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 1qvj_1_A DATA FIRST_RESID 59 DATA SEQUENCE ENSHNKARTS PYPGSKVERS QVPNEKVGWL VEWQDYKPVE YTAVSVLAGP DATA SEQUENCE RWADPQISES NFSPKFNEKD GHVERKSKNG LYEIENGRPR NPAGRTGLVG DATA SEQUENCE RGLLGRWGPN HAADPIITRW KRDSSGNKIX HPVSGKHILQ FVAIKRKDCG DATA SEQUENCE EWAIPGGXVD PGEKISATLK REFGEEALNS LQKTSAEKRE IEEKLHKLFS DATA SEQUENCE QDHLVIYKGY VDDPRNTDNA WXETEAVNYH DETGEIXDNL XLEAGDDAGK DATA SEQUENCE VKWVDINDKL KLYASHSQFI KLVAEKRDAH WSEDSEADCH AL 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 59 E HA 0.000 nan 4.350 nan 0.000 0.291 59 E C 0.000 176.582 176.600 -0.030 0.000 1.382 59 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 59 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 60 N N 1.143 119.827 118.700 -0.027 0.000 2.442 60 N HA 0.288 5.027 4.740 -0.001 0.000 0.274 60 N C -0.713 174.784 175.510 -0.021 0.000 1.002 60 N CA -0.257 52.784 53.050 -0.016 0.000 0.910 60 N CB 1.940 40.426 38.487 -0.002 0.000 1.244 60 N HN -0.060 nan 8.380 nan 0.000 0.492 61 S N 0.630 116.321 115.700 -0.016 0.000 2.603 61 S HA 0.107 4.576 4.470 -0.001 0.000 0.268 61 S C 0.207 174.869 174.600 0.104 0.000 1.317 61 S CA -0.652 57.542 58.200 -0.011 0.000 1.012 61 S CB 0.205 63.411 63.200 0.011 0.000 0.926 61 S HN 0.547 nan 8.310 nan 0.000 0.539 62 H N 1.023 120.095 119.070 0.002 0.000 2.848 62 H HA 0.293 4.848 4.556 -0.001 0.000 0.341 62 H C 0.152 175.505 175.328 0.041 0.000 1.060 62 H CA -0.753 55.335 56.048 0.066 0.000 1.444 62 H CB 0.412 30.275 29.762 0.169 0.000 1.446 62 H HN 0.463 nan 8.280 nan 0.000 0.583 63 N N 2.364 121.137 118.700 0.121 0.000 2.503 63 N HA -0.040 4.700 4.740 -0.001 0.000 0.210 63 N C 1.282 176.783 175.510 -0.015 0.000 1.077 63 N CA 0.069 53.140 53.050 0.035 0.000 0.855 63 N CB 0.230 38.734 38.487 0.028 0.000 1.323 63 N HN 0.574 nan 8.380 nan 0.000 0.452 64 K N 1.367 121.757 120.400 -0.016 0.000 2.147 64 K HA 0.099 4.418 4.320 -0.001 0.000 0.205 64 K C 1.621 178.184 176.600 -0.062 0.000 1.049 64 K CA 1.008 57.269 56.287 -0.044 0.000 0.936 64 K CB 0.011 32.477 32.500 -0.057 0.000 0.722 64 K HN 0.072 nan 8.250 nan 0.000 0.446 65 A N 1.136 123.902 122.820 -0.091 0.000 2.239 65 A HA -0.045 4.274 4.320 -0.001 0.000 0.209 65 A C 1.282 178.783 177.584 -0.140 0.000 1.171 65 A CA 0.679 52.639 52.037 -0.128 0.000 0.768 65 A CB -0.074 18.788 19.000 -0.231 0.000 0.790 65 A HN 0.180 nan 8.150 nan 0.000 0.478 66 R N 0.057 120.491 120.500 -0.109 0.000 2.629 66 R HA 0.115 4.454 4.340 -0.001 0.000 0.408 66 R C -0.339 175.961 176.300 -0.001 0.000 1.057 66 R CA 0.422 56.496 56.100 -0.042 0.000 1.119 66 R CB 0.554 30.829 30.300 -0.042 0.000 1.403 66 R HN 0.496 nan 8.270 nan 0.000 0.576 67 T N -1.841 112.707 114.554 -0.010 0.000 2.922 67 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 67 T C 0.322 175.027 174.700 0.009 0.000 1.005 67 T CA -0.507 61.589 62.100 -0.006 0.000 1.061 67 T CB 2.186 71.037 68.868 -0.028 0.000 1.007 67 T HN -0.162 nan 8.240 nan 0.000 0.502 68 S N 1.867 117.573 115.700 0.010 0.000 2.599 68 S HA 0.723 5.192 4.470 -0.001 0.000 0.287 68 S C -2.366 172.235 174.600 0.000 0.000 1.105 68 S CA -1.049 57.163 58.200 0.019 0.000 0.899 68 S CB 1.474 64.691 63.200 0.028 0.000 1.100 68 S HN 0.880 nan 8.310 nan 0.000 0.482 69 P HA 0.247 nan 4.420 nan 0.000 0.276 69 P C -1.077 176.240 177.300 0.030 0.000 1.261 69 P CA -0.471 62.637 63.100 0.013 0.000 0.800 69 P CB 0.361 32.057 31.700 -0.006 0.000 1.066 70 Y N 1.309 121.578 120.300 -0.051 0.000 2.597 70 Y HA 0.122 4.671 4.550 -0.001 0.000 0.336 70 Y C -1.875 174.029 175.900 0.007 0.000 1.216 70 Y CA -1.314 56.782 58.100 -0.008 0.000 1.463 70 Y CB -0.408 38.053 38.460 0.003 0.000 1.303 70 Y HN 0.286 nan 8.280 nan 0.000 0.576 71 P HA 0.001 nan 4.420 nan 0.000 0.259 71 P C 0.229 177.552 177.300 0.039 0.000 1.163 71 P CA 2.181 65.142 63.100 -0.232 0.000 0.760 71 P CB 0.193 31.673 31.700 -0.366 0.000 0.762 72 G N 1.871 110.697 108.800 0.043 0.000 2.160 72 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.251 72 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.251 72 G C 0.187 175.157 174.900 0.118 0.000 1.008 72 G CA 0.361 45.514 45.100 0.089 0.000 0.724 72 G HN 0.892 nan 8.290 nan 0.000 0.514 73 S N -1.891 113.858 115.700 0.082 0.000 2.688 73 S HA 0.777 5.246 4.470 -0.001 0.000 0.275 73 S C 0.436 175.017 174.600 -0.033 0.000 1.175 73 S CA 0.053 58.258 58.200 0.008 0.000 0.818 73 S CB 1.491 64.620 63.200 -0.119 0.000 1.157 73 S HN 0.675 nan 8.310 nan 0.000 0.482 74 K N 0.211 120.562 120.400 -0.080 0.000 2.387 74 K HA 0.341 4.661 4.320 -0.001 0.000 0.203 74 K C -0.337 176.208 176.600 -0.092 0.000 1.030 74 K CA -0.279 55.971 56.287 -0.062 0.000 1.099 74 K CB 0.258 32.732 32.500 -0.044 0.000 0.863 74 K HN 0.340 nan 8.250 nan 0.000 0.529 75 V N 3.362 123.170 119.914 -0.178 0.000 2.529 75 V HA -0.007 4.112 4.120 -0.001 0.000 0.292 75 V C 0.306 176.355 176.094 -0.076 0.000 1.028 75 V CA 0.315 62.495 62.300 -0.200 0.000 1.074 75 V CB 0.637 32.181 31.823 -0.465 0.000 0.958 75 V HN 0.238 nan 8.190 nan 0.000 0.481 76 E N 5.205 125.379 120.200 -0.044 0.000 2.156 76 E HA 0.374 4.723 4.350 -0.001 0.000 0.279 76 E C -0.097 176.514 176.600 0.018 0.000 0.965 76 E CA -0.520 55.879 56.400 -0.001 0.000 0.789 76 E CB 1.444 31.144 29.700 -0.001 0.000 1.098 76 E HN 0.522 nan 8.360 nan 0.000 0.397 77 R N 0.737 121.268 120.500 0.051 0.000 2.641 77 R HA 0.148 4.487 4.340 -0.001 0.000 0.269 77 R C 0.650 176.991 176.300 0.069 0.000 1.074 77 R CA -0.183 55.961 56.100 0.073 0.000 1.133 77 R CB 0.474 30.838 30.300 0.106 0.000 1.029 77 R HN 0.522 nan 8.270 nan 0.000 0.488 78 S N 1.131 116.874 115.700 0.072 0.000 2.585 78 S HA 0.003 4.472 4.470 -0.001 0.000 0.273 78 S C -0.025 174.667 174.600 0.154 0.000 1.339 78 S CA -0.861 57.390 58.200 0.084 0.000 1.028 78 S CB 1.334 64.553 63.200 0.031 0.000 0.906 78 S HN 0.502 nan 8.310 nan 0.000 0.528 79 Q N 1.072 120.975 119.800 0.172 0.000 2.313 79 Q HA 0.407 4.747 4.340 -0.001 0.000 0.266 79 Q C -1.305 174.884 176.000 0.315 0.000 0.989 79 Q CA -0.149 55.768 55.803 0.190 0.000 0.890 79 Q CB 0.725 29.551 28.738 0.147 0.000 1.200 79 Q HN 0.603 nan 8.270 nan 0.000 0.396 80 V N 7.822 127.878 119.914 0.236 0.000 2.349 80 V HA 0.386 4.505 4.120 -0.001 0.000 0.284 80 V C -2.199 173.923 176.094 0.046 0.000 1.014 80 V CA -1.855 60.593 62.300 0.246 0.000 0.826 80 V CB 1.307 33.255 31.823 0.207 0.000 1.009 80 V HN 0.851 nan 8.190 nan 0.000 0.431 81 P HA 0.142 nan 4.420 nan 0.000 0.266 81 P C 0.688 177.906 177.300 -0.137 0.000 1.195 81 P CA 0.074 63.093 63.100 -0.136 0.000 0.768 81 P CB 0.606 32.152 31.700 -0.256 0.000 0.838 82 N N 2.475 121.120 118.700 -0.092 0.000 2.137 82 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 82 N C 1.351 176.788 175.510 -0.121 0.000 1.017 82 N CA 1.171 54.171 53.050 -0.082 0.000 0.859 82 N CB -0.369 38.085 38.487 -0.056 0.000 1.002 82 N HN 0.599 nan 8.380 nan 0.000 0.428 83 E N 0.758 120.869 120.200 -0.148 0.000 2.478 83 E HA -0.107 4.242 4.350 -0.001 0.000 0.198 83 E C 0.378 176.850 176.600 -0.213 0.000 1.046 83 E CA 0.876 57.180 56.400 -0.161 0.000 0.870 83 E CB -0.104 29.504 29.700 -0.154 0.000 0.818 83 E HN 0.315 nan 8.360 nan 0.000 0.527 84 K N 0.681 120.915 120.400 -0.277 0.000 2.478 84 K HA 0.212 4.531 4.320 -0.001 0.000 0.205 84 K C 1.391 177.843 176.600 -0.246 0.000 1.033 84 K CA -0.097 55.990 56.287 -0.334 0.000 1.091 84 K CB 1.079 33.147 32.500 -0.720 0.000 0.844 84 K HN -0.104 nan 8.250 nan 0.000 0.507 85 V N 1.179 120.963 119.914 -0.216 0.000 2.358 85 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 85 V C 1.361 177.226 176.094 -0.382 0.000 1.047 85 V CA 1.478 63.630 62.300 -0.247 0.000 1.035 85 V CB -0.426 31.297 31.823 -0.167 0.000 0.658 85 V HN 0.405 nan 8.190 nan 0.000 0.452 86 G N -1.830 106.805 108.800 -0.276 0.000 2.340 86 G HA2 0.009 3.968 3.960 -0.001 0.000 0.245 86 G HA3 0.009 3.968 3.960 -0.001 0.000 0.245 86 G C 0.267 175.058 174.900 -0.182 0.000 1.294 86 G CA -0.312 44.647 45.100 -0.236 0.000 0.896 86 G HN 0.493 nan 8.290 nan 0.000 0.522 87 W N 1.728 122.988 121.300 -0.066 0.000 2.364 87 W HA -0.069 4.591 4.660 -0.001 0.000 0.281 87 W C 2.257 178.766 176.519 -0.016 0.000 1.219 87 W CA -0.331 56.993 57.345 -0.035 0.000 1.220 87 W CB -0.037 29.404 29.460 -0.032 0.000 1.127 87 W HN 0.499 nan 8.180 nan 0.000 0.556 88 L N 0.221 121.546 121.223 0.169 0.000 2.191 88 L HA -0.020 4.319 4.340 -0.001 0.000 0.212 88 L C 0.916 177.829 176.870 0.072 0.000 1.103 88 L CA 1.169 56.069 54.840 0.101 0.000 0.769 88 L CB -0.828 41.261 42.059 0.051 0.000 0.908 88 L HN -0.344 nan 8.230 nan 0.000 0.438 89 V N 1.429 121.368 119.914 0.041 0.000 2.521 89 V HA 0.011 4.130 4.120 -0.001 0.000 0.286 89 V C 0.686 176.831 176.094 0.085 0.000 1.034 89 V CA -0.478 61.834 62.300 0.020 0.000 1.045 89 V CB 0.546 32.338 31.823 -0.051 0.000 0.974 89 V HN 0.269 nan 8.190 nan 0.000 0.480 90 E N 4.268 124.520 120.200 0.087 0.000 2.344 90 E HA 0.052 4.402 4.350 -0.001 0.000 0.270 90 E C -1.112 175.629 176.600 0.236 0.000 1.021 90 E CA -0.334 56.153 56.400 0.145 0.000 0.887 90 E CB 0.551 30.314 29.700 0.105 0.000 0.997 90 E HN 0.661 nan 8.360 nan 0.000 0.429 91 W N 6.204 127.534 121.300 0.049 0.000 1.896 91 W HA 0.154 4.813 4.660 -0.001 0.000 0.302 91 W C -0.139 176.453 176.519 0.121 0.000 1.016 91 W CA -0.487 56.894 57.345 0.061 0.000 1.200 91 W CB 0.113 29.580 29.460 0.011 0.000 1.226 91 W HN 0.622 nan 8.180 nan 0.000 0.308 92 Q N 0.555 120.537 119.800 0.302 0.000 2.135 92 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 92 Q C 0.880 176.918 176.000 0.062 0.000 0.981 92 Q CA 1.792 57.688 55.803 0.155 0.000 0.856 92 Q CB 0.058 28.876 28.738 0.133 0.000 0.902 92 Q HN 0.437 nan 8.270 nan 0.000 0.425 93 D N -0.598 119.850 120.400 0.080 0.000 2.349 93 D HA -0.064 4.575 4.640 -0.001 0.000 0.224 93 D C 0.053 176.128 176.300 -0.375 0.000 1.029 93 D CA -0.068 53.909 54.000 -0.038 0.000 0.879 93 D CB -0.395 40.498 40.800 0.155 0.000 0.906 93 D HN 0.164 nan 8.370 nan 0.000 0.528 94 Y N 2.486 122.174 120.300 -1.021 0.000 2.729 94 Y HA -0.039 4.510 4.550 -0.001 0.000 0.331 94 Y C 0.080 175.638 175.900 -0.570 0.000 1.208 94 Y CA -0.049 57.243 58.100 -1.347 0.000 1.521 94 Y CB 0.068 37.837 38.460 -1.151 0.000 1.233 94 Y HN -0.280 nan 8.280 nan 0.000 0.539 95 K N 9.107 129.066 120.400 -0.735 0.000 2.687 95 K HA 0.263 4.582 4.320 -0.001 0.000 0.197 95 K C -2.791 173.475 176.600 -0.557 0.000 1.049 95 K CA -1.798 54.167 56.287 -0.536 0.000 1.030 95 K CB 1.048 33.391 32.500 -0.261 0.000 1.261 95 K HN 0.440 nan 8.250 nan 0.000 0.565 96 P HA -0.010 nan 4.420 nan 0.000 0.271 96 P C 0.257 177.443 177.300 -0.190 0.000 1.218 96 P CA -0.406 62.431 63.100 -0.437 0.000 0.780 96 P CB 0.941 32.383 31.700 -0.431 0.000 0.901 97 V N -0.160 119.704 119.914 -0.083 0.000 2.775 97 V HA 0.313 4.432 4.120 -0.001 0.000 0.299 97 V C 0.258 176.358 176.094 0.010 0.000 1.062 97 V CA -0.509 61.772 62.300 -0.031 0.000 1.063 97 V CB 0.386 32.204 31.823 -0.008 0.000 0.994 97 V HN 0.590 nan 8.190 nan 0.000 0.483 98 E N 2.863 123.081 120.200 0.030 0.000 2.197 98 E HA 0.518 4.868 4.350 -0.001 0.000 0.281 98 E C -1.753 174.929 176.600 0.136 0.000 0.995 98 E CA -0.745 55.695 56.400 0.066 0.000 0.808 98 E CB 1.327 31.057 29.700 0.050 0.000 1.093 98 E HN 0.844 nan 8.360 nan 0.000 0.394 99 Y N 2.121 122.380 120.300 -0.068 0.000 2.376 99 Y HA 0.272 4.822 4.550 -0.001 0.000 0.321 99 Y C -1.759 174.035 175.900 -0.175 0.000 1.189 99 Y CA -0.500 57.527 58.100 -0.121 0.000 1.069 99 Y CB 1.771 40.126 38.460 -0.175 0.000 1.292 99 Y HN 0.434 nan 8.280 nan 0.000 0.430 100 T N 5.345 119.364 114.554 -0.891 0.000 2.921 100 T HA 0.771 5.120 4.350 -0.001 0.000 0.297 100 T C -0.530 173.561 174.700 -1.015 0.000 1.013 100 T CA -0.247 61.343 62.100 -0.850 0.000 0.990 100 T CB 1.319 69.938 68.868 -0.416 0.000 1.023 100 T HN 0.883 nan 8.240 nan 0.000 0.447 101 A N 2.637 124.945 122.820 -0.854 0.000 2.483 101 A HA 0.362 4.682 4.320 -0.001 0.000 0.238 101 A C 1.701 179.172 177.584 -0.189 0.000 1.070 101 A CA -0.285 51.516 52.037 -0.393 0.000 0.770 101 A CB -0.014 18.944 19.000 -0.071 0.000 1.008 101 A HN 0.785 nan 8.150 nan 0.000 0.497 102 V N 2.639 122.518 119.914 -0.058 0.000 2.282 102 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 102 V C 2.853 178.917 176.094 -0.050 0.000 1.057 102 V CA 2.941 65.219 62.300 -0.036 0.000 1.032 102 V CB -1.086 30.747 31.823 0.018 0.000 0.645 102 V HN 1.161 nan 8.190 nan 0.000 0.447 103 S N -0.546 115.152 115.700 -0.004 0.000 2.400 103 S HA -0.167 4.302 4.470 -0.001 0.000 0.232 103 S C 1.838 176.373 174.600 -0.109 0.000 1.025 103 S CA 1.724 59.934 58.200 0.018 0.000 0.993 103 S CB -0.512 62.783 63.200 0.158 0.000 0.808 103 S HN 0.363 nan 8.310 nan 0.000 0.478 104 V N 1.625 121.456 119.914 -0.139 0.000 2.446 104 V HA 0.096 4.215 4.120 -0.001 0.000 0.244 104 V C 2.429 178.353 176.094 -0.283 0.000 1.039 104 V CA 1.092 63.220 62.300 -0.287 0.000 1.045 104 V CB -0.684 31.004 31.823 -0.225 0.000 0.681 104 V HN 0.435 nan 8.190 nan 0.000 0.459 105 L N 0.499 121.599 121.223 -0.205 0.000 2.191 105 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 105 L C 2.594 179.375 176.870 -0.149 0.000 1.103 105 L CA 1.356 56.101 54.840 -0.158 0.000 0.769 105 L CB -0.694 41.295 42.059 -0.117 0.000 0.908 105 L HN 0.371 nan 8.230 nan 0.000 0.438 106 A N -0.030 122.698 122.820 -0.154 0.000 2.178 106 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 106 A C 1.684 179.157 177.584 -0.185 0.000 1.157 106 A CA 0.939 52.893 52.037 -0.138 0.000 0.689 106 A CB -0.723 18.211 19.000 -0.110 0.000 0.787 106 A HN 0.549 nan 8.150 nan 0.000 0.465 107 G N -0.140 108.502 108.800 -0.264 0.000 2.256 107 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.272 107 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.272 107 G C -1.306 173.378 174.900 -0.359 0.000 1.076 107 G CA -0.073 44.847 45.100 -0.301 0.000 0.882 107 G HN 0.635 nan 8.290 nan 0.000 0.497 108 P HA 0.185 nan 4.420 nan 0.000 0.273 108 P C 1.382 178.362 177.300 -0.534 0.000 1.250 108 P CA -0.375 62.390 63.100 -0.558 0.000 0.793 108 P CB 0.400 31.597 31.700 -0.839 0.000 1.011 109 R N 0.795 121.128 120.500 -0.280 0.000 2.159 109 R HA -0.091 4.248 4.340 -0.001 0.000 0.237 109 R C 1.537 177.807 176.300 -0.051 0.000 1.131 109 R CA 1.563 57.595 56.100 -0.113 0.000 0.982 109 R CB -0.865 29.451 30.300 0.027 0.000 0.868 109 R HN 0.623 nan 8.270 nan 0.000 0.453 110 W N 0.012 121.296 121.300 -0.026 0.000 3.290 110 W HA 0.553 5.212 4.660 -0.002 0.000 0.287 110 W C -0.379 176.114 176.519 -0.044 0.000 1.288 110 W CA -0.477 56.855 57.345 -0.022 0.000 1.725 110 W CB -0.052 29.399 29.460 -0.016 0.000 1.103 110 W HN 0.059 nan 8.180 nan 0.000 0.670 111 A N 1.473 124.066 122.820 -0.378 0.000 2.355 111 A HA 0.464 4.783 4.320 -0.001 0.000 0.324 111 A C -0.496 176.926 177.584 -0.270 0.000 1.117 111 A CA -0.510 51.309 52.037 -0.362 0.000 0.785 111 A CB 1.322 19.906 19.000 -0.692 0.000 1.254 111 A HN -0.060 nan 8.150 nan 0.000 0.453 112 D N 1.240 121.518 120.400 -0.203 0.000 2.383 112 D HA 0.447 5.086 4.640 -0.001 0.000 0.248 112 D C -2.178 173.921 176.300 -0.335 0.000 1.170 112 D CA -0.766 53.089 54.000 -0.242 0.000 0.977 112 D CB 0.606 41.469 40.800 0.105 0.000 1.120 112 D HN 0.240 nan 8.370 nan 0.000 0.481 113 P HA 0.150 nan 4.420 nan 0.000 0.279 113 P C -0.328 176.989 177.300 0.028 0.000 1.282 113 P CA -0.396 62.463 63.100 -0.401 0.000 0.788 113 P CB 0.658 31.995 31.700 -0.605 0.000 1.139 114 Q N 0.044 119.944 119.800 0.167 0.000 2.368 114 Q HA 0.128 4.467 4.340 -0.001 0.000 0.237 114 Q C 1.319 177.564 176.000 0.409 0.000 0.987 114 Q CA -0.486 55.558 55.803 0.402 0.000 0.896 114 Q CB 0.381 29.257 28.738 0.230 0.000 1.241 114 Q HN 0.312 nan 8.270 nan 0.000 0.485 115 I N 0.994 121.693 120.570 0.215 0.000 2.335 115 I HA -0.275 3.895 4.170 -0.001 0.000 0.251 115 I C 2.251 178.391 176.117 0.039 0.000 1.129 115 I CA 1.608 62.884 61.300 -0.040 0.000 1.402 115 I CB -1.324 36.432 38.000 -0.407 0.000 1.069 115 I HN 0.651 nan 8.210 nan 0.000 0.424 116 S N -0.018 115.719 115.700 0.061 0.000 2.428 116 S HA -0.153 4.317 4.470 -0.001 0.000 0.230 116 S C 1.039 175.680 174.600 0.069 0.000 1.014 116 S CA 0.006 58.232 58.200 0.043 0.000 0.957 116 S CB -0.615 62.606 63.200 0.036 0.000 0.784 116 S HN 0.524 nan 8.310 nan 0.000 0.499 117 E N 1.960 122.231 120.200 0.118 0.000 2.752 117 E HA 0.027 4.377 4.350 -0.001 0.000 0.241 117 E C 0.674 177.337 176.600 0.104 0.000 1.016 117 E CA 0.208 56.669 56.400 0.101 0.000 0.952 117 E CB 0.119 29.877 29.700 0.096 0.000 0.921 117 E HN 0.399 nan 8.360 nan 0.000 0.515 118 S N 4.281 120.014 115.700 0.054 0.000 2.407 118 S HA -0.328 4.141 4.470 -0.001 0.000 0.244 118 S C 1.421 176.047 174.600 0.043 0.000 1.077 118 S CA 1.995 60.216 58.200 0.035 0.000 1.159 118 S CB -0.384 62.827 63.200 0.019 0.000 1.045 118 S HN 0.826 nan 8.310 nan 0.000 0.438 119 N N 0.602 119.338 118.700 0.059 0.000 2.398 119 N HA -0.008 4.731 4.740 -0.001 0.000 0.188 119 N C -0.033 175.555 175.510 0.130 0.000 1.122 119 N CA 0.035 53.122 53.050 0.061 0.000 0.866 119 N CB -0.446 38.065 38.487 0.040 0.000 0.970 119 N HN 0.361 nan 8.380 nan 0.000 0.462 120 F N 2.411 122.336 119.950 -0.042 0.000 2.466 120 F HA 0.328 4.855 4.527 -0.001 0.000 0.363 120 F C -0.278 175.475 175.800 -0.078 0.000 1.109 120 F CA -1.462 56.507 58.000 -0.052 0.000 1.161 120 F CB 0.328 39.308 39.000 -0.033 0.000 1.117 120 F HN -0.155 nan 8.300 nan 0.000 0.539 121 S N 8.073 123.668 115.700 -0.174 0.000 2.130 121 S HA 0.263 4.732 4.470 -0.001 0.000 0.165 121 S C -2.527 171.790 174.600 -0.471 0.000 1.677 121 S CA -0.927 57.057 58.200 -0.359 0.000 1.227 121 S CB 0.361 63.461 63.200 -0.166 0.000 1.115 121 S HN 0.484 nan 8.310 nan 0.000 0.452 122 P HA 0.163 nan 4.420 nan 0.000 0.268 122 P C -0.899 175.987 177.300 -0.689 0.000 1.205 122 P CA -0.298 62.315 63.100 -0.811 0.000 0.771 122 P CB 0.682 31.599 31.700 -1.304 0.000 0.858 123 K N 3.195 123.331 120.400 -0.439 0.000 2.291 123 K HA 0.283 4.603 4.320 -0.001 0.000 0.242 123 K C 0.051 176.549 176.600 -0.170 0.000 1.098 123 K CA -0.397 55.740 56.287 -0.250 0.000 1.036 123 K CB -0.124 32.312 32.500 -0.107 0.000 1.655 123 K HN 0.382 nan 8.250 nan 0.000 0.432 124 F N 1.572 121.534 119.950 0.021 0.000 2.539 124 F HA -0.060 4.466 4.527 -0.001 0.000 0.340 124 F C 1.411 177.199 175.800 -0.020 0.000 1.185 124 F CA 0.108 58.158 58.000 0.084 0.000 1.333 124 F CB 0.273 39.339 39.000 0.110 0.000 1.152 124 F HN 0.573 nan 8.300 nan 0.000 0.602 125 N N 0.983 119.796 118.700 0.188 0.000 2.725 125 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 125 N C -0.725 174.833 175.510 0.080 0.000 1.103 125 N CA 1.293 54.335 53.050 -0.013 0.000 0.707 125 N CB -1.221 37.125 38.487 -0.235 0.000 1.043 125 N HN 0.856 nan 8.380 nan 0.000 0.553 126 E N -1.977 118.307 120.200 0.139 0.000 2.439 126 E HA 0.434 4.783 4.350 -0.001 0.000 0.279 126 E C -1.044 175.624 176.600 0.114 0.000 1.077 126 E CA -1.128 55.332 56.400 0.100 0.000 0.849 126 E CB 0.885 30.616 29.700 0.053 0.000 1.408 126 E HN -0.097 nan 8.360 nan 0.000 0.457 127 K N 1.034 121.486 120.400 0.088 0.000 2.378 127 K HA 0.147 4.466 4.320 -0.001 0.000 0.288 127 K C -1.093 175.551 176.600 0.073 0.000 1.057 127 K CA 0.131 56.471 56.287 0.089 0.000 0.971 127 K CB 0.594 33.137 32.500 0.072 0.000 0.975 127 K HN 0.518 nan 8.250 nan 0.000 0.475 128 D N 4.322 124.771 120.400 0.082 0.000 2.551 128 D HA 0.348 4.987 4.640 -0.001 0.000 0.294 128 D C 0.576 176.914 176.300 0.064 0.000 1.201 128 D CA 0.749 54.780 54.000 0.051 0.000 0.941 128 D CB -0.076 40.743 40.800 0.031 0.000 0.995 128 D HN 0.720 nan 8.370 nan 0.000 0.502 129 G N 2.649 111.491 108.800 0.070 0.000 2.536 129 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.277 129 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.277 129 G C 0.736 175.778 174.900 0.236 0.000 1.155 129 G CA 0.102 45.253 45.100 0.085 0.000 0.960 129 G HN 0.624 nan 8.290 nan 0.000 0.544 130 H N -0.136 118.963 119.070 0.048 0.000 2.524 130 H HA 0.433 4.988 4.556 -0.001 0.000 0.280 130 H C -0.034 175.336 175.328 0.070 0.000 1.018 130 H CA 0.114 56.193 56.048 0.052 0.000 1.165 130 H CB 0.485 30.274 29.762 0.045 0.000 1.411 130 H HN 0.230 nan 8.280 nan 0.000 0.569 131 V N 1.638 121.665 119.914 0.189 0.000 2.407 131 V HA 0.059 4.179 4.120 -0.001 0.000 0.291 131 V C -0.163 176.032 176.094 0.168 0.000 1.018 131 V CA -0.932 61.470 62.300 0.169 0.000 0.842 131 V CB 1.988 33.906 31.823 0.157 0.000 0.996 131 V HN 0.212 nan 8.190 nan 0.000 0.426 132 E N 4.238 124.548 120.200 0.184 0.000 2.105 132 E HA 0.279 4.628 4.350 -0.001 0.000 0.285 132 E C 0.739 177.511 176.600 0.288 0.000 1.055 132 E CA 0.144 56.659 56.400 0.192 0.000 0.843 132 E CB 0.588 30.361 29.700 0.123 0.000 1.067 132 E HN 0.497 nan 8.360 nan 0.000 0.398 133 R N 3.372 124.038 120.500 0.278 0.000 2.362 133 R HA 0.173 4.512 4.340 -0.001 0.000 0.227 133 R C 0.021 176.612 176.300 0.485 0.000 0.905 133 R CA -0.141 56.185 56.100 0.376 0.000 1.067 133 R CB 0.421 30.939 30.300 0.363 0.000 1.078 133 R HN 0.279 nan 8.270 nan 0.000 0.516 134 K N 1.463 122.096 120.400 0.388 0.000 2.326 134 K HA 0.087 4.407 4.320 -0.001 0.000 0.275 134 K C 0.174 177.091 176.600 0.529 0.000 1.018 134 K CA 0.070 56.587 56.287 0.384 0.000 0.962 134 K CB 1.409 34.042 32.500 0.222 0.000 0.953 134 K HN -0.129 nan 8.250 nan 0.000 0.475 135 S N 1.655 117.704 115.700 0.582 0.000 2.585 135 S HA 0.141 4.610 4.470 -0.001 0.000 0.277 135 S C 0.452 175.288 174.600 0.394 0.000 1.241 135 S CA -0.620 57.929 58.200 0.581 0.000 1.041 135 S CB 0.793 64.423 63.200 0.717 0.000 0.987 135 S HN 0.527 nan 8.310 nan 0.000 0.512 136 K N 2.626 123.244 120.400 0.363 0.000 2.458 136 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 136 K C 0.317 176.997 176.600 0.135 0.000 1.024 136 K CA 0.233 56.637 56.287 0.196 0.000 1.108 136 K CB -0.119 32.462 32.500 0.136 0.000 0.846 136 K HN 0.575 nan 8.250 nan 0.000 0.518 137 N N 0.043 118.858 118.700 0.191 0.000 2.204 137 N HA 0.105 4.844 4.740 -0.001 0.000 0.219 137 N C -0.115 175.467 175.510 0.120 0.000 1.151 137 N CA -0.031 53.097 53.050 0.131 0.000 0.867 137 N CB 1.512 40.084 38.487 0.142 0.000 1.043 137 N HN 0.211 nan 8.380 nan 0.000 0.516 138 G N 0.496 109.384 108.800 0.146 0.000 2.549 138 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.404 138 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.404 138 G C -0.796 174.188 174.900 0.141 0.000 1.292 138 G CA -1.030 44.136 45.100 0.111 0.000 0.935 138 G HN 0.060 nan 8.290 nan 0.000 0.512 139 L N 0.620 121.879 121.223 0.060 0.000 2.483 139 L HA 0.464 4.803 4.340 -0.001 0.000 0.276 139 L C 0.615 177.511 176.870 0.044 0.000 1.213 139 L CA -0.268 54.560 54.840 -0.019 0.000 0.843 139 L CB 0.188 42.209 42.059 -0.062 0.000 1.107 139 L HN 0.686 nan 8.230 nan 0.000 0.487 140 Y N -0.597 119.757 120.300 0.091 0.000 2.446 140 Y HA 0.560 5.109 4.550 -0.001 0.000 0.345 140 Y C -0.156 175.742 175.900 -0.003 0.000 0.984 140 Y CA -1.439 56.690 58.100 0.049 0.000 1.058 140 Y CB 0.751 39.312 38.460 0.168 0.000 1.220 140 Y HN 0.515 nan 8.280 nan 0.000 0.455 141 E N 2.259 122.490 120.200 0.052 0.000 2.390 141 E HA 0.264 4.613 4.350 -0.001 0.000 0.261 141 E C -0.991 175.579 176.600 -0.050 0.000 1.076 141 E CA -0.506 55.860 56.400 -0.057 0.000 0.905 141 E CB 0.600 30.218 29.700 -0.137 0.000 0.984 141 E HN 0.594 nan 8.360 nan 0.000 0.427 142 I N 3.828 124.341 120.570 -0.095 0.000 2.355 142 I HA 0.272 4.442 4.170 -0.001 0.000 0.288 142 I C -0.182 175.860 176.117 -0.126 0.000 0.999 142 I CA -0.267 60.963 61.300 -0.116 0.000 1.163 142 I CB 1.068 39.025 38.000 -0.071 0.000 1.316 142 I HN 0.545 nan 8.210 nan 0.000 0.454 143 E N 6.769 126.875 120.200 -0.156 0.000 2.275 143 E HA 0.216 4.565 4.350 -0.001 0.000 0.270 143 E C -0.064 176.464 176.600 -0.119 0.000 0.882 143 E CA -0.314 55.999 56.400 -0.143 0.000 0.758 143 E CB 1.612 31.187 29.700 -0.208 0.000 1.195 143 E HN 0.688 nan 8.360 nan 0.000 0.419 144 N N 3.217 121.865 118.700 -0.087 0.000 2.754 144 N HA -0.274 4.465 4.740 -0.001 0.000 0.248 144 N C 0.674 176.126 175.510 -0.097 0.000 1.093 144 N CA 0.977 53.982 53.050 -0.074 0.000 0.699 144 N CB -1.017 37.434 38.487 -0.060 0.000 1.016 144 N HN 0.890 nan 8.380 nan 0.000 0.552 145 G N -0.196 108.547 108.800 -0.096 0.000 2.184 145 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.264 145 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.264 145 G C -0.034 174.779 174.900 -0.145 0.000 0.975 145 G CA 1.106 46.145 45.100 -0.103 0.000 0.642 145 G HN 0.884 nan 8.290 nan 0.000 0.536 146 R N -0.974 119.406 120.500 -0.199 0.000 2.836 146 R HA 0.703 5.042 4.340 -0.001 0.000 0.269 146 R C -3.350 172.783 176.300 -0.280 0.000 1.010 146 R CA -2.234 53.684 56.100 -0.302 0.000 0.930 146 R CB 1.179 31.292 30.300 -0.311 0.000 1.218 146 R HN 0.031 nan 8.270 nan 0.000 0.473 147 P HA 0.098 nan 4.420 nan 0.000 0.269 147 P C -0.951 176.395 177.300 0.076 0.000 1.215 147 P CA -0.230 62.824 63.100 -0.077 0.000 0.780 147 P CB 0.525 32.174 31.700 -0.085 0.000 0.898 148 R N 1.773 122.303 120.500 0.051 0.000 2.393 148 R HA 0.248 4.588 4.340 -0.001 0.000 0.315 148 R C -0.013 176.266 176.300 -0.034 0.000 0.952 148 R CA -0.789 55.206 56.100 -0.174 0.000 0.842 148 R CB 0.824 30.677 30.300 -0.745 0.000 1.163 148 R HN 0.511 nan 8.270 nan 0.000 0.450 149 N N 4.424 123.232 118.700 0.179 0.000 2.301 149 N HA -0.064 4.676 4.740 -0.001 0.000 0.267 149 N C -1.299 174.074 175.510 -0.228 0.000 1.304 149 N CA -0.952 51.970 53.050 -0.213 0.000 0.851 149 N CB 0.816 39.474 38.487 0.286 0.000 1.070 149 N HN 0.312 nan 8.380 nan 0.000 0.483 150 P HA -0.108 nan 4.420 nan 0.000 0.226 150 P C 0.254 177.307 177.300 -0.412 0.000 1.153 150 P CA 0.893 63.755 63.100 -0.396 0.000 0.777 150 P CB 0.173 31.632 31.700 -0.401 0.000 0.794 151 A N -0.713 121.681 122.820 -0.710 0.000 2.218 151 A HA 0.516 4.835 4.320 -0.001 0.000 0.209 151 A C 1.138 178.272 177.584 -0.749 0.000 1.168 151 A CA 0.805 52.349 52.037 -0.823 0.000 0.804 151 A CB -0.625 17.604 19.000 -1.285 0.000 0.834 151 A HN 0.402 nan 8.150 nan 0.000 0.482 152 G N -0.914 107.629 108.800 -0.429 0.000 2.373 152 G HA2 0.018 3.977 3.960 -0.001 0.000 0.634 152 G HA3 0.018 3.977 3.960 -0.001 0.000 0.634 152 G C -0.700 173.871 174.900 -0.548 0.000 1.267 152 G CA -0.810 43.893 45.100 -0.661 0.000 1.008 152 G HN 0.467 nan 8.290 nan 0.000 0.497 153 R N -0.393 119.555 120.500 -0.920 0.000 2.643 153 R HA 0.452 4.791 4.340 -0.001 0.000 0.270 153 R C 1.475 177.767 176.300 -0.014 0.000 1.061 153 R CA 0.724 56.450 56.100 -0.624 0.000 1.107 153 R CB 0.473 30.273 30.300 -0.834 0.000 0.999 153 R HN 0.871 nan 8.270 nan 0.000 0.460 154 T N -2.413 112.224 114.554 0.137 0.000 2.986 154 T HA 0.208 4.557 4.350 -0.001 0.000 0.264 154 T C 1.167 175.980 174.700 0.188 0.000 0.964 154 T CA 0.239 62.410 62.100 0.119 0.000 0.895 154 T CB 0.788 69.736 68.868 0.134 0.000 1.163 154 T HN 0.796 nan 8.240 nan 0.000 0.517 155 G N 1.370 110.362 108.800 0.319 0.000 2.141 155 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.242 155 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.242 155 G C -0.277 174.712 174.900 0.149 0.000 0.982 155 G CA 0.228 45.492 45.100 0.273 0.000 0.662 155 G HN 0.905 nan 8.290 nan 0.000 0.527 156 L N 0.377 121.709 121.223 0.182 0.000 2.526 156 L HA 0.705 5.044 4.340 -0.001 0.000 0.263 156 L C -0.013 176.956 176.870 0.165 0.000 0.943 156 L CA -1.104 53.814 54.840 0.131 0.000 0.859 156 L CB 2.090 44.235 42.059 0.143 0.000 1.313 156 L HN 0.465 nan 8.230 nan 0.000 0.406 157 V N 1.620 121.607 119.914 0.121 0.000 2.994 157 V HA 1.096 5.215 4.120 -0.001 0.000 0.318 157 V C 0.449 176.619 176.094 0.127 0.000 1.085 157 V CA 0.331 62.729 62.300 0.164 0.000 0.998 157 V CB 0.919 32.828 31.823 0.143 0.000 1.063 157 V HN 1.277 nan 8.190 nan 0.000 0.447 158 G N 2.480 111.394 108.800 0.189 0.000 2.500 158 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.209 158 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.209 158 G C -0.053 174.771 174.900 -0.127 0.000 1.283 158 G CA 0.128 45.282 45.100 0.089 0.000 0.960 158 G HN 0.881 nan 8.290 nan 0.000 0.528 159 R N 0.440 120.711 120.500 -0.382 0.000 2.404 159 R HA 0.427 4.766 4.340 -0.001 0.000 0.237 159 R C 1.841 177.960 176.300 -0.301 0.000 0.907 159 R CA 1.198 57.047 56.100 -0.418 0.000 1.063 159 R CB 0.469 30.360 30.300 -0.681 0.000 1.134 159 R HN 2.056 nan 8.270 nan 0.000 0.529 160 G N 1.747 110.265 108.800 -0.470 0.000 2.611 160 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.301 160 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.301 160 G C 0.500 175.257 174.900 -0.238 0.000 1.233 160 G CA 0.287 45.010 45.100 -0.629 0.000 0.993 160 G HN 0.213 nan 8.290 nan 0.000 0.553 161 L N 0.869 122.207 121.223 0.192 0.000 2.591 161 L HA 0.350 4.689 4.340 -0.001 0.000 0.228 161 L C 0.952 177.917 176.870 0.159 0.000 1.133 161 L CA -0.135 54.827 54.840 0.203 0.000 0.880 161 L CB -0.156 42.078 42.059 0.291 0.000 1.033 161 L HN 0.246 nan 8.230 nan 0.000 0.450 162 L N -0.511 120.762 121.223 0.084 0.000 2.331 162 L HA 0.217 4.557 4.340 -0.001 0.000 0.278 162 L C 1.584 178.459 176.870 0.008 0.000 1.106 162 L CA -0.229 54.640 54.840 0.048 0.000 0.824 162 L CB 1.158 43.207 42.059 -0.018 0.000 1.142 162 L HN 0.022 nan 8.230 nan 0.000 0.443 163 G N 3.400 112.309 108.800 0.182 0.000 2.421 163 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.217 163 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.217 163 G C 0.813 175.657 174.900 -0.093 0.000 1.143 163 G CA 0.108 45.277 45.100 0.115 0.000 0.784 163 G HN 0.386 nan 8.290 nan 0.000 0.541 164 R N -0.701 119.755 120.500 -0.073 0.000 2.604 164 R HA 0.292 4.632 4.340 -0.001 0.000 0.287 164 R C -1.101 175.110 176.300 -0.148 0.000 0.970 164 R CA -1.247 54.818 56.100 -0.059 0.000 0.946 164 R CB 0.743 31.060 30.300 0.027 0.000 1.127 164 R HN 0.235 nan 8.270 nan 0.000 0.473 165 W N 1.074 122.439 121.300 0.109 0.000 2.216 165 W HA 0.337 4.996 4.660 -0.001 0.000 0.326 165 W C 1.390 177.847 176.519 -0.102 0.000 1.319 165 W CA 1.753 59.154 57.345 0.094 0.000 1.213 165 W CB 0.435 30.106 29.460 0.353 0.000 1.171 165 W HN 0.921 nan 8.180 nan 0.000 0.557 166 G N 2.872 111.530 108.800 -0.238 0.000 2.499 166 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.232 166 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.232 166 G C -2.717 171.202 174.900 -1.635 0.000 1.251 166 G CA -0.913 43.565 45.100 -1.037 0.000 0.917 166 G HN 0.406 nan 8.290 nan 0.000 0.580 167 P HA 0.228 nan 4.420 nan 0.000 0.276 167 P C -0.884 175.982 177.300 -0.723 0.000 1.235 167 P CA -0.058 62.324 63.100 -1.196 0.000 0.772 167 P CB 0.491 31.819 31.700 -0.620 0.000 0.871 168 N N 2.728 121.079 118.700 -0.582 0.000 2.558 168 N HA 0.169 4.908 4.740 -0.001 0.000 0.242 168 N C -0.174 175.206 175.510 -0.216 0.000 0.979 168 N CA -0.465 52.415 53.050 -0.284 0.000 0.931 168 N CB 0.679 39.064 38.487 -0.170 0.000 1.122 168 N HN 0.492 nan 8.380 nan 0.000 0.508 169 H N 1.245 120.326 119.070 0.018 0.000 2.610 169 H HA 0.423 4.978 4.556 -0.001 0.000 0.336 169 H C -0.055 175.311 175.328 0.064 0.000 1.087 169 H CA -0.006 56.077 56.048 0.057 0.000 1.405 169 H CB 1.633 31.436 29.762 0.068 0.000 1.460 169 H HN 0.549 nan 8.280 nan 0.000 0.538 170 A N 1.523 124.481 122.820 0.231 0.000 2.486 170 A HA 0.834 5.153 4.320 -0.001 0.000 0.289 170 A C -1.091 176.596 177.584 0.171 0.000 1.176 170 A CA -0.235 51.907 52.037 0.174 0.000 0.757 170 A CB 1.681 20.785 19.000 0.173 0.000 1.337 170 A HN 0.748 nan 8.150 nan 0.000 0.423 171 A N 0.387 123.298 122.820 0.151 0.000 2.455 171 A HA 0.681 5.000 4.320 -0.001 0.000 0.300 171 A C -1.907 175.764 177.584 0.145 0.000 1.040 171 A CA -0.501 51.615 52.037 0.131 0.000 0.697 171 A CB 1.310 20.380 19.000 0.117 0.000 1.265 171 A HN 0.614 nan 8.150 nan 0.000 0.407 172 D N 3.955 124.424 120.400 0.114 0.000 2.454 172 D HA 0.365 5.004 4.640 -0.001 0.000 0.247 172 D C -2.783 173.574 176.300 0.093 0.000 1.129 172 D CA -0.856 53.204 54.000 0.100 0.000 0.877 172 D CB 2.305 43.130 40.800 0.042 0.000 1.082 172 D HN 0.284 nan 8.370 nan 0.000 0.537 173 P HA 0.311 nan 4.420 nan 0.000 0.291 173 P C -0.130 177.245 177.300 0.126 0.000 1.340 173 P CA -0.358 62.848 63.100 0.177 0.000 0.799 173 P CB 0.817 32.675 31.700 0.263 0.000 0.917 174 I N 5.345 125.950 120.570 0.058 0.000 2.307 174 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 174 I C 0.302 176.441 176.117 0.036 0.000 1.054 174 I CA -0.814 60.519 61.300 0.055 0.000 1.218 174 I CB 0.621 38.584 38.000 -0.061 0.000 1.398 174 I HN 0.129 nan 8.210 nan 0.000 0.475 175 I N 6.264 126.860 120.570 0.043 0.000 2.331 175 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 175 I C 0.689 176.952 176.117 0.244 0.000 0.998 175 I CA 0.188 61.474 61.300 -0.022 0.000 1.267 175 I CB 1.551 39.334 38.000 -0.361 0.000 1.386 175 I HN 0.561 nan 8.210 nan 0.000 0.476 176 T N 4.387 119.095 114.554 0.257 0.000 2.916 176 T HA 0.960 5.309 4.350 -0.001 0.000 0.292 176 T C -0.492 174.312 174.700 0.173 0.000 1.064 176 T CA -1.043 61.260 62.100 0.339 0.000 1.011 176 T CB 2.299 71.293 68.868 0.210 0.000 1.152 176 T HN 0.726 nan 8.240 nan 0.000 0.510 177 R N -0.350 120.158 120.500 0.014 0.000 2.712 177 R HA 0.484 4.823 4.340 -0.001 0.000 0.272 177 R C -1.877 174.246 176.300 -0.295 0.000 1.032 177 R CA -1.262 54.663 56.100 -0.291 0.000 0.874 177 R CB 0.657 30.731 30.300 -0.376 0.000 1.256 177 R HN 0.680 nan 8.270 nan 0.000 0.468 178 W N 1.955 123.248 121.300 -0.013 0.000 2.218 178 W HA 0.310 4.969 4.660 -0.001 0.000 0.326 178 W C 0.674 177.149 176.519 -0.073 0.000 1.276 178 W CA -0.237 57.117 57.345 0.016 0.000 1.210 178 W CB 0.793 30.245 29.460 -0.013 0.000 1.143 178 W HN 0.399 nan 8.180 nan 0.000 0.563 179 K N 3.770 124.308 120.400 0.230 0.000 2.401 179 K HA 0.245 4.564 4.320 -0.001 0.000 0.278 179 K C -0.151 176.483 176.600 0.057 0.000 1.018 179 K CA 0.052 56.387 56.287 0.080 0.000 0.981 179 K CB 0.459 33.030 32.500 0.118 0.000 0.933 179 K HN 0.530 nan 8.250 nan 0.000 0.477 180 R N 2.327 122.816 120.500 -0.019 0.000 2.807 180 R HA 0.166 4.505 4.340 -0.001 0.000 0.276 180 R C -0.755 175.526 176.300 -0.031 0.000 0.979 180 R CA -0.963 55.120 56.100 -0.028 0.000 0.928 180 R CB 1.337 31.608 30.300 -0.047 0.000 1.191 180 R HN 0.821 nan 8.270 nan 0.000 0.471 181 D N -0.084 120.300 120.400 -0.027 0.000 2.478 181 D HA -0.002 4.637 4.640 -0.001 0.000 0.274 181 D C 0.925 177.210 176.300 -0.024 0.000 1.234 181 D CA -0.457 53.530 54.000 -0.022 0.000 1.069 181 D CB 0.150 40.939 40.800 -0.019 0.000 1.113 181 D HN 0.395 nan 8.370 nan 0.000 0.571 182 S N -1.224 114.465 115.700 -0.019 0.000 2.440 182 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 182 S C 1.529 176.119 174.600 -0.018 0.000 1.010 182 S CA 0.967 59.157 58.200 -0.017 0.000 0.972 182 S CB -0.664 62.529 63.200 -0.012 0.000 0.774 182 S HN 0.381 nan 8.310 nan 0.000 0.501 183 S N 0.499 116.187 115.700 -0.020 0.000 2.575 183 S HA 0.480 4.950 4.470 -0.001 0.000 0.215 183 S C 1.307 175.892 174.600 -0.025 0.000 0.966 183 S CA 0.219 58.407 58.200 -0.020 0.000 0.911 183 S CB 0.123 63.311 63.200 -0.020 0.000 0.780 183 S HN 1.064 nan 8.310 nan 0.000 0.514 184 G N 2.433 111.215 108.800 -0.030 0.000 2.147 184 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 184 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 184 G C -0.360 174.513 174.900 -0.045 0.000 1.005 184 G CA -0.416 44.662 45.100 -0.036 0.000 0.713 184 G HN 0.448 nan 8.290 nan 0.000 0.515 185 N N 0.403 119.073 118.700 -0.049 0.000 2.456 185 N HA 0.405 5.144 4.740 -0.001 0.000 0.296 185 N C 0.486 175.941 175.510 -0.091 0.000 1.102 185 N CA -0.455 52.552 53.050 -0.073 0.000 0.924 185 N CB 1.101 39.552 38.487 -0.060 0.000 1.186 185 N HN 0.332 nan 8.380 nan 0.000 0.492 186 K N 0.928 121.220 120.400 -0.180 0.000 2.286 186 K HA 0.311 4.630 4.320 -0.001 0.000 0.256 186 K C 0.234 176.767 176.600 -0.111 0.000 0.999 186 K CA 0.116 56.258 56.287 -0.242 0.000 0.908 186 K CB 0.751 32.796 32.500 -0.757 0.000 0.981 186 K HN 0.425 nan 8.250 nan 0.000 0.500 190 P HA -0.151 nan 4.420 nan 0.000 0.218 190 P C 1.086 178.460 177.300 0.123 0.000 1.149 190 P CA 1.183 64.269 63.100 -0.024 0.000 0.817 190 P CB 0.490 32.125 31.700 -0.109 0.000 0.785 191 V N 1.299 121.417 119.914 0.339 0.000 2.307 191 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 191 V C 2.904 179.136 176.094 0.229 0.000 1.045 191 V CA 2.534 65.012 62.300 0.297 0.000 1.024 191 V CB -1.458 30.584 31.823 0.366 0.000 0.651 191 V HN 0.326 nan 8.190 nan 0.000 0.449 192 S N -0.474 115.404 115.700 0.298 0.000 2.470 192 S HA 0.260 4.730 4.470 -0.001 0.000 0.222 192 S C 1.762 176.443 174.600 0.135 0.000 1.024 192 S CA 0.799 59.123 58.200 0.207 0.000 0.931 192 S CB 0.563 63.935 63.200 0.287 0.000 0.791 192 S HN 1.211 nan 8.310 nan 0.000 0.513 193 G N 1.268 110.146 108.800 0.129 0.000 2.148 193 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.254 193 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.254 193 G C -0.127 174.745 174.900 -0.046 0.000 0.981 193 G CA 0.450 45.567 45.100 0.028 0.000 0.670 193 G HN 0.622 nan 8.290 nan 0.000 0.528 194 K N -0.392 120.023 120.400 0.026 0.000 2.221 194 K HA 0.585 4.904 4.320 -0.001 0.000 0.243 194 K C -0.036 176.557 176.600 -0.011 0.000 0.968 194 K CA -0.980 55.280 56.287 -0.045 0.000 0.846 194 K CB 1.233 33.799 32.500 0.110 0.000 1.141 194 K HN 0.415 nan 8.250 nan 0.000 0.434 195 H N 0.470 119.570 119.070 0.050 0.000 2.615 195 H HA 0.171 4.727 4.556 -0.001 0.000 0.363 195 H C -0.036 175.517 175.328 0.375 0.000 1.148 195 H CA -0.362 55.724 56.048 0.064 0.000 1.401 195 H CB 0.630 30.201 29.762 -0.319 0.000 1.461 195 H HN 0.249 nan 8.280 nan 0.000 0.588 196 I N 2.903 123.773 120.570 0.500 0.000 2.441 196 I HA 0.024 4.193 4.170 -0.001 0.000 0.287 196 I C -0.394 176.065 176.117 0.570 0.000 1.049 196 I CA -0.138 61.443 61.300 0.468 0.000 1.381 196 I CB 0.605 38.777 38.000 0.288 0.000 1.409 196 I HN 0.217 nan 8.210 nan 0.000 0.523 197 L N 7.113 128.604 121.223 0.446 0.000 2.334 197 L HA 0.478 4.818 4.340 -0.001 0.000 0.272 197 L C -0.624 176.383 176.870 0.230 0.000 1.020 197 L CA -0.003 54.959 54.840 0.204 0.000 0.812 197 L CB 1.564 43.605 42.059 -0.029 0.000 1.264 197 L HN 0.573 nan 8.230 nan 0.000 0.439 198 Q N 3.148 123.071 119.800 0.205 0.000 2.433 198 Q HA 0.629 4.968 4.340 -0.001 0.000 0.279 198 Q C -1.617 174.700 176.000 0.529 0.000 1.105 198 Q CA -0.631 55.374 55.803 0.337 0.000 0.815 198 Q CB 2.798 31.719 28.738 0.305 0.000 1.403 198 Q HN 0.563 nan 8.270 nan 0.000 0.435 199 F N -2.572 117.596 119.950 0.364 0.000 2.626 199 F HA 0.704 5.230 4.527 -0.001 0.000 0.311 199 F C -1.225 174.643 175.800 0.114 0.000 1.088 199 F CA -1.411 56.760 58.000 0.285 0.000 0.949 199 F CB 0.846 39.945 39.000 0.165 0.000 1.322 199 F HN 0.213 nan 8.300 nan 0.000 0.461 200 V N 2.894 122.696 119.914 -0.188 0.000 2.427 200 V HA 0.614 4.734 4.120 -0.001 0.000 0.268 200 V C 0.349 176.315 176.094 -0.213 0.000 1.046 200 V CA 0.190 62.208 62.300 -0.470 0.000 0.970 200 V CB 0.032 31.659 31.823 -0.327 0.000 1.001 200 V HN 1.050 nan 8.190 nan 0.000 0.476 201 A N 6.633 129.252 122.820 -0.334 0.000 2.380 201 A HA 0.961 5.280 4.320 -0.001 0.000 0.315 201 A C -0.598 177.132 177.584 0.244 0.000 1.101 201 A CA -0.754 51.287 52.037 0.007 0.000 0.771 201 A CB 1.468 20.396 19.000 -0.120 0.000 1.287 201 A HN 0.913 nan 8.150 nan 0.000 0.436 202 I N -1.612 119.130 120.570 0.288 0.000 2.693 202 I HA 0.652 4.821 4.170 -0.001 0.000 0.303 202 I C -0.320 175.712 176.117 -0.142 0.000 1.025 202 I CA -0.898 60.471 61.300 0.114 0.000 1.086 202 I CB 2.035 40.031 38.000 -0.006 0.000 1.268 202 I HN 0.579 nan 8.210 nan 0.000 0.440 203 K N 4.797 124.807 120.400 -0.650 0.000 2.281 203 K HA 0.408 4.727 4.320 -0.001 0.000 0.272 203 K C -0.489 175.789 176.600 -0.537 0.000 1.048 203 K CA -0.608 55.035 56.287 -1.073 0.000 0.898 203 K CB 0.805 32.356 32.500 -1.582 0.000 1.128 203 K HN 0.660 nan 8.250 nan 0.000 0.460 204 R N 3.564 123.811 120.500 -0.422 0.000 2.502 204 R HA -0.049 4.290 4.340 -0.001 0.000 0.292 204 R C 0.979 177.113 176.300 -0.277 0.000 0.998 204 R CA 0.330 56.237 56.100 -0.322 0.000 1.056 204 R CB 0.481 30.561 30.300 -0.365 0.000 0.939 204 R HN 0.608 nan 8.270 nan 0.000 0.411 205 K N 2.002 122.272 120.400 -0.218 0.000 2.057 205 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 205 K C 1.408 177.918 176.600 -0.151 0.000 1.049 205 K CA 2.018 58.201 56.287 -0.172 0.000 0.931 205 K CB 0.014 32.432 32.500 -0.135 0.000 0.714 205 K HN 0.667 nan 8.250 nan 0.000 0.440 206 D N 0.259 120.567 120.400 -0.153 0.000 2.097 206 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 206 D C 1.859 178.085 176.300 -0.122 0.000 0.989 206 D CA 1.552 55.476 54.000 -0.126 0.000 0.827 206 D CB -0.653 40.072 40.800 -0.124 0.000 0.966 206 D HN 0.420 nan 8.370 nan 0.000 0.456 207 C N -2.917 116.291 119.300 -0.153 0.000 3.336 207 C HA 0.793 5.252 4.460 -0.001 0.000 0.291 207 C C 1.858 176.763 174.990 -0.142 0.000 1.363 207 C CA -0.068 58.875 59.018 -0.126 0.000 1.737 207 C CB -0.271 27.403 27.740 -0.110 0.000 2.274 207 C HN 0.515 nan 8.230 nan 0.000 0.663 208 G N 1.446 110.125 108.800 -0.201 0.000 2.203 208 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.263 208 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.263 208 G C -0.269 174.457 174.900 -0.289 0.000 1.012 208 G CA 0.564 45.512 45.100 -0.253 0.000 0.749 208 G HN 0.721 nan 8.290 nan 0.000 0.512 209 E N -0.930 119.124 120.200 -0.244 0.000 2.301 209 E HA 0.375 4.724 4.350 -0.001 0.000 0.275 209 E C 0.047 176.531 176.600 -0.192 0.000 1.030 209 E CA -0.657 55.662 56.400 -0.135 0.000 0.852 209 E CB 0.746 30.434 29.700 -0.021 0.000 1.060 209 E HN 0.356 nan 8.360 nan 0.000 0.401 210 W N 1.068 122.399 121.300 0.052 0.000 2.261 210 W HA 0.418 5.078 4.660 -0.001 0.000 0.323 210 W C 0.290 176.920 176.519 0.185 0.000 1.243 210 W CA 0.043 57.439 57.345 0.085 0.000 1.210 210 W CB 1.004 30.517 29.460 0.088 0.000 1.149 210 W HN 0.473 nan 8.180 nan 0.000 0.562 211 A N 2.968 126.071 122.820 0.472 0.000 2.612 211 A HA 0.566 4.886 4.320 -0.001 0.000 0.293 211 A C -0.952 177.019 177.584 0.645 0.000 1.075 211 A CA -1.023 51.382 52.037 0.613 0.000 0.680 211 A CB 0.694 19.976 19.000 0.469 0.000 1.279 211 A HN 0.518 nan 8.150 nan 0.000 0.411 212 I N 2.055 123.071 120.570 0.744 0.000 2.775 212 I HA 0.108 4.278 4.170 -0.001 0.000 0.290 212 I C -1.559 174.778 176.117 0.366 0.000 1.203 212 I CA -0.694 60.856 61.300 0.417 0.000 1.433 212 I CB 0.581 38.573 38.000 -0.013 0.000 1.354 212 I HN 0.399 nan 8.210 nan 0.000 0.579 213 P HA 0.104 nan 4.420 nan 0.000 0.230 213 P C 0.116 177.549 177.300 0.222 0.000 1.791 213 P CA 0.048 63.283 63.100 0.226 0.000 1.020 213 P CB -0.074 31.739 31.700 0.188 0.000 1.977 214 G N 0.355 109.296 108.800 0.234 0.000 2.671 214 G HA2 0.768 4.727 3.960 -0.001 0.000 0.275 214 G HA3 0.768 4.727 3.960 -0.001 0.000 0.275 214 G C -0.299 174.701 174.900 0.167 0.000 1.368 214 G CA -0.631 44.594 45.100 0.208 0.000 1.044 214 G HN 0.515 nan 8.290 nan 0.000 0.543 218 D N 4.066 124.495 120.400 0.048 0.000 2.344 218 D HA 0.390 5.029 4.640 -0.001 0.000 0.244 218 D C -2.433 173.913 176.300 0.077 0.000 1.134 218 D CA -1.249 52.783 54.000 0.054 0.000 0.930 218 D CB 1.333 42.152 40.800 0.033 0.000 1.175 218 D HN 0.273 nan 8.370 nan 0.000 0.437 219 P HA 0.101 nan 4.420 nan 0.000 0.261 219 P C 0.727 178.081 177.300 0.091 0.000 1.183 219 P CA 0.616 63.792 63.100 0.128 0.000 0.761 219 P CB 0.422 32.214 31.700 0.153 0.000 0.785 220 G N 1.894 110.745 108.800 0.085 0.000 2.184 220 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.264 220 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.264 220 G C 0.214 175.077 174.900 -0.061 0.000 0.975 220 G CA 0.099 45.170 45.100 -0.049 0.000 0.642 220 G HN 0.622 nan 8.290 nan 0.000 0.536 221 E N 0.736 120.933 120.200 -0.006 0.000 2.343 221 E HA 0.503 4.852 4.350 -0.001 0.000 0.269 221 E C 0.362 176.963 176.600 0.001 0.000 1.047 221 E CA -0.680 55.715 56.400 -0.008 0.000 0.874 221 E CB 0.424 30.129 29.700 0.008 0.000 1.033 221 E HN 0.328 nan 8.360 nan 0.000 0.409 222 K N 4.130 124.526 120.400 -0.006 0.000 2.174 222 K HA 0.163 4.482 4.320 -0.001 0.000 0.275 222 K C 1.104 177.712 176.600 0.013 0.000 1.015 222 K CA -0.818 55.470 56.287 0.002 0.000 0.933 222 K CB 0.834 33.335 32.500 0.000 0.000 1.025 222 K HN 0.538 nan 8.250 nan 0.000 0.463 223 I N 1.852 122.431 120.570 0.014 0.000 2.185 223 I HA -0.333 3.836 4.170 -0.001 0.000 0.246 223 I C 2.378 178.529 176.117 0.056 0.000 1.088 223 I CA 1.824 63.143 61.300 0.031 0.000 1.347 223 I CB -1.460 36.551 38.000 0.017 0.000 1.041 223 I HN 0.726 nan 8.210 nan 0.000 0.415 224 S N 1.204 116.935 115.700 0.052 0.000 2.382 224 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 224 S C 2.199 176.816 174.600 0.029 0.000 1.027 224 S CA 1.069 59.311 58.200 0.069 0.000 0.991 224 S CB -0.610 62.624 63.200 0.057 0.000 0.823 224 S HN 0.434 nan 8.310 nan 0.000 0.469 225 A N 1.857 124.680 122.820 0.004 0.000 1.897 225 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 225 A C 2.424 179.997 177.584 -0.018 0.000 1.181 225 A CA 1.762 53.781 52.037 -0.030 0.000 0.620 225 A CB -1.543 17.441 19.000 -0.027 0.000 0.821 225 A HN 0.546 nan 8.150 nan 0.000 0.443 226 T N 0.860 115.425 114.554 0.019 0.000 2.720 226 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 226 T C 1.825 176.566 174.700 0.069 0.000 1.037 226 T CA 1.547 63.671 62.100 0.041 0.000 1.144 226 T CB -0.460 68.444 68.868 0.060 0.000 0.864 226 T HN 0.351 nan 8.240 nan 0.000 0.444 227 L N 0.404 121.689 121.223 0.103 0.000 1.970 227 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 227 L C 2.805 179.759 176.870 0.140 0.000 1.071 227 L CA 1.593 56.552 54.840 0.199 0.000 0.751 227 L CB -0.477 41.770 42.059 0.313 0.000 0.889 227 L HN 0.185 nan 8.230 nan 0.000 0.432 228 K N -0.403 119.922 120.400 -0.124 0.000 2.032 228 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 228 K C 2.292 178.786 176.600 -0.176 0.000 1.048 228 K CA 1.579 57.570 56.287 -0.493 0.000 0.927 228 K CB -0.193 31.965 32.500 -0.570 0.000 0.712 228 K HN 0.179 nan 8.250 nan 0.000 0.441 229 R N 1.054 121.500 120.500 -0.089 0.000 2.070 229 R HA -0.153 4.187 4.340 -0.001 0.000 0.233 229 R C 1.969 178.267 176.300 -0.002 0.000 1.137 229 R CA 1.526 57.598 56.100 -0.047 0.000 0.945 229 R CB 0.023 30.302 30.300 -0.035 0.000 0.845 229 R HN 0.085 nan 8.270 nan 0.000 0.430 230 E N 0.086 120.314 120.200 0.047 0.000 2.077 230 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 230 E C 1.677 178.334 176.600 0.095 0.000 0.989 230 E CA 1.045 57.487 56.400 0.069 0.000 0.800 230 E CB -0.397 29.368 29.700 0.110 0.000 0.746 230 E HN 0.315 nan 8.360 nan 0.000 0.452 231 F N 1.195 121.160 119.950 0.025 0.000 2.051 231 F HA -0.078 4.448 4.527 -0.001 0.000 0.296 231 F C 2.263 178.060 175.800 -0.006 0.000 1.122 231 F CA 1.968 59.995 58.000 0.045 0.000 1.201 231 F CB -0.780 38.302 39.000 0.137 0.000 0.978 231 F HN 0.029 nan 8.300 nan 0.000 0.472 232 G N -0.180 108.585 108.800 -0.058 0.000 2.459 232 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 232 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 232 G C 1.536 176.331 174.900 -0.175 0.000 1.183 232 G CA 1.004 46.011 45.100 -0.155 0.000 0.776 232 G HN 0.486 nan 8.290 nan 0.000 0.552 233 E N 0.197 120.329 120.200 -0.114 0.000 2.077 233 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 233 E C 2.350 178.877 176.600 -0.121 0.000 0.989 233 E CA 1.077 57.417 56.400 -0.099 0.000 0.800 233 E CB 0.008 29.668 29.700 -0.066 0.000 0.746 233 E HN 0.363 nan 8.360 nan 0.000 0.452 234 E N -0.371 119.747 120.200 -0.137 0.000 2.364 234 E HA 0.089 4.438 4.350 -0.001 0.000 0.196 234 E C 1.523 178.006 176.600 -0.196 0.000 0.990 234 E CA 0.529 56.848 56.400 -0.135 0.000 0.886 234 E CB 0.451 30.100 29.700 -0.085 0.000 0.866 234 E HN 0.187 nan 8.360 nan 0.000 0.493 235 A N 0.254 122.867 122.820 -0.345 0.000 2.063 235 A HA 0.197 4.517 4.320 -0.001 0.000 0.211 235 A C 1.924 179.263 177.584 -0.409 0.000 1.177 235 A CA 0.246 52.012 52.037 -0.452 0.000 0.759 235 A CB 0.054 18.549 19.000 -0.843 0.000 0.857 235 A HN 0.129 nan 8.150 nan 0.000 0.468 236 L N -1.816 119.177 121.223 -0.382 0.000 2.672 236 L HA 0.214 4.553 4.340 -0.001 0.000 0.236 236 L C 0.587 177.371 176.870 -0.143 0.000 1.092 236 L CA 0.225 54.925 54.840 -0.233 0.000 0.887 236 L CB 0.142 42.075 42.059 -0.210 0.000 1.168 236 L HN 0.400 nan 8.230 nan 0.000 0.502 237 N N 0.827 119.440 118.700 -0.145 0.000 2.756 237 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 237 N C 1.145 176.608 175.510 -0.078 0.000 1.062 237 N CA 0.707 53.697 53.050 -0.099 0.000 0.696 237 N CB -0.852 37.588 38.487 -0.079 0.000 0.946 237 N HN 0.467 nan 8.380 nan 0.000 0.548 238 S N -1.019 114.630 115.700 -0.084 0.000 2.419 238 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 238 S C 1.983 176.553 174.600 -0.051 0.000 1.019 238 S CA 1.049 59.211 58.200 -0.063 0.000 0.982 238 S CB -0.237 62.923 63.200 -0.067 0.000 0.789 238 S HN 0.470 nan 8.310 nan 0.000 0.490 239 L N 0.412 121.603 121.223 -0.053 0.000 2.265 239 L HA -0.025 4.315 4.340 -0.001 0.000 0.215 239 L C 1.493 178.340 176.870 -0.037 0.000 1.117 239 L CA 1.115 55.929 54.840 -0.044 0.000 0.782 239 L CB -0.427 41.605 42.059 -0.044 0.000 0.914 239 L HN 0.477 nan 8.230 nan 0.000 0.441 240 Q N -0.669 119.107 119.800 -0.039 0.000 2.215 240 Q HA 0.225 4.565 4.340 -0.001 0.000 0.337 240 Q C -0.697 175.286 176.000 -0.029 0.000 0.887 240 Q CA -0.210 55.574 55.803 -0.032 0.000 1.134 240 Q CB 0.946 29.664 28.738 -0.033 0.000 1.303 240 Q HN 0.018 nan 8.270 nan 0.000 0.421 241 K N 1.197 121.581 120.400 -0.028 0.000 2.207 241 K HA 0.325 4.644 4.320 -0.001 0.000 0.255 241 K C -0.212 176.378 176.600 -0.017 0.000 0.941 241 K CA -0.639 55.635 56.287 -0.023 0.000 0.825 241 K CB 1.709 34.194 32.500 -0.025 0.000 1.119 241 K HN 0.013 nan 8.250 nan 0.000 0.430 242 T N 2.458 117.005 114.554 -0.012 0.000 2.466 242 T HA -0.061 4.289 4.350 -0.001 0.000 0.234 242 T C 0.397 175.091 174.700 -0.011 0.000 1.069 242 T CA 0.660 62.754 62.100 -0.010 0.000 1.271 242 T CB -0.377 68.487 68.868 -0.005 0.000 1.048 242 T HN 0.424 nan 8.240 nan 0.000 0.487 243 S N 2.818 118.510 115.700 -0.012 0.000 2.549 243 S HA 0.244 4.713 4.470 -0.001 0.000 0.278 243 S C 1.773 176.366 174.600 -0.011 0.000 1.344 243 S CA 0.077 58.269 58.200 -0.013 0.000 1.025 243 S CB -0.001 63.191 63.200 -0.013 0.000 0.851 243 S HN 1.216 nan 8.310 nan 0.000 0.530 244 A N 0.729 123.542 122.820 -0.012 0.000 2.624 244 A HA -0.313 4.006 4.320 -0.001 0.000 0.235 244 A C 1.598 179.179 177.584 -0.006 0.000 0.588 244 A CA 1.704 53.735 52.037 -0.009 0.000 1.172 244 A CB -2.215 16.781 19.000 -0.006 0.000 1.370 244 A HN 0.892 nan 8.150 nan 0.000 0.695 245 E N 0.094 120.291 120.200 -0.005 0.000 2.338 245 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 245 E C 1.825 178.423 176.600 -0.002 0.000 1.007 245 E CA 1.219 57.619 56.400 -0.001 0.000 0.849 245 E CB -0.113 29.587 29.700 -0.001 0.000 0.774 245 E HN 0.648 nan 8.360 nan 0.000 0.506 246 K N 1.368 121.762 120.400 -0.010 0.000 2.288 246 K HA -0.106 4.213 4.320 -0.001 0.000 0.201 246 K C 1.705 178.296 176.600 -0.015 0.000 1.048 246 K CA 0.553 56.830 56.287 -0.016 0.000 0.956 246 K CB 0.008 32.494 32.500 -0.024 0.000 0.746 246 K HN 0.145 nan 8.250 nan 0.000 0.461 247 R N 0.858 121.351 120.500 -0.011 0.000 2.070 247 R HA -0.105 4.234 4.340 -0.001 0.000 0.233 247 R C 2.333 178.634 176.300 0.002 0.000 1.137 247 R CA 1.962 58.055 56.100 -0.012 0.000 0.945 247 R CB -0.280 30.015 30.300 -0.009 0.000 0.845 247 R HN 0.352 nan 8.270 nan 0.000 0.430 248 E N 0.710 120.918 120.200 0.012 0.000 2.070 248 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 248 E C 2.068 178.691 176.600 0.039 0.000 1.004 248 E CA 1.379 57.796 56.400 0.028 0.000 0.805 248 E CB -0.276 29.441 29.700 0.029 0.000 0.744 248 E HN 0.370 nan 8.360 nan 0.000 0.451 249 I N 1.321 121.907 120.570 0.028 0.000 2.264 249 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 249 I C 2.253 178.387 176.117 0.029 0.000 1.111 249 I CA 0.943 62.264 61.300 0.036 0.000 1.382 249 I CB -0.233 37.773 38.000 0.012 0.000 1.060 249 I HN 0.052 nan 8.210 nan 0.000 0.418 250 E N 0.682 120.885 120.200 0.005 0.000 2.158 250 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 250 E C 1.981 178.606 176.600 0.042 0.000 0.982 250 E CA 0.874 57.266 56.400 -0.013 0.000 0.823 250 E CB -0.115 29.558 29.700 -0.046 0.000 0.766 250 E HN 0.555 nan 8.360 nan 0.000 0.468 251 E N 1.006 121.240 120.200 0.057 0.000 2.028 251 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 251 E C 2.079 178.766 176.600 0.145 0.000 0.988 251 E CA 0.977 57.441 56.400 0.108 0.000 0.799 251 E CB 0.047 29.791 29.700 0.074 0.000 0.755 251 E HN 0.132 nan 8.360 nan 0.000 0.447 252 K N 0.661 121.127 120.400 0.110 0.000 2.002 252 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 252 K C 2.263 178.951 176.600 0.146 0.000 1.048 252 K CA 1.074 57.432 56.287 0.119 0.000 0.930 252 K CB -0.249 32.322 32.500 0.118 0.000 0.714 252 K HN 0.108 nan 8.250 nan 0.000 0.438 253 L N 0.412 121.719 121.223 0.139 0.000 2.191 253 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 253 L C 2.638 179.593 176.870 0.142 0.000 1.103 253 L CA 1.146 56.069 54.840 0.139 0.000 0.769 253 L CB -0.596 41.424 42.059 -0.065 0.000 0.908 253 L HN 0.329 nan 8.230 nan 0.000 0.438 254 H N 0.719 119.798 119.070 0.014 0.000 2.299 254 H HA -0.204 4.352 4.556 -0.001 0.000 0.302 254 H C 2.290 177.671 175.328 0.088 0.000 1.078 254 H CA 1.993 58.055 56.048 0.022 0.000 1.323 254 H CB 0.083 29.848 29.762 0.005 0.000 1.381 254 H HN 0.067 nan 8.280 nan 0.000 0.498 255 K N -0.598 119.781 120.400 -0.035 0.000 2.097 255 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 255 K C 2.175 178.779 176.600 0.006 0.000 1.049 255 K CA 1.165 57.402 56.287 -0.084 0.000 0.933 255 K CB -0.204 32.300 32.500 0.007 0.000 0.717 255 K HN 0.259 nan 8.250 nan 0.000 0.442 256 L N 0.122 121.404 121.223 0.098 0.000 2.005 256 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 256 L C 1.567 178.512 176.870 0.125 0.000 1.072 256 L CA 1.732 56.642 54.840 0.117 0.000 0.744 256 L CB -0.459 41.694 42.059 0.157 0.000 0.895 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 F N -0.526 119.342 119.950 -0.136 0.000 2.771 257 F HA -0.003 4.523 4.527 -0.001 0.000 0.299 257 F C 2.467 178.275 175.800 0.013 0.000 1.177 257 F CA 0.775 58.654 58.000 -0.202 0.000 1.450 257 F CB -0.869 37.858 39.000 -0.454 0.000 1.114 257 F HN 0.331 nan 8.300 nan 0.000 0.587 258 S N -2.053 113.712 115.700 0.110 0.000 2.483 258 S HA 0.010 4.479 4.470 -0.001 0.000 0.221 258 S C 1.168 175.821 174.600 0.088 0.000 1.030 258 S CA -0.270 57.946 58.200 0.027 0.000 0.925 258 S CB -0.181 62.886 63.200 -0.222 0.000 0.795 258 S HN 0.284 nan 8.310 nan 0.000 0.511 259 Q N 2.046 121.906 119.800 0.101 0.000 2.584 259 Q HA 0.060 4.399 4.340 -0.001 0.000 0.235 259 Q C -0.961 175.134 176.000 0.159 0.000 1.079 259 Q CA 0.443 56.305 55.803 0.099 0.000 0.977 259 Q CB 0.197 28.985 28.738 0.084 0.000 1.293 259 Q HN 0.357 nan 8.270 nan 0.000 0.553 260 D N 2.279 122.734 120.400 0.091 0.000 2.383 260 D HA 0.082 4.721 4.640 -0.001 0.000 0.252 260 D C 0.274 176.566 176.300 -0.013 0.000 1.166 260 D CA 0.202 54.222 54.000 0.032 0.000 0.879 260 D CB 0.414 41.186 40.800 -0.046 0.000 1.164 260 D HN 0.445 nan 8.370 nan 0.000 0.462 261 H N 0.695 119.659 119.070 -0.176 0.000 2.850 261 H HA 0.658 5.213 4.556 -0.001 0.000 0.297 261 H C -0.531 174.618 175.328 -0.298 0.000 1.508 261 H CA -0.987 54.827 56.048 -0.390 0.000 1.513 261 H CB 1.048 30.294 29.762 -0.861 0.000 1.803 261 H HN 0.211 nan 8.280 nan 0.000 0.830 262 L N 1.154 122.184 121.223 -0.321 0.000 2.438 262 L HA 0.250 4.589 4.340 -0.001 0.000 0.270 262 L C -0.638 176.108 176.870 -0.207 0.000 0.972 262 L CA -1.177 53.501 54.840 -0.270 0.000 0.831 262 L CB 2.615 44.548 42.059 -0.211 0.000 1.273 262 L HN 0.297 nan 8.230 nan 0.000 0.405 263 V N 4.608 124.422 119.914 -0.166 0.000 2.508 263 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 263 V C 1.048 177.060 176.094 -0.136 0.000 1.041 263 V CA -0.016 62.207 62.300 -0.128 0.000 1.016 263 V CB 1.402 33.165 31.823 -0.099 0.000 0.984 263 V HN 0.595 nan 8.190 nan 0.000 0.478 264 I N 4.162 124.641 120.570 -0.152 0.000 2.628 264 I HA 0.171 4.340 4.170 -0.001 0.000 0.255 264 I C 0.223 176.297 176.117 -0.071 0.000 1.119 264 I CA 1.220 62.441 61.300 -0.131 0.000 1.448 264 I CB -0.159 37.741 38.000 -0.167 0.000 1.133 264 I HN 0.673 nan 8.210 nan 0.000 0.438 265 Y N 0.952 121.070 120.300 -0.304 0.000 2.521 265 Y HA 0.482 5.031 4.550 -0.001 0.000 0.332 265 Y C -1.258 174.515 175.900 -0.211 0.000 1.121 265 Y CA -1.305 56.631 58.100 -0.273 0.000 1.037 265 Y CB 1.346 39.531 38.460 -0.458 0.000 1.330 265 Y HN -0.130 nan 8.280 nan 0.000 0.452 266 K N 3.969 123.756 120.400 -1.020 0.000 2.468 266 K HA 0.785 5.104 4.320 -0.001 0.000 0.252 266 K C -0.567 175.626 176.600 -0.678 0.000 0.932 266 K CA -0.419 55.512 56.287 -0.593 0.000 0.794 266 K CB 2.305 34.640 32.500 -0.275 0.000 1.241 266 K HN 1.092 nan 8.250 nan 0.000 0.428 267 G N 1.232 109.923 108.800 -0.182 0.000 2.318 267 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.367 267 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.367 267 G C -1.668 173.469 174.900 0.395 0.000 1.260 267 G CA -1.068 44.094 45.100 0.102 0.000 1.055 267 G HN 0.471 nan 8.290 nan 0.000 0.484 268 Y N -0.013 120.477 120.300 0.316 0.000 2.904 268 Y HA 0.335 4.885 4.550 -0.001 0.000 0.336 268 Y C 0.704 176.845 175.900 0.401 0.000 1.263 268 Y CA 1.034 59.334 58.100 0.334 0.000 1.547 268 Y CB 0.458 39.014 38.460 0.160 0.000 1.272 268 Y HN 0.502 nan 8.280 nan 0.000 0.596 269 V N 6.750 126.517 119.914 -0.244 0.000 2.444 269 V HA 0.100 4.220 4.120 -0.001 0.000 0.294 269 V C -0.672 175.138 176.094 -0.474 0.000 1.022 269 V CA -1.158 61.048 62.300 -0.156 0.000 0.850 269 V CB 1.591 33.427 31.823 0.021 0.000 0.992 269 V HN 0.713 nan 8.190 nan 0.000 0.426 270 D N 4.246 124.542 120.400 -0.173 0.000 2.356 270 D HA 0.066 4.705 4.640 -0.001 0.000 0.272 270 D C -0.425 175.814 176.300 -0.101 0.000 1.337 270 D CA 0.681 54.668 54.000 -0.022 0.000 0.970 270 D CB 0.292 41.166 40.800 0.124 0.000 1.092 270 D HN 0.591 nan 8.370 nan 0.000 0.516 271 D N 3.752 124.087 120.400 -0.107 0.000 2.738 271 D HA 0.197 4.836 4.640 -0.001 0.000 0.237 271 D C -1.956 174.305 176.300 -0.064 0.000 1.123 271 D CA -1.845 52.096 54.000 -0.097 0.000 0.856 271 D CB 2.667 43.413 40.800 -0.091 0.000 1.552 271 D HN 0.130 nan 8.370 nan 0.000 0.480 272 P HA -0.050 nan 4.420 nan 0.000 0.228 272 P C 0.808 177.978 177.300 -0.216 0.000 1.151 272 P CA 0.531 63.550 63.100 -0.135 0.000 0.770 272 P CB 0.430 32.037 31.700 -0.155 0.000 0.786 273 R N -1.110 119.313 120.500 -0.128 0.000 2.297 273 R HA 0.099 4.439 4.340 -0.001 0.000 0.197 273 R C 0.491 176.949 176.300 0.263 0.000 0.943 273 R CA -0.165 55.910 56.100 -0.043 0.000 1.038 273 R CB -0.246 30.072 30.300 0.030 0.000 0.957 273 R HN 0.213 nan 8.270 nan 0.000 0.484 274 N N 1.336 120.157 118.700 0.202 0.000 2.479 274 N HA 0.009 4.748 4.740 -0.001 0.000 0.257 274 N C 0.349 176.074 175.510 0.358 0.000 1.232 274 N CA 0.508 53.738 53.050 0.299 0.000 0.920 274 N CB 1.074 39.739 38.487 0.298 0.000 1.105 274 N HN 0.101 nan 8.380 nan 0.000 0.444 275 T N -2.955 111.824 114.554 0.375 0.000 2.742 275 T HA 0.342 4.691 4.350 -0.001 0.000 0.282 275 T C 0.293 175.249 174.700 0.427 0.000 1.025 275 T CA -0.646 61.656 62.100 0.336 0.000 1.020 275 T CB 0.946 69.953 68.868 0.231 0.000 1.317 275 T HN 0.104 nan 8.240 nan 0.000 0.538 276 D N 0.370 121.027 120.400 0.427 0.000 2.269 276 D HA 0.044 4.683 4.640 -0.001 0.000 0.208 276 D C 1.166 177.786 176.300 0.533 0.000 0.963 276 D CA 0.862 55.204 54.000 0.569 0.000 0.864 276 D CB -0.036 41.138 40.800 0.623 0.000 0.936 276 D HN 0.471 nan 8.370 nan 0.000 0.505 277 N N -0.538 118.442 118.700 0.466 0.000 2.181 277 N HA 0.266 5.005 4.740 -0.001 0.000 0.207 277 N C -0.196 175.555 175.510 0.403 0.000 1.182 277 N CA 0.091 53.422 53.050 0.469 0.000 0.893 277 N CB 1.660 40.470 38.487 0.538 0.000 1.032 277 N HN -0.012 nan 8.380 nan 0.000 0.513 278 A N 0.505 123.538 122.820 0.355 0.000 2.517 278 A HA 0.660 4.979 4.320 -0.001 0.000 0.297 278 A C -1.829 175.903 177.584 0.247 0.000 1.050 278 A CA -0.791 51.252 52.037 0.011 0.000 0.694 278 A CB 0.944 19.867 19.000 -0.128 0.000 1.277 278 A HN 0.273 nan 8.150 nan 0.000 0.400 282 T N 0.435 115.170 114.554 0.302 0.000 2.865 282 T HA 0.470 4.819 4.350 -0.001 0.000 0.294 282 T C -1.744 173.049 174.700 0.156 0.000 1.119 282 T CA -0.489 61.764 62.100 0.256 0.000 1.007 282 T CB 1.794 70.840 68.868 0.297 0.000 1.225 282 T HN 0.477 nan 8.240 nan 0.000 0.515 283 E N 1.045 121.292 120.200 0.078 0.000 2.325 283 E HA 0.632 4.981 4.350 -0.001 0.000 0.248 283 E C -1.201 175.366 176.600 -0.056 0.000 0.912 283 E CA -0.715 55.674 56.400 -0.018 0.000 0.782 283 E CB 0.944 30.645 29.700 0.001 0.000 1.264 283 E HN 0.721 nan 8.360 nan 0.000 0.417 284 A N 3.754 126.464 122.820 -0.183 0.000 2.260 284 A HA 0.587 4.906 4.320 -0.001 0.000 0.308 284 A C -0.717 176.758 177.584 -0.181 0.000 1.254 284 A CA -0.458 51.430 52.037 -0.249 0.000 0.874 284 A CB 0.788 19.398 19.000 -0.649 0.000 1.153 284 A HN 0.376 nan 8.150 nan 0.000 0.527 285 V N 3.251 123.098 119.914 -0.112 0.000 2.735 285 V HA 0.401 4.520 4.120 -0.001 0.000 0.310 285 V C -0.022 175.931 176.094 -0.236 0.000 1.061 285 V CA -0.927 61.270 62.300 -0.171 0.000 0.913 285 V CB 2.029 33.768 31.823 -0.140 0.000 1.005 285 V HN 0.961 nan 8.190 nan 0.000 0.428 286 N N 2.479 120.971 118.700 -0.346 0.000 2.446 286 N HA 0.429 5.168 4.740 -0.001 0.000 0.265 286 N C -1.844 173.388 175.510 -0.462 0.000 0.975 286 N CA -0.418 52.458 53.050 -0.289 0.000 0.928 286 N CB 1.073 39.444 38.487 -0.193 0.000 1.160 286 N HN 0.629 nan 8.380 nan 0.000 0.495 287 Y N 2.157 122.318 120.300 -0.231 0.000 2.353 287 Y HA 0.217 4.766 4.550 -0.001 0.000 0.340 287 Y C 0.046 175.872 175.900 -0.123 0.000 0.972 287 Y CA -0.735 57.197 58.100 -0.280 0.000 1.157 287 Y CB 0.650 38.684 38.460 -0.711 0.000 1.157 287 Y HN 0.591 nan 8.280 nan 0.000 0.495 288 H N 2.009 121.047 119.070 -0.054 0.000 2.469 288 H HA 0.319 4.875 4.556 -0.001 0.000 0.342 288 H C -1.327 173.991 175.328 -0.017 0.000 1.115 288 H CA -1.052 54.961 56.048 -0.059 0.000 1.204 288 H CB 1.335 31.037 29.762 -0.099 0.000 1.492 288 H HN 0.541 nan 8.280 nan 0.000 0.499 289 D N 3.738 123.839 120.400 -0.499 0.000 2.485 289 D HA 0.050 4.689 4.640 -0.001 0.000 0.229 289 D C 0.921 176.884 176.300 -0.561 0.000 1.101 289 D CA -0.313 53.473 54.000 -0.356 0.000 0.906 289 D CB 0.766 41.477 40.800 -0.150 0.000 1.019 289 D HN 0.756 nan 8.370 nan 0.000 0.516 290 E N 1.693 121.654 120.200 -0.398 0.000 2.085 290 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 290 E C 1.640 178.295 176.600 0.092 0.000 0.994 290 E CA 2.245 58.609 56.400 -0.059 0.000 0.801 290 E CB 0.034 29.838 29.700 0.174 0.000 0.743 290 E HN 0.501 nan 8.360 nan 0.000 0.453 291 T N -4.333 110.234 114.554 0.023 0.000 3.035 291 T HA 0.250 4.599 4.350 -0.001 0.000 0.259 291 T C 1.701 176.403 174.700 0.003 0.000 1.078 291 T CA 0.851 62.969 62.100 0.030 0.000 1.132 291 T CB 0.096 68.975 68.868 0.017 0.000 0.900 291 T HN 0.398 nan 8.240 nan 0.000 0.480 292 G N 1.222 110.001 108.800 -0.035 0.000 2.194 292 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 292 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 292 G C 0.714 175.596 174.900 -0.030 0.000 0.987 292 G CA 0.396 45.460 45.100 -0.060 0.000 0.635 292 G HN 0.556 nan 8.290 nan 0.000 0.520 293 E N 0.133 120.327 120.200 -0.008 0.000 2.085 293 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 293 E C 1.690 178.306 176.600 0.027 0.000 0.994 293 E CA 0.969 57.374 56.400 0.009 0.000 0.801 293 E CB 0.023 29.732 29.700 0.014 0.000 0.743 293 E HN 0.739 nan 8.360 nan 0.000 0.453 297 N N 1.119 119.859 118.700 0.068 0.000 2.558 297 N HA 0.265 5.004 4.740 -0.001 0.000 0.281 297 N C -0.448 175.117 175.510 0.092 0.000 1.219 297 N CA 0.082 53.174 53.050 0.070 0.000 0.942 297 N CB 1.080 39.597 38.487 0.051 0.000 1.241 297 N HN 0.199 nan 8.380 nan 0.000 0.511 301 E N 1.942 122.092 120.200 -0.083 0.000 2.278 301 E HA 0.685 5.034 4.350 -0.001 0.000 0.272 301 E C -0.733 175.811 176.600 -0.092 0.000 0.890 301 E CA -0.547 55.814 56.400 -0.065 0.000 0.770 301 E CB 2.235 31.905 29.700 -0.050 0.000 1.212 301 E HN 0.696 nan 8.360 nan 0.000 0.415 302 A N 3.054 125.829 122.820 -0.074 0.000 2.511 302 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 302 A C 0.663 178.194 177.584 -0.088 0.000 1.069 302 A CA 0.587 52.572 52.037 -0.086 0.000 0.763 302 A CB 0.417 19.373 19.000 -0.073 0.000 1.001 302 A HN 0.659 nan 8.150 nan 0.000 0.498 303 G N 0.534 109.274 108.800 -0.100 0.000 2.621 303 G HA2 0.333 4.292 3.960 -0.001 0.000 0.271 303 G HA3 0.333 4.292 3.960 -0.001 0.000 0.271 303 G C 0.695 175.548 174.900 -0.079 0.000 1.236 303 G CA 0.438 45.484 45.100 -0.089 0.000 0.958 303 G HN 0.852 nan 8.290 nan 0.000 0.512 304 D N -1.071 119.287 120.400 -0.070 0.000 2.348 304 D HA -0.078 4.561 4.640 -0.001 0.000 0.216 304 D C 0.746 177.000 176.300 -0.076 0.000 0.970 304 D CA 0.734 54.694 54.000 -0.066 0.000 0.889 304 D CB 0.019 40.786 40.800 -0.055 0.000 0.912 304 D HN 0.218 nan 8.370 nan 0.000 0.524 305 D N 0.196 120.546 120.400 -0.083 0.000 2.339 305 D HA 0.231 4.870 4.640 -0.001 0.000 0.217 305 D C 0.288 176.519 176.300 -0.116 0.000 1.050 305 D CA 0.171 54.115 54.000 -0.094 0.000 0.856 305 D CB 0.665 41.411 40.800 -0.089 0.000 0.922 305 D HN 0.305 nan 8.370 nan 0.000 0.518 306 A N -0.334 122.416 122.820 -0.116 0.000 2.365 306 A HA 0.616 4.936 4.320 -0.001 0.000 0.318 306 A C 1.269 178.767 177.584 -0.144 0.000 1.091 306 A CA -0.360 51.590 52.037 -0.145 0.000 0.763 306 A CB 1.784 20.705 19.000 -0.132 0.000 1.248 306 A HN 0.058 nan 8.150 nan 0.000 0.442 307 G N 0.738 109.425 108.800 -0.188 0.000 2.453 307 G HA2 0.231 4.190 3.960 -0.001 0.000 0.215 307 G HA3 0.231 4.190 3.960 -0.001 0.000 0.215 307 G C 0.584 175.399 174.900 -0.142 0.000 1.147 307 G CA 0.588 45.590 45.100 -0.163 0.000 0.802 307 G HN 0.654 nan 8.290 nan 0.000 0.535 308 K N -1.703 118.582 120.400 -0.192 0.000 2.522 308 K HA 0.659 4.978 4.320 -0.001 0.000 0.275 308 K C -1.991 174.600 176.600 -0.015 0.000 1.006 308 K CA -0.758 55.483 56.287 -0.076 0.000 0.890 308 K CB 3.115 35.613 32.500 -0.004 0.000 1.475 308 K HN -0.044 nan 8.250 nan 0.000 0.441 309 V N 1.311 121.299 119.914 0.123 0.000 2.969 309 V HA 0.693 4.813 4.120 -0.001 0.000 0.304 309 V C -2.153 174.003 176.094 0.102 0.000 1.192 309 V CA -0.316 62.053 62.300 0.115 0.000 0.962 309 V CB 1.957 33.753 31.823 -0.044 0.000 1.045 309 V HN 0.883 nan 8.190 nan 0.000 0.428 310 K N 3.596 123.997 120.400 0.001 0.000 2.736 310 K HA 0.333 4.652 4.320 -0.001 0.000 0.290 310 K C -2.100 174.358 176.600 -0.237 0.000 1.033 310 K CA -0.966 55.270 56.287 -0.085 0.000 0.852 310 K CB 0.630 33.108 32.500 -0.037 0.000 1.494 310 K HN 0.498 nan 8.250 nan 0.000 0.378 311 W N 1.704 122.940 121.300 -0.106 0.000 2.287 311 W HA 0.461 5.121 4.660 -0.001 0.000 0.313 311 W C -0.105 176.273 176.519 -0.235 0.000 1.267 311 W CA -0.346 56.914 57.345 -0.142 0.000 1.201 311 W CB 1.637 31.065 29.460 -0.053 0.000 1.196 311 W HN 0.329 nan 8.180 nan 0.000 0.536 312 V N 5.277 125.102 119.914 -0.148 0.000 2.495 312 V HA 0.313 4.432 4.120 -0.001 0.000 0.298 312 V C -0.543 175.554 176.094 0.005 0.000 1.031 312 V CA -0.851 61.322 62.300 -0.212 0.000 0.871 312 V CB 1.160 32.700 31.823 -0.470 0.000 0.988 312 V HN 0.375 nan 8.190 nan 0.000 0.432 313 D N 5.873 126.303 120.400 0.050 0.000 2.425 313 D HA 0.302 4.941 4.640 -0.001 0.000 0.247 313 D C 0.168 176.587 176.300 0.199 0.000 1.147 313 D CA 0.603 54.687 54.000 0.139 0.000 0.879 313 D CB 0.925 41.788 40.800 0.105 0.000 1.179 313 D HN 0.506 nan 8.370 nan 0.000 0.456 314 I N 2.858 123.600 120.570 0.288 0.000 2.395 314 I HA 0.196 4.366 4.170 -0.001 0.000 0.289 314 I C 0.277 176.537 176.117 0.239 0.000 1.023 314 I CA -0.303 61.195 61.300 0.330 0.000 1.350 314 I CB 0.488 38.726 38.000 0.397 0.000 1.409 314 I HN 0.453 nan 8.210 nan 0.000 0.507 315 N N 2.513 121.232 118.700 0.033 0.000 3.322 315 N HA 0.049 4.788 4.740 -0.001 0.000 0.233 315 N C -0.442 174.457 175.510 -1.018 0.000 1.399 315 N CA -0.838 51.978 53.050 -0.391 0.000 0.894 315 N CB 0.398 38.795 38.487 -0.150 0.000 1.440 315 N HN 0.456 nan 8.380 nan 0.000 0.503 316 D N -0.667 118.751 120.400 -1.637 0.000 2.392 316 D HA -0.075 4.564 4.640 -0.001 0.000 0.228 316 D C 0.335 176.300 176.300 -0.558 0.000 1.003 316 D CA 0.810 53.931 54.000 -1.464 0.000 0.917 316 D CB 0.029 40.080 40.800 -1.249 0.000 0.890 316 D HN 0.437 nan 8.370 nan 0.000 0.532 317 K N -0.032 120.140 120.400 -0.380 0.000 2.367 317 K HA 0.202 4.521 4.320 -0.001 0.000 0.194 317 K C 0.879 177.423 176.600 -0.093 0.000 1.027 317 K CA -0.298 55.885 56.287 -0.175 0.000 1.075 317 K CB 0.448 32.878 32.500 -0.117 0.000 0.845 317 K HN 0.295 nan 8.250 nan 0.000 0.529 318 L N 2.107 123.277 121.223 -0.088 0.000 2.514 318 L HA -0.044 4.295 4.340 -0.001 0.000 0.280 318 L C 0.198 177.105 176.870 0.062 0.000 1.223 318 L CA 0.740 55.596 54.840 0.026 0.000 0.864 318 L CB 0.171 42.299 42.059 0.115 0.000 1.118 318 L HN -0.093 nan 8.230 nan 0.000 0.494 319 K N 5.706 126.163 120.400 0.096 0.000 2.483 319 K HA 0.627 4.946 4.320 -0.001 0.000 0.256 319 K C -1.139 175.568 176.600 0.179 0.000 0.961 319 K CA -0.453 55.900 56.287 0.109 0.000 0.873 319 K CB 1.713 34.270 32.500 0.095 0.000 1.107 319 K HN 0.404 nan 8.250 nan 0.000 0.432 320 L N 1.684 123.008 121.223 0.168 0.000 2.283 320 L HA 0.474 4.813 4.340 -0.001 0.000 0.259 320 L C -0.341 176.610 176.870 0.134 0.000 1.027 320 L CA -1.540 53.438 54.840 0.230 0.000 0.828 320 L CB 0.849 43.087 42.059 0.299 0.000 1.380 320 L HN 0.467 nan 8.230 nan 0.000 0.425 321 Y N 1.759 122.044 120.300 -0.025 0.000 2.578 321 Y HA 0.316 4.866 4.550 -0.001 0.000 0.339 321 Y C 0.885 176.551 175.900 -0.389 0.000 1.231 321 Y CA 0.576 58.560 58.100 -0.195 0.000 1.461 321 Y CB 0.511 38.833 38.460 -0.231 0.000 1.323 321 Y HN 0.864 nan 8.280 nan 0.000 0.590 322 A N 2.858 125.136 122.820 -0.902 0.000 5.318 322 A HA -0.351 3.968 4.320 -0.001 0.000 0.329 322 A C 1.296 178.561 177.584 -0.533 0.000 1.789 322 A CA 2.321 53.822 52.037 -0.894 0.000 0.711 322 A CB -2.192 16.003 19.000 -1.342 0.000 1.398 322 A HN 1.129 nan 8.150 nan 0.000 0.392 323 S N -0.545 114.825 115.700 -0.550 0.000 2.601 323 S HA 0.293 4.763 4.470 -0.001 0.000 0.244 323 S C 0.911 175.023 174.600 -0.812 0.000 1.001 323 S CA 0.598 58.451 58.200 -0.579 0.000 0.984 323 S CB -0.321 62.511 63.200 -0.612 0.000 0.842 323 S HN 0.617 nan 8.310 nan 0.000 0.474 324 H N 1.487 120.184 119.070 -0.622 0.000 2.422 324 H HA -0.094 4.461 4.556 -0.001 0.000 0.298 324 H C 2.504 177.665 175.328 -0.279 0.000 1.098 324 H CA 1.335 57.123 56.048 -0.434 0.000 1.315 324 H CB 0.137 29.885 29.762 -0.024 0.000 1.382 324 H HN 0.530 nan 8.280 nan 0.000 0.523 325 S N 0.822 116.488 115.700 -0.057 0.000 2.423 325 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 325 S C 1.896 176.494 174.600 -0.002 0.000 1.014 325 S CA 0.897 59.122 58.200 0.042 0.000 0.965 325 S CB -0.075 63.183 63.200 0.096 0.000 0.785 325 S HN 0.471 nan 8.310 nan 0.000 0.495 326 Q N 0.265 119.967 119.800 -0.163 0.000 2.119 326 Q HA 0.064 4.403 4.340 -0.001 0.000 0.201 326 Q C 1.848 177.853 176.000 0.009 0.000 0.972 326 Q CA 1.636 57.367 55.803 -0.120 0.000 0.847 326 Q CB -0.389 28.221 28.738 -0.213 0.000 0.903 326 Q HN 0.733 nan 8.270 nan 0.000 0.433 327 F N 0.178 120.061 119.950 -0.112 0.000 2.146 327 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 327 F C 2.078 177.768 175.800 -0.183 0.000 1.096 327 F CA -0.050 57.869 58.000 -0.136 0.000 1.275 327 F CB -0.072 38.849 39.000 -0.130 0.000 1.008 327 F HN 0.096 nan 8.300 nan 0.000 0.480 328 I N 0.887 121.456 120.570 -0.001 0.000 2.315 328 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 328 I C 2.319 178.338 176.117 -0.164 0.000 1.117 328 I CA 1.418 62.652 61.300 -0.111 0.000 1.404 328 I CB -1.267 36.682 38.000 -0.085 0.000 1.071 328 I HN 0.160 nan 8.210 nan 0.000 0.419 329 K N 1.246 121.470 120.400 -0.293 0.000 2.063 329 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 329 K C 2.242 178.482 176.600 -0.601 0.000 1.048 329 K CA 1.254 56.986 56.287 -0.925 0.000 0.928 329 K CB -0.064 31.951 32.500 -0.808 0.000 0.713 329 K HN 0.244 nan 8.250 nan 0.000 0.442 330 L N 0.460 121.503 121.223 -0.300 0.000 2.046 330 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 330 L C 2.384 179.139 176.870 -0.191 0.000 1.077 330 L CA 0.861 55.579 54.840 -0.203 0.000 0.747 330 L CB -0.430 41.577 42.059 -0.087 0.000 0.896 330 L HN 0.044 nan 8.230 nan 0.000 0.432 331 V N 0.233 120.043 119.914 -0.174 0.000 2.295 331 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 331 V C 2.797 178.798 176.094 -0.155 0.000 1.049 331 V CA 1.865 64.069 62.300 -0.160 0.000 1.024 331 V CB -0.990 30.744 31.823 -0.149 0.000 0.648 331 V HN 0.490 nan 8.190 nan 0.000 0.447 332 A N 0.115 122.840 122.820 -0.158 0.000 1.908 332 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 332 A C 2.206 179.731 177.584 -0.098 0.000 1.181 332 A CA 2.171 54.162 52.037 -0.076 0.000 0.627 332 A CB -0.512 18.480 19.000 -0.013 0.000 0.818 332 A HN 0.623 nan 8.150 nan 0.000 0.445 333 E N 0.196 120.275 120.200 -0.202 0.000 2.031 333 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 333 E C 1.888 178.432 176.600 -0.093 0.000 0.994 333 E CA 1.704 58.010 56.400 -0.157 0.000 0.800 333 E CB -0.116 29.463 29.700 -0.201 0.000 0.752 333 E HN 0.337 nan 8.360 nan 0.000 0.447 334 K N 0.140 120.475 120.400 -0.109 0.000 2.147 334 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 334 K C 1.841 178.397 176.600 -0.073 0.000 1.049 334 K CA 0.903 57.134 56.287 -0.093 0.000 0.936 334 K CB -0.074 32.355 32.500 -0.119 0.000 0.722 334 K HN 0.116 nan 8.250 nan 0.000 0.446 335 R N 0.940 121.393 120.500 -0.077 0.000 2.317 335 R HA -0.017 4.322 4.340 -0.001 0.000 0.208 335 R C -0.231 176.183 176.300 0.191 0.000 0.914 335 R CA 0.059 56.142 56.100 -0.029 0.000 1.060 335 R CB -0.529 29.631 30.300 -0.233 0.000 1.015 335 R HN 0.188 nan 8.270 nan 0.000 0.498 336 D N -0.072 120.402 120.400 0.122 0.000 2.723 336 D HA -0.173 4.466 4.640 -0.001 0.000 0.236 336 D C -0.760 175.697 176.300 0.262 0.000 1.138 336 D CA 0.852 54.938 54.000 0.143 0.000 0.676 336 D CB -0.749 40.117 40.800 0.110 0.000 1.069 336 D HN 0.380 nan 8.370 nan 0.000 0.430 337 A N 0.377 123.382 122.820 0.308 0.000 2.256 337 A HA 0.583 4.902 4.320 -0.001 0.000 0.318 337 A C 0.119 177.902 177.584 0.331 0.000 1.103 337 A CA -0.229 52.080 52.037 0.453 0.000 0.860 337 A CB 0.602 19.861 19.000 0.431 0.000 1.182 337 A HN 0.505 nan 8.150 nan 0.000 0.501 338 H N -0.472 118.773 119.070 0.290 0.000 2.897 338 H HA 0.119 4.674 4.556 -0.001 0.000 0.347 338 H C 0.352 175.846 175.328 0.277 0.000 1.068 338 H CA 1.205 57.370 56.048 0.196 0.000 1.426 338 H CB 0.306 30.148 29.762 0.133 0.000 1.410 338 H HN 0.718 nan 8.280 nan 0.000 0.597 339 W N 2.455 123.238 121.300 -0.861 0.000 5.217 339 W HA 0.151 4.810 4.660 -0.001 0.000 0.176 339 W C -0.514 175.616 176.519 -0.648 0.000 1.081 339 W CA 0.150 57.149 57.345 -0.577 0.000 1.972 339 W CB 0.362 29.677 29.460 -0.243 0.000 0.649 339 W HN 0.477 nan 8.180 nan 0.000 1.057 340 S N 3.342 118.760 115.700 -0.471 0.000 2.429 340 S HA 0.005 4.474 4.470 -0.001 0.000 0.292 340 S C 0.873 175.314 174.600 -0.265 0.000 1.183 340 S CA 0.141 58.149 58.200 -0.320 0.000 1.088 340 S CB 1.183 64.342 63.200 -0.068 0.000 1.018 340 S HN 0.143 nan 8.310 nan 0.000 0.511 341 E N 2.285 122.350 120.200 -0.225 0.000 2.016 341 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 341 E C 0.488 177.115 176.600 0.045 0.000 0.985 341 E CA 0.970 57.349 56.400 -0.036 0.000 0.802 341 E CB 0.137 29.808 29.700 -0.048 0.000 0.762 341 E HN 0.630 nan 8.360 nan 0.000 0.448 342 D N -0.101 120.299 120.400 0.001 0.000 2.391 342 D HA 0.094 4.733 4.640 -0.001 0.000 0.245 342 D C 0.136 176.455 176.300 0.033 0.000 1.069 342 D CA -0.096 53.923 54.000 0.032 0.000 0.831 342 D CB 1.268 42.079 40.800 0.017 0.000 1.204 342 D HN -0.090 nan 8.370 nan 0.000 0.503 343 S N 2.210 117.946 115.700 0.059 0.000 2.634 343 S HA 0.036 4.505 4.470 -0.001 0.000 0.221 343 S C 0.591 175.247 174.600 0.093 0.000 0.952 343 S CA -0.251 57.992 58.200 0.071 0.000 0.930 343 S CB -0.194 63.053 63.200 0.079 0.000 0.780 343 S HN 0.697 nan 8.310 nan 0.000 0.498 344 E N 0.076 120.314 120.200 0.064 0.000 2.450 344 E HA -0.316 4.033 4.350 -0.001 0.000 0.244 344 E C 1.195 177.841 176.600 0.077 0.000 1.226 344 E CA 0.319 56.744 56.400 0.041 0.000 0.720 344 E CB -1.563 28.159 29.700 0.036 0.000 1.254 344 E HN 0.810 nan 8.360 nan 0.000 0.399 345 A N 1.048 123.931 122.820 0.106 0.000 2.019 345 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 345 A C 1.802 179.431 177.584 0.075 0.000 1.164 345 A CA 1.657 53.782 52.037 0.146 0.000 0.644 345 A CB -0.137 18.922 19.000 0.098 0.000 0.805 345 A HN 0.511 nan 8.150 nan 0.000 0.449 346 D N -0.472 119.933 120.400 0.009 0.000 2.310 346 D HA -0.106 4.533 4.640 -0.001 0.000 0.212 346 D C 1.533 177.777 176.300 -0.092 0.000 0.965 346 D CA 1.148 55.134 54.000 -0.023 0.000 0.879 346 D CB -0.837 39.951 40.800 -0.020 0.000 0.921 346 D HN 0.423 nan 8.370 nan 0.000 0.510 347 C N 0.553 119.724 119.300 -0.216 0.000 2.522 347 C HA 0.067 4.526 4.460 -0.001 0.000 0.271 347 C C 1.839 176.497 174.990 -0.553 0.000 1.425 347 C CA 0.062 58.840 59.018 -0.400 0.000 1.751 347 C CB -1.129 26.284 27.740 -0.546 0.000 1.775 347 C HN 0.461 nan 8.230 nan 0.000 0.557 348 H N -0.419 118.656 119.070 0.007 0.000 2.735 348 H HA 0.309 4.864 4.556 -0.001 0.000 0.250 348 H C 1.317 176.649 175.328 0.006 0.000 0.948 348 H CA 0.649 56.701 56.048 0.007 0.000 1.137 348 H CB -0.510 29.257 29.762 0.008 0.000 1.440 348 H HN 0.350 nan 8.280 nan 0.000 0.444 349 A N 2.554 125.438 122.820 0.107 0.000 2.445 349 A HA 0.340 4.660 4.320 -0.001 0.000 0.242 349 A C 0.752 178.356 177.584 0.033 0.000 1.075 349 A CA -0.274 51.801 52.037 0.063 0.000 0.777 349 A CB 0.119 19.149 19.000 0.050 0.000 1.013 349 A HN 0.198 nan 8.150 nan 0.000 0.493 350 L N 0.000 121.240 121.223 0.028 0.000 2.949 350 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 350 L CA 0.000 54.850 54.840 0.017 0.000 0.813 350 L CB 0.000 42.069 42.059 0.016 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502