285 4.470 0.002 0.000 0.223 70 S C 1.263 175.876 174.600 0.021 0.000 1.039 70 S CA 1.852 60.070 58.200 0.029 0.000 1.042 70 S CB 0.012 63.227 63.200 0.026 0.000 0.915 70 S HN 0.819 nan 8.310 nan 0.000 0.439 71 D N 1.089 121.501 120.400 0.020 0.000 2.117 71 D HA 0.012 4.653 4.640 0.002 0.000 0.197 71 D C 2.150 178.458 176.300 0.014 0.000 0.987 71 D CA 1.195 55.203 54.000 0.014 0.000 0.829 71 D CB -0.504 40.303 40.800 0.012 0.000 0.961 71 D HN 0.364 nan 8.370 nan 0.000 0.460 72 A N 1.029 123.861 122.820 0.020 0.000 1.908 72 A HA -0.102 4.219 4.320 0.002 0.000 0.218 72 A C 2.320 179.917 177.584 0.022 0.000 1.181 72 A CA 2.363 54.413 52.037 0.022 0.000 0.627 72 A CB -0.768 18.249 19.000 0.029 0.000 0.818 72 A HN 0.240 nan 8.150 nan 0.000 0.445 73 A N -0.056 122.777 122.820 0.022 0.000 1.883 73 A HA -0.211 4.110 4.320 0.002 0.000 0.217 73 A C 2.134 179.719 177.584 0.002 0.000 1.186 73 A CA 1.941 53.985 52.037 0.012 0.000 0.624 73 A CB -0.493 18.513 19.000 0.009 0.000 0.822 73 A HN 0.563 nan 8.150 nan 0.000 0.444 74 K N -0.943 119.458 120.400 0.001 0.000 2.026 74 K HA -0.117 4.204 4.320 0.002 0.000 0.208 74 K C 2.276 178.874 176.600 -0.003 0.000 1.048 74 K CA 1.217 57.502 56.287 -0.005 0.000 0.929 74 K CB -0.215 32.283 32.500 -0.004 0.000 0.713 74 K HN 0.262 nan 8.250 nan 0.000 0.439 75 R N 1.117 121.618 120.500 0.002 0.000 2.081 75 R HA -0.090 4.251 4.340 0.002 0.000 0.235 75 R C 2.411 178.713 176.300 0.004 0.000 1.131 75 R CA 1.136 57.238 56.100 0.003 0.000 0.960 75 R CB -0.995 29.309 30.300 0.006 0.000 0.856 75 R HN 0.233 nan 8.270 nan 0.000 0.436 76 L N 0.600 121.829 121.223 0.009 0.000 1.989 76 L HA -0.193 4.148 4.340 0.002 0.000 0.211 76 L C 2.569 179.441 176.870 0.003 0.000 1.071 76 L CA 1.366 56.214 54.840 0.013 0.000 0.749 76 L CB -0.540 41.532 42.059 0.022 0.000 0.890 76 L HN 0.101 nan 8.230 nan 0.000 0.431 77 L N -0.771 120.449 121.223 -0.004 0.000 2.093 77 L HA -0.205 4.136 4.340 0.002 0.000 0.208 77 L C 2.484 179.346 176.870 -0.013 0.000 1.085 77 L CA 1.178 56.011 54.840 -0.012 0.000 0.755 77 L CB -0.488 41.559 42.059 -0.021 0.000 0.904 77 L HN 0.289 nan 8.230 nan 0.000 0.435 78 E N 0.262 120.455 120.200 -0.011 0.000 2.153 78 E HA -0.180 4.171 4.350 0.002 0.000 0.194 78 E C 1.843 178.435 176.600 -0.013 0.000 0.988 78 E CA 1.097 57.490 56.400 -0.012 0.000 0.811 78 E CB -0.132 29.562 29.700 -0.009 0.000 0.746 78 E HN 0.466 nan 8.360 nan 0.000 0.466 79 A N 0.223 123.035 122.820 -0.012 0.000 2.291 79 A HA 0.137 4.458 4.320 0.002 0.000 0.220 79 A C 0.702 178.271 177.584 -0.025 0.000 1.262 79 A CA 0.289 52.314 52.037 -0.019 0.000 0.867 79 A CB -0.093 18.896 19.000 -0.017 0.000 0.888 79 A HN 0.066 nan 8.150 nan 0.000 0.487 80 S N -2.468 113.221 115.700 -0.019 0.000 3.482 80 S HA -0.172 4.299 4.470 0.002 0.000 0.294 80 S C 0.660 175.254 174.600 -0.010 0.000 1.244 80 S CA 0.359 58.548 58.200 -0.018 0.000 0.911 80 S CB -2.258 60.927 63.200 -0.024 0.000 1.070 80 S HN 1.837 nan 8.310 nan 0.000 0.614 81 A N 1.452 124.271 122.820 -0.002 0.000 2.531 81 A HA 0.329 4.650 4.320 0.002 0.000 0.236 81 A C 0.418 178.011 177.584 0.015 0.000 1.062 81 A CA 0.259 52.308 52.037 0.020 0.000 0.760 81 A CB 0.205 19.223 19.000 0.030 0.000 0.995 81 A HN 0.384 nan 8.150 nan 0.000 0.501 82 D N 2.084 122.503 120.400 0.031 0.000 2.371 82 D HA 0.334 4.975 4.640 0.002 0.000 0.256 82 D C 1.047 177.350 176.300 0.006 0.000 1.193 82 D CA 0.686 54.700 54.000 0.023 0.000 0.881 82 D CB 1.181 42.006 40.800 0.041 0.000 1.143 82 D HN 0.487 nan 8.370 nan 0.000 0.473 83 A N 4.532 127.343 122.820 -0.014 0.000 2.167 83 A HA -0.074 4.247 4.320 0.002 0.000 0.214 83 A C 1.139 178.694 177.584 -0.049 0.000 1.151 83 A CA 0.463 52.474 52.037 -0.043 0.000 0.735 83 A CB 0.058 19.028 19.000 -0.050 0.000 0.802 83 A HN 0.599 nan 8.150 nan 0.000 0.467 84 N N -0.096 118.596 118.700 -0.013 0.000 2.282 84 N HA 0.240 4.981 4.740 0.002 0.000 0.240 84 N C -0.442 175.097 175.510 0.049 0.000 1.182 84 N CA -0.077 52.977 53.050 0.007 0.000 0.874 84 N CB 0.555 39.050 38.487 0.013 0.000 1.126 84 N HN 0.402 nan 8.380 nan 0.000 0.516 85 I N 1.733 122.344 120.570 0.068 0.000 2.618 85 I HA -0.060 4.111 4.170 0.002 0.000 0.284 85 I C 0.618 176.876 176.117 0.234 0.000 1.146 85 I CA 0.321 61.705 61.300 0.139 0.000 1.425 85 I CB 0.467 38.564 38.000 0.162 0.000 1.383 85 I HN -0.126 nan 8.210 nan 0.000 0.562 86 Q N 5.334 125.229 119.800 0.158 0.000 2.256 86 Q HA 0.152 4.493 4.340 0.002 0.000 0.254 86 Q C -0.356 175.665 176.000 0.034 0.000 0.916 86 Q CA -0.838 55.033 55.803 0.113 0.000 0.932 86 Q CB 1.483 30.239 28.738 0.029 0.000 1.207 86 Q HN 0.571 nan 8.270 nan 0.000 0.426 87 D N 1.536 121.891 120.400 -0.075 0.000 2.398 87 D HA -0.039 4.602 4.640 0.002 0.000 0.264 87 D C 0.429 176.677 176.300 -0.087 0.000 1.263 87 D CA -0.310 53.562 54.000 -0.213 0.000 1.037 87 D CB 0.441 40.996 40.800 -0.409 0.000 1.101 87 D HN 0.253 nan 8.370 nan 0.000 0.551 88 N N -0.916 117.745 118.700 -0.065 0.000 2.364 88 N HA -0.052 4.689 4.740 0.002 0.000 0.183 88 N C 1.186 176.744 175.510 0.081 0.000 1.022 88 N CA 0.858 53.922 53.050 0.023 0.000 0.883 88 N CB -0.280 38.206 38.487 -0.001 0.000 0.965 88 N HN 0.484 nan 8.380 nan 0.000 0.438 89 M N -1.267 118.304 119.600 -0.050 0.000 2.383 89 M HA 0.227 4.708 4.480 0.002 0.000 0.247 89 M C 0.801 176.791 176.300 -0.518 0.000 1.117 89 M CA -0.014 55.226 55.300 -0.099 0.000 0.995 89 M CB 0.664 33.206 32.600 -0.096 0.000 1.480 89 M HN 0.125 nan 8.290 nan 0.000 0.485 90 G N 1.689 110.026 108.800 -0.771 0.000 2.148 90 G HA2 -0.258 3.703 3.960 0.002 0.000 0.254 90 G HA3 -0.258 3.703 3.960 0.002 0.000 0.254 90 G C 0.002 174.653 174.900 -0.415 0.000 0.981 90 G CA -0.160 44.389 45.100 -0.919 0.000 0.670 90 G HN 0.448 nan 8.290 nan 0.000 0.528 91 R N 1.249 121.579 120.500 -0.284 0.000 2.491 91 R HA 0.461 4.802 4.340 0.002 0.000 0.283 91 R C 1.231 177.680 176.300 0.249 0.000 1.072 91 R CA 0.643 56.674 56.100 -0.116 0.000 1.048 91 R CB 0.482 30.770 30.300 -0.020 0.000 0.983 91 R HN 0.429 nan 8.270 nan 0.000 0.450 92 T N -0.214 114.587 114.554 0.410 0.000 2.862 92 T HA 0.240 4.591 4.350 0.002 0.000 0.276 92 T C -1.849 172.817 174.700 -0.057 0.000 0.974 92 T CA -1.996 60.212 62.100 0.180 0.000 0.966 92 T CB 1.403 70.328 68.868 0.094 0.000 1.072 92 T HN 0.219 nan 8.240 nan 0.000 0.538 93 P HA -0.059 nan 4.420 nan 0.000 0.217 93 P C 1.580 178.817 177.300 -0.106 0.000 1.148 93 P CA 0.341 63.227 63.100 -0.356 0.000 0.828 93 P CB -0.056 31.433 31.700 -0.351 0.000 0.783 94 L N -1.024 120.139 121.223 -0.100 0.000 2.056 94 L HA -0.164 4.177 4.340 0.002 0.000 0.207 94 L C 2.084 178.930 176.870 -0.040 0.000 1.078 94 L CA 2.002 56.798 54.840 -0.074 0.000 0.749 94 L CB -1.483 40.489 42.059 -0.146 0.000 0.901 94 L HN 0.035 nan 8.230 nan 0.000 0.433 95 H N -0.521 118.553 119.070 0.006 0.000 2.353 95 H HA -0.132 4.425 4.556 0.001 0.000 0.298 95 H C 2.171 177.504 175.328 0.007 0.000 1.103 95 H CA 1.850 57.901 56.048 0.005 0.000 1.293 95 H CB -0.310 29.447 29.762 -0.009 0.000 1.372 95 H HN 0.527 nan 8.280 nan 0.000 0.501 96 A N 0.650 123.551 122.820 0.135 0.000 1.929 96 A HA -0.004 4.317 4.320 0.002 0.000 0.216 96 A C 2.493 180.102 177.584 0.042 0.000 1.176 96 A CA 1.215 53.303 52.037 0.085 0.000 0.628 96 A CB -0.848 18.221 19.000 0.114 0.000 0.816 96 A HN 0.472 nan 8.150 nan 0.000 0.444 97 A N -0.407 122.445 122.820 0.053 0.000 1.898 97 A HA 0.030 4.351 4.320 0.002 0.000 0.216 97 A C 2.206 179.815 177.584 0.042 0.000 1.181 97 A CA 1.703 53.781 52.037 0.069 0.000 0.620 97 A CB -0.864 18.218 19.000 0.137 0.000 0.819 97 A HN 0.350 nan 8.150 nan 0.000 0.442 98 V N -0.456 119.486 119.914 0.046 0.000 2.261 98 V HA -0.227 3.894 4.120 0.002 0.000 0.246 98 V C 2.782 178.843 176.094 -0.055 0.000 1.047 98 V CA 2.330 64.604 62.300 -0.042 0.000 1.015 98 V CB -0.949 30.861 31.823 -0.023 0.000 0.642 98 V HN 0.643 nan 8.190 nan 0.000 0.446 99 S N -0.073 115.615 115.700 -0.021 0.000 2.383 99 S HA -0.183 4.288 4.470 0.002 0.000 0.229 99 S C 1.845 176.413 174.600 -0.053 0.000 1.030 99 S CA 1.643 59.822 58.200 -0.036 0.000 1.002 99 S CB -0.290 62.899 63.200 -0.019 0.000 0.829 99 S HN 0.640 nan 8.310 nan 0.000 0.467 100 A N -0.008 122.781 122.820 -0.052 0.000 2.275 100 A HA 0.260 4.581 4.320 0.002 0.000 0.212 100 A C 0.765 178.311 177.584 -0.063 0.000 1.201 100 A CA 0.825 52.821 52.037 -0.068 0.000 0.843 100 A CB -0.318 18.633 19.000 -0.081 0.000 0.873 100 A HN 0.523 nan 8.150 nan 0.000 0.492 101 D N -1.267 119.090 120.400 -0.071 0.000 2.686 101 D HA -0.187 4.454 4.640 0.002 0.000 0.235 101 D C 0.187 176.451 176.300 -0.061 0.000 1.160 101 D CA 0.917 54.864 54.000 -0.089 0.000 0.645 101 D CB -1.386 39.365 40.800 -0.082 0.000 1.039 101 D HN 0.608 nan 8.370 nan 0.000 0.423 102 A N 1.339 124.141 122.820 -0.029 0.000 2.650 102 A HA 0.251 4.572 4.320 0.002 0.000 0.320 102 A C 1.493 179.109 177.584 0.054 0.000 1.466 102 A CA -0.389 51.656 52.037 0.013 0.000 1.099 102 A CB 0.557 19.574 19.000 0.028 0.000 1.136 102 A HN 0.199 nan 8.150 nan 0.000 0.532 103 Q N 2.104 121.922 119.800 0.031 0.000 2.084 103 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 103 Q C 2.139 178.224 176.000 0.142 0.000 0.978 103 Q CA 2.065 57.911 55.803 0.072 0.000 0.844 103 Q CB -0.406 28.348 28.738 0.027 0.000 0.898 103 Q HN 0.868 nan 8.270 nan 0.000 0.426 104 G N 0.286 109.138 108.800 0.087 0.000 2.433 104 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 104 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 104 G C 1.621 176.565 174.900 0.074 0.000 1.186 104 G CA 1.105 46.249 45.100 0.072 0.000 0.779 104 G HN 0.275 nan 8.290 nan 0.000 0.543 105 V N 0.555 120.516 119.914 0.078 0.000 2.427 105 V HA -0.095 4.026 4.120 0.002 0.000 0.248 105 V C 2.321 178.453 176.094 0.063 0.000 1.051 105 V CA 1.661 63.995 62.300 0.056 0.000 1.048 105 V CB -0.703 31.151 31.823 0.052 0.000 0.666 105 V HN 0.375 nan 8.190 nan 0.000 0.456 106 F N 1.259 121.192 119.950 -0.028 0.000 2.091 106 F HA -0.268 4.259 4.527 0.001 0.000 0.299 106 F C 2.571 178.350 175.800 -0.034 0.000 1.103 106 F CA 2.032 60.009 58.000 -0.037 0.000 1.228 106 F CB -0.247 38.731 39.000 -0.037 0.000 0.984 106 F HN 0.113 nan 8.300 nan 0.000 0.477 107 Q N 0.492 120.289 119.800 -0.005 0.000 2.079 107 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 107 Q C 2.513 178.418 176.000 -0.157 0.000 0.974 107 Q CA 1.935 57.670 55.803 -0.113 0.000 0.840 107 Q CB -0.599 28.162 28.738 0.038 0.000 0.898 107 Q HN 0.551 nan 8.270 nan 0.000 0.430 108 I N 0.479 120.993 120.570 -0.093 0.000 2.226 108 I HA -0.285 3.885 4.170 0.002 0.000 0.245 108 I C 2.267 178.310 176.117 -0.124 0.000 1.100 108 I CA 0.915 62.166 61.300 -0.082 0.000 1.374 108 I CB -0.260 37.716 38.000 -0.041 0.000 1.057 108 I HN 0.105 nan 8.210 nan 0.000 0.413 109 L N 0.506 121.631 121.223 -0.164 0.000 2.056 109 L HA -0.188 4.153 4.340 0.002 0.000 0.207 109 L C 2.560 179.289 176.870 -0.234 0.000 1.078 109 L CA 1.543 56.274 54.840 -0.181 0.000 0.749 109 L CB -0.594 41.362 42.059 -0.171 0.000 0.901 109 L HN 0.328 nan 8.230 nan 0.000 0.433 110 I N -2.788 117.555 120.570 -0.378 0.000 2.493 110 I HA -0.202 3.969 4.170 0.002 0.000 0.254 110 I C 2.480 178.474 176.117 -0.205 0.000 1.160 110 I CA 1.214 62.303 61.300 -0.351 0.000 1.445 110 I CB -0.401 37.269 38.000 -0.551 0.000 1.086 110 I HN 0.105 nan 8.210 nan 0.000 0.433 111 R N 1.284 121.680 120.500 -0.173 0.000 2.235 111 R HA -0.006 4.335 4.340 0.002 0.000 0.213 111 R C 0.447 176.700 176.300 -0.078 0.000 1.059 111 R CA 0.333 56.372 56.100 -0.103 0.000 0.997 111 R CB -0.483 29.768 30.300 -0.081 0.000 0.884 111 R HN 0.443 nan 8.270 nan 0.000 0.462 112 N N 1.254 119.901 118.700 -0.089 0.000 2.411 112 N HA -0.017 4.724 4.740 0.002 0.000 0.259 112 N C 0.852 176.327 175.510 -0.058 0.000 1.103 112 N CA -0.038 52.972 53.050 -0.065 0.000 0.954 112 N CB 0.873 39.320 38.487 -0.067 0.000 1.085 112 N HN -0.071 nan 8.380 nan 0.000 0.485 113 R N 3.433 123.908 120.500 -0.041 0.000 2.105 113 R HA -0.154 4.187 4.340 0.002 0.000 0.239 113 R C 1.218 177.500 176.300 -0.030 0.000 1.135 113 R CA 1.720 57.801 56.100 -0.031 0.000 0.967 113 R CB -0.245 30.042 30.300 -0.022 0.000 0.861 113 R HN 0.682 nan 8.270 nan 0.000 0.442 114 A N 0.300 123.102 122.820 -0.030 0.000 2.119 114 A HA 0.030 4.351 4.320 0.002 0.000 0.217 114 A C 0.656 178.220 177.584 -0.032 0.000 1.153 114 A CA 0.678 52.700 52.037 -0.025 0.000 0.692 114 A CB -0.231 18.756 19.000 -0.020 0.000 0.799 114 A HN 0.315 nan 8.150 nan 0.000 0.458 115 T N 1.879 116.404 114.554 -0.048 0.000 2.871 115 T HA 0.103 4.454 4.350 0.002 0.000 0.296 115 T C -0.186 174.483 174.700 -0.052 0.000 0.998 115 T CA 0.237 62.300 62.100 -0.062 0.000 1.162 115 T CB 0.398 69.209 68.868 -0.095 0.000 0.947 115 T HN 0.319 nan 8.240 nan 0.000 0.536 116 D N 3.268 123.642 120.400 -0.044 0.000 2.393 116 D HA 0.120 4.761 4.640 0.002 0.000 0.232 116 D C 1.084 177.351 176.300 -0.054 0.000 1.192 116 D CA -0.367 53.614 54.000 -0.031 0.000 0.882 116 D CB 0.286 41.081 40.800 -0.009 0.000 1.038 116 D HN 0.449 nan 8.370 nan 0.000 0.499 117 L N 2.258 123.451 121.223 -0.050 0.000 2.376 117 L HA -0.016 4.325 4.340 0.002 0.000 0.219 117 L C 0.776 177.617 176.870 -0.048 0.000 1.133 117 L CA 0.680 55.483 54.840 -0.062 0.000 0.816 117 L CB 0.044 42.080 42.059 -0.039 0.000 0.933 117 L HN 0.299 nan 8.230 nan 0.000 0.449 118 D N 0.641 121.030 120.400 -0.018 0.000 2.388 118 D HA 0.195 4.836 4.640 0.002 0.000 0.221 118 D C 0.836 177.155 176.300 0.031 0.000 1.133 118 D CA 0.066 54.072 54.000 0.010 0.000 0.831 118 D CB 0.404 41.221 40.800 0.027 0.000 0.962 118 D HN 0.108 nan 8.370 nan 0.000 0.502 119 A N 1.118 123.946 122.820 0.014 0.000 2.531 119 A HA 0.197 4.518 4.320 0.002 0.000 0.236 119 A C 0.492 178.213 177.584 0.228 0.000 1.062 119 A CA 0.171 52.267 52.037 0.098 0.000 0.760 119 A CB 0.347 19.404 19.000 0.096 0.000 0.995 119 A HN 0.090 nan 8.150 nan 0.000 0.501 120 R N 1.908 122.516 120.500 0.180 0.000 2.445 120 R HA 0.452 4.793 4.340 0.002 0.000 0.308 120 R C -0.166 176.119 176.300 -0.025 0.000 0.961 120 R CA -0.427 55.745 56.100 0.120 0.000 0.862 120 R CB 1.529 31.876 30.300 0.079 0.000 1.144 120 R HN 0.829 nan 8.270 nan 0.000 0.447 121 M N 1.706 121.179 119.600 -0.213 0.000 2.043 121 M HA 0.040 4.521 4.480 0.002 0.000 0.272 121 M C 1.030 177.239 176.300 -0.152 0.000 1.279 121 M CA 0.060 55.140 55.300 -0.366 0.000 1.109 121 M CB 0.298 32.638 32.600 -0.434 0.000 1.377 121 M HN 0.575 nan 8.290 nan 0.000 0.469 122 H N 0.378 119.396 119.070 -0.086 0.000 2.563 122 H HA -0.032 4.525 4.556 0.001 0.000 0.272 122 H C 0.508 175.817 175.328 -0.032 0.000 1.005 122 H CA 0.872 56.893 56.048 -0.045 0.000 1.171 122 H CB -0.519 29.218 29.762 -0.041 0.000 1.351 122 H HN 0.535 nan 8.280 nan 0.000 0.602 123 D N -1.908 118.526 120.400 0.057 0.000 2.440 123 D HA 0.133 4.774 4.640 0.002 0.000 0.216 123 D C 1.568 177.892 176.300 0.040 0.000 1.150 123 D CA 0.291 54.317 54.000 0.042 0.000 0.832 123 D CB 0.024 40.840 40.800 0.025 0.000 0.992 123 D HN 0.226 nan 8.370 nan 0.000 0.502 124 G N 0.186 109.007 108.800 0.035 0.000 2.179 124 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 124 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 124 G C 0.428 175.357 174.900 0.049 0.000 0.977 124 G CA 0.376 45.505 45.100 0.048 0.000 0.641 124 G HN 0.434 nan 8.290 nan 0.000 0.533 125 T N 2.351 116.908 114.554 0.006 0.000 2.867 125 T HA 0.445 4.796 4.350 0.002 0.000 0.297 125 T C 1.050 175.827 174.700 0.128 0.000 0.989 125 T CA 0.945 63.047 62.100 0.003 0.000 1.159 125 T CB 0.943 69.753 68.868 -0.097 0.000 0.928 125 T HN 0.898 nan 8.240 nan 0.000 0.538 126 T N 1.757 116.402 114.554 0.152 0.000 2.912 126 T HA 0.391 4.742 4.350 0.002 0.000 0.280 126 T C -1.956 172.813 174.700 0.115 0.000 0.989 126 T CA -2.251 59.966 62.100 0.196 0.000 0.995 126 T CB 1.223 70.146 68.868 0.092 0.000 1.077 126 T HN 0.087 nan 8.240 nan 0.000 0.531 127 P HA -0.043 nan 4.420 nan 0.000 0.216 127 P C 1.639 178.937 177.300 -0.003 0.000 1.150 127 P CA 0.353 63.389 63.100 -0.106 0.000 0.837 127 P CB -0.020 31.579 31.700 -0.169 0.000 0.786 128 L N -0.823 120.409 121.223 0.016 0.000 2.027 128 L HA -0.121 4.219 4.340 0.002 0.000 0.206 128 L C 2.197 179.086 176.870 0.031 0.000 1.074 128 L CA 1.724 56.583 54.840 0.032 0.000 0.745 128 L CB -1.068 41.018 42.059 0.045 0.000 0.898 128 L HN -0.141 nan 8.230 nan 0.000 0.433 129 I N -1.181 119.413 120.570 0.040 0.000 2.208 129 I HA -0.306 3.865 4.170 0.002 0.000 0.245 129 I C 2.334 178.400 176.117 -0.085 0.000 1.097 129 I CA 1.072 62.382 61.300 0.015 0.000 1.363 129 I CB -0.388 37.621 38.000 0.015 0.000 1.051 129 I HN 0.308 nan 8.210 nan 0.000 0.413 130 L N 1.013 122.195 121.223 -0.068 0.000 2.046 130 L HA -0.167 4.174 4.340 0.002 0.000 0.208 130 L C 2.578 179.402 176.870 -0.077 0.000 1.077 130 L CA 2.155 56.940 54.840 -0.091 0.000 0.747 130 L CB -0.838 41.219 42.059 -0.004 0.000 0.896 130 L HN 0.207 nan 8.230 nan 0.000 0.432 131 A N -0.830 121.960 122.820 -0.050 0.000 1.902 131 A HA -0.111 4.210 4.320 0.002 0.000 0.217 131 A C 2.446 180.003 177.584 -0.045 0.000 1.181 131 A CA 1.767 53.765 52.037 -0.065 0.000 0.623 131 A CB -1.085 17.873 19.000 -0.071 0.000 0.818 131 A HN 0.529 nan 8.150 nan 0.000 0.443 132 A N -0.104 122.708 122.820 -0.013 0.000 1.877 132 A HA -0.184 4.137 4.320 0.002 0.000 0.216 132 A C 2.254 179.855 177.584 0.027 0.000 1.186 132 A CA 1.638 53.691 52.037 0.027 0.000 0.620 132 A CB -0.477 18.577 19.000 0.090 0.000 0.822 132 A HN 0.551 nan 8.150 nan 0.000 0.443 133 R N -0.729 119.756 120.500 -0.025 0.000 2.092 133 R HA 0.038 4.379 4.340 0.002 0.000 0.231 133 R C 1.793 178.068 176.300 -0.043 0.000 1.119 133 R CA 1.347 57.416 56.100 -0.051 0.000 0.970 133 R CB -0.352 29.788 30.300 -0.267 0.000 0.864 133 R HN 0.491 nan 8.270 nan 0.000 0.440 134 L N -0.238 120.948 121.223 -0.062 0.000 2.509 134 L HA 0.206 4.547 4.340 0.002 0.000 0.222 134 L C 0.854 177.698 176.870 -0.044 0.000 1.123 134 L CA 0.142 54.947 54.840 -0.057 0.000 0.856 134 L CB -0.035 41.980 42.059 -0.073 0.000 0.985 134 L HN 0.201 nan 8.230 nan 0.000 0.456 135 A N 0.485 123.283 122.820 -0.036 0.000 2.745 135 A HA -0.160 4.161 4.320 0.002 0.000 0.296 135 A C 0.621 178.174 177.584 -0.051 0.000 1.500 135 A CA 0.636 52.654 52.037 -0.032 0.000 0.766 135 A CB -2.588 16.403 19.000 -0.015 0.000 1.030 135 A HN 0.303 nan 8.150 nan 0.000 0.489 136 V N -1.908 117.960 119.914 -0.076 0.000 2.843 136 V HA 0.516 4.637 4.120 0.002 0.000 0.305 136 V C 0.623 176.653 176.094 -0.107 0.000 1.065 136 V CA -0.731 61.507 62.300 -0.102 0.000 1.116 136 V CB 0.739 32.473 31.823 -0.148 0.000 0.968 136 V HN 0.448 nan 8.190 nan 0.000 0.487 137 E N 2.791 122.931 120.200 -0.100 0.000 2.360 137 E HA 0.363 4.714 4.350 0.002 0.000 0.269 137 E C 1.269 177.795 176.600 -0.122 0.000 1.022 137 E CA 0.842 57.190 56.400 -0.087 0.000 0.887 137 E CB 0.839 30.500 29.700 -0.064 0.000 0.990 137 E HN 1.349 nan 8.360 nan 0.000 0.426 138 G N 3.195 111.938 108.800 -0.096 0.000 2.396 138 G HA2 -0.421 3.540 3.960 0.002 0.000 0.242 138 G HA3 -0.421 3.540 3.960 0.002 0.000 0.242 138 G C 1.149 175.976 174.900 -0.121 0.000 1.069 138 G CA 0.691 45.739 45.100 -0.087 0.000 0.633 138 G HN 0.512 nan 8.290 nan 0.000 0.517 139 M N -0.064 119.374 119.600 -0.270 0.000 2.175 139 M HA 0.160 4.641 4.480 0.002 0.000 0.264 139 M C 2.538 178.775 176.300 -0.105 0.000 1.063 139 M CA 1.847 56.861 55.300 -0.477 0.000 1.119 139 M CB -0.311 31.756 32.600 -0.888 0.000 1.377 139 M HN 0.407 nan 8.290 nan 0.000 0.415 140 L N 0.581 121.752 121.223 -0.088 0.000 1.989 140 L HA -0.253 4.088 4.340 0.002 0.000 0.211 140 L C 2.365 179.244 176.870 0.015 0.000 1.071 140 L CA 1.987 56.818 54.840 -0.016 0.000 0.749 140 L CB -0.355 41.691 42.059 -0.022 0.000 0.890 140 L HN 0.300 nan 8.230 nan 0.000 0.431 141 E N -0.779 119.424 120.200 0.004 0.000 2.106 141 E HA -0.248 4.103 4.350 0.002 0.000 0.192 141 E C 1.714 178.332 176.600 0.031 0.000 0.984 141 E CA 1.332 57.739 56.400 0.011 0.000 0.806 141 E CB -0.008 29.693 29.700 0.002 0.000 0.750 141 E HN 0.552 nan 8.360 nan 0.000 0.458 142 D N 0.431 120.880 120.400 0.081 0.000 2.123 142 D HA -0.163 4.478 4.640 0.002 0.000 0.196 142 D C 2.028 178.395 176.300 0.111 0.000 0.992 142 D CA 0.818 54.901 54.000 0.138 0.000 0.833 142 D CB -0.129 40.869 40.800 0.331 0.000 0.954 142 D HN 0.260 nan 8.370 nan 0.000 0.455 143 L N 0.252 121.573 121.223 0.164 0.000 2.056 143 L HA -0.110 4.231 4.340 0.002 0.000 0.207 143 L C 2.499 179.372 176.870 0.006 0.000 1.078 143 L CA 0.651 55.544 54.840 0.089 0.000 0.749 143 L CB -0.230 41.902 42.059 0.120 0.000 0.901 143 L HN 0.012 nan 8.230 nan 0.000 0.433 144 I N -0.045 120.526 120.570 0.002 0.000 2.226 144 I HA -0.297 3.874 4.170 0.002 0.000 0.245 144 I C 2.057 178.097 176.117 -0.128 0.000 1.100 144 I CA 1.137 62.416 61.300 -0.034 0.000 1.374 144 I CB -0.399 37.593 38.000 -0.012 0.000 1.057 144 I HN 0.336 nan 8.210 nan 0.000 0.413 145 N N 0.350 118.973 118.700 -0.128 0.000 2.381 145 N HA -0.089 4.652 4.740 0.002 0.000 0.182 145 N C 1.634 176.908 175.510 -0.393 0.000 1.025 145 N CA 0.994 53.910 53.050 -0.224 0.000 0.888 145 N CB -0.167 38.255 38.487 -0.109 0.000 0.965 145 N HN 0.197 nan 8.380 nan 0.000 0.438 146 S N -0.076 115.475 115.700 -0.247 0.000 2.631 146 S HA 0.051 4.521 4.470 0.002 0.000 0.217 146 S C -0.336 174.199 174.600 -0.109 0.000 0.958 146 S CA -0.197 57.893 58.200 -0.184 0.000 0.920 146 S CB -0.115 63.032 63.200 -0.089 0.000 0.776 146 S HN 0.347 nan 8.310 nan 0.000 0.517 147 H N -1.155 117.915 119.070 0.001 0.000 3.025 147 H HA -0.124 4.433 4.556 0.001 0.000 0.255 147 H C 0.460 175.790 175.328 0.003 0.000 1.246 147 H CA 0.441 56.491 56.048 0.002 0.000 1.107 147 H CB -2.105 27.656 29.762 -0.002 0.000 1.259 147 H HN 0.510 nan 8.280 nan 0.000 0.351 148 A N 1.093 123.945 122.820 0.053 0.000 2.483 148 A HA 0.166 4.487 4.320 0.002 0.000 0.238 148 A C 0.718 178.336 177.584 0.057 0.000 1.070 148 A CA 0.414 52.477 52.037 0.044 0.000 0.770 148 A CB 0.339 19.355 19.000 0.027 0.000 1.008 148 A HN 0.286 nan 8.150 nan 0.000 0.497 149 D N 2.260 122.692 120.400 0.053 0.000 2.342 149 D HA 0.150 4.791 4.640 0.002 0.000 0.260 149 D C 1.072 177.406 176.300 0.055 0.000 1.278 149 D CA 0.020 54.053 54.000 0.055 0.000 0.910 149 D CB 0.714 41.544 40.800 0.050 0.000 1.079 149 D HN 0.103 nan 8.370 nan 0.000 0.496 150 V N 4.380 124.326 119.914 0.054 0.000 2.515 150 V HA -0.166 3.955 4.120 0.002 0.000 0.250 150 V C 1.647 177.777 176.094 0.060 0.000 1.058 150 V CA 1.233 63.564 62.300 0.052 0.000 1.064 150 V CB -0.355 31.494 31.823 0.042 0.000 0.675 150 V HN 0.597 nan 8.190 nan 0.000 0.461 151 N N 0.077 118.812 118.700 0.059 0.000 2.268 151 N HA 0.234 4.975 4.740 0.002 0.000 0.204 151 N C 0.546 176.100 175.510 0.074 0.000 1.124 151 N CA 0.417 53.507 53.050 0.066 0.000 0.838 151 N CB 0.345 38.865 38.487 0.055 0.000 0.994 151 N HN 0.448 nan 8.380 nan 0.000 0.489 152 A N 0.834 123.698 122.820 0.073 0.000 2.466 152 A HA 0.367 4.688 4.320 0.002 0.000 0.238 152 A C 0.537 178.178 177.584 0.095 0.000 1.074 152 A CA -0.135 51.946 52.037 0.074 0.000 0.774 152 A CB 0.349 19.390 19.000 0.069 0.000 1.015 152 A HN 0.065 nan 8.150 nan 0.000 0.498 153 V N -0.026 119.939 119.914 0.086 0.000 2.876 153 V HA 0.667 4.788 4.120 0.002 0.000 0.312 153 V C -0.375 175.774 176.094 0.092 0.000 1.085 153 V CA -0.683 61.674 62.300 0.095 0.000 0.945 153 V CB 1.675 33.531 31.823 0.055 0.000 1.017 153 V HN 1.004 nan 8.190 nan 0.000 0.428 154 D N 1.178 121.653 120.400 0.123 0.000 2.376 154 D HA 0.146 4.787 4.640 0.002 0.000 0.268 154 D C 0.486 176.829 176.300 0.072 0.000 1.252 154 D CA -0.012 54.057 54.000 0.115 0.000 1.041 154 D CB 0.196 41.103 40.800 0.179 0.000 1.109 154 D HN 0.501 nan 8.370 nan 0.000 0.552 155 D N -1.457 118.982 120.400 0.066 0.000 2.347 155 D HA 0.034 4.675 4.640 0.002 0.000 0.215 155 D C 1.277 177.586 176.300 0.016 0.000 0.976 155 D CA 0.415 54.438 54.000 0.038 0.000 0.884 155 D CB -0.009 40.813 40.800 0.038 0.000 0.915 155 D HN 0.298 nan 8.370 nan 0.000 0.526 156 L N -0.815 120.421 121.223 0.021 0.000 2.628 156 L HA 0.250 4.591 4.340 0.002 0.000 0.229 156 L C 1.265 178.081 176.870 -0.090 0.000 1.137 156 L CA 0.095 54.917 54.840 -0.030 0.000 0.909 156 L CB 0.235 42.283 42.059 -0.017 0.000 1.137 156 L HN 0.063 nan 8.230 nan 0.000 0.470 157 G N 0.609 109.370 108.800 -0.064 0.000 2.143 157 G HA2 -0.274 3.687 3.960 0.002 0.000 0.249 157 G HA3 -0.274 3.687 3.960 0.002 0.000 0.249 157 G C 0.196 174.961 174.900 -0.226 0.000 0.981 157 G CA -0.140 44.895 45.100 -0.108 0.000 0.665 157 G HN 0.348 nan 8.290 nan 0.000 0.528 158 K N 1.414 121.692 120.400 -0.204 0.000 2.227 158 K HA 0.517 4.838 4.320 0.002 0.000 0.280 158 K C 0.990 177.635 176.600 0.074 0.000 1.041 158 K CA 0.244 56.323 56.287 -0.347 0.000 0.905 158 K CB 1.136 33.410 32.500 -0.376 0.000 1.068 158 K HN 0.414 nan 8.250 nan 0.000 0.470 159 S N 1.460 117.323 115.700 0.271 0.000 2.655 159 S HA 0.260 4.731 4.470 0.002 0.000 0.265 159 S C 1.327 176.130 174.600 0.337 0.000 1.240 159 S CA -0.337 58.043 58.200 0.300 0.000 0.986 159 S CB 1.442 64.809 63.200 0.280 0.000 0.985 159 S HN 0.630 nan 8.310 nan 0.000 0.562 160 A N 0.191 123.158 122.820 0.246 0.000 1.978 160 A HA -0.041 4.280 4.320 0.002 0.000 0.220 160 A C 2.019 179.719 177.584 0.194 0.000 1.170 160 A CA 1.563 53.737 52.037 0.229 0.000 0.636 160 A CB -1.022 18.056 19.000 0.130 0.000 0.810 160 A HN 0.874 nan 8.150 nan 0.000 0.448 161 L N -0.897 120.394 121.223 0.113 0.000 2.093 161 L HA -0.096 4.245 4.340 0.002 0.000 0.208 161 L C 2.190 179.058 176.870 -0.004 0.000 1.085 161 L CA 2.339 57.191 54.840 0.019 0.000 0.755 161 L CB -0.812 41.208 42.059 -0.065 0.000 0.904 161 L HN 0.540 nan 8.230 nan 0.000 0.435 162 H N -1.940 117.121 119.070 -0.015 0.000 2.319 162 H HA -0.241 4.315 4.556 0.001 0.000 0.297 162 H C 1.818 177.052 175.328 -0.156 0.000 1.097 162 H CA 2.971 58.942 56.048 -0.128 0.000 1.285 162 H CB -0.453 29.161 29.762 -0.247 0.000 1.368 162 H HN 0.434 nan 8.280 nan 0.000 0.495 163 W N 0.333 121.719 121.300 0.143 0.000 2.381 163 W HA -0.116 4.545 4.660 0.002 0.000 0.301 163 W C 2.836 179.377 176.519 0.036 0.000 1.205 163 W CA 0.947 58.337 57.345 0.075 0.000 1.285 163 W CB -0.300 29.195 29.460 0.058 0.000 1.133 163 W HN 0.186 nan 8.180 nan 0.000 0.521 164 A N 0.540 123.496 122.820 0.227 0.000 1.908 164 A HA -0.187 4.134 4.320 0.002 0.000 0.218 164 A C 2.031 179.654 177.584 0.064 0.000 1.181 164 A CA 2.554 54.659 52.037 0.114 0.000 0.627 164 A CB -1.323 17.712 19.000 0.057 0.000 0.818 164 A HN 0.230 nan 8.150 nan 0.000 0.445 165 A N -0.276 122.559 122.820 0.027 0.000 1.877 165 A HA 0.168 4.489 4.320 0.002 0.000 0.216 165 A C 2.528 180.107 177.584 -0.008 0.000 1.186 165 A CA 2.142 54.168 52.037 -0.018 0.000 0.620 165 A CB -1.062 17.901 19.000 -0.061 0.000 0.822 165 A HN 1.111 nan 8.150 nan 0.000 0.443 166 A N -0.212 122.612 122.820 0.008 0.000 1.902 166 A HA -0.010 4.311 4.320 0.002 0.000 0.217 166 A C 2.112 179.739 177.584 0.072 0.000 1.181 166 A CA 2.129 54.172 52.037 0.010 0.000 0.623 166 A CB -0.995 17.973 19.000 -0.053 0.000 0.818 166 A HN 1.230 nan 8.150 nan 0.000 0.443 167 V N -3.977 116.013 119.914 0.127 0.000 3.647 167 V HA 0.225 4.346 4.120 0.002 0.000 0.279 167 V C 0.615 176.743 176.094 0.055 0.000 1.314 167 V CA 0.792 63.157 62.300 0.108 0.000 1.125 167 V CB -1.065 30.844 31.823 0.143 0.000 0.907 167 V HN 0.566 nan 8.190 nan 0.000 0.434 168 N N 1.869 120.590 118.700 0.035 0.000 2.754 168 N HA -0.228 4.513 4.740 0.002 0.000 0.248 168 N C -0.208 175.314 175.510 0.020 0.000 1.093 168 N CA 1.011 54.070 53.050 0.015 0.000 0.699 168 N CB -2.178 36.314 38.487 0.008 0.000 1.016 168 N HN 0.801 nan 8.380 nan 0.000 0.552 169 N N 0.402 119.120 118.700 0.029 0.000 2.663 169 N HA 0.178 4.919 4.740 0.002 0.000 0.250 169 N C 1.230 176.745 175.510 0.009 0.000 1.129 169 N CA -0.021 53.041 53.050 0.021 0.000 0.995 169 N CB 0.252 38.758 38.487 0.031 0.000 1.324 169 N HN 0.111 nan 8.380 nan 0.000 0.512 170 V N 2.273 122.190 119.914 0.005 0.000 2.255 170 V HA -0.239 3.882 4.120 0.002 0.000 0.247 170 V C 1.565 177.656 176.094 -0.006 0.000 1.051 170 V CA 1.777 64.076 62.300 -0.002 0.000 1.018 170 V CB -0.295 31.533 31.823 0.008 0.000 0.641 170 V HN 0.557 nan 8.190 nan 0.000 0.445 171 D N 0.467 120.866 120.400 -0.001 0.000 2.144 171 D HA -0.126 4.515 4.640 0.002 0.000 0.199 171 D C 2.219 178.514 176.300 -0.007 0.000 0.984 171 D CA 1.624 55.622 54.000 -0.003 0.000 0.834 171 D CB -0.267 40.532 40.800 -0.003 0.000 0.955 171 D HN 0.473 nan 8.370 nan 0.000 0.465 172 A N 1.344 124.160 122.820 -0.006 0.000 1.902 172 A HA -0.029 4.292 4.320 0.002 0.000 0.217 172 A C 2.373 179.948 177.584 -0.015 0.000 1.181 172 A CA 2.082 54.116 52.037 -0.005 0.000 0.623 172 A CB -0.649 18.355 19.000 0.008 0.000 0.818 172 A HN 0.239 nan 8.150 nan 0.000 0.443 173 A N -0.539 122.266 122.820 -0.026 0.000 1.902 173 A HA -0.003 4.318 4.320 0.002 0.000 0.217 173 A C 2.233 179.757 177.584 -0.099 0.000 1.181 173 A CA 1.799 53.798 52.037 -0.063 0.000 0.623 173 A CB -0.922 18.033 19.000 -0.076 0.000 0.818 173 A HN 0.380 nan 8.150 nan 0.000 0.443 174 V N -0.375 119.499 119.914 -0.066 0.000 2.295 174 V HA -0.237 3.884 4.120 0.002 0.000 0.246 174 V C 2.583 178.661 176.094 -0.027 0.000 1.049 174 V CA 2.039 64.310 62.300 -0.049 0.000 1.024 174 V CB -0.814 31.016 31.823 0.012 0.000 0.648 174 V HN 0.376 nan 8.190 nan 0.000 0.447 175 V N -0.277 119.629 119.914 -0.014 0.000 2.343 175 V HA -0.264 3.857 4.120 0.002 0.000 0.247 175 V C 2.309 178.398 176.094 -0.009 0.000 1.051 175 V CA 1.980 64.278 62.300 -0.003 0.000 1.036 175 V CB -0.563 31.259 31.823 -0.001 0.000 0.654 175 V HN 0.432 nan 8.190 nan 0.000 0.451 176 L N -0.874 120.336 121.223 -0.022 0.000 2.017 176 L HA -0.188 4.153 4.340 0.002 0.000 0.208 176 L C 2.422 179.272 176.870 -0.033 0.000 1.073 176 L CA 1.538 56.366 54.840 -0.019 0.000 0.745 176 L CB -0.515 41.532 42.059 -0.019 0.000 0.894 176 L HN 0.284 nan 8.230 nan 0.000 0.432 177 L N -0.192 120.977 121.223 -0.090 0.000 2.046 177 L HA -0.250 4.091 4.340 0.002 0.000 0.208 177 L C 2.606 179.480 176.870 0.008 0.000 1.077 177 L CA 1.357 56.124 54.840 -0.122 0.000 0.747 177 L CB -0.432 41.348 42.059 -0.465 0.000 0.896 177 L HN 0.231 nan 8.230 nan 0.000 0.432 178 K N -0.064 120.358 120.400 0.037 0.000 2.362 178 K HA -0.099 4.222 4.320 0.002 0.000 0.200 178 K C 0.913 177.543 176.600 0.050 0.000 1.046 178 K CA 0.923 57.254 56.287 0.074 0.000 0.952 178 K CB 0.153 32.691 32.500 0.064 0.000 0.753 178 K HN 0.320 nan 8.250 nan 0.000 0.466 179 N N -0.307 118.412 118.700 0.032 0.000 2.328 179 N HA 0.082 4.823 4.740 0.002 0.000 0.247 179 N C -0.161 175.369 175.510 0.035 0.000 1.165 179 N CA 0.654 53.723 53.050 0.032 0.000 0.873 179 N CB 1.546 40.046 38.487 0.021 0.000 1.125 179 N HN 0.360 nan 8.380 nan 0.000 0.513 180 G N 0.678 109.500 108.800 0.037 0.000 2.141 180 G HA2 -0.283 3.678 3.960 0.002 0.000 0.242 180 G HA3 -0.283 3.678 3.960 0.002 0.000 0.242 180 G C 0.347 175.265 174.900 0.029 0.000 0.982 180 G CA 0.030 45.153 45.100 0.038 0.000 0.662 180 G HN 0.550 nan 8.290 nan 0.000 0.527 181 A N -0.020 122.810 122.820 0.017 0.000 2.565 181 A HA 0.405 4.726 4.320 0.002 0.000 0.237 181 A C 0.776 178.361 177.584 0.003 0.000 1.053 181 A CA 0.755 52.796 52.037 0.007 0.000 0.755 181 A CB 0.173 19.164 19.000 -0.016 0.000 0.980 181 A HN 0.954 nan 8.150 nan 0.000 0.506 182 N N 1.570 120.275 118.700 0.008 0.000 2.400 182 N HA -0.007 4.734 4.740 0.002 0.000 0.267 182 N C 1.284 176.778 175.510 -0.027 0.000 1.208 182 N CA 0.208 53.261 53.050 0.006 0.000 0.951 182 N CB 0.553 39.053 38.487 0.021 0.000 1.227 182 N HN 0.688 nan 8.380 nan 0.000 0.488 183 K N 1.720 122.106 120.400 -0.023 0.000 2.283 183 K HA -0.056 4.265 4.320 0.002 0.000 0.202 183 K C -0.408 176.156 176.600 -0.059 0.000 1.048 183 K CA 1.026 57.281 56.287 -0.053 0.000 0.948 183 K CB 0.338 32.833 32.500 -0.009 0.000 0.742 183 K HN 0.280 nan 8.250 nan 0.000 0.458 184 D N 0.827 121.213 120.400 -0.024 0.000 2.424 184 D HA 0.083 4.724 4.640 0.002 0.000 0.220 184 D C 0.022 176.321 176.300 -0.002 0.000 1.150 184 D CA -0.085 53.909 54.000 -0.011 0.000 0.831 184 D CB 0.194 41.004 40.800 0.017 0.000 0.981 184 D HN 0.244 nan 8.370 nan 0.000 0.500 185 M N 1.265 120.857 119.600 -0.014 0.000 2.260 185 M HA -0.035 4.446 4.480 0.002 0.000 0.348 185 M C -0.181 176.206 176.300 0.144 0.000 1.342 185 M CA 0.584 55.923 55.300 0.065 0.000 1.040 185 M CB 0.466 33.134 32.600 0.113 0.000 1.810 185 M HN -0.166 nan 8.290 nan 0.000 0.453 186 Q N 3.413 123.287 119.800 0.124 0.000 2.241 186 Q HA 0.226 4.566 4.340 0.002 0.000 0.254 186 Q C -0.301 175.723 176.000 0.039 0.000 0.917 186 Q CA -0.855 55.014 55.803 0.109 0.000 0.919 186 Q CB 1.194 29.947 28.738 0.024 0.000 1.237 186 Q HN 0.746 nan 8.270 nan 0.000 0.434 187 N N 0.868 119.521 118.700 -0.078 0.000 2.443 187 N HA 0.018 4.759 4.740 0.002 0.000 0.294 187 N C 0.153 175.565 175.510 -0.165 0.000 1.289 187 N CA -0.230 52.670 53.050 -0.250 0.000 0.966 187 N CB 0.167 38.360 38.487 -0.490 0.000 1.122 187 N HN 0.490 nan 8.380 nan 0.000 0.569 188 N N -1.186 117.409 118.700 -0.174 0.000 2.309 188 N HA -0.021 4.720 4.740 0.002 0.000 0.182 188 N C 0.748 176.145 175.510 -0.189 0.000 1.018 188 N CA 0.468 53.433 53.050 -0.143 0.000 0.876 188 N CB 0.026 38.441 38.487 -0.121 0.000 0.972 188 N HN 0.350 nan 8.380 nan 0.000 0.434 189 R N 1.095 121.443 120.500 -0.253 0.000 2.335 189 R HA 0.092 4.433 4.340 0.002 0.000 0.223 189 R C -0.239 175.912 176.300 -0.248 0.000 0.940 189 R CA 0.160 56.034 56.100 -0.377 0.000 1.086 189 R CB 0.177 30.221 30.300 -0.428 0.000 1.073 189 R HN 0.218 nan 8.270 nan 0.000 0.504 190 E N -0.133 119.965 120.200 -0.169 0.000 3.286 190 E HA -0.216 4.135 4.350 0.002 0.000 0.292 190 E C -0.957 175.535 176.600 -0.180 0.000 0.928 190 E CA 0.716 57.045 56.400 -0.119 0.000 0.982 190 E CB -0.940 28.721 29.700 -0.064 0.000 1.500 190 E HN 0.499 nan 8.360 nan 0.000 0.441 191 E N 1.349 121.412 120.200 -0.228 0.000 2.289 191 E HA 0.207 4.558 4.350 0.002 0.000 0.278 191 E C 0.507 177.161 176.600 0.091 0.000 1.032 191 E CA 0.314 56.573 56.400 -0.235 0.000 0.854 191 E CB 0.913 30.487 29.700 -0.210 0.000 1.046 191 E HN 0.206 nan 8.360 nan 0.000 0.409 192 T N -0.075 114.560 114.554 0.136 0.000 2.881 192 T HA 0.218 4.569 4.350 0.002 0.000 0.278 192 T C -1.970 172.742 174.700 0.020 0.000 0.982 192 T CA -1.992 60.162 62.100 0.089 0.000 0.989 192 T CB 1.216 70.113 68.868 0.047 0.000 1.058 192 T HN 0.081 nan 8.240 nan 0.000 0.529 193 P HA -0.062 nan 4.420 nan 0.000 0.215 193 P C 1.699 178.954 177.300 -0.074 0.000 1.153 193 P CA 0.349 63.306 63.100 -0.239 0.000 0.853 193 P CB -0.075 31.425 31.700 -0.334 0.000 0.788 194 L N -1.446 119.747 121.223 -0.049 0.000 2.046 194 L HA -0.134 4.207 4.340 0.002 0.000 0.208 194 L C 2.242 179.109 176.870 -0.004 0.000 1.077 194 L CA 1.702 56.521 54.840 -0.036 0.000 0.747 194 L CB -1.468 40.574 42.059 -0.027 0.000 0.896 194 L HN -0.146 nan 8.230 nan 0.000 0.432 195 F N -0.271 119.650 119.950 -0.048 0.000 2.095 195 F HA -0.265 4.265 4.527 0.005 0.000 0.298 195 F C 2.091 177.871 175.800 -0.033 0.000 1.104 195 F CA 2.041 60.026 58.000 -0.025 0.000 1.232 195 F CB -0.313 38.686 39.000 -0.000 0.000 0.987 195 F HN 0.059 nan 8.300 nan 0.000 0.475 196 L N -0.227 121.109 121.223 0.188 0.000 2.083 196 L HA -0.199 4.142 4.340 0.002 0.000 0.209 196 L C 2.801 179.626 176.870 -0.076 0.000 1.083 196 L CA 1.077 55.952 54.840 0.058 0.000 0.752 196 L CB -1.384 40.697 42.059 0.037 0.000 0.899 196 L HN 0.245 nan 8.230 nan 0.000 0.433 197 A N 0.354 123.119 122.820 -0.091 0.000 1.883 197 A HA -0.206 4.115 4.320 0.002 0.000 0.217 197 A C 2.570 180.040 177.584 -0.190 0.000 1.186 197 A CA 1.949 53.911 52.037 -0.125 0.000 0.624 197 A CB -0.750 18.178 19.000 -0.120 0.000 0.822 197 A HN 0.404 nan 8.150 nan 0.000 0.444 198 A N -0.571 122.119 122.820 -0.218 0.000 1.902 198 A HA -0.160 4.161 4.320 0.002 0.000 0.217 198 A C 2.266 179.708 177.584 -0.237 0.000 1.181 198 A CA 1.756 53.646 52.037 -0.245 0.000 0.623 198 A CB -0.491 18.340 19.000 -0.282 0.000 0.818 198 A HN 0.556 nan 8.150 nan 0.000 0.443 199 R N -0.459 119.864 120.500 -0.294 0.000 2.081 199 R HA -0.115 4.226 4.340 0.002 0.000 0.235 199 R C 1.271 177.548 176.300 -0.038 0.000 1.131 199 R CA 1.560 57.559 56.100 -0.168 0.000 0.960 199 R CB -0.093 30.102 30.300 -0.176 0.000 0.856 199 R HN 0.405 nan 8.270 nan 0.000 0.436 200 E N -0.772 119.350 120.200 -0.130 0.000 2.489 200 E HA 0.062 4.413 4.350 0.002 0.000 0.193 200 E C 0.746 177.129 176.600 -0.361 0.000 1.057 200 E CA 0.755 57.086 56.400 -0.115 0.000 0.866 200 E CB 0.643 30.308 29.700 -0.057 0.000 0.916 200 E HN 0.596 nan 8.360 nan 0.000 0.500 201 G N 1.766 110.073 108.800 -0.822 0.000 2.198 201 G HA2 -0.267 3.694 3.960 0.002 0.000 0.257 201 G HA3 -0.267 3.694 3.960 0.002 0.000 0.257 201 G C 0.153 174.857 174.900 -0.327 0.000 1.042 201 G CA 0.509 45.009 45.100 -0.999 0.000 0.791 201 G HN 0.160 nan 8.290 nan 0.000 0.502 202 S N 0.112 115.683 115.700 -0.215 0.000 3.869 202 S HA 0.327 4.798 4.470 0.002 0.000 0.241 202 S C 1.011 175.587 174.600 -0.040 0.000 1.363 202 S CA -0.146 58.002 58.200 -0.086 0.000 0.894 202 S CB 0.198 63.356 63.200 -0.070 0.000 1.519 202 S HN 0.490 nan 8.310 nan 0.000 0.470 203 Y N 3.080 123.311 120.300 -0.116 0.000 2.128 203 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 203 Y C 1.853 177.716 175.900 -0.062 0.000 1.154 203 Y CA 1.959 60.008 58.100 -0.085 0.000 1.149 203 Y CB -0.039 38.383 38.460 -0.063 0.000 0.976 203 Y HN 0.411 nan 8.280 nan 0.000 0.505 204 E N -0.825 119.502 120.200 0.212 0.000 2.077 204 E HA -0.148 4.203 4.350 0.002 0.000 0.193 204 E C 2.220 178.820 176.600 -0.001 0.000 0.989 204 E CA 2.099 58.581 56.400 0.137 0.000 0.800 204 E CB -0.506 29.256 29.700 0.103 0.000 0.746 204 E HN 0.412 nan 8.360 nan 0.000 0.452 205 T N 0.347 114.887 114.554 -0.024 0.000 2.857 205 T HA -0.079 4.272 4.350 0.002 0.000 0.266 205 T C 1.944 176.582 174.700 -0.103 0.000 1.048 205 T CA 1.076 63.143 62.100 -0.056 0.000 1.139 205 T CB -0.327 68.516 68.868 -0.043 0.000 0.874 205 T HN 0.268 nan 8.240 nan 0.000 0.455 206 A N 1.872 124.605 122.820 -0.146 0.000 1.940 206 A HA -0.173 4.148 4.320 0.002 0.000 0.219 206 A C 2.183 179.636 177.584 -0.220 0.000 1.176 206 A CA 2.200 54.121 52.037 -0.194 0.000 0.631 206 A CB -0.527 18.324 19.000 -0.249 0.000 0.814 206 A HN 0.442 nan 8.150 nan 0.000 0.446 207 K N -0.327 119.912 120.400 -0.268 0.000 2.057 207 K HA -0.049 4.272 4.320 0.002 0.000 0.206 207 K C 1.766 178.294 176.600 -0.119 0.000 1.050 207 K CA 1.599 57.746 56.287 -0.232 0.000 0.935 207 K CB -0.704 31.667 32.500 -0.215 0.000 0.715 207 K HN 0.155 nan 8.250 nan 0.000 0.439 208 V N 0.722 120.595 119.914 -0.068 0.000 2.343 208 V HA -0.196 3.925 4.120 0.002 0.000 0.247 208 V C 2.027 178.133 176.094 0.019 0.000 1.051 208 V CA 1.833 64.134 62.300 0.002 0.000 1.036 208 V CB -0.233 31.583 31.823 -0.012 0.000 0.654 208 V HN 0.404 nan 8.190 nan 0.000 0.451 209 L N -0.838 120.347 121.223 -0.064 0.000 2.056 209 L HA -0.149 4.192 4.340 0.002 0.000 0.207 209 L C 2.418 179.259 176.870 -0.047 0.000 1.078 209 L CA 1.613 56.417 54.840 -0.060 0.000 0.749 209 L CB -0.445 41.560 42.059 -0.089 0.000 0.901 209 L HN 0.315 nan 8.230 nan 0.000 0.433 210 L N -0.645 120.512 121.223 -0.111 0.000 2.046 210 L HA -0.220 4.121 4.340 0.002 0.000 0.208 210 L C 2.099 178.777 176.870 -0.319 0.000 1.077 210 L CA 0.985 55.720 54.840 -0.176 0.000 0.747 210 L CB -0.618 41.331 42.059 -0.183 0.000 0.896 210 L HN 0.248 nan 8.230 nan 0.000 0.432 211 D N -0.883 119.365 120.400 -0.254 0.000 2.218 211 D HA -0.168 4.473 4.640 0.002 0.000 0.204 211 D C 1.659 177.734 176.300 -0.375 0.000 0.976 211 D CA 1.231 55.022 54.000 -0.348 0.000 0.853 211 D CB -0.162 40.542 40.800 -0.161 0.000 0.939 211 D HN 0.383 nan 8.370 nan 0.000 0.481 212 H N -1.200 117.756 119.070 -0.190 0.000 2.536 212 H HA 0.158 4.714 4.556 0.001 0.000 0.276 212 H C -0.130 175.286 175.328 0.148 0.000 1.019 212 H CA -0.154 55.897 56.048 0.005 0.000 1.159 212 H CB -0.586 29.186 29.762 0.016 0.000 1.373 212 H HN -0.047 nan 8.280 nan 0.000 0.584 213 F N -1.358 118.623 119.950 0.052 0.000 3.091 213 F HA -0.272 4.255 4.527 0.001 0.000 0.288 213 F C 1.000 176.817 175.800 0.029 0.000 0.907 213 F CA 0.061 58.076 58.000 0.024 0.000 1.028 213 F CB -2.099 36.905 39.000 0.007 0.000 1.022 213 F HN 0.247 nan 8.300 nan 0.000 0.665 214 A N 0.581 123.470 122.820 0.114 0.000 2.531 214 A HA 0.223 4.544 4.320 0.002 0.000 0.236 214 A C 0.778 178.398 177.584 0.062 0.000 1.062 214 A CA 0.136 52.213 52.037 0.067 0.000 0.760 214 A CB 0.147 19.152 19.000 0.009 0.000 0.995 214 A HN 0.386 nan 8.150 nan 0.000 0.501 215 N N 1.125 119.859 118.700 0.057 0.000 2.399 215 N HA 0.006 4.747 4.740 0.002 0.000 0.259 215 N C 1.285 176.821 175.510 0.043 0.000 1.160 215 N CA -0.110 52.973 53.050 0.055 0.000 0.946 215 N CB 0.450 38.966 38.487 0.049 0.000 1.156 215 N HN 0.664 nan 8.380 nan 0.000 0.489 216 R N 1.911 122.434 120.500 0.038 0.000 2.323 216 R HA 0.072 4.413 4.340 0.002 0.000 0.198 216 R C -0.546 175.781 176.300 0.045 0.000 0.988 216 R CA 0.599 56.718 56.100 0.031 0.000 1.041 216 R CB 0.243 30.549 30.300 0.010 0.000 0.926 216 R HN 0.282 nan 8.270 nan 0.000 0.476 217 D N 1.092 121.520 120.400 0.046 0.000 2.349 217 D HA 0.159 4.800 4.640 0.002 0.000 0.214 217 D C 0.355 176.685 176.300 0.051 0.000 1.063 217 D CA 0.077 54.105 54.000 0.046 0.000 0.847 217 D CB 0.341 41.163 40.800 0.037 0.000 0.933 217 D HN 0.244 nan 8.370 nan 0.000 0.513 218 I N 2.467 123.071 120.570 0.055 0.000 2.494 218 I HA -0.015 4.156 4.170 0.002 0.000 0.289 218 I C 1.040 177.197 176.117 0.065 0.000 1.106 218 I CA 0.071 61.400 61.300 0.049 0.000 1.369 218 I CB 0.421 38.446 38.000 0.041 0.000 1.410 218 I HN -0.140 nan 8.210 nan 0.000 0.523 219 T N 1.452 116.030 114.554 0.039 0.000 2.902 219 T HA 0.304 4.655 4.350 0.002 0.000 0.280 219 T C -0.054 174.604 174.700 -0.071 0.000 0.992 219 T CA -1.069 61.051 62.100 0.034 0.000 1.015 219 T CB 1.658 70.544 68.868 0.030 0.000 1.044 219 T HN 0.574 nan 8.240 nan 0.000 0.520 220 D N -0.521 119.762 120.400 -0.194 0.000 2.398 220 D HA 0.030 4.671 4.640 0.002 0.000 0.264 220 D C 1.238 177.484 176.300 -0.091 0.000 1.263 220 D CA -0.231 53.580 54.000 -0.314 0.000 1.037 220 D CB -0.186 40.172 40.800 -0.738 0.000 1.101 220 D HN 0.937 nan 8.370 nan 0.000 0.551 221 H N -2.406 116.548 119.070 -0.193 0.000 2.545 221 H HA 0.046 4.602 4.556 0.000 0.000 0.282 221 H C 0.960 176.247 175.328 -0.069 0.000 1.020 221 H CA 0.655 56.637 56.048 -0.109 0.000 1.243 221 H CB -0.047 29.655 29.762 -0.100 0.000 1.377 221 H HN 0.051 nan 8.280 nan 0.000 0.581 222 M N 1.394 120.713 119.600 -0.468 0.000 2.475 222 M HA 0.088 4.568 4.480 0.002 0.000 0.261 222 M C -0.086 176.131 176.300 -0.138 0.000 1.177 222 M CA -0.137 54.957 55.300 -0.344 0.000 0.979 222 M CB -0.009 32.369 32.600 -0.369 0.000 1.482 222 M HN 0.365 nan 8.290 nan 0.000 0.484 223 D N 0.674 121.021 120.400 -0.088 0.000 3.012 223 D HA -0.192 4.449 4.640 0.002 0.000 0.222 223 D C 0.036 176.347 176.300 0.018 0.000 1.167 223 D CA 0.597 54.581 54.000 -0.027 0.000 0.854 223 D CB -1.005 39.782 40.800 -0.023 0.000 1.107 223 D HN 0.442 nan 8.370 nan 0.000 0.421 224 R N 0.204 120.736 120.500 0.053 0.000 2.308 224 R HA 0.539 4.880 4.340 0.002 0.000 0.305 224 R C 0.805 177.263 176.300 0.262 0.000 1.053 224 R CA -0.513 55.686 56.100 0.166 0.000 0.957 224 R CB 1.200 31.661 30.300 0.269 0.000 1.022 224 R HN 0.062 nan 8.270 nan 0.000 0.461 225 L N 4.636 125.972 121.223 0.187 0.000 2.453 225 L HA 0.170 4.511 4.340 0.002 0.000 0.261 225 L C -1.291 175.684 176.870 0.174 0.000 1.179 225 L CA -1.844 53.101 54.840 0.175 0.000 0.813 225 L CB 0.739 42.848 42.059 0.083 0.000 1.110 225 L HN 0.362 nan 8.230 nan 0.000 0.466 226 P HA -0.204 nan 4.420 nan 0.000 0.217 226 P C 1.401 178.624 177.300 -0.130 0.000 1.151 226 P CA 1.304 64.336 63.100 -0.114 0.000 0.849 226 P CB 0.007 31.680 31.700 -0.045 0.000 0.787 227 R N -0.237 120.239 120.500 -0.040 0.000 2.096 227 R HA -0.147 4.194 4.340 0.002 0.000 0.235 227 R C 1.585 177.866 176.300 -0.031 0.000 1.127 227 R CA 1.707 57.788 56.100 -0.032 0.000 0.968 227 R CB -0.537 29.761 30.300 -0.003 0.000 0.861 227 R HN 0.136 nan 8.270 nan 0.000 0.440 228 D N 0.472 120.865 120.400 -0.012 0.000 2.097 228 D HA -0.165 4.476 4.640 0.002 0.000 0.197 228 D C 1.797 178.078 176.300 -0.032 0.000 0.984 228 D CA 0.944 54.947 54.000 0.003 0.000 0.826 228 D CB -0.197 40.633 40.800 0.050 0.000 0.973 228 D HN 0.194 nan 8.370 nan 0.000 0.460 229 I N 1.224 121.733 120.570 -0.101 0.000 2.315 229 I HA -0.161 4.010 4.170 0.002 0.000 0.248 229 I C 2.131 178.159 176.117 -0.148 0.000 1.117 229 I CA 0.788 61.983 61.300 -0.175 0.000 1.404 229 I CB -0.387 37.312 38.000 -0.501 0.000 1.071 229 I HN -0.093 nan 8.210 nan 0.000 0.419 230 A N -0.488 122.247 122.820 -0.142 0.000 1.908 230 A HA -0.300 4.021 4.320 0.002 0.000 0.218 230 A C 2.290 179.828 177.584 -0.077 0.000 1.181 230 A CA 2.063 54.074 52.037 -0.043 0.000 0.627 230 A CB -0.784 18.194 19.000 -0.038 0.000 0.818 230 A HN 0.544 nan 8.150 nan 0.000 0.445 231 Q N 0.033 119.795 119.800 -0.063 0.000 2.079 231 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 231 Q C 1.821 177.776 176.000 -0.074 0.000 0.974 231 Q CA 2.085 57.859 55.803 -0.048 0.000 0.840 231 Q CB -0.331 28.408 28.738 0.001 0.000 0.898 231 Q HN 0.754 nan 8.270 nan 0.000 0.430 232 E N -0.543 119.620 120.200 -0.062 0.000 2.153 232 E HA -0.137 4.214 4.350 0.002 0.000 0.194 232 E C 1.378 177.917 176.600 -0.102 0.000 0.988 232 E CA 0.786 57.153 56.400 -0.055 0.000 0.811 232 E CB 0.097 29.782 29.700 -0.025 0.000 0.746 232 E HN 0.226 nan 8.360 nan 0.000 0.466 233 R N -0.331 120.069 120.500 -0.167 0.000 2.393 233 R HA 0.235 4.576 4.340 0.002 0.000 0.244 233 R C 0.470 176.438 176.300 -0.554 0.000 0.920 233 R CA -0.060 55.871 56.100 -0.281 0.000 1.076 233 R CB 0.124 30.308 30.300 -0.194 0.000 1.119 233 R HN 0.191 nan 8.270 nan 0.000 0.524 234 M N 0.855 120.175 119.600 -0.466 0.000 2.653 234 M HA -0.175 4.306 4.480 0.002 0.000 0.203 234 M C -0.765 175.022 176.300 -0.855 0.000 0.502 234 M CA 0.866 55.767 55.300 -0.664 0.000 0.601 234 M CB -1.384 30.989 32.600 -0.377 0.000 2.228 234 M HN 0.185 nan 8.290 nan 0.000 0.711 235 H N 0.133 118.962 119.070 -0.401 0.000 2.745 235 H HA 0.250 4.807 4.556 0.001 0.000 0.235 235 H C 1.221 176.423 175.328 -0.210 0.000 1.815 235 H CA -0.192 55.706 56.048 -0.250 0.000 1.321 235 H CB 0.003 29.687 29.762 -0.130 0.000 1.716 235 H HN 0.365 nan 8.280 nan 0.000 0.546 236 H N 0.618 119.740 119.070 0.087 0.000 2.387 236 H HA -0.108 4.449 4.556 0.002 0.000 0.299 236 H C 0.928 176.307 175.328 0.086 0.000 1.090 236 H CA 0.857 56.941 56.048 0.060 0.000 1.332 236 H CB 0.310 30.090 29.762 0.029 0.000 1.386 236 H HN 0.461 nan 8.280 nan 0.000 0.516 237 D N 0.817 121.342 120.400 0.208 0.000 2.123 237 D HA -0.107 4.534 4.640 0.002 0.000 0.196 237 D C 2.399 178.866 176.300 0.278 0.000 0.992 237 D CA 0.577 54.706 54.000 0.215 0.000 0.833 237 D CB -0.286 40.611 40.800 0.162 0.000 0.954 237 D HN 0.362 nan 8.370 nan 0.000 0.455 238 I N 0.437 121.133 120.570 0.210 0.000 2.226 238 I HA -0.208 3.963 4.170 0.002 0.000 0.245 238 I C 2.365 178.499 176.117 0.028 0.000 1.100 238 I CA 0.591 61.932 61.300 0.067 0.000 1.374 238 I CB -0.358 37.639 38.000 -0.004 0.000 1.057 238 I HN -0.085 nan 8.210 nan 0.000 0.413 239 V N 1.021 120.970 119.914 0.058 0.000 2.324 239 V HA -0.306 3.815 4.120 0.002 0.000 0.250 239 V C 2.623 178.747 176.094 0.050 0.000 1.060 239 V CA 1.937 64.265 62.300 0.047 0.000 1.042 239 V CB -0.784 31.085 31.823 0.076 0.000 0.650 239 V HN 0.387 nan 8.190 nan 0.000 0.450 240 R N -0.871 119.678 120.500 0.082 0.000 2.075 240 R HA -0.121 4.220 4.340 0.002 0.000 0.232 240 R C 2.249 178.582 176.300 0.055 0.000 1.126 240 R CA 1.473 57.617 56.100 0.074 0.000 0.963 240 R CB -0.457 29.902 30.300 0.099 0.000 0.858 240 R HN 0.417 nan 8.270 nan 0.000 0.435 241 L N 1.034 122.291 121.223 0.056 0.000 2.017 241 L HA -0.146 4.195 4.340 0.002 0.000 0.208 241 L C 1.867 178.703 176.870 -0.056 0.000 1.073 241 L CA 1.680 56.507 54.840 -0.021 0.000 0.745 241 L CB -0.303 41.644 42.059 -0.186 0.000 0.894 241 L HN 0.136 nan 8.230 nan 0.000 0.432 242 L N -0.620 120.571 121.223 -0.052 0.000 2.191 242 L HA -0.175 4.166 4.340 0.002 0.000 0.212 242 L C 1.740 178.599 176.870 -0.019 0.000 1.103 242 L CA 0.930 55.742 54.840 -0.046 0.000 0.769 242 L CB -0.642 41.393 42.059 -0.040 0.000 0.908 242 L HN 0.277 nan 8.230 nan 0.000 0.438 243 D N -0.458 119.941 120.400 -0.002 0.000 2.347 243 D HA 0.080 4.721 4.640 0.002 0.000 0.213 243 D C 1.169 177.473 176.300 0.006 0.000 0.985 243 D CA 0.337 54.342 54.000 0.007 0.000 0.879 243 D CB 0.148 40.959 40.800 0.017 0.000 0.919 243 D HN 0.165 nan 8.370 nan 0.000 0.526 244 L N 0.000 121.223 121.223 0.001 0.000 2.949 244 L HA 0.000 4.341 4.340 0.002 0.000 0.249 244 L CA 0.000 54.841 54.840 0.002 0.000 0.813 244 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502