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 2i3a_1_A DATA FIRST_RESID 9 DATA SEQUENCE ATKVAVAGAS GYAGGEILRL LLGHPAYADG RLRIGALTAA TSAGSTLGEH DATA SEQUENCE HPHLTPLAHR VVEPTEAAVL GGHDAVFLAL PHGHSAVLAQ QLSPETLIID DATA SEQUENCE CGADFRLTDA AVWERFYGSS HAGSWPYGLP ELPGARDQLR GTRRIAVPGC DATA SEQUENCE YPTAALLALF PALAADLIEP AVTVVAVSGT SGAGRAATTD LLGAEVIGSA DATA SEQUENCE RAYNIAGVHR HTPEIAQGLR AVTDRDVSVS FTPVLIPASR GILATCTART DATA SEQUENCE RSPLSQLRAA YEKAYHAEPF IYLMPEGQLP RTGAVIGSNA AHIAVAVDED DATA SEQUENCE AQTFVAIAAI DNLVKGTAGA AVQSMNLALG WPETDGLSVV GVAP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.645 177.584 0.101 0.000 1.274 9 A CA 0.000 52.085 52.037 0.080 0.000 0.836 9 A CB 0.000 19.026 19.000 0.044 0.000 0.831 10 T N 3.152 117.803 114.554 0.162 0.000 2.737 10 T HA 0.322 4.666 4.350 -0.010 0.000 0.296 10 T C 0.082 174.871 174.700 0.148 0.000 0.922 10 T CA 0.293 62.486 62.100 0.156 0.000 1.079 10 T CB 0.338 69.344 68.868 0.231 0.000 0.892 10 T HN 0.513 nan 8.240 nan 0.000 0.514 11 K N 2.571 123.048 120.400 0.128 0.000 2.185 11 K HA 0.584 4.898 4.320 -0.010 0.000 0.269 11 K C -0.868 175.875 176.600 0.238 0.000 0.987 11 K CA -0.767 55.632 56.287 0.186 0.000 0.865 11 K CB 1.807 34.401 32.500 0.156 0.000 1.090 11 K HN 0.290 nan 8.250 nan 0.000 0.450 12 V N 2.328 122.376 119.914 0.223 0.000 2.417 12 V HA 0.470 4.584 4.120 -0.010 0.000 0.291 12 V C -0.226 175.852 176.094 -0.026 0.000 1.024 12 V CA -0.890 61.497 62.300 0.144 0.000 0.861 12 V CB 1.454 33.404 31.823 0.211 0.000 0.985 12 V HN 0.909 nan 8.190 nan 0.000 0.436 13 A N 4.476 127.156 122.820 -0.234 0.000 2.312 13 A HA 0.851 5.165 4.320 -0.010 0.000 0.328 13 A C -0.659 176.901 177.584 -0.040 0.000 1.158 13 A CA -0.541 51.274 52.037 -0.370 0.000 0.821 13 A CB 1.452 20.062 19.000 -0.650 0.000 1.170 13 A HN 0.687 nan 8.150 nan 0.000 0.490 14 V N 1.862 121.753 119.914 -0.040 0.000 2.350 14 V HA 0.560 4.674 4.120 -0.010 0.000 0.285 14 V C 0.489 176.584 176.094 0.000 0.000 1.014 14 V CA -0.368 61.946 62.300 0.022 0.000 0.831 14 V CB 0.968 32.761 31.823 -0.050 0.000 1.000 14 V HN 1.127 nan 8.190 nan 0.000 0.433 15 A N 3.501 126.340 122.820 0.032 0.000 2.328 15 A HA 0.692 5.006 4.320 -0.010 0.000 0.284 15 A C 1.110 178.703 177.584 0.015 0.000 1.160 15 A CA 0.341 52.388 52.037 0.017 0.000 0.818 15 A CB 0.427 19.446 19.000 0.032 0.000 1.087 15 A HN 2.111 nan 8.150 nan 0.000 0.504 16 G N 0.791 109.585 108.800 -0.010 0.000 2.204 16 G HA2 0.110 4.064 3.960 -0.010 0.000 0.244 16 G HA3 0.110 4.064 3.960 -0.010 0.000 0.244 16 G C 0.831 175.719 174.900 -0.020 0.000 1.062 16 G CA 0.492 45.580 45.100 -0.021 0.000 0.798 16 G HN 1.955 nan 8.290 nan 0.000 0.496 17 A N -0.043 122.759 122.820 -0.030 0.000 2.121 17 A HA 0.279 4.593 4.320 -0.010 0.000 0.218 17 A C 2.486 180.119 177.584 0.082 0.000 1.154 17 A CA 2.395 54.431 52.037 -0.002 0.000 0.679 17 A CB -0.329 18.658 19.000 -0.021 0.000 0.795 17 A HN 1.782 nan 8.150 nan 0.000 0.458 18 S N -1.083 114.580 115.700 -0.062 0.000 2.548 18 S HA 0.350 4.814 4.470 -0.010 0.000 0.215 18 S C 1.132 175.659 174.600 -0.121 0.000 0.976 18 S CA 0.250 58.319 58.200 -0.218 0.000 0.908 18 S CB -0.373 62.419 63.200 -0.681 0.000 0.781 18 S HN 0.608 nan 8.310 nan 0.000 0.519 19 G N 0.130 108.920 108.800 -0.017 0.000 2.621 19 G HA2 0.406 4.359 3.960 -0.010 0.000 0.271 19 G HA3 0.406 4.359 3.960 -0.010 0.000 0.271 19 G C 0.150 175.113 174.900 0.105 0.000 1.236 19 G CA -0.557 44.511 45.100 -0.053 0.000 0.958 19 G HN 0.187 nan 8.290 nan 0.000 0.512 20 Y N 0.353 120.752 120.300 0.165 0.000 2.181 20 Y HA -0.053 4.491 4.550 -0.011 0.000 0.288 20 Y C 3.017 178.942 175.900 0.041 0.000 1.146 20 Y CA 1.240 59.421 58.100 0.134 0.000 1.164 20 Y CB -0.776 37.736 38.460 0.085 0.000 0.982 20 Y HN 0.439 nan 8.280 nan 0.000 0.515 21 A N -0.012 122.906 122.820 0.164 0.000 1.898 21 A HA -0.064 4.250 4.320 -0.010 0.000 0.216 21 A C 2.621 180.194 177.584 -0.018 0.000 1.181 21 A CA 1.718 53.786 52.037 0.052 0.000 0.620 21 A CB -1.404 17.611 19.000 0.026 0.000 0.819 21 A HN 0.449 nan 8.150 nan 0.000 0.442 22 G N -0.652 108.143 108.800 -0.008 0.000 2.408 22 G HA2 0.076 4.030 3.960 -0.010 0.000 0.217 22 G HA3 0.076 4.030 3.960 -0.010 0.000 0.217 22 G C 1.490 176.299 174.900 -0.151 0.000 1.150 22 G CA 1.145 46.205 45.100 -0.066 0.000 0.776 22 G HN 0.693 nan 8.290 nan 0.000 0.542 23 G N 0.416 109.091 108.800 -0.209 0.000 2.432 23 G HA2 -0.120 3.834 3.960 -0.010 0.000 0.219 23 G HA3 -0.120 3.834 3.960 -0.010 0.000 0.219 23 G C 1.601 176.347 174.900 -0.257 0.000 1.135 23 G CA 1.284 46.027 45.100 -0.594 0.000 0.767 23 G HN 0.499 nan 8.290 nan 0.000 0.550 24 E N 0.333 120.456 120.200 -0.127 0.000 2.122 24 E HA 0.063 4.407 4.350 -0.010 0.000 0.190 24 E C 2.406 178.915 176.600 -0.152 0.000 0.977 24 E CA 0.224 56.570 56.400 -0.090 0.000 0.820 24 E CB -0.268 29.401 29.700 -0.052 0.000 0.770 24 E HN 0.458 nan 8.360 nan 0.000 0.462 25 I N 0.389 120.830 120.570 -0.216 0.000 2.118 25 I HA -0.336 3.828 4.170 -0.010 0.000 0.241 25 I C 2.239 178.158 176.117 -0.329 0.000 1.070 25 I CA 1.171 62.259 61.300 -0.354 0.000 1.327 25 I CB -0.313 37.340 38.000 -0.577 0.000 1.034 25 I HN 0.180 nan 8.210 nan 0.000 0.405 26 L N -0.014 121.034 121.223 -0.292 0.000 2.012 26 L HA -0.250 4.083 4.340 -0.010 0.000 0.210 26 L C 2.779 179.505 176.870 -0.241 0.000 1.073 26 L CA 1.409 56.087 54.840 -0.270 0.000 0.748 26 L CB -0.638 41.264 42.059 -0.261 0.000 0.891 26 L HN 0.223 nan 8.230 nan 0.000 0.431 27 R N 0.502 120.886 120.500 -0.193 0.000 2.113 27 R HA -0.213 4.121 4.340 -0.010 0.000 0.244 27 R C 2.276 178.507 176.300 -0.115 0.000 1.142 27 R CA 1.712 57.736 56.100 -0.128 0.000 0.953 27 R CB -0.270 30.011 30.300 -0.031 0.000 0.860 27 R HN 0.323 nan 8.270 nan 0.000 0.438 28 L N 0.300 121.457 121.223 -0.109 0.000 2.156 28 L HA -0.113 4.221 4.340 -0.010 0.000 0.208 28 L C 2.384 179.239 176.870 -0.026 0.000 1.095 28 L CA 0.656 55.465 54.840 -0.053 0.000 0.770 28 L CB -0.271 41.762 42.059 -0.044 0.000 0.914 28 L HN 0.251 nan 8.230 nan 0.000 0.439 29 L N -0.372 120.778 121.223 -0.122 0.000 2.017 29 L HA -0.236 4.098 4.340 -0.010 0.000 0.208 29 L C 2.506 179.205 176.870 -0.285 0.000 1.073 29 L CA 1.295 56.048 54.840 -0.145 0.000 0.745 29 L CB -0.511 41.424 42.059 -0.208 0.000 0.894 29 L HN 0.268 nan 8.230 nan 0.000 0.432 30 L N -0.382 120.589 121.223 -0.420 0.000 2.127 30 L HA -0.149 4.185 4.340 -0.010 0.000 0.211 30 L C 2.272 179.039 176.870 -0.172 0.000 1.089 30 L CA 1.288 55.799 54.840 -0.548 0.000 0.757 30 L CB -0.838 40.998 42.059 -0.373 0.000 0.899 30 L HN 0.331 nan 8.230 nan 0.000 0.434 31 G N -2.829 105.942 108.800 -0.049 0.000 3.042 31 G HA2 -0.069 3.885 3.960 -0.010 0.000 0.212 31 G HA3 -0.069 3.885 3.960 -0.010 0.000 0.212 31 G C 0.490 175.444 174.900 0.089 0.000 1.166 31 G CA -0.305 44.814 45.100 0.033 0.000 0.767 31 G HN 0.233 nan 8.290 nan 0.000 0.546 32 H N 1.729 120.819 119.070 0.033 0.000 2.732 32 H HA 0.115 4.665 4.556 -0.010 0.000 0.351 32 H C -1.167 174.204 175.328 0.072 0.000 1.090 32 H CA -1.305 54.783 56.048 0.067 0.000 1.431 32 H CB 2.243 32.064 29.762 0.098 0.000 1.447 32 H HN 0.002 nan 8.280 nan 0.000 0.582 33 P HA -0.107 nan 4.420 nan 0.000 0.222 33 P C 0.901 178.237 177.300 0.060 0.000 1.147 33 P CA 1.286 64.398 63.100 0.020 0.000 0.790 33 P CB 0.139 31.782 31.700 -0.094 0.000 0.780 34 A N -1.258 121.677 122.820 0.192 0.000 2.067 34 A HA -0.144 4.170 4.320 -0.010 0.000 0.217 34 A C 2.212 179.824 177.584 0.046 0.000 1.156 34 A CA 0.706 52.711 52.037 -0.053 0.000 0.683 34 A CB -1.495 17.278 19.000 -0.378 0.000 0.808 34 A HN 0.158 nan 8.150 nan 0.000 0.455 35 Y N 0.351 120.681 120.300 0.050 0.000 2.243 35 Y HA 0.098 4.642 4.550 -0.010 0.000 0.293 35 Y C 2.562 178.474 175.900 0.020 0.000 1.124 35 Y CA 0.942 59.062 58.100 0.033 0.000 1.159 35 Y CB -0.402 38.089 38.460 0.052 0.000 1.008 35 Y HN 0.289 nan 8.280 nan 0.000 0.527 36 A N 0.627 123.520 122.820 0.121 0.000 1.917 36 A HA -0.265 4.048 4.320 -0.010 0.000 0.219 36 A C 1.603 179.146 177.584 -0.068 0.000 1.182 36 A CA 2.326 54.374 52.037 0.018 0.000 0.633 36 A CB -0.949 18.082 19.000 0.052 0.000 0.819 36 A HN 0.695 nan 8.150 nan 0.000 0.448 37 D N -3.314 117.044 120.400 -0.070 0.000 2.363 37 D HA 0.339 4.973 4.640 -0.010 0.000 0.214 37 D C 1.026 177.269 176.300 -0.094 0.000 1.093 37 D CA 0.844 54.796 54.000 -0.080 0.000 0.837 37 D CB -0.336 40.419 40.800 -0.075 0.000 0.948 37 D HN 0.868 nan 8.370 nan 0.000 0.507 38 G N 1.007 109.733 108.800 -0.124 0.000 2.176 38 G HA2 -0.362 3.591 3.960 -0.010 0.000 0.253 38 G HA3 -0.362 3.591 3.960 -0.010 0.000 0.253 38 G C 1.284 176.144 174.900 -0.066 0.000 0.979 38 G CA 0.206 45.234 45.100 -0.119 0.000 0.641 38 G HN 0.373 nan 8.290 nan 0.000 0.530 39 R N -0.711 119.747 120.500 -0.070 0.000 2.189 39 R HA 0.167 4.501 4.340 -0.010 0.000 0.223 39 R C 1.108 177.447 176.300 0.066 0.000 1.092 39 R CA 1.087 57.167 56.100 -0.032 0.000 0.989 39 R CB 0.075 30.279 30.300 -0.160 0.000 0.876 39 R HN 0.508 nan 8.270 nan 0.000 0.457 40 L N 0.894 122.151 121.223 0.056 0.000 2.381 40 L HA 0.392 4.726 4.340 -0.010 0.000 0.274 40 L C -1.014 175.950 176.870 0.157 0.000 0.988 40 L CA -0.677 54.262 54.840 0.165 0.000 0.824 40 L CB 1.557 43.734 42.059 0.198 0.000 1.263 40 L HN -0.109 nan 8.230 nan 0.000 0.410 41 R N 5.206 125.808 120.500 0.170 0.000 2.711 41 R HA 0.611 4.945 4.340 -0.010 0.000 0.284 41 R C -1.154 175.279 176.300 0.222 0.000 0.968 41 R CA -0.867 55.337 56.100 0.174 0.000 0.924 41 R CB 2.464 32.827 30.300 0.105 0.000 1.162 41 R HN 0.568 nan 8.270 nan 0.000 0.465 42 I N 1.750 122.468 120.570 0.245 0.000 2.321 42 I HA 0.276 4.440 4.170 -0.010 0.000 0.291 42 I C 0.830 177.034 176.117 0.145 0.000 0.998 42 I CA -0.137 61.263 61.300 0.166 0.000 1.227 42 I CB 1.649 39.715 38.000 0.111 0.000 1.368 42 I HN 0.783 nan 8.210 nan 0.000 0.466 43 G N 4.156 113.039 108.800 0.139 0.000 3.227 43 G HA2 0.614 4.568 3.960 -0.010 0.000 0.171 43 G HA3 0.614 4.568 3.960 -0.010 0.000 0.171 43 G C -0.096 174.863 174.900 0.099 0.000 1.463 43 G CA -0.332 44.893 45.100 0.210 0.000 1.016 43 G HN 0.692 nan 8.290 nan 0.000 0.594 44 A N -0.621 122.249 122.820 0.083 0.000 2.498 44 A HA 0.534 4.848 4.320 -0.010 0.000 0.239 44 A C -0.315 177.234 177.584 -0.059 0.000 1.068 44 A CA 0.222 52.268 52.037 0.016 0.000 0.766 44 A CB -0.272 18.761 19.000 0.055 0.000 1.003 44 A HN 0.444 nan 8.150 nan 0.000 0.497 45 L N 2.832 124.041 121.223 -0.022 0.000 2.343 45 L HA 0.543 4.877 4.340 -0.010 0.000 0.278 45 L C 0.275 177.130 176.870 -0.025 0.000 0.996 45 L CA -0.463 54.358 54.840 -0.031 0.000 0.831 45 L CB 1.948 43.990 42.059 -0.028 0.000 1.232 45 L HN 0.865 nan 8.230 nan 0.000 0.413 46 T N 0.308 114.844 114.554 -0.030 0.000 2.863 46 T HA 0.918 5.262 4.350 -0.010 0.000 0.285 46 T C -0.482 174.191 174.700 -0.045 0.000 1.009 46 T CA -0.568 61.516 62.100 -0.027 0.000 0.989 46 T CB 2.497 71.359 68.868 -0.010 0.000 1.004 46 T HN 0.707 nan 8.240 nan 0.000 0.455 47 A N 1.200 123.987 122.820 -0.056 0.000 2.569 47 A HA 0.944 5.258 4.320 -0.010 0.000 0.290 47 A C 0.976 178.534 177.584 -0.044 0.000 1.136 47 A CA -0.457 51.536 52.037 -0.074 0.000 0.710 47 A CB 0.808 19.714 19.000 -0.157 0.000 1.303 47 A HN 1.386 nan 8.150 nan 0.000 0.413 48 A N -0.363 122.433 122.820 -0.039 0.000 1.878 48 A HA 0.382 4.696 4.320 -0.010 0.000 0.213 48 A C 1.461 179.037 177.584 -0.013 0.000 1.192 48 A CA 2.105 54.132 52.037 -0.016 0.000 0.619 48 A CB -0.835 18.160 19.000 -0.009 0.000 0.837 48 A HN 1.728 nan 8.150 nan 0.000 0.446 49 T N -3.361 111.180 114.554 -0.023 0.000 2.897 49 T HA 0.428 4.772 4.350 -0.010 0.000 0.278 49 T C 0.567 175.263 174.700 -0.007 0.000 0.981 49 T CA 0.884 62.979 62.100 -0.008 0.000 0.973 49 T CB 1.198 70.065 68.868 -0.002 0.000 1.092 49 T HN 1.791 nan 8.240 nan 0.000 0.543 50 S N -1.464 114.248 115.700 0.021 0.000 3.587 50 S HA -0.157 4.307 4.470 -0.010 0.000 0.337 50 S C 0.428 175.058 174.600 0.051 0.000 1.119 50 S CA 0.278 58.511 58.200 0.055 0.000 0.976 50 S CB -2.667 60.611 63.200 0.130 0.000 0.922 50 S HN 2.062 nan 8.310 nan 0.000 0.503 51 A N 0.421 123.254 122.820 0.023 0.000 2.540 51 A HA 0.592 4.906 4.320 -0.010 0.000 0.239 51 A C 1.927 179.532 177.584 0.034 0.000 1.061 51 A CA 0.611 52.662 52.037 0.023 0.000 0.758 51 A CB -0.673 18.337 19.000 0.016 0.000 0.991 51 A HN 2.427 nan 8.150 nan 0.000 0.502 52 G N 1.028 109.851 108.800 0.038 0.000 2.308 52 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.221 52 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.221 52 G C 0.803 175.729 174.900 0.044 0.000 1.032 52 G CA 0.721 45.843 45.100 0.037 0.000 0.623 52 G HN 2.153 nan 8.290 nan 0.000 0.506 53 S N 0.944 116.683 115.700 0.066 0.000 2.580 53 S HA 0.523 4.987 4.470 -0.010 0.000 0.266 53 S C 0.617 175.260 174.600 0.071 0.000 1.354 53 S CA 0.908 59.149 58.200 0.067 0.000 1.008 53 S CB 1.100 64.372 63.200 0.119 0.000 0.898 53 S HN 1.743 nan 8.310 nan 0.000 0.555 54 T N -0.734 113.841 114.554 0.036 0.000 2.902 54 T HA 0.439 4.783 4.350 -0.010 0.000 0.280 54 T C 0.860 175.598 174.700 0.064 0.000 0.992 54 T CA -0.861 61.261 62.100 0.038 0.000 1.015 54 T CB 0.902 69.784 68.868 0.023 0.000 1.044 54 T HN 0.498 nan 8.240 nan 0.000 0.520 55 L N 1.923 123.181 121.223 0.059 0.000 2.217 55 L HA 0.228 4.562 4.340 -0.010 0.000 0.211 55 L C 2.557 179.466 176.870 0.065 0.000 1.107 55 L CA 1.995 56.902 54.840 0.112 0.000 0.783 55 L CB -1.151 40.934 42.059 0.043 0.000 0.919 55 L HN 1.012 nan 8.230 nan 0.000 0.442 56 G N -0.857 107.948 108.800 0.009 0.000 2.507 56 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.221 56 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.221 56 G C 1.396 176.265 174.900 -0.052 0.000 1.119 56 G CA 1.085 46.182 45.100 -0.005 0.000 0.751 56 G HN 0.569 nan 8.290 nan 0.000 0.574 57 E N -0.616 119.492 120.200 -0.153 0.000 2.285 57 E HA -0.015 4.329 4.350 -0.010 0.000 0.194 57 E C 2.042 178.368 176.600 -0.457 0.000 0.997 57 E CA 0.543 56.763 56.400 -0.300 0.000 0.845 57 E CB -0.038 29.432 29.700 -0.383 0.000 0.782 57 E HN 0.554 nan 8.360 nan 0.000 0.491 58 H N -0.693 118.296 119.070 -0.135 0.000 2.451 58 H HA 0.131 4.681 4.556 -0.010 0.000 0.294 58 H C 0.436 175.538 175.328 -0.377 0.000 1.028 58 H CA 0.801 56.659 56.048 -0.317 0.000 1.349 58 H CB 0.589 30.075 29.762 -0.462 0.000 1.444 58 H HN 0.099 nan 8.280 nan 0.000 0.538 59 H N 1.059 120.206 119.070 0.128 0.000 2.569 59 H HA 0.150 4.700 4.556 -0.010 0.000 0.247 59 H C -1.840 173.525 175.328 0.060 0.000 1.346 59 H CA -1.812 54.319 56.048 0.138 0.000 1.502 59 H CB 1.559 31.327 29.762 0.009 0.000 1.512 59 H HN 0.223 nan 8.280 nan 0.000 0.502 60 P HA -0.144 nan 4.420 nan 0.000 0.230 60 P C 1.301 178.696 177.300 0.159 0.000 1.158 60 P CA 0.914 64.098 63.100 0.141 0.000 0.769 60 P CB 0.170 31.937 31.700 0.112 0.000 0.807 61 H N -0.178 118.938 119.070 0.076 0.000 2.462 61 H HA 0.055 4.605 4.556 -0.010 0.000 0.292 61 H C 1.066 176.409 175.328 0.026 0.000 1.049 61 H CA 0.294 56.367 56.048 0.042 0.000 1.334 61 H CB -1.177 28.604 29.762 0.031 0.000 1.404 61 H HN 0.167 nan 8.280 nan 0.000 0.544 62 L N 3.648 124.622 121.223 -0.415 0.000 2.727 62 L HA 0.078 4.412 4.340 -0.010 0.000 0.237 62 L C 1.632 178.428 176.870 -0.123 0.000 1.370 62 L CA 0.104 54.748 54.840 -0.328 0.000 1.248 62 L CB 0.052 41.857 42.059 -0.424 0.000 1.556 62 L HN 0.317 nan 8.230 nan 0.000 0.420 63 T N -2.265 112.261 114.554 -0.047 0.000 2.759 63 T HA -0.112 4.232 4.350 -0.010 0.000 0.269 63 T C -0.398 174.329 174.700 0.045 0.000 1.042 63 T CA 0.796 62.903 62.100 0.012 0.000 1.140 63 T CB -1.111 67.776 68.868 0.032 0.000 0.864 63 T HN 0.251 nan 8.240 nan 0.000 0.455 64 P HA 0.122 nan 4.420 nan 0.000 0.223 64 P C 1.023 178.393 177.300 0.116 0.000 1.144 64 P CA 0.785 63.943 63.100 0.096 0.000 0.783 64 P CB -0.153 31.587 31.700 0.067 0.000 0.771 65 L N -2.475 118.724 121.223 -0.040 0.000 2.857 65 L HA 0.318 4.652 4.340 -0.010 0.000 0.249 65 L C 1.910 178.605 176.870 -0.292 0.000 1.172 65 L CA -0.078 54.626 54.840 -0.227 0.000 0.980 65 L CB -0.268 41.688 42.059 -0.172 0.000 1.299 65 L HN -0.114 nan 8.230 nan 0.000 0.535 66 A N 0.396 123.163 122.820 -0.087 0.000 2.019 66 A HA -0.212 4.102 4.320 -0.010 0.000 0.219 66 A C 2.091 179.669 177.584 -0.010 0.000 1.164 66 A CA 1.590 53.619 52.037 -0.014 0.000 0.644 66 A CB -0.621 18.413 19.000 0.058 0.000 0.805 66 A HN 0.634 nan 8.150 nan 0.000 0.449 67 H N -1.236 117.846 119.070 0.021 0.000 2.535 67 H HA 0.155 4.705 4.556 -0.010 0.000 0.273 67 H C 0.071 175.417 175.328 0.030 0.000 0.983 67 H CA -0.009 56.052 56.048 0.023 0.000 1.238 67 H CB -0.343 29.432 29.762 0.022 0.000 1.412 67 H HN 0.172 nan 8.280 nan 0.000 0.562 68 R N 1.865 122.140 120.500 -0.376 0.000 2.640 68 R HA 0.123 4.457 4.340 -0.010 0.000 0.270 68 R C -0.326 175.954 176.300 -0.033 0.000 1.024 68 R CA -0.147 55.853 56.100 -0.167 0.000 1.085 68 R CB 0.850 31.037 30.300 -0.189 0.000 0.963 68 R HN 0.022 nan 8.270 nan 0.000 0.426 69 V N 3.723 123.643 119.914 0.010 0.000 2.465 69 V HA 0.115 4.229 4.120 -0.010 0.000 0.279 69 V C 0.512 176.621 176.094 0.026 0.000 1.045 69 V CA -0.746 61.572 62.300 0.030 0.000 0.938 69 V CB 1.780 33.627 31.823 0.039 0.000 0.986 69 V HN 0.395 nan 8.190 nan 0.000 0.467 70 V N 5.589 125.524 119.914 0.035 0.000 2.470 70 V HA 0.189 4.303 4.120 -0.010 0.000 0.276 70 V C 0.489 176.592 176.094 0.014 0.000 1.040 70 V CA -0.274 62.035 62.300 0.015 0.000 1.008 70 V CB 0.539 32.364 31.823 0.005 0.000 0.990 70 V HN 0.827 nan 8.190 nan 0.000 0.477 71 E N 6.378 126.584 120.200 0.009 0.000 2.283 71 E HA 0.419 4.763 4.350 -0.010 0.000 0.267 71 E C -2.504 174.101 176.600 0.007 0.000 1.045 71 E CA -2.268 54.141 56.400 0.016 0.000 0.884 71 E CB 1.021 30.736 29.700 0.026 0.000 1.106 71 E HN 0.375 nan 8.360 nan 0.000 0.408 72 P HA 0.082 nan 4.420 nan 0.000 0.275 72 P C -0.627 176.680 177.300 0.012 0.000 1.228 72 P CA -0.090 63.015 63.100 0.009 0.000 0.786 72 P CB 0.350 32.058 31.700 0.014 0.000 0.927 73 T N 3.400 117.959 114.554 0.008 0.000 2.743 73 T HA 0.182 4.526 4.350 -0.010 0.000 0.290 73 T C -0.072 174.642 174.700 0.024 0.000 0.908 73 T CA 0.128 62.237 62.100 0.015 0.000 1.092 73 T CB -0.537 68.339 68.868 0.012 0.000 0.882 73 T HN 0.378 nan 8.240 nan 0.000 0.531 74 E N 1.024 121.242 120.200 0.030 0.000 2.314 74 E HA 0.532 4.876 4.350 -0.010 0.000 0.272 74 E C 0.813 177.437 176.600 0.040 0.000 0.884 74 E CA -0.983 55.437 56.400 0.033 0.000 0.753 74 E CB 1.664 31.383 29.700 0.032 0.000 1.213 74 E HN 0.419 nan 8.360 nan 0.000 0.432 75 A N 2.041 124.885 122.820 0.040 0.000 1.958 75 A HA -0.269 4.045 4.320 -0.010 0.000 0.221 75 A C 2.042 179.653 177.584 0.046 0.000 1.178 75 A CA 2.528 54.590 52.037 0.043 0.000 0.642 75 A CB -0.652 18.372 19.000 0.039 0.000 0.816 75 A HN 0.656 nan 8.150 nan 0.000 0.453 76 A N -1.035 121.810 122.820 0.042 0.000 1.929 76 A HA 0.125 4.439 4.320 -0.010 0.000 0.216 76 A C 2.159 179.779 177.584 0.059 0.000 1.176 76 A CA 1.481 53.543 52.037 0.041 0.000 0.628 76 A CB -0.653 18.365 19.000 0.031 0.000 0.816 76 A HN 0.397 nan 8.150 nan 0.000 0.444 77 V N 0.156 120.109 119.914 0.066 0.000 2.548 77 V HA -0.164 3.950 4.120 -0.010 0.000 0.249 77 V C 2.347 178.532 176.094 0.152 0.000 1.055 77 V CA 1.555 63.911 62.300 0.093 0.000 1.065 77 V CB -0.604 31.260 31.823 0.068 0.000 0.681 77 V HN 0.550 nan 8.190 nan 0.000 0.462 78 L N 0.040 121.329 121.223 0.110 0.000 2.313 78 L HA 0.191 4.525 4.340 -0.010 0.000 0.214 78 L C 1.678 178.680 176.870 0.219 0.000 1.119 78 L CA 0.430 55.338 54.840 0.113 0.000 0.809 78 L CB -0.807 41.280 42.059 0.047 0.000 0.933 78 L HN 0.444 nan 8.230 nan 0.000 0.449 79 G N -0.810 108.077 108.800 0.145 0.000 2.664 79 G HA2 0.306 4.260 3.960 -0.010 0.000 0.242 79 G HA3 0.306 4.260 3.960 -0.010 0.000 0.242 79 G C 1.045 175.998 174.900 0.087 0.000 1.225 79 G CA 0.245 45.404 45.100 0.097 0.000 0.849 79 G HN 0.399 nan 8.290 nan 0.000 0.581 80 G N -0.641 108.150 108.800 -0.015 0.000 2.148 80 G HA2 -0.199 3.754 3.960 -0.010 0.000 0.254 80 G HA3 -0.199 3.754 3.960 -0.010 0.000 0.254 80 G C 0.187 174.871 174.900 -0.361 0.000 0.981 80 G CA 0.946 45.948 45.100 -0.163 0.000 0.670 80 G HN 1.074 nan 8.290 nan 0.000 0.528 81 H N -0.895 118.171 119.070 -0.006 0.000 2.679 81 H HA 0.529 5.079 4.556 -0.010 0.000 0.367 81 H C 0.488 175.798 175.328 -0.030 0.000 1.162 81 H CA -0.585 55.459 56.048 -0.005 0.000 1.181 81 H CB 1.439 31.207 29.762 0.009 0.000 1.693 81 H HN 0.007 nan 8.280 nan 0.000 0.538 82 D N 0.526 120.981 120.400 0.093 0.000 2.289 82 D HA 0.144 4.778 4.640 -0.010 0.000 0.207 82 D C 0.199 176.466 176.300 -0.054 0.000 0.966 82 D CA 0.654 54.656 54.000 0.003 0.000 0.868 82 D CB 0.565 41.364 40.800 -0.002 0.000 0.943 82 D HN 0.482 nan 8.370 nan 0.000 0.514 83 A N 0.579 123.375 122.820 -0.039 0.000 2.422 83 A HA 0.558 4.872 4.320 -0.010 0.000 0.302 83 A C -0.994 176.511 177.584 -0.132 0.000 1.041 83 A CA -0.540 51.400 52.037 -0.162 0.000 0.708 83 A CB 2.151 21.024 19.000 -0.210 0.000 1.257 83 A HN -0.088 nan 8.150 nan 0.000 0.414 84 V N 2.207 121.992 119.914 -0.215 0.000 2.482 84 V HA 0.420 4.534 4.120 -0.010 0.000 0.295 84 V C -1.185 174.796 176.094 -0.188 0.000 1.026 84 V CA -0.290 61.935 62.300 -0.126 0.000 0.856 84 V CB 1.068 32.855 31.823 -0.059 0.000 1.001 84 V HN 0.731 nan 8.190 nan 0.000 0.424 85 F N 5.041 124.966 119.950 -0.042 0.000 2.411 85 F HA 0.543 5.064 4.527 -0.010 0.000 0.355 85 F C 0.261 176.057 175.800 -0.007 0.000 1.117 85 F CA -0.421 57.568 58.000 -0.019 0.000 1.139 85 F CB 1.123 40.103 39.000 -0.032 0.000 1.120 85 F HN 0.255 nan 8.300 nan 0.000 0.493 86 L N 4.508 125.838 121.223 0.178 0.000 2.277 86 L HA 0.544 4.878 4.340 -0.010 0.000 0.284 86 L C 0.199 177.140 176.870 0.118 0.000 1.028 86 L CA -0.674 54.243 54.840 0.128 0.000 0.835 86 L CB 1.197 43.329 42.059 0.122 0.000 1.215 86 L HN 0.716 nan 8.230 nan 0.000 0.425 87 A N 6.021 128.891 122.820 0.082 0.000 3.249 87 A HA 0.596 4.910 4.320 -0.010 0.000 0.297 87 A C -0.029 177.558 177.584 0.005 0.000 1.302 87 A CA -0.326 51.738 52.037 0.045 0.000 1.074 87 A CB -0.347 18.670 19.000 0.029 0.000 1.132 87 A HN 0.701 nan 8.150 nan 0.000 0.575 88 L N 0.616 121.839 121.223 -0.001 0.000 2.426 88 L HA 0.323 4.657 4.340 -0.010 0.000 0.255 88 L C -1.995 174.818 176.870 -0.096 0.000 1.080 88 L CA -1.681 53.133 54.840 -0.043 0.000 0.960 88 L CB 1.318 43.363 42.059 -0.023 0.000 1.326 88 L HN 0.196 nan 8.230 nan 0.000 0.441 89 P HA -0.095 nan 4.420 nan 0.000 0.221 89 P C 0.582 177.649 177.300 -0.388 0.000 1.150 89 P CA 1.344 64.274 63.100 -0.284 0.000 0.800 89 P CB 0.101 31.571 31.700 -0.383 0.000 0.787 90 H N -2.322 116.763 119.070 0.026 0.000 2.594 90 H HA 0.411 4.961 4.556 -0.010 0.000 0.279 90 H C 1.348 176.551 175.328 -0.208 0.000 1.042 90 H CA -0.288 55.741 56.048 -0.032 0.000 1.177 90 H CB -0.125 29.640 29.762 0.006 0.000 1.524 90 H HN 0.046 nan 8.280 nan 0.000 0.537 91 G N -0.253 108.430 108.800 -0.195 0.000 2.525 91 G HA2 0.222 4.176 3.960 -0.010 0.000 0.287 91 G HA3 0.222 4.176 3.960 -0.010 0.000 0.287 91 G C -0.634 173.952 174.900 -0.522 0.000 1.350 91 G CA -0.482 44.461 45.100 -0.262 0.000 1.039 91 G HN 0.445 nan 8.290 nan 0.000 0.513 92 H N -0.420 118.694 119.070 0.075 0.000 2.750 92 H HA 0.196 4.746 4.556 -0.011 0.000 0.261 92 H C 0.550 175.887 175.328 0.015 0.000 1.387 92 H CA -0.252 55.826 56.048 0.051 0.000 1.557 92 H CB 0.811 30.628 29.762 0.091 0.000 1.756 92 H HN 0.496 nan 8.280 nan 0.000 0.580 93 S N -0.290 115.473 115.700 0.105 0.000 2.671 93 S HA 0.124 4.588 4.470 -0.010 0.000 0.220 93 S C 1.971 176.643 174.600 0.119 0.000 0.951 93 S CA 0.218 58.479 58.200 0.102 0.000 0.932 93 S CB 0.205 63.479 63.200 0.123 0.000 0.777 93 S HN 0.461 nan 8.310 nan 0.000 0.508 94 A N 1.715 124.544 122.820 0.014 0.000 1.940 94 A HA 0.004 4.318 4.320 -0.010 0.000 0.219 94 A C 2.219 179.866 177.584 0.105 0.000 1.176 94 A CA 1.819 53.858 52.037 0.003 0.000 0.631 94 A CB -1.068 17.758 19.000 -0.289 0.000 0.814 94 A HN 0.495 nan 8.150 nan 0.000 0.446 95 V N -0.006 119.948 119.914 0.066 0.000 2.237 95 V HA -0.279 3.835 4.120 -0.010 0.000 0.245 95 V C 2.556 178.701 176.094 0.085 0.000 1.046 95 V CA 2.056 64.396 62.300 0.066 0.000 1.007 95 V CB -0.919 30.936 31.823 0.053 0.000 0.638 95 V HN 0.583 nan 8.190 nan 0.000 0.445 96 L N 0.266 121.545 121.223 0.093 0.000 2.043 96 L HA -0.213 4.121 4.340 -0.010 0.000 0.212 96 L C 2.678 179.612 176.870 0.108 0.000 1.075 96 L CA 1.809 56.703 54.840 0.090 0.000 0.752 96 L CB -0.789 41.322 42.059 0.088 0.000 0.891 96 L HN 0.379 nan 8.230 nan 0.000 0.432 97 A N 0.061 122.980 122.820 0.166 0.000 1.968 97 A HA -0.213 4.101 4.320 -0.010 0.000 0.217 97 A C 2.262 179.942 177.584 0.160 0.000 1.169 97 A CA 1.382 53.544 52.037 0.209 0.000 0.638 97 A CB -0.512 18.722 19.000 0.389 0.000 0.812 97 A HN 0.640 nan 8.150 nan 0.000 0.446 98 Q N 0.084 119.976 119.800 0.154 0.000 2.369 98 Q HA -0.156 4.178 4.340 -0.010 0.000 0.206 98 Q C 0.695 176.728 176.000 0.055 0.000 0.963 98 Q CA 1.210 57.075 55.803 0.103 0.000 0.894 98 Q CB -0.399 28.399 28.738 0.099 0.000 0.965 98 Q HN 0.831 nan 8.270 nan 0.000 0.475 99 Q N 1.030 120.861 119.800 0.052 0.000 2.526 99 Q HA 0.449 4.783 4.340 -0.010 0.000 0.353 99 Q C -0.834 175.178 176.000 0.021 0.000 0.977 99 Q CA -0.102 55.720 55.803 0.031 0.000 1.027 99 Q CB 0.269 29.027 28.738 0.033 0.000 1.272 99 Q HN 0.226 nan 8.270 nan 0.000 0.420 100 L N 0.165 121.391 121.223 0.005 0.000 2.445 100 L HA 0.371 4.705 4.340 -0.010 0.000 0.262 100 L C -0.171 176.671 176.870 -0.047 0.000 0.974 100 L CA -1.114 53.717 54.840 -0.015 0.000 0.822 100 L CB 2.405 44.454 42.059 -0.016 0.000 1.339 100 L HN 0.133 nan 8.230 nan 0.000 0.409 101 S N 3.309 118.978 115.700 -0.051 0.000 2.626 101 S HA 0.055 4.519 4.470 -0.010 0.000 0.303 101 S C -1.307 173.229 174.600 -0.107 0.000 1.256 101 S CA -0.738 57.422 58.200 -0.067 0.000 1.069 101 S CB 0.502 63.667 63.200 -0.059 0.000 0.807 101 S HN 0.452 nan 8.310 nan 0.000 0.500 102 P HA -0.060 nan 4.420 nan 0.000 0.234 102 P C 0.314 177.514 177.300 -0.168 0.000 1.162 102 P CA 0.780 63.786 63.100 -0.157 0.000 0.759 102 P CB 0.124 31.747 31.700 -0.127 0.000 0.813 103 E N -1.054 119.065 120.200 -0.135 0.000 2.473 103 E HA 0.066 4.410 4.350 -0.010 0.000 0.204 103 E C 0.432 176.949 176.600 -0.139 0.000 0.994 103 E CA 0.304 56.626 56.400 -0.130 0.000 0.945 103 E CB -0.476 29.167 29.700 -0.096 0.000 0.990 103 E HN 0.157 nan 8.360 nan 0.000 0.493 104 T N 3.211 117.683 114.554 -0.137 0.000 2.834 104 T HA 0.118 4.462 4.350 -0.010 0.000 0.298 104 T C 0.231 174.804 174.700 -0.210 0.000 0.966 104 T CA -0.392 61.624 62.100 -0.139 0.000 1.141 104 T CB 0.665 69.472 68.868 -0.102 0.000 0.905 104 T HN -0.020 nan 8.240 nan 0.000 0.535 105 L N 5.957 127.046 121.223 -0.223 0.000 2.530 105 L HA 0.335 4.669 4.340 -0.010 0.000 0.273 105 L C -0.592 176.089 176.870 -0.315 0.000 1.141 105 L CA 0.221 54.886 54.840 -0.292 0.000 0.905 105 L CB -0.555 41.326 42.059 -0.296 0.000 1.202 105 L HN 0.535 nan 8.230 nan 0.000 0.473 106 I N 6.759 127.108 120.570 -0.367 0.000 2.339 106 I HA 0.305 4.469 4.170 -0.010 0.000 0.290 106 I C -0.444 175.517 176.117 -0.260 0.000 0.994 106 I CA -0.367 60.751 61.300 -0.303 0.000 1.191 106 I CB 1.133 38.964 38.000 -0.283 0.000 1.343 106 I HN 0.481 nan 8.210 nan 0.000 0.458 107 I N 5.374 125.795 120.570 -0.248 0.000 2.371 107 I HA 0.209 4.372 4.170 -0.010 0.000 0.282 107 I C -0.391 175.760 176.117 0.056 0.000 1.031 107 I CA -0.252 60.959 61.300 -0.148 0.000 1.180 107 I CB 0.907 38.665 38.000 -0.404 0.000 1.336 107 I HN 0.453 nan 8.210 nan 0.000 0.467 108 D N 4.690 125.217 120.400 0.211 0.000 2.274 108 D HA 0.240 4.874 4.640 -0.010 0.000 0.239 108 D C 0.595 176.991 176.300 0.160 0.000 1.104 108 D CA -0.350 53.782 54.000 0.221 0.000 0.840 108 D CB 1.405 42.385 40.800 0.298 0.000 1.100 108 D HN 0.536 nan 8.370 nan 0.000 0.477 109 C N 3.211 122.589 119.300 0.130 0.000 2.468 109 C HA 0.271 4.725 4.460 -0.010 0.000 0.277 109 C C 1.603 176.631 174.990 0.063 0.000 1.400 109 C CA 0.256 59.325 59.018 0.085 0.000 1.770 109 C CB -0.988 26.793 27.740 0.068 0.000 1.905 109 C HN 0.700 nan 8.230 nan 0.000 0.519 110 G N -0.296 108.544 108.800 0.067 0.000 2.683 110 G HA2 0.387 4.341 3.960 -0.010 0.000 0.260 110 G HA3 0.387 4.341 3.960 -0.010 0.000 0.260 110 G C 0.948 175.909 174.900 0.101 0.000 1.238 110 G CA 0.367 45.505 45.100 0.064 0.000 0.934 110 G HN 0.462 nan 8.290 nan 0.000 0.534 111 A N -0.914 121.990 122.820 0.140 0.000 2.238 111 A HA 0.161 4.475 4.320 -0.010 0.000 0.210 111 A C 1.755 179.356 177.584 0.029 0.000 1.179 111 A CA 1.258 53.391 52.037 0.160 0.000 0.827 111 A CB -0.118 19.014 19.000 0.220 0.000 0.856 111 A HN 0.515 nan 8.150 nan 0.000 0.488 112 D N -0.126 120.169 120.400 -0.175 0.000 2.158 112 D HA -0.165 4.469 4.640 -0.010 0.000 0.197 112 D C 0.503 176.030 176.300 -1.288 0.000 0.995 112 D CA 1.506 55.001 54.000 -0.840 0.000 0.846 112 D CB -0.292 39.916 40.800 -0.987 0.000 0.941 112 D HN 0.565 nan 8.370 nan 0.000 0.456 113 F N -0.479 119.140 119.950 -0.550 0.000 2.668 113 F HA 0.369 4.891 4.527 -0.009 0.000 0.301 113 F C 1.753 177.417 175.800 -0.227 0.000 1.106 113 F CA -0.442 57.170 58.000 -0.647 0.000 1.289 113 F CB 0.263 38.463 39.000 -1.333 0.000 1.006 113 F HN -0.235 nan 8.300 nan 0.000 0.535 114 R N 0.021 120.549 120.500 0.048 0.000 2.075 114 R HA 0.131 4.465 4.340 -0.010 0.000 0.226 114 R C 0.463 176.834 176.300 0.118 0.000 1.114 114 R CA 0.740 56.959 56.100 0.198 0.000 0.972 114 R CB 0.029 30.492 30.300 0.271 0.000 0.869 114 R HN 0.181 nan 8.270 nan 0.000 0.437 115 L N 1.055 122.367 121.223 0.148 0.000 2.312 115 L HA 0.170 4.504 4.340 -0.010 0.000 0.281 115 L C 1.242 178.210 176.870 0.163 0.000 1.070 115 L CA -0.243 54.678 54.840 0.137 0.000 0.805 115 L CB 1.736 43.930 42.059 0.225 0.000 1.174 115 L HN 0.217 nan 8.230 nan 0.000 0.434 116 T N -3.596 110.990 114.554 0.054 0.000 3.060 116 T HA 0.053 4.397 4.350 -0.010 0.000 0.249 116 T C 0.247 174.942 174.700 -0.009 0.000 1.079 116 T CA -0.194 61.946 62.100 0.066 0.000 1.013 116 T CB 0.057 68.940 68.868 0.024 0.000 0.975 116 T HN 0.436 nan 8.240 nan 0.000 0.518 117 D N 0.443 120.775 120.400 -0.114 0.000 2.492 117 D HA 0.639 5.273 4.640 -0.010 0.000 0.248 117 D C 0.856 176.968 176.300 -0.314 0.000 1.101 117 D CA -0.489 53.423 54.000 -0.146 0.000 0.840 117 D CB 1.962 42.732 40.800 -0.050 0.000 1.209 117 D HN 0.068 nan 8.370 nan 0.000 0.524 118 A N 3.629 126.244 122.820 -0.341 0.000 1.929 118 A HA 0.108 4.422 4.320 -0.010 0.000 0.216 118 A C 2.027 179.592 177.584 -0.032 0.000 1.176 118 A CA 1.577 53.413 52.037 -0.335 0.000 0.628 118 A CB -0.495 18.471 19.000 -0.057 0.000 0.816 118 A HN 0.627 nan 8.150 nan 0.000 0.444 119 A N -0.189 122.630 122.820 -0.002 0.000 1.865 119 A HA -0.086 4.228 4.320 -0.010 0.000 0.217 119 A C 2.232 179.867 177.584 0.086 0.000 1.191 119 A CA 2.056 54.120 52.037 0.046 0.000 0.623 119 A CB -1.134 17.886 19.000 0.033 0.000 0.826 119 A HN 0.426 nan 8.150 nan 0.000 0.444 120 V N -0.782 119.186 119.914 0.089 0.000 2.287 120 V HA -0.295 3.819 4.120 -0.010 0.000 0.248 120 V C 2.303 178.549 176.094 0.253 0.000 1.053 120 V CA 1.974 64.381 62.300 0.178 0.000 1.027 120 V CB -1.135 30.751 31.823 0.104 0.000 0.646 120 V HN 0.862 nan 8.190 nan 0.000 0.447 121 W N 1.523 122.843 121.300 0.033 0.000 2.317 121 W HA -0.236 4.420 4.660 -0.006 0.000 0.318 121 W C 2.288 178.927 176.519 0.201 0.000 1.227 121 W CA 2.424 59.834 57.345 0.109 0.000 1.269 121 W CB -0.401 29.018 29.460 -0.068 0.000 1.155 121 W HN 0.389 nan 8.180 nan 0.000 0.484 122 E N -0.199 120.141 120.200 0.234 0.000 2.077 122 E HA -0.262 4.082 4.350 -0.010 0.000 0.193 122 E C 2.355 178.948 176.600 -0.013 0.000 0.989 122 E CA 1.380 57.864 56.400 0.140 0.000 0.800 122 E CB -0.532 29.271 29.700 0.173 0.000 0.746 122 E HN 0.226 nan 8.360 nan 0.000 0.452 123 R N -0.032 120.472 120.500 0.007 0.000 2.091 123 R HA -0.152 4.182 4.340 -0.010 0.000 0.238 123 R C 1.753 177.893 176.300 -0.266 0.000 1.136 123 R CA 1.431 57.470 56.100 -0.101 0.000 0.959 123 R CB -0.089 30.178 30.300 -0.055 0.000 0.856 123 R HN 0.151 nan 8.270 nan 0.000 0.437 124 F N -2.104 117.713 119.950 -0.222 0.000 2.619 124 F HA 0.073 4.594 4.527 -0.009 0.000 0.293 124 F C 0.992 176.412 175.800 -0.633 0.000 1.119 124 F CA 0.505 58.281 58.000 -0.373 0.000 1.445 124 F CB 0.417 39.208 39.000 -0.348 0.000 1.119 124 F HN 0.005 nan 8.300 nan 0.000 0.573 125 Y N -0.904 119.124 120.300 -0.454 0.000 2.426 125 Y HA 0.337 4.883 4.550 -0.007 0.000 0.249 125 Y C 1.657 177.334 175.900 -0.372 0.000 1.103 125 Y CA 0.063 57.792 58.100 -0.619 0.000 1.256 125 Y CB 0.347 37.912 38.460 -1.492 0.000 1.208 125 Y HN -0.078 nan 8.280 nan 0.000 0.519 126 G N 1.824 110.537 108.800 -0.145 0.000 2.338 126 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.296 126 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.296 126 G C 0.058 174.976 174.900 0.031 0.000 1.040 126 G CA 0.692 45.763 45.100 -0.050 0.000 1.004 126 G HN 0.564 nan 8.290 nan 0.000 0.509 127 S N -2.398 113.383 115.700 0.136 0.000 2.727 127 S HA 0.795 5.259 4.470 -0.010 0.000 0.278 127 S C -0.337 174.480 174.600 0.362 0.000 1.186 127 S CA 0.106 58.440 58.200 0.224 0.000 0.836 127 S CB 1.421 64.758 63.200 0.228 0.000 1.186 127 S HN 0.900 nan 8.310 nan 0.000 0.499 128 S N 1.196 117.032 115.700 0.225 0.000 2.513 128 S HA 0.335 4.799 4.470 -0.010 0.000 0.276 128 S C -0.217 174.346 174.600 -0.062 0.000 1.254 128 S CA -0.410 57.863 58.200 0.120 0.000 1.053 128 S CB -0.173 63.040 63.200 0.020 0.000 0.958 128 S HN 0.641 nan 8.310 nan 0.000 0.491 129 H N 2.480 121.399 119.070 -0.252 0.000 3.107 129 H HA 0.081 4.631 4.556 -0.009 0.000 0.301 129 H C 1.019 175.982 175.328 -0.608 0.000 0.981 129 H CA 0.026 55.651 56.048 -0.704 0.000 1.443 129 H CB 0.568 30.147 29.762 -0.305 0.000 1.479 129 H HN 0.772 nan 8.280 nan 0.000 0.564 130 A N 3.946 126.052 122.820 -1.191 0.000 2.123 130 A HA 0.292 4.606 4.320 -0.010 0.000 0.214 130 A C 1.205 178.338 177.584 -0.751 0.000 1.152 130 A CA 0.886 52.384 52.037 -0.898 0.000 0.728 130 A CB 0.075 18.348 19.000 -1.211 0.000 0.814 130 A HN 1.062 nan 8.150 nan 0.000 0.464 131 G N -1.471 106.565 108.800 -1.273 0.000 2.373 131 G HA2 0.375 4.329 3.960 -0.010 0.000 0.634 131 G HA3 0.375 4.329 3.960 -0.010 0.000 0.634 131 G C -0.344 174.304 174.900 -0.420 0.000 1.267 131 G CA -0.055 44.649 45.100 -0.660 0.000 1.008 131 G HN 1.626 nan 8.290 nan 0.000 0.497 132 S N -1.060 114.623 115.700 -0.027 0.000 2.541 132 S HA 0.842 5.306 4.470 -0.010 0.000 0.280 132 S C -1.254 173.512 174.600 0.276 0.000 1.112 132 S CA -0.562 57.688 58.200 0.084 0.000 0.925 132 S CB 2.033 65.307 63.200 0.123 0.000 1.067 132 S HN 1.161 nan 8.310 nan 0.000 0.479 133 W N 0.562 121.928 121.300 0.111 0.000 2.736 133 W HA 0.525 5.180 4.660 -0.009 0.000 0.355 133 W C -2.792 173.760 176.519 0.055 0.000 1.102 133 W CA -2.618 54.733 57.345 0.010 0.000 1.164 133 W CB -0.603 28.803 29.460 -0.090 0.000 1.422 133 W HN 0.453 nan 8.180 nan 0.000 0.572 134 P HA -0.188 nan 4.420 nan 0.000 0.255 134 P C -0.530 176.918 177.300 0.246 0.000 1.151 134 P CA 0.730 63.935 63.100 0.176 0.000 0.767 134 P CB -0.173 31.567 31.700 0.066 0.000 0.736 135 Y N 3.356 123.704 120.300 0.080 0.000 2.537 135 Y HA 0.268 4.812 4.550 -0.010 0.000 0.339 135 Y C 1.554 177.484 175.900 0.050 0.000 1.066 135 Y CA -0.060 58.081 58.100 0.068 0.000 1.357 135 Y CB 0.120 38.606 38.460 0.043 0.000 1.175 135 Y HN 0.474 nan 8.280 nan 0.000 0.525 136 G N 6.939 115.647 108.800 -0.152 0.000 3.353 136 G HA2 0.233 4.187 3.960 -0.010 0.000 0.247 136 G HA3 0.233 4.187 3.960 -0.010 0.000 0.247 136 G C -0.718 174.058 174.900 -0.208 0.000 1.025 136 G CA -0.223 44.796 45.100 -0.136 0.000 1.863 136 G HN 0.442 nan 8.290 nan 0.000 0.635 137 L N 1.175 122.305 121.223 -0.155 0.000 2.408 137 L HA 0.493 4.827 4.340 -0.010 0.000 0.257 137 L C -1.963 174.935 176.870 0.046 0.000 1.053 137 L CA -3.005 51.801 54.840 -0.057 0.000 0.922 137 L CB 1.905 43.936 42.059 -0.046 0.000 1.261 137 L HN -0.081 nan 8.230 nan 0.000 0.458 138 P HA -0.072 nan 4.420 nan 0.000 0.228 138 P C 0.516 177.877 177.300 0.101 0.000 1.151 138 P CA 0.988 64.135 63.100 0.079 0.000 0.770 138 P CB 0.526 32.284 31.700 0.098 0.000 0.786 139 E N -1.157 119.129 120.200 0.142 0.000 2.385 139 E HA 0.056 4.400 4.350 -0.010 0.000 0.194 139 E C 0.580 177.266 176.600 0.144 0.000 1.013 139 E CA 0.040 56.576 56.400 0.227 0.000 0.866 139 E CB -0.328 29.580 29.700 0.347 0.000 0.832 139 E HN 0.244 nan 8.360 nan 0.000 0.500 140 L N 2.227 123.429 121.223 -0.035 0.000 2.461 140 L HA 0.135 4.469 4.340 -0.010 0.000 0.272 140 L C -2.025 174.667 176.870 -0.298 0.000 1.197 140 L CA -1.897 52.710 54.840 -0.388 0.000 0.836 140 L CB 0.030 41.962 42.059 -0.211 0.000 1.105 140 L HN -0.169 nan 8.230 nan 0.000 0.477 141 P HA -0.007 nan 4.420 nan 0.000 0.261 141 P C 0.697 177.930 177.300 -0.113 0.000 1.183 141 P CA 0.878 63.856 63.100 -0.203 0.000 0.761 141 P CB 0.585 32.162 31.700 -0.205 0.000 0.785 142 G N 3.191 111.959 108.800 -0.053 0.000 2.184 142 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.264 142 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.264 142 G C 1.123 176.016 174.900 -0.011 0.000 0.975 142 G CA 0.442 45.526 45.100 -0.027 0.000 0.642 142 G HN 0.656 nan 8.290 nan 0.000 0.536 143 A N -0.013 122.803 122.820 -0.008 0.000 1.930 143 A HA 0.277 4.591 4.320 -0.010 0.000 0.215 143 A C 2.113 179.716 177.584 0.031 0.000 1.176 143 A CA 2.025 54.079 52.037 0.028 0.000 0.632 143 A CB -0.369 18.663 19.000 0.054 0.000 0.819 143 A HN 0.502 nan 8.150 nan 0.000 0.445 144 R N -0.348 120.168 120.500 0.028 0.000 2.148 144 R HA -0.138 4.196 4.340 -0.010 0.000 0.227 144 R C 0.944 177.255 176.300 0.018 0.000 1.103 144 R CA 1.601 57.719 56.100 0.031 0.000 0.983 144 R CB -0.158 30.166 30.300 0.040 0.000 0.874 144 R HN 0.413 nan 8.270 nan 0.000 0.451 145 D N 0.138 120.545 120.400 0.011 0.000 2.162 145 D HA -0.111 4.523 4.640 -0.010 0.000 0.203 145 D C 1.743 178.041 176.300 -0.003 0.000 0.967 145 D CA 0.858 54.860 54.000 0.003 0.000 0.840 145 D CB -0.081 40.720 40.800 0.001 0.000 0.972 145 D HN 0.312 nan 8.370 nan 0.000 0.482 146 Q N -0.089 119.713 119.800 0.003 0.000 2.226 146 Q HA -0.063 4.271 4.340 -0.010 0.000 0.204 146 Q C 2.095 178.087 176.000 -0.013 0.000 0.975 146 Q CA 0.670 56.474 55.803 0.000 0.000 0.866 146 Q CB 0.151 28.901 28.738 0.021 0.000 0.915 146 Q HN 0.358 nan 8.270 nan 0.000 0.440 147 L N -0.278 120.939 121.223 -0.010 0.000 2.298 147 L HA 0.059 4.393 4.340 -0.010 0.000 0.209 147 L C 0.722 177.565 176.870 -0.045 0.000 1.084 147 L CA 0.009 54.834 54.840 -0.024 0.000 0.816 147 L CB 0.126 42.183 42.059 -0.003 0.000 0.967 147 L HN -0.007 nan 8.230 nan 0.000 0.460 148 R N 1.093 121.574 120.500 -0.032 0.000 2.473 148 R HA 0.087 4.421 4.340 -0.010 0.000 0.315 148 R C 1.108 177.372 176.300 -0.061 0.000 0.972 148 R CA 0.779 56.855 56.100 -0.039 0.000 1.047 148 R CB -0.138 30.150 30.300 -0.019 0.000 0.932 148 R HN 0.370 nan 8.270 nan 0.000 0.411 149 G N 2.455 111.204 108.800 -0.085 0.000 2.175 149 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.265 149 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.265 149 G C 0.464 175.289 174.900 -0.126 0.000 0.979 149 G CA 0.897 45.935 45.100 -0.105 0.000 0.663 149 G HN 0.647 nan 8.290 nan 0.000 0.533 150 T N -0.357 114.118 114.554 -0.132 0.000 2.900 150 T HA 0.454 4.798 4.350 -0.010 0.000 0.307 150 T C 1.450 176.018 174.700 -0.221 0.000 1.065 150 T CA 0.208 62.208 62.100 -0.166 0.000 1.105 150 T CB 0.350 69.128 68.868 -0.150 0.000 0.979 150 T HN 0.193 nan 8.240 nan 0.000 0.544 151 R N 2.852 123.186 120.500 -0.276 0.000 2.468 151 R HA 0.299 4.633 4.340 -0.010 0.000 0.280 151 R C -0.105 175.902 176.300 -0.487 0.000 0.963 151 R CA -0.082 55.818 56.100 -0.333 0.000 1.083 151 R CB 0.066 30.188 30.300 -0.297 0.000 1.200 151 R HN 0.400 nan 8.270 nan 0.000 0.541 152 R N 1.044 121.227 120.500 -0.528 0.000 2.515 152 R HA 0.488 4.822 4.340 -0.010 0.000 0.291 152 R C -0.728 175.364 176.300 -0.346 0.000 1.046 152 R CA -0.452 55.154 56.100 -0.823 0.000 0.914 152 R CB 2.177 31.559 30.300 -1.531 0.000 1.191 152 R HN -0.066 nan 8.270 nan 0.000 0.435 153 I N 1.571 122.078 120.570 -0.104 0.000 2.478 153 I HA 0.404 4.568 4.170 -0.010 0.000 0.287 153 I C 0.023 176.345 176.117 0.341 0.000 1.042 153 I CA -0.968 60.398 61.300 0.110 0.000 1.067 153 I CB 1.995 39.990 38.000 -0.007 0.000 1.233 153 I HN 0.528 nan 8.210 nan 0.000 0.431 154 A N 6.916 129.954 122.820 0.364 0.000 2.316 154 A HA 0.543 4.857 4.320 -0.010 0.000 0.311 154 A C 0.032 177.677 177.584 0.102 0.000 1.339 154 A CA -0.383 51.822 52.037 0.280 0.000 0.960 154 A CB 0.230 19.422 19.000 0.320 0.000 1.152 154 A HN 0.497 nan 8.150 nan 0.000 0.547 155 V N 5.582 125.526 119.914 0.049 0.000 2.585 155 V HA 0.152 4.266 4.120 -0.010 0.000 0.296 155 V C -1.823 174.173 176.094 -0.163 0.000 1.035 155 V CA -1.002 61.252 62.300 -0.077 0.000 1.084 155 V CB 0.600 32.418 31.823 -0.008 0.000 0.953 155 V HN 0.771 nan 8.190 nan 0.000 0.483 156 P HA 0.156 nan 4.420 nan 0.000 0.269 156 P C 0.371 177.587 177.300 -0.139 0.000 1.215 156 P CA 0.065 62.922 63.100 -0.404 0.000 0.780 156 P CB 0.409 31.721 31.700 -0.647 0.000 0.898 157 G N 0.382 109.112 108.800 -0.118 0.000 2.630 157 G HA2 0.036 3.990 3.960 -0.010 0.000 0.236 157 G HA3 0.036 3.990 3.960 -0.010 0.000 0.236 157 G C 1.420 176.205 174.900 -0.192 0.000 1.248 157 G CA -0.238 44.699 45.100 -0.272 0.000 0.844 157 G HN 0.744 nan 8.290 nan 0.000 0.588 158 C N 0.073 119.325 119.300 -0.080 0.000 2.432 158 C HA -0.061 4.393 4.460 -0.010 0.000 0.277 158 C C 2.173 177.114 174.990 -0.080 0.000 1.249 158 C CA 0.887 59.849 59.018 -0.094 0.000 1.725 158 C CB -1.528 26.126 27.740 -0.143 0.000 2.028 158 C HN 0.662 nan 8.230 nan 0.000 0.477 159 Y N 2.482 122.807 120.300 0.041 0.000 2.163 159 Y HA 0.052 4.597 4.550 -0.007 0.000 0.288 159 Y C 0.284 176.111 175.900 -0.122 0.000 1.136 159 Y CA 1.668 59.775 58.100 0.011 0.000 1.147 159 Y CB -2.252 36.238 38.460 0.049 0.000 0.987 159 Y HN 0.229 nan 8.280 nan 0.000 0.509 160 P HA -0.164 nan 4.420 nan 0.000 0.216 160 P C 1.526 178.864 177.300 0.064 0.000 1.150 160 P CA 2.470 65.551 63.100 -0.032 0.000 0.843 160 P CB -0.142 31.536 31.700 -0.037 0.000 0.787 161 T N -0.579 113.994 114.554 0.032 0.000 2.674 161 T HA -0.174 4.170 4.350 -0.010 0.000 0.265 161 T C 1.905 176.665 174.700 0.099 0.000 1.039 161 T CA 1.836 63.968 62.100 0.054 0.000 1.150 161 T CB -1.048 67.814 68.868 -0.011 0.000 0.864 161 T HN 0.060 nan 8.240 nan 0.000 0.427 162 A N 1.317 124.193 122.820 0.094 0.000 1.902 162 A HA 0.167 4.481 4.320 -0.010 0.000 0.217 162 A C 2.611 180.289 177.584 0.157 0.000 1.181 162 A CA 1.898 54.008 52.037 0.121 0.000 0.623 162 A CB -1.071 18.009 19.000 0.132 0.000 0.818 162 A HN 0.516 nan 8.150 nan 0.000 0.443 163 A N -0.343 122.571 122.820 0.156 0.000 1.897 163 A HA 0.060 4.374 4.320 -0.010 0.000 0.215 163 A C 2.168 179.873 177.584 0.201 0.000 1.181 163 A CA 1.277 53.412 52.037 0.163 0.000 0.620 163 A CB -0.580 18.489 19.000 0.116 0.000 0.821 163 A HN 0.448 nan 8.150 nan 0.000 0.443 164 L N -0.509 120.841 121.223 0.211 0.000 1.989 164 L HA -0.225 4.109 4.340 -0.010 0.000 0.211 164 L C 2.592 179.731 176.870 0.447 0.000 1.071 164 L CA 1.413 56.437 54.840 0.306 0.000 0.749 164 L CB -0.686 41.539 42.059 0.278 0.000 0.890 164 L HN 0.379 nan 8.230 nan 0.000 0.431 165 L N -0.466 120.987 121.223 0.384 0.000 2.083 165 L HA -0.204 4.130 4.340 -0.010 0.000 0.209 165 L C 2.833 179.913 176.870 0.350 0.000 1.083 165 L CA 1.128 56.200 54.840 0.388 0.000 0.752 165 L CB -0.737 41.455 42.059 0.220 0.000 0.899 165 L HN 0.254 nan 8.230 nan 0.000 0.433 166 A N -0.407 122.590 122.820 0.294 0.000 1.930 166 A HA -0.081 4.233 4.320 -0.010 0.000 0.217 166 A C 2.174 180.017 177.584 0.431 0.000 1.175 166 A CA 1.428 53.651 52.037 0.308 0.000 0.627 166 A CB -0.292 18.824 19.000 0.193 0.000 0.815 166 A HN 0.405 nan 8.150 nan 0.000 0.443 167 L N -1.871 119.562 121.223 0.350 0.000 2.537 167 L HA 0.135 4.469 4.340 -0.010 0.000 0.224 167 L C 2.202 179.208 176.870 0.227 0.000 1.065 167 L CA 0.405 55.456 54.840 0.352 0.000 0.860 167 L CB -0.115 42.111 42.059 0.278 0.000 1.086 167 L HN 0.572 nan 8.230 nan 0.000 0.482 168 F N 0.967 121.009 119.950 0.154 0.000 2.234 168 F HA 0.093 4.614 4.527 -0.011 0.000 0.299 168 F C -0.865 174.869 175.800 -0.111 0.000 1.087 168 F CA 0.214 58.235 58.000 0.034 0.000 1.340 168 F CB -2.368 36.660 39.000 0.046 0.000 1.031 168 F HN 0.007 nan 8.300 nan 0.000 0.500 169 P HA -0.041 nan 4.420 nan 0.000 0.219 169 P C 1.789 178.779 177.300 -0.516 0.000 1.150 169 P CA 2.299 64.832 63.100 -0.945 0.000 0.814 169 P CB -0.223 30.400 31.700 -1.795 0.000 0.787 170 A N -0.474 122.142 122.820 -0.339 0.000 1.902 170 A HA -0.166 4.148 4.320 -0.010 0.000 0.217 170 A C 2.114 179.625 177.584 -0.122 0.000 1.181 170 A CA 1.461 53.397 52.037 -0.169 0.000 0.623 170 A CB -1.608 17.238 19.000 -0.256 0.000 0.818 170 A HN 0.153 nan 8.150 nan 0.000 0.443 171 L N -0.422 120.781 121.223 -0.034 0.000 2.072 171 L HA 0.096 4.430 4.340 -0.010 0.000 0.205 171 L C 2.676 179.553 176.870 0.011 0.000 1.079 171 L CA 1.954 56.800 54.840 0.010 0.000 0.752 171 L CB -0.910 41.192 42.059 0.071 0.000 0.906 171 L HN 0.332 nan 8.230 nan 0.000 0.436 172 A N -0.268 122.576 122.820 0.040 0.000 1.948 172 A HA -0.165 4.149 4.320 -0.010 0.000 0.220 172 A C 2.273 179.851 177.584 -0.010 0.000 1.177 172 A CA 1.833 53.894 52.037 0.040 0.000 0.636 172 A CB -1.113 17.954 19.000 0.112 0.000 0.815 172 A HN 0.543 nan 8.150 nan 0.000 0.449 173 A N -1.732 121.058 122.820 -0.051 0.000 2.238 173 A HA 0.281 4.595 4.320 -0.010 0.000 0.208 173 A C 0.801 178.355 177.584 -0.050 0.000 1.177 173 A CA 1.106 53.107 52.037 -0.060 0.000 0.804 173 A CB -0.415 18.530 19.000 -0.091 0.000 0.823 173 A HN 0.555 nan 8.150 nan 0.000 0.482 174 D N -1.985 118.390 120.400 -0.042 0.000 2.772 174 D HA -0.152 4.482 4.640 -0.010 0.000 0.233 174 D C 0.342 176.610 176.300 -0.052 0.000 1.143 174 D CA 0.871 54.849 54.000 -0.036 0.000 0.700 174 D CB -1.551 39.235 40.800 -0.023 0.000 1.076 174 D HN 0.473 nan 8.370 nan 0.000 0.430 175 L N -0.451 120.720 121.223 -0.087 0.000 2.640 175 L HA 0.289 4.623 4.340 -0.010 0.000 0.230 175 L C 1.214 177.997 176.870 -0.144 0.000 1.123 175 L CA 0.030 54.802 54.840 -0.115 0.000 0.900 175 L CB -0.085 41.886 42.059 -0.147 0.000 1.146 175 L HN 0.280 nan 8.230 nan 0.000 0.484 176 I N -4.757 115.742 120.570 -0.118 0.000 3.095 176 I HA 0.443 4.607 4.170 -0.010 0.000 0.310 176 I C -0.674 175.433 176.117 -0.017 0.000 1.196 176 I CA -0.966 60.287 61.300 -0.078 0.000 0.985 176 I CB 1.894 39.833 38.000 -0.102 0.000 1.250 176 I HN -0.151 nan 8.210 nan 0.000 0.446 177 E N 3.472 123.681 120.200 0.014 0.000 2.383 177 E HA 0.188 4.532 4.350 -0.010 0.000 0.264 177 E C -1.873 174.751 176.600 0.040 0.000 1.050 177 E CA -1.506 54.909 56.400 0.025 0.000 0.896 177 E CB 0.685 30.403 29.700 0.030 0.000 0.982 177 E HN 0.498 nan 8.360 nan 0.000 0.424 178 P HA 0.057 nan 4.420 nan 0.000 0.255 178 P C -0.670 176.660 177.300 0.050 0.000 1.301 178 P CA 0.227 63.353 63.100 0.043 0.000 0.817 178 P CB 0.245 31.965 31.700 0.032 0.000 1.259 179 A N 0.973 123.824 122.820 0.052 0.000 2.280 179 A HA 0.512 4.826 4.320 -0.010 0.000 0.320 179 A C 0.251 177.877 177.584 0.071 0.000 1.366 179 A CA -0.540 51.530 52.037 0.055 0.000 0.938 179 A CB 0.417 19.444 19.000 0.046 0.000 1.157 179 A HN 0.096 nan 8.150 nan 0.000 0.536 180 V N 0.679 120.640 119.914 0.080 0.000 2.769 180 V HA 0.911 5.025 4.120 -0.010 0.000 0.312 180 V C -0.163 175.984 176.094 0.090 0.000 1.058 180 V CA -0.396 61.963 62.300 0.099 0.000 0.952 180 V CB 1.711 33.606 31.823 0.120 0.000 1.019 180 V HN 0.615 nan 8.190 nan 0.000 0.445 181 T N 2.940 117.547 114.554 0.089 0.000 2.824 181 T HA 0.717 5.061 4.350 -0.010 0.000 0.282 181 T C -0.702 174.050 174.700 0.087 0.000 0.993 181 T CA -0.391 61.753 62.100 0.073 0.000 0.967 181 T CB 1.532 70.426 68.868 0.043 0.000 0.960 181 T HN 0.800 nan 8.240 nan 0.000 0.441 182 V N 3.343 123.322 119.914 0.108 0.000 2.531 182 V HA 0.563 4.677 4.120 -0.010 0.000 0.301 182 V C -0.611 175.509 176.094 0.043 0.000 1.034 182 V CA -0.808 61.575 62.300 0.139 0.000 0.865 182 V CB 2.009 34.006 31.823 0.290 0.000 0.995 182 V HN 0.715 nan 8.190 nan 0.000 0.424 183 V N 3.800 123.715 119.914 0.002 0.000 2.376 183 V HA 0.818 4.932 4.120 -0.010 0.000 0.287 183 V C 0.182 176.262 176.094 -0.023 0.000 1.015 183 V CA -0.418 61.827 62.300 -0.093 0.000 0.834 183 V CB 1.598 33.372 31.823 -0.082 0.000 1.001 183 V HN 1.004 nan 8.190 nan 0.000 0.428 184 A N 4.851 127.642 122.820 -0.048 0.000 2.319 184 A HA 0.825 5.139 4.320 -0.010 0.000 0.310 184 A C -0.355 177.321 177.584 0.154 0.000 1.152 184 A CA -0.612 51.506 52.037 0.136 0.000 0.783 184 A CB 1.594 20.825 19.000 0.385 0.000 1.184 184 A HN 1.278 nan 8.150 nan 0.000 0.474 185 V N 1.129 121.131 119.914 0.147 0.000 2.649 185 V HA 0.812 4.926 4.120 -0.010 0.000 0.292 185 V C 0.143 176.357 176.094 0.200 0.000 1.055 185 V CA 0.073 62.462 62.300 0.149 0.000 1.023 185 V CB 1.151 33.023 31.823 0.082 0.000 0.992 185 V HN 1.048 nan 8.190 nan 0.000 0.480 186 S N 3.082 118.908 115.700 0.210 0.000 2.541 186 S HA 0.764 5.228 4.470 -0.010 0.000 0.280 186 S C 0.195 174.850 174.600 0.091 0.000 1.112 186 S CA 0.020 58.315 58.200 0.158 0.000 0.925 186 S CB 1.389 64.729 63.200 0.235 0.000 1.067 186 S HN 1.700 nan 8.310 nan 0.000 0.479 187 G N 1.338 110.154 108.800 0.027 0.000 2.699 187 G HA2 0.301 4.255 3.960 -0.010 0.000 0.246 187 G HA3 0.301 4.255 3.960 -0.010 0.000 0.246 187 G C 1.164 176.058 174.900 -0.011 0.000 1.219 187 G CA 0.264 45.359 45.100 -0.008 0.000 0.866 187 G HN 1.031 nan 8.290 nan 0.000 0.572 188 T N -2.531 112.001 114.554 -0.037 0.000 3.067 188 T HA -0.081 4.262 4.350 -0.010 0.000 0.261 188 T C 2.384 177.062 174.700 -0.038 0.000 1.110 188 T CA 1.185 63.266 62.100 -0.032 0.000 1.113 188 T CB -0.252 68.596 68.868 -0.033 0.000 0.917 188 T HN 0.642 nan 8.240 nan 0.000 0.499 189 S N 1.355 116.979 115.700 -0.126 0.000 2.440 189 S HA 0.038 4.502 4.470 -0.010 0.000 0.238 189 S C 2.271 176.897 174.600 0.042 0.000 1.010 189 S CA 0.786 58.865 58.200 -0.201 0.000 0.972 189 S CB -1.233 61.678 63.200 -0.482 0.000 0.774 189 S HN 0.633 nan 8.310 nan 0.000 0.501 190 G N 0.925 109.751 108.800 0.042 0.000 2.509 190 G HA2 0.205 4.159 3.960 -0.010 0.000 0.218 190 G HA3 0.205 4.159 3.960 -0.010 0.000 0.218 190 G C 1.358 176.380 174.900 0.203 0.000 1.124 190 G CA 0.437 45.605 45.100 0.114 0.000 0.776 190 G HN 0.765 nan 8.290 nan 0.000 0.547 191 A N -0.472 122.418 122.820 0.115 0.000 2.218 191 A HA 0.546 4.860 4.320 -0.010 0.000 0.209 191 A C 1.527 179.095 177.584 -0.026 0.000 1.168 191 A CA 1.293 53.332 52.037 0.003 0.000 0.804 191 A CB -0.412 18.540 19.000 -0.080 0.000 0.834 191 A HN 1.709 nan 8.150 nan 0.000 0.482 192 G N -1.002 107.932 108.800 0.224 0.000 2.728 192 G HA2 -0.184 3.770 3.960 -0.010 0.000 0.294 192 G HA3 -0.184 3.770 3.960 -0.010 0.000 0.294 192 G C 0.172 175.196 174.900 0.207 0.000 1.342 192 G CA -0.038 45.246 45.100 0.307 0.000 0.866 192 G HN 0.450 nan 8.290 nan 0.000 0.534 193 R N 0.206 120.713 120.500 0.011 0.000 2.466 193 R HA 0.523 4.857 4.340 -0.010 0.000 0.279 193 R C 1.231 177.489 176.300 -0.070 0.000 0.976 193 R CA 0.631 56.635 56.100 -0.159 0.000 1.081 193 R CB -0.459 29.515 30.300 -0.542 0.000 1.215 193 R HN 1.091 nan 8.270 nan 0.000 0.546 194 A N 0.674 123.477 122.820 -0.028 0.000 2.409 194 A HA 0.406 4.720 4.320 -0.010 0.000 0.267 194 A C 0.370 177.943 177.584 -0.018 0.000 1.127 194 A CA -0.137 51.883 52.037 -0.028 0.000 0.795 194 A CB 0.485 19.464 19.000 -0.035 0.000 1.061 194 A HN 0.403 nan 8.150 nan 0.000 0.502 195 A N 4.196 127.006 122.820 -0.017 0.000 2.993 195 A HA 0.460 4.774 4.320 -0.010 0.000 0.281 195 A C 0.766 178.342 177.584 -0.013 0.000 1.847 195 A CA 0.256 52.287 52.037 -0.010 0.000 1.470 195 A CB -1.251 17.744 19.000 -0.009 0.000 1.028 195 A HN 0.824 nan 8.150 nan 0.000 0.604 196 T N 0.298 114.842 114.554 -0.017 0.000 2.929 196 T HA 0.325 4.669 4.350 -0.010 0.000 0.284 196 T C 1.504 176.193 174.700 -0.019 0.000 1.014 196 T CA -0.158 61.929 62.100 -0.022 0.000 1.051 196 T CB 1.460 70.307 68.868 -0.035 0.000 1.028 196 T HN 0.379 nan 8.240 nan 0.000 0.485 197 T N 1.925 116.468 114.554 -0.019 0.000 2.684 197 T HA -0.145 4.199 4.350 -0.010 0.000 0.267 197 T C 1.782 176.468 174.700 -0.022 0.000 1.036 197 T CA 1.893 63.983 62.100 -0.017 0.000 1.148 197 T CB -0.542 68.318 68.868 -0.014 0.000 0.863 197 T HN 0.888 nan 8.240 nan 0.000 0.436 198 D N 0.964 121.346 120.400 -0.031 0.000 2.384 198 D HA -0.068 4.566 4.640 -0.010 0.000 0.222 198 D C 1.445 177.715 176.300 -0.050 0.000 0.976 198 D CA 0.665 54.640 54.000 -0.041 0.000 0.915 198 D CB -0.533 40.236 40.800 -0.052 0.000 0.896 198 D HN 0.390 nan 8.370 nan 0.000 0.523 199 L N -0.633 120.567 121.223 -0.039 0.000 2.731 199 L HA 0.239 4.573 4.340 -0.010 0.000 0.240 199 L C 0.847 177.711 176.870 -0.010 0.000 1.120 199 L CA -0.412 54.410 54.840 -0.031 0.000 0.913 199 L CB 0.373 42.416 42.059 -0.027 0.000 1.213 199 L HN -0.037 nan 8.230 nan 0.000 0.515 200 L N 0.749 121.966 121.223 -0.010 0.000 2.525 200 L HA -0.023 4.311 4.340 -0.010 0.000 0.278 200 L C 1.767 178.634 176.870 -0.004 0.000 1.218 200 L CA 0.471 55.309 54.840 -0.003 0.000 0.878 200 L CB 0.776 42.832 42.059 -0.005 0.000 1.127 200 L HN 0.214 nan 8.230 nan 0.000 0.492 201 G N 2.620 111.420 108.800 0.001 0.000 2.505 201 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.220 201 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.220 201 G C 1.529 176.426 174.900 -0.005 0.000 1.145 201 G CA 0.945 46.044 45.100 -0.002 0.000 0.761 201 G HN 0.849 nan 8.290 nan 0.000 0.571 202 A N 0.352 123.170 122.820 -0.004 0.000 1.969 202 A HA 0.015 4.329 4.320 -0.010 0.000 0.218 202 A C 2.258 179.838 177.584 -0.007 0.000 1.169 202 A CA 1.844 53.878 52.037 -0.005 0.000 0.635 202 A CB -0.212 18.785 19.000 -0.004 0.000 0.810 202 A HN 0.344 nan 8.150 nan 0.000 0.445 203 E N -0.258 119.937 120.200 -0.008 0.000 2.072 203 E HA -0.111 4.232 4.350 -0.010 0.000 0.190 203 E C 2.291 178.884 176.600 -0.012 0.000 0.982 203 E CA 1.689 58.083 56.400 -0.011 0.000 0.803 203 E CB -0.504 29.188 29.700 -0.014 0.000 0.755 203 E HN 0.653 nan 8.360 nan 0.000 0.453 204 V N -0.713 119.193 119.914 -0.013 0.000 2.599 204 V HA 0.113 4.227 4.120 -0.010 0.000 0.245 204 V C 1.420 177.508 176.094 -0.010 0.000 1.046 204 V CA 0.158 62.449 62.300 -0.014 0.000 1.065 204 V CB -0.296 31.515 31.823 -0.020 0.000 0.703 204 V HN -0.043 nan 8.190 nan 0.000 0.464 205 I N 2.626 123.191 120.570 -0.009 0.000 2.683 205 I HA 0.412 4.576 4.170 -0.010 0.000 0.286 205 I C 1.588 177.701 176.117 -0.006 0.000 1.175 205 I CA 1.602 62.898 61.300 -0.008 0.000 1.429 205 I CB 0.374 38.369 38.000 -0.008 0.000 1.371 205 I HN 0.575 nan 8.210 nan 0.000 0.569 206 G N 3.700 112.497 108.800 -0.005 0.000 2.179 206 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.260 206 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.260 206 G C 0.233 175.131 174.900 -0.002 0.000 0.977 206 G CA 0.269 45.367 45.100 -0.003 0.000 0.641 206 G HN 0.719 nan 8.290 nan 0.000 0.533 207 S N -0.771 114.928 115.700 -0.001 0.000 2.570 207 S HA 0.914 5.378 4.470 -0.010 0.000 0.286 207 S C -0.282 174.321 174.600 0.005 0.000 1.099 207 S CA 0.690 58.890 58.200 0.001 0.000 0.913 207 S CB 1.808 65.007 63.200 -0.001 0.000 1.085 207 S HN 1.881 nan 8.310 nan 0.000 0.480 208 A N 2.871 125.697 122.820 0.010 0.000 2.449 208 A HA 0.929 5.243 4.320 -0.010 0.000 0.302 208 A C -0.906 176.693 177.584 0.026 0.000 1.048 208 A CA -0.951 51.098 52.037 0.020 0.000 0.708 208 A CB 1.239 20.250 19.000 0.018 0.000 1.274 208 A HN 0.986 nan 8.150 nan 0.000 0.410 209 R N 1.104 121.632 120.500 0.047 0.000 2.566 209 R HA 0.743 5.077 4.340 -0.010 0.000 0.271 209 R C -0.464 175.906 176.300 0.118 0.000 1.071 209 R CA -0.357 55.779 56.100 0.060 0.000 0.915 209 R CB 1.466 31.796 30.300 0.049 0.000 1.228 209 R HN 1.145 nan 8.270 nan 0.000 0.449 210 A N 2.669 125.530 122.820 0.069 0.000 2.386 210 A HA 0.545 4.859 4.320 -0.010 0.000 0.248 210 A C -0.853 176.816 177.584 0.142 0.000 1.082 210 A CA -0.300 51.760 52.037 0.038 0.000 0.789 210 A CB 0.096 19.057 19.000 -0.065 0.000 1.025 210 A HN 0.783 nan 8.150 nan 0.000 0.490 211 Y N -1.308 118.951 120.300 -0.068 0.000 2.597 211 Y HA 0.579 5.123 4.550 -0.010 0.000 0.340 211 Y C -0.068 175.815 175.900 -0.029 0.000 1.097 211 Y CA -1.539 56.542 58.100 -0.031 0.000 1.037 211 Y CB 0.979 39.442 38.460 0.005 0.000 1.305 211 Y HN 0.634 nan 8.280 nan 0.000 0.463 212 N N 1.264 119.975 118.700 0.018 0.000 2.696 212 N HA -0.211 4.523 4.740 -0.010 0.000 0.256 212 N C -0.720 174.722 175.510 -0.113 0.000 1.031 212 N CA 1.309 54.346 53.050 -0.022 0.000 0.730 212 N CB -1.167 37.365 38.487 0.074 0.000 0.894 212 N HN 0.900 nan 8.380 nan 0.000 0.544 213 I N -4.564 115.941 120.570 -0.108 0.000 2.918 213 I HA 0.662 4.826 4.170 -0.010 0.000 0.316 213 I C 1.287 177.361 176.117 -0.072 0.000 1.001 213 I CA -0.355 60.858 61.300 -0.145 0.000 1.142 213 I CB 1.365 39.285 38.000 -0.133 0.000 1.356 213 I HN 0.144 nan 8.210 nan 0.000 0.524 214 A N 2.424 125.202 122.820 -0.069 0.000 2.872 214 A HA 0.004 4.318 4.320 -0.010 0.000 0.273 214 A C 1.379 178.975 177.584 0.019 0.000 1.442 214 A CA 1.236 53.259 52.037 -0.024 0.000 0.801 214 A CB -2.264 16.721 19.000 -0.026 0.000 1.031 214 A HN 2.630 nan 8.150 nan 0.000 0.582 215 G N -3.702 105.134 108.800 0.059 0.000 2.253 215 G HA2 -0.029 3.925 3.960 -0.010 0.000 0.209 215 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.209 215 G C 1.711 176.733 174.900 0.204 0.000 0.997 215 G CA 1.223 46.407 45.100 0.140 0.000 0.640 215 G HN 2.086 nan 8.290 nan 0.000 0.496 216 V N -1.542 118.439 119.914 0.111 0.000 2.809 216 V HA 0.197 4.311 4.120 -0.010 0.000 0.256 216 V C 1.346 177.534 176.094 0.157 0.000 1.080 216 V CA 1.483 63.832 62.300 0.081 0.000 1.102 216 V CB -0.616 31.200 31.823 -0.011 0.000 0.705 216 V HN 0.538 nan 8.190 nan 0.000 0.475 217 H N 1.574 120.706 119.070 0.104 0.000 3.004 217 H HA 0.194 4.743 4.556 -0.012 0.000 0.316 217 H C 1.201 176.603 175.328 0.123 0.000 1.014 217 H CA 0.596 56.703 56.048 0.099 0.000 1.454 217 H CB 0.829 30.671 29.762 0.133 0.000 1.472 217 H HN 0.359 nan 8.280 nan 0.000 0.571 218 R N 2.784 123.174 120.500 -0.183 0.000 2.316 218 R HA -0.052 4.282 4.340 -0.010 0.000 0.202 218 R C 1.463 177.808 176.300 0.075 0.000 1.029 218 R CA 0.668 56.686 56.100 -0.137 0.000 1.018 218 R CB 0.071 30.099 30.300 -0.452 0.000 0.888 218 R HN 0.751 nan 8.270 nan 0.000 0.471 219 H N -1.138 118.094 119.070 0.270 0.000 2.529 219 H HA 0.033 4.583 4.556 -0.010 0.000 0.277 219 H C 1.501 176.727 175.328 -0.170 0.000 0.999 219 H CA 0.733 56.832 56.048 0.085 0.000 1.256 219 H CB 0.449 30.240 29.762 0.047 0.000 1.402 219 H HN 0.148 nan 8.280 nan 0.000 0.566 220 T N 1.974 116.543 114.554 0.025 0.000 2.607 220 T HA -0.133 4.211 4.350 -0.010 0.000 0.267 220 T C -0.576 174.032 174.700 -0.153 0.000 1.049 220 T CA 1.491 63.569 62.100 -0.037 0.000 1.162 220 T CB -1.132 67.807 68.868 0.117 0.000 0.863 220 T HN 0.435 nan 8.240 nan 0.000 0.424 221 P HA -0.033 nan 4.420 nan 0.000 0.222 221 P C 1.310 178.506 177.300 -0.174 0.000 1.147 221 P CA 1.100 63.996 63.100 -0.340 0.000 0.790 221 P CB 0.023 31.316 31.700 -0.678 0.000 0.780 222 E N 0.033 120.165 120.200 -0.114 0.000 2.072 222 E HA -0.115 4.229 4.350 -0.010 0.000 0.191 222 E C 2.108 178.665 176.600 -0.072 0.000 0.985 222 E CA 0.771 57.138 56.400 -0.055 0.000 0.801 222 E CB -0.429 29.284 29.700 0.022 0.000 0.750 222 E HN 0.147 nan 8.360 nan 0.000 0.452 223 I N 0.919 121.441 120.570 -0.079 0.000 2.163 223 I HA -0.294 3.870 4.170 -0.010 0.000 0.243 223 I C 2.593 178.694 176.117 -0.027 0.000 1.085 223 I CA 1.048 62.319 61.300 -0.049 0.000 1.347 223 I CB -0.445 37.508 38.000 -0.079 0.000 1.044 223 I HN 0.166 nan 8.210 nan 0.000 0.408 224 A N 0.228 123.025 122.820 -0.038 0.000 1.892 224 A HA -0.339 3.975 4.320 -0.010 0.000 0.218 224 A C 2.338 179.900 177.584 -0.036 0.000 1.188 224 A CA 2.258 54.282 52.037 -0.022 0.000 0.631 224 A CB -0.916 18.068 19.000 -0.026 0.000 0.822 224 A HN 0.542 nan 8.150 nan 0.000 0.447 225 Q N -0.879 118.879 119.800 -0.070 0.000 2.061 225 Q HA -0.160 4.174 4.340 -0.010 0.000 0.204 225 Q C 2.116 178.048 176.000 -0.112 0.000 0.984 225 Q CA 1.921 57.666 55.803 -0.096 0.000 0.846 225 Q CB -0.597 28.058 28.738 -0.138 0.000 0.902 225 Q HN 0.606 nan 8.270 nan 0.000 0.421 226 G N 0.763 109.490 108.800 -0.123 0.000 2.440 226 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.218 226 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.218 226 G C 1.363 176.247 174.900 -0.026 0.000 1.154 226 G CA 0.927 45.971 45.100 -0.093 0.000 0.767 226 G HN 0.324 nan 8.290 nan 0.000 0.552 227 L N -0.484 120.746 121.223 0.010 0.000 2.131 227 L HA 0.075 4.409 4.340 -0.010 0.000 0.206 227 L C 3.024 179.904 176.870 0.017 0.000 1.087 227 L CA 0.501 55.368 54.840 0.044 0.000 0.767 227 L CB -0.334 41.765 42.059 0.068 0.000 0.917 227 L HN 0.098 nan 8.230 nan 0.000 0.441 228 R N 0.408 120.906 120.500 -0.004 0.000 2.200 228 R HA -0.129 4.205 4.340 -0.010 0.000 0.234 228 R C 2.158 178.445 176.300 -0.022 0.000 1.127 228 R CA 1.112 57.206 56.100 -0.010 0.000 0.989 228 R CB -0.386 29.904 30.300 -0.017 0.000 0.869 228 R HN 0.346 nan 8.270 nan 0.000 0.459 229 A N 0.682 123.478 122.820 -0.039 0.000 2.167 229 A HA -0.025 4.289 4.320 -0.010 0.000 0.214 229 A C 1.873 179.431 177.584 -0.044 0.000 1.151 229 A CA 0.932 52.939 52.037 -0.051 0.000 0.735 229 A CB 0.142 19.093 19.000 -0.081 0.000 0.802 229 A HN 0.236 nan 8.150 nan 0.000 0.467 230 V N -4.678 115.222 119.914 -0.023 0.000 3.427 230 V HA 0.404 4.518 4.120 -0.010 0.000 0.305 230 V C 0.298 176.398 176.094 0.011 0.000 1.412 230 V CA 0.621 62.917 62.300 -0.006 0.000 1.086 230 V CB -0.288 31.551 31.823 0.027 0.000 0.964 230 V HN 0.231 nan 8.190 nan 0.000 0.439 231 T N -0.595 113.963 114.554 0.007 0.000 2.889 231 T HA 0.379 4.723 4.350 -0.010 0.000 0.315 231 T C -0.399 174.303 174.700 0.003 0.000 1.291 231 T CA -0.127 61.978 62.100 0.008 0.000 1.028 231 T CB 2.131 71.008 68.868 0.016 0.000 1.235 231 T HN 0.215 nan 8.240 nan 0.000 0.491 232 D N 1.554 121.956 120.400 0.003 0.000 2.348 232 D HA 0.087 4.721 4.640 -0.010 0.000 0.211 232 D C 0.792 177.095 176.300 0.005 0.000 0.998 232 D CA 0.402 54.403 54.000 0.002 0.000 0.873 232 D CB 0.387 41.187 40.800 0.001 0.000 0.925 232 D HN 0.386 nan 8.370 nan 0.000 0.524 233 R N 1.503 122.007 120.500 0.008 0.000 2.679 233 R HA 0.119 4.453 4.340 -0.010 0.000 0.269 233 R C -0.057 176.251 176.300 0.013 0.000 1.076 233 R CA -0.429 55.678 56.100 0.011 0.000 1.160 233 R CB 0.548 30.855 30.300 0.012 0.000 1.054 233 R HN -0.076 nan 8.270 nan 0.000 0.507 234 D N 1.316 121.724 120.400 0.015 0.000 2.417 234 D HA 0.064 4.697 4.640 -0.010 0.000 0.250 234 D C -0.345 175.968 176.300 0.022 0.000 1.166 234 D CA 0.244 54.255 54.000 0.017 0.000 0.881 234 D CB 0.990 41.800 40.800 0.018 0.000 1.164 234 D HN 0.030 nan 8.370 nan 0.000 0.467 235 V N 2.164 122.093 119.914 0.024 0.000 2.427 235 V HA 0.386 4.500 4.120 -0.010 0.000 0.286 235 V C 0.385 176.500 176.094 0.035 0.000 1.034 235 V CA -0.468 61.851 62.300 0.031 0.000 0.893 235 V CB 1.702 33.542 31.823 0.029 0.000 0.982 235 V HN 0.663 nan 8.190 nan 0.000 0.452 236 S N 4.505 120.231 115.700 0.042 0.000 2.536 236 S HA 0.852 5.316 4.470 -0.010 0.000 0.298 236 S C -1.195 173.440 174.600 0.058 0.000 1.083 236 S CA -0.626 57.602 58.200 0.047 0.000 0.995 236 S CB 2.088 65.315 63.200 0.044 0.000 1.058 236 S HN 0.437 nan 8.310 nan 0.000 0.488 237 V N 2.351 122.304 119.914 0.065 0.000 2.524 237 V HA 0.559 4.673 4.120 -0.010 0.000 0.297 237 V C -0.126 176.028 176.094 0.099 0.000 1.035 237 V CA -0.684 61.666 62.300 0.083 0.000 0.867 237 V CB 1.528 33.397 31.823 0.076 0.000 1.004 237 V HN 0.976 nan 8.190 nan 0.000 0.426 238 S N 5.371 121.128 115.700 0.094 0.000 2.410 238 S HA 0.654 5.118 4.470 -0.010 0.000 0.304 238 S C -1.035 173.636 174.600 0.118 0.000 1.095 238 S CA -0.323 57.926 58.200 0.081 0.000 1.089 238 S CB 0.075 63.298 63.200 0.039 0.000 0.968 238 S HN 0.567 nan 8.310 nan 0.000 0.480 239 F N 4.624 124.545 119.950 -0.049 0.000 2.477 239 F HA 0.594 5.116 4.527 -0.009 0.000 0.335 239 F C -0.556 175.140 175.800 -0.173 0.000 1.130 239 F CA -0.458 57.478 58.000 -0.107 0.000 0.948 239 F CB 1.787 40.722 39.000 -0.107 0.000 1.154 239 F HN 0.406 nan 8.300 nan 0.000 0.439 240 T N 8.010 121.962 114.554 -1.004 0.000 2.847 240 T HA 0.427 4.771 4.350 -0.010 0.000 0.291 240 T C -2.955 171.033 174.700 -1.186 0.000 0.998 240 T CA -1.303 60.236 62.100 -0.933 0.000 0.967 240 T CB 1.698 70.303 68.868 -0.438 0.000 0.954 240 T HN 0.306 nan 8.240 nan 0.000 0.441 241 P HA 0.573 nan 4.420 nan 0.000 0.292 241 P C -1.122 175.906 177.300 -0.454 0.000 1.283 241 P CA -0.704 61.779 63.100 -1.028 0.000 0.835 241 P CB 1.289 32.146 31.700 -1.404 0.000 1.017 242 V N 4.236 124.113 119.914 -0.062 0.000 2.482 242 V HA 0.273 4.387 4.120 -0.010 0.000 0.295 242 V C 0.296 176.532 176.094 0.237 0.000 1.026 242 V CA -0.692 61.667 62.300 0.097 0.000 0.856 242 V CB 1.653 33.483 31.823 0.013 0.000 1.001 242 V HN 0.418 nan 8.190 nan 0.000 0.424 243 L N 6.352 127.742 121.223 0.279 0.000 2.367 243 L HA 0.559 4.893 4.340 -0.010 0.000 0.275 243 L C -0.103 176.814 176.870 0.079 0.000 1.129 243 L CA 0.052 54.983 54.840 0.152 0.000 0.839 243 L CB 0.821 42.892 42.059 0.020 0.000 1.133 243 L HN 0.678 nan 8.230 nan 0.000 0.453 244 I N 1.245 121.850 120.570 0.059 0.000 3.042 244 I HA 0.499 4.663 4.170 -0.010 0.000 0.310 244 I C -2.405 173.720 176.117 0.013 0.000 1.117 244 I CA -2.624 58.696 61.300 0.034 0.000 1.003 244 I CB 2.110 40.132 38.000 0.036 0.000 1.228 244 I HN 0.251 nan 8.210 nan 0.000 0.443 245 P HA 0.278 nan 4.420 nan 0.000 0.232 245 P C -0.686 176.606 177.300 -0.014 0.000 1.738 245 P CA 0.191 63.287 63.100 -0.007 0.000 0.948 245 P CB -0.366 31.330 31.700 -0.006 0.000 1.943 246 A N 0.356 123.165 122.820 -0.019 0.000 2.498 246 A HA 0.530 4.844 4.320 -0.010 0.000 0.298 246 A C 1.229 178.782 177.584 -0.051 0.000 1.075 246 A CA -0.252 51.766 52.037 -0.032 0.000 0.714 246 A CB 1.031 20.015 19.000 -0.026 0.000 1.299 246 A HN 0.120 nan 8.150 nan 0.000 0.407 247 S N 0.758 116.413 115.700 -0.075 0.000 2.395 247 S HA 0.114 4.578 4.470 -0.010 0.000 0.225 247 S C 0.875 175.393 174.600 -0.136 0.000 1.027 247 S CA 0.596 58.723 58.200 -0.121 0.000 0.965 247 S CB -0.079 63.030 63.200 -0.153 0.000 0.812 247 S HN 0.693 nan 8.310 nan 0.000 0.482 248 R N 0.028 120.464 120.500 -0.107 0.000 2.854 248 R HA 0.655 4.989 4.340 -0.010 0.000 0.271 248 R C -0.547 175.712 176.300 -0.068 0.000 0.994 248 R CA -0.124 55.915 56.100 -0.101 0.000 0.945 248 R CB 1.864 32.097 30.300 -0.111 0.000 1.194 248 R HN 0.453 nan 8.270 nan 0.000 0.476 249 G N 1.294 110.055 108.800 -0.064 0.000 2.770 249 G HA2 -0.058 3.896 3.960 -0.010 0.000 0.686 249 G HA3 -0.058 3.896 3.960 -0.010 0.000 0.686 249 G C -1.142 173.746 174.900 -0.020 0.000 1.180 249 G CA -1.016 44.057 45.100 -0.046 0.000 0.767 249 G HN 0.425 nan 8.290 nan 0.000 0.646 250 I N 1.353 121.918 120.570 -0.008 0.000 2.498 250 I HA 0.574 4.738 4.170 -0.010 0.000 0.290 250 I C -0.288 175.867 176.117 0.064 0.000 1.032 250 I CA -0.978 60.348 61.300 0.043 0.000 1.073 250 I CB 1.958 39.971 38.000 0.020 0.000 1.251 250 I HN 0.554 nan 8.210 nan 0.000 0.426 251 L N 6.890 128.168 121.223 0.092 0.000 2.316 251 L HA 0.752 5.086 4.340 -0.010 0.000 0.280 251 L C -0.366 176.568 176.870 0.106 0.000 1.006 251 L CA -0.081 54.806 54.840 0.078 0.000 0.836 251 L CB 1.288 43.378 42.059 0.051 0.000 1.221 251 L HN 0.662 nan 8.230 nan 0.000 0.418 252 A N 3.204 126.091 122.820 0.112 0.000 2.260 252 A HA 0.725 5.039 4.320 -0.010 0.000 0.314 252 A C -0.269 177.361 177.584 0.078 0.000 1.257 252 A CA -0.390 51.726 52.037 0.132 0.000 0.871 252 A CB 0.562 19.668 19.000 0.177 0.000 1.166 252 A HN 0.631 nan 8.150 nan 0.000 0.522 253 T N 2.383 116.972 114.554 0.058 0.000 2.756 253 T HA 0.450 4.794 4.350 -0.010 0.000 0.290 253 T C -0.573 174.142 174.700 0.025 0.000 0.985 253 T CA -0.092 62.017 62.100 0.014 0.000 0.955 253 T CB 0.041 68.906 68.868 -0.004 0.000 0.930 253 T HN 0.659 nan 8.240 nan 0.000 0.451 254 C N 3.579 122.882 119.300 0.006 0.000 2.408 254 C HA 0.899 5.353 4.460 -0.010 0.000 0.321 254 C C 0.552 175.544 174.990 0.004 0.000 1.245 254 C CA -0.925 58.119 59.018 0.044 0.000 1.523 254 C CB 0.710 28.505 27.740 0.093 0.000 2.178 254 C HN 1.018 nan 8.230 nan 0.000 0.488 255 T N -0.135 114.452 114.554 0.056 0.000 2.900 255 T HA 0.918 5.262 4.350 -0.010 0.000 0.303 255 T C -0.837 173.943 174.700 0.135 0.000 1.142 255 T CA -0.427 61.709 62.100 0.059 0.000 1.007 255 T CB 1.977 70.858 68.868 0.022 0.000 1.156 255 T HN 1.544 nan 8.240 nan 0.000 0.490 256 A N 1.472 124.405 122.820 0.189 0.000 2.608 256 A HA 0.788 5.102 4.320 -0.010 0.000 0.292 256 A C -0.564 177.118 177.584 0.162 0.000 1.066 256 A CA -1.133 51.004 52.037 0.167 0.000 0.676 256 A CB 1.399 20.508 19.000 0.182 0.000 1.277 256 A HN 1.152 nan 8.150 nan 0.000 0.413 257 R N 0.350 120.912 120.500 0.103 0.000 2.590 257 R HA 0.504 4.838 4.340 -0.010 0.000 0.274 257 R C -0.193 176.152 176.300 0.075 0.000 1.061 257 R CA 1.196 57.345 56.100 0.082 0.000 1.081 257 R CB 0.487 30.819 30.300 0.054 0.000 0.984 257 R HN 0.874 nan 8.270 nan 0.000 0.448 258 T N 2.409 117.005 114.554 0.070 0.000 2.894 258 T HA 0.407 4.751 4.350 -0.010 0.000 0.309 258 T C -0.419 174.300 174.700 0.031 0.000 1.208 258 T CA -0.811 61.312 62.100 0.038 0.000 1.016 258 T CB 1.207 70.098 68.868 0.039 0.000 1.192 258 T HN 0.773 nan 8.240 nan 0.000 0.491 259 R N 1.506 122.012 120.500 0.011 0.000 2.596 259 R HA 0.371 4.704 4.340 -0.010 0.000 0.369 259 R C -0.047 176.256 176.300 0.004 0.000 1.042 259 R CA -0.345 55.762 56.100 0.011 0.000 1.120 259 R CB 0.863 31.167 30.300 0.008 0.000 1.353 259 R HN 0.351 nan 8.270 nan 0.000 0.564 260 S N 2.258 117.955 115.700 -0.004 0.000 2.578 260 S HA 0.395 4.859 4.470 -0.010 0.000 0.283 260 S C -2.240 172.364 174.600 0.006 0.000 1.195 260 S CA -1.290 56.903 58.200 -0.013 0.000 1.050 260 S CB 1.302 64.476 63.200 -0.043 0.000 1.012 260 S HN -0.000 nan 8.310 nan 0.000 0.511 261 P HA 0.107 nan 4.420 nan 0.000 0.272 261 P C 0.948 178.265 177.300 0.028 0.000 1.223 261 P CA -0.566 62.544 63.100 0.018 0.000 0.784 261 P CB 0.428 32.134 31.700 0.011 0.000 0.923 262 L N 3.117 124.364 121.223 0.041 0.000 2.043 262 L HA -0.244 4.090 4.340 -0.010 0.000 0.212 262 L C 2.321 179.216 176.870 0.042 0.000 1.075 262 L CA 2.759 57.631 54.840 0.054 0.000 0.752 262 L CB -1.612 40.473 42.059 0.042 0.000 0.891 262 L HN 0.513 nan 8.230 nan 0.000 0.432 263 S N -1.579 114.137 115.700 0.026 0.000 2.382 263 S HA -0.294 4.170 4.470 -0.010 0.000 0.228 263 S C 2.022 176.634 174.600 0.021 0.000 1.027 263 S CA 1.328 59.540 58.200 0.020 0.000 0.991 263 S CB -0.686 62.521 63.200 0.011 0.000 0.823 263 S HN 0.716 nan 8.310 nan 0.000 0.469 264 Q N 0.410 120.219 119.800 0.015 0.000 2.123 264 Q HA 0.080 4.414 4.340 -0.010 0.000 0.199 264 Q C 2.128 178.139 176.000 0.019 0.000 0.966 264 Q CA 1.167 56.974 55.803 0.007 0.000 0.845 264 Q CB -0.202 28.532 28.738 -0.007 0.000 0.907 264 Q HN 0.640 nan 8.270 nan 0.000 0.439 265 L N -0.213 121.030 121.223 0.033 0.000 2.072 265 L HA -0.119 4.215 4.340 -0.010 0.000 0.205 265 L C 2.626 179.609 176.870 0.189 0.000 1.079 265 L CA 0.960 55.843 54.840 0.070 0.000 0.752 265 L CB -0.313 41.764 42.059 0.029 0.000 0.906 265 L HN 0.123 nan 8.230 nan 0.000 0.436 266 R N -0.050 120.523 120.500 0.123 0.000 2.096 266 R HA -0.209 4.125 4.340 -0.010 0.000 0.240 266 R C 2.334 178.707 176.300 0.122 0.000 1.139 266 R CA 1.609 57.779 56.100 0.116 0.000 0.952 266 R CB -0.611 29.721 30.300 0.054 0.000 0.854 266 R HN 0.384 nan 8.270 nan 0.000 0.436 267 A N 0.890 123.750 122.820 0.067 0.000 1.972 267 A HA -0.112 4.202 4.320 -0.010 0.000 0.219 267 A C 2.296 179.888 177.584 0.014 0.000 1.169 267 A CA 1.683 53.738 52.037 0.031 0.000 0.635 267 A CB -0.437 18.565 19.000 0.003 0.000 0.810 267 A HN 0.436 nan 8.150 nan 0.000 0.446 268 A N -1.589 121.243 122.820 0.020 0.000 1.968 268 A HA 0.011 4.325 4.320 -0.010 0.000 0.217 268 A C 2.035 179.472 177.584 -0.244 0.000 1.169 268 A CA 1.304 53.282 52.037 -0.099 0.000 0.638 268 A CB -0.651 18.273 19.000 -0.127 0.000 0.812 268 A HN 0.596 nan 8.150 nan 0.000 0.446 269 Y N 0.672 120.895 120.300 -0.129 0.000 2.184 269 Y HA -0.143 4.401 4.550 -0.011 0.000 0.290 269 Y C 2.632 178.494 175.900 -0.064 0.000 1.129 269 Y CA 1.399 59.412 58.100 -0.145 0.000 1.144 269 Y CB -0.054 38.412 38.460 0.009 0.000 0.995 269 Y HN 0.346 nan 8.280 nan 0.000 0.513 270 E N 0.664 120.940 120.200 0.126 0.000 2.058 270 E HA -0.261 4.083 4.350 -0.010 0.000 0.194 270 E C 1.973 178.646 176.600 0.121 0.000 0.997 270 E CA 1.239 57.707 56.400 0.114 0.000 0.801 270 E CB -0.379 29.356 29.700 0.058 0.000 0.746 270 E HN 0.440 nan 8.360 nan 0.000 0.450 271 K N 0.785 121.202 120.400 0.029 0.000 2.032 271 K HA -0.139 4.175 4.320 -0.010 0.000 0.209 271 K C 2.203 178.885 176.600 0.136 0.000 1.048 271 K CA 1.407 57.724 56.287 0.050 0.000 0.927 271 K CB -0.121 32.354 32.500 -0.042 0.000 0.712 271 K HN 0.108 nan 8.250 nan 0.000 0.441 272 A N -0.349 122.383 122.820 -0.145 0.000 1.929 272 A HA -0.112 4.202 4.320 -0.010 0.000 0.216 272 A C 1.293 178.802 177.584 -0.126 0.000 1.176 272 A CA 1.161 53.026 52.037 -0.287 0.000 0.628 272 A CB -0.312 18.182 19.000 -0.845 0.000 0.816 272 A HN 0.393 nan 8.150 nan 0.000 0.444 273 Y N -0.439 119.904 120.300 0.071 0.000 2.445 273 Y HA 0.070 4.614 4.550 -0.011 0.000 0.247 273 Y C 2.099 178.010 175.900 0.018 0.000 1.129 273 Y CA -0.402 57.726 58.100 0.047 0.000 1.251 273 Y CB -0.634 37.866 38.460 0.067 0.000 1.176 273 Y HN 0.679 nan 8.280 nan 0.000 0.522 274 H N -0.898 118.263 119.070 0.150 0.000 2.390 274 H HA -0.013 4.537 4.556 -0.010 0.000 0.298 274 H C 1.365 176.744 175.328 0.085 0.000 1.106 274 H CA 1.604 57.709 56.048 0.094 0.000 1.297 274 H CB -0.332 29.461 29.762 0.052 0.000 1.375 274 H HN 0.197 nan 8.280 nan 0.000 0.509 275 A N 1.224 123.740 122.820 -0.506 0.000 2.500 275 A HA 0.112 4.426 4.320 -0.010 0.000 0.267 275 A C 0.210 177.724 177.584 -0.118 0.000 1.290 275 A CA -0.428 51.439 52.037 -0.283 0.000 0.928 275 A CB 0.233 19.009 19.000 -0.374 0.000 1.066 275 A HN 0.213 nan 8.150 nan 0.000 0.516 276 E N 1.207 121.391 120.200 -0.028 0.000 2.130 276 E HA 0.175 4.519 4.350 -0.010 0.000 0.284 276 E C -1.731 174.852 176.600 -0.028 0.000 1.018 276 E CA -1.942 54.475 56.400 0.028 0.000 0.817 276 E CB 1.272 31.065 29.700 0.155 0.000 1.078 276 E HN 0.240 nan 8.360 nan 0.000 0.396 277 P HA -0.105 nan 4.420 nan 0.000 0.218 277 P C 0.842 177.932 177.300 -0.350 0.000 1.149 277 P CA 1.081 63.989 63.100 -0.319 0.000 0.817 277 P CB 0.126 31.483 31.700 -0.571 0.000 0.785 278 F N -0.724 119.249 119.950 0.039 0.000 2.754 278 F HA 0.136 4.657 4.527 -0.010 0.000 0.297 278 F C 1.322 177.143 175.800 0.035 0.000 1.122 278 F CA -0.181 57.842 58.000 0.039 0.000 1.400 278 F CB -0.254 38.763 39.000 0.029 0.000 1.117 278 F HN -0.210 nan 8.300 nan 0.000 0.587 279 I N 0.322 120.966 120.570 0.123 0.000 2.315 279 I HA 0.080 4.244 4.170 -0.010 0.000 0.291 279 I C -0.825 175.343 176.117 0.084 0.000 1.006 279 I CA -1.086 60.202 61.300 -0.019 0.000 1.265 279 I CB 0.066 37.824 38.000 -0.403 0.000 1.387 279 I HN -0.019 nan 8.210 nan 0.000 0.475 280 Y N 6.952 127.220 120.300 -0.054 0.000 2.328 280 Y HA 0.489 5.033 4.550 -0.010 0.000 0.333 280 Y C -0.535 175.297 175.900 -0.113 0.000 0.958 280 Y CA -0.764 57.261 58.100 -0.125 0.000 1.167 280 Y CB 1.243 39.506 38.460 -0.329 0.000 1.151 280 Y HN 0.416 nan 8.280 nan 0.000 0.470 281 L N 7.003 128.012 121.223 -0.357 0.000 2.361 281 L HA 0.153 4.487 4.340 -0.010 0.000 0.278 281 L C 0.017 176.543 176.870 -0.573 0.000 1.113 281 L CA -0.338 54.322 54.840 -0.301 0.000 0.849 281 L CB 0.244 42.236 42.059 -0.110 0.000 1.155 281 L HN 0.580 nan 8.230 nan 0.000 0.452 282 M N 4.558 123.970 119.600 -0.314 0.000 2.249 282 M HA 0.153 4.627 4.480 -0.010 0.000 0.340 282 M C -2.015 174.158 176.300 -0.211 0.000 1.166 282 M CA -2.145 53.014 55.300 -0.235 0.000 1.115 282 M CB -0.658 31.912 32.600 -0.049 0.000 1.606 282 M HN 0.208 nan 8.290 nan 0.000 0.448 283 P HA 0.093 nan 4.420 nan 0.000 0.268 283 P C -0.735 176.539 177.300 -0.043 0.000 1.204 283 P CA -0.159 62.895 63.100 -0.076 0.000 0.768 283 P CB 0.044 31.736 31.700 -0.013 0.000 0.842 284 E N 2.232 122.409 120.200 -0.038 0.000 3.556 284 E HA 0.039 4.383 4.350 -0.010 0.000 0.291 284 E C 1.568 178.160 176.600 -0.013 0.000 0.761 284 E CA 1.914 58.300 56.400 -0.023 0.000 1.045 284 E CB -1.453 28.238 29.700 -0.016 0.000 0.825 284 E HN 0.797 nan 8.360 nan 0.000 0.541 285 G N 2.304 111.095 108.800 -0.014 0.000 2.162 285 G HA2 -0.372 3.582 3.960 -0.010 0.000 0.260 285 G HA3 -0.372 3.582 3.960 -0.010 0.000 0.260 285 G C 0.091 174.991 174.900 0.001 0.000 0.976 285 G CA 0.392 45.488 45.100 -0.007 0.000 0.655 285 G HN 0.483 nan 8.290 nan 0.000 0.533 286 Q N -0.749 119.052 119.800 0.003 0.000 2.257 286 Q HA 0.802 5.136 4.340 -0.010 0.000 0.262 286 Q C -0.013 175.998 176.000 0.017 0.000 0.997 286 Q CA -0.634 55.182 55.803 0.021 0.000 0.873 286 Q CB 1.777 30.542 28.738 0.045 0.000 1.312 286 Q HN 0.345 nan 8.270 nan 0.000 0.450 287 L N 2.058 123.301 121.223 0.032 0.000 2.370 287 L HA 0.573 4.907 4.340 -0.010 0.000 0.266 287 L C -2.330 174.583 176.870 0.072 0.000 1.002 287 L CA -2.410 52.449 54.840 0.031 0.000 0.818 287 L CB 1.821 43.887 42.059 0.011 0.000 1.325 287 L HN 0.397 nan 8.230 nan 0.000 0.418 288 P HA 0.172 nan 4.420 nan 0.000 0.269 288 P C -1.379 175.971 177.300 0.084 0.000 1.215 288 P CA -0.243 62.940 63.100 0.138 0.000 0.780 288 P CB 0.429 32.205 31.700 0.127 0.000 0.898 289 R N -0.732 119.811 120.500 0.072 0.000 2.651 289 R HA 0.454 4.788 4.340 -0.010 0.000 0.278 289 R C 0.555 176.843 176.300 -0.019 0.000 1.010 289 R CA -0.725 55.390 56.100 0.024 0.000 0.896 289 R CB 0.610 30.924 30.300 0.023 0.000 1.211 289 R HN 0.412 nan 8.270 nan 0.000 0.456 290 T N -1.020 113.520 114.554 -0.023 0.000 2.951 290 T HA -0.043 4.301 4.350 -0.010 0.000 0.268 290 T C 1.935 176.593 174.700 -0.071 0.000 1.073 290 T CA 1.129 63.198 62.100 -0.052 0.000 1.134 290 T CB -0.336 68.513 68.868 -0.031 0.000 0.884 290 T HN 0.760 nan 8.240 nan 0.000 0.479 291 G N 1.182 109.952 108.800 -0.051 0.000 2.448 291 G HA2 0.058 4.011 3.960 -0.010 0.000 0.219 291 G HA3 0.058 4.011 3.960 -0.010 0.000 0.219 291 G C 1.779 176.637 174.900 -0.071 0.000 1.127 291 G CA 0.629 45.697 45.100 -0.053 0.000 0.766 291 G HN 0.740 nan 8.290 nan 0.000 0.552 292 A N 0.272 123.040 122.820 -0.087 0.000 2.066 292 A HA 0.201 4.515 4.320 -0.010 0.000 0.218 292 A C 2.366 179.813 177.584 -0.228 0.000 1.157 292 A CA 1.823 53.791 52.037 -0.116 0.000 0.670 292 A CB -0.228 18.731 19.000 -0.068 0.000 0.804 292 A HN 0.876 nan 8.150 nan 0.000 0.453 293 V N -3.450 116.297 119.914 -0.277 0.000 3.578 293 V HA 0.304 4.418 4.120 -0.010 0.000 0.290 293 V C 0.401 176.406 176.094 -0.148 0.000 1.376 293 V CA -0.790 61.344 62.300 -0.276 0.000 1.083 293 V CB -0.688 30.936 31.823 -0.331 0.000 0.911 293 V HN 0.194 nan 8.190 nan 0.000 0.433 294 I N 3.450 123.950 120.570 -0.117 0.000 2.742 294 I HA 0.375 4.539 4.170 -0.010 0.000 0.287 294 I C 1.594 177.664 176.117 -0.078 0.000 1.186 294 I CA 1.661 62.906 61.300 -0.090 0.000 1.417 294 I CB -0.443 37.510 38.000 -0.078 0.000 1.377 294 I HN 0.598 nan 8.210 nan 0.000 0.556 295 G N 4.438 113.192 108.800 -0.076 0.000 2.141 295 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.242 295 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.242 295 G C 0.244 175.112 174.900 -0.052 0.000 0.982 295 G CA 0.368 45.431 45.100 -0.062 0.000 0.662 295 G HN 0.981 nan 8.290 nan 0.000 0.527 296 S N -1.493 114.170 115.700 -0.060 0.000 2.634 296 S HA 0.668 5.132 4.470 -0.010 0.000 0.296 296 S C 0.203 174.762 174.600 -0.069 0.000 1.104 296 S CA -0.017 58.160 58.200 -0.038 0.000 0.920 296 S CB 1.959 65.146 63.200 -0.021 0.000 1.111 296 S HN 0.316 nan 8.310 nan 0.000 0.493 297 N N 0.355 119.009 118.700 -0.078 0.000 2.276 297 N HA 0.366 5.099 4.740 -0.010 0.000 0.212 297 N C 0.011 175.413 175.510 -0.181 0.000 1.127 297 N CA 0.019 52.914 53.050 -0.258 0.000 0.834 297 N CB 0.091 38.219 38.487 -0.597 0.000 1.014 297 N HN 0.816 nan 8.380 nan 0.000 0.491 298 A N -0.152 122.682 122.820 0.023 0.000 2.302 298 A HA 0.777 5.091 4.320 -0.010 0.000 0.285 298 A C -0.281 177.361 177.584 0.097 0.000 1.105 298 A CA -0.542 51.591 52.037 0.159 0.000 0.816 298 A CB 0.744 19.878 19.000 0.223 0.000 1.067 298 A HN 0.293 nan 8.150 nan 0.000 0.489 299 A N 1.503 124.428 122.820 0.174 0.000 2.318 299 A HA 0.621 4.935 4.320 -0.010 0.000 0.317 299 A C -0.533 177.238 177.584 0.312 0.000 1.159 299 A CA -0.458 51.668 52.037 0.148 0.000 0.799 299 A CB 0.328 19.365 19.000 0.061 0.000 1.194 299 A HN 0.927 nan 8.150 nan 0.000 0.479 300 H N 2.195 121.311 119.070 0.077 0.000 2.519 300 H HA 0.527 5.077 4.556 -0.010 0.000 0.316 300 H C -0.940 174.432 175.328 0.072 0.000 1.065 300 H CA -0.310 55.814 56.048 0.128 0.000 1.264 300 H CB 1.355 31.203 29.762 0.142 0.000 1.413 300 H HN 0.525 nan 8.280 nan 0.000 0.465 301 I N 2.484 123.131 120.570 0.129 0.000 2.498 301 I HA 0.484 4.648 4.170 -0.010 0.000 0.290 301 I C -0.497 175.616 176.117 -0.007 0.000 1.032 301 I CA -0.679 60.657 61.300 0.061 0.000 1.073 301 I CB 1.963 40.015 38.000 0.087 0.000 1.251 301 I HN 0.546 nan 8.210 nan 0.000 0.426 302 A N 5.728 128.520 122.820 -0.048 0.000 2.401 302 A HA 0.905 5.219 4.320 -0.010 0.000 0.310 302 A C -0.796 176.670 177.584 -0.197 0.000 1.075 302 A CA -0.611 51.365 52.037 -0.102 0.000 0.746 302 A CB 1.892 20.852 19.000 -0.067 0.000 1.277 302 A HN 0.600 nan 8.150 nan 0.000 0.425 303 V N -1.533 118.236 119.914 -0.241 0.000 2.864 303 V HA 1.037 5.151 4.120 -0.010 0.000 0.314 303 V C -0.115 175.853 176.094 -0.210 0.000 1.073 303 V CA -0.209 61.888 62.300 -0.337 0.000 0.956 303 V CB 1.140 32.732 31.823 -0.385 0.000 1.023 303 V HN 2.274 nan 8.190 nan 0.000 0.435 304 A N 2.261 124.930 122.820 -0.251 0.000 2.610 304 A HA 0.881 5.194 4.320 -0.010 0.000 0.291 304 A C -1.398 176.154 177.584 -0.053 0.000 1.086 304 A CA -0.571 51.397 52.037 -0.116 0.000 0.677 304 A CB 1.944 20.874 19.000 -0.117 0.000 1.278 304 A HN 1.537 nan 8.150 nan 0.000 0.414 305 V N 1.659 121.586 119.914 0.021 0.000 2.487 305 V HA 0.408 4.522 4.120 -0.010 0.000 0.298 305 V C -1.007 175.102 176.094 0.026 0.000 1.028 305 V CA -0.479 61.863 62.300 0.070 0.000 0.860 305 V CB 1.782 33.667 31.823 0.102 0.000 0.991 305 V HN 0.872 nan 8.190 nan 0.000 0.427 306 D N 3.760 124.174 120.400 0.024 0.000 2.441 306 D HA 0.212 4.846 4.640 -0.010 0.000 0.221 306 D C 1.065 177.380 176.300 0.025 0.000 1.156 306 D CA -0.038 53.969 54.000 0.013 0.000 0.896 306 D CB 1.142 41.944 40.800 0.003 0.000 1.028 306 D HN 0.633 nan 8.370 nan 0.000 0.509 307 E N 2.063 122.276 120.200 0.021 0.000 2.031 307 E HA -0.171 4.173 4.350 -0.010 0.000 0.193 307 E C 0.817 177.428 176.600 0.018 0.000 0.994 307 E CA 0.969 57.382 56.400 0.022 0.000 0.800 307 E CB 0.240 29.951 29.700 0.017 0.000 0.752 307 E HN 0.512 nan 8.360 nan 0.000 0.447 308 D N 0.328 120.736 120.400 0.013 0.000 2.190 308 D HA -0.151 4.483 4.640 -0.010 0.000 0.200 308 D C 1.363 177.670 176.300 0.013 0.000 0.992 308 D CA 1.273 55.279 54.000 0.011 0.000 0.854 308 D CB -0.084 40.720 40.800 0.007 0.000 0.936 308 D HN 0.168 nan 8.370 nan 0.000 0.462 309 A N -0.094 122.736 122.820 0.015 0.000 2.348 309 A HA 0.036 4.350 4.320 -0.010 0.000 0.224 309 A C 0.366 177.966 177.584 0.027 0.000 1.227 309 A CA -0.077 51.971 52.037 0.018 0.000 0.885 309 A CB 0.189 19.197 19.000 0.014 0.000 0.933 309 A HN -0.105 nan 8.150 nan 0.000 0.506 310 Q N 0.421 120.240 119.800 0.030 0.000 2.416 310 Q HA -0.154 4.180 4.340 -0.010 0.000 0.319 310 Q C -0.541 175.496 176.000 0.061 0.000 1.318 310 Q CA 1.583 57.410 55.803 0.041 0.000 0.915 310 Q CB -2.733 26.025 28.738 0.034 0.000 1.184 310 Q HN 0.520 nan 8.270 nan 0.000 0.444 311 T N 0.578 115.173 114.554 0.069 0.000 2.841 311 T HA 0.546 4.890 4.350 -0.010 0.000 0.285 311 T C -0.498 174.285 174.700 0.138 0.000 0.991 311 T CA -0.612 61.542 62.100 0.091 0.000 0.966 311 T CB 0.769 69.667 68.868 0.049 0.000 0.962 311 T HN 0.244 nan 8.240 nan 0.000 0.438 312 F N 4.548 124.504 119.950 0.009 0.000 2.427 312 F HA 0.593 5.114 4.527 -0.011 0.000 0.352 312 F C -0.624 175.175 175.800 -0.000 0.000 1.100 312 F CA -0.749 57.253 58.000 0.003 0.000 1.191 312 F CB 0.591 39.602 39.000 0.019 0.000 1.128 312 F HN 0.241 nan 8.300 nan 0.000 0.533 313 V N 6.028 125.509 119.914 -0.722 0.000 2.444 313 V HA 0.749 4.863 4.120 -0.010 0.000 0.294 313 V C -0.283 175.262 176.094 -0.915 0.000 1.022 313 V CA -0.742 61.191 62.300 -0.612 0.000 0.850 313 V CB 0.956 32.600 31.823 -0.298 0.000 0.992 313 V HN 1.029 nan 8.190 nan 0.000 0.426 314 A N 6.099 128.514 122.820 -0.674 0.000 2.331 314 A HA 0.913 5.227 4.320 -0.010 0.000 0.320 314 A C -0.815 176.662 177.584 -0.178 0.000 1.138 314 A CA -0.516 51.259 52.037 -0.437 0.000 0.790 314 A CB 0.849 19.704 19.000 -0.242 0.000 1.206 314 A HN 0.783 nan 8.150 nan 0.000 0.470 315 I N 1.951 122.445 120.570 -0.127 0.000 2.378 315 I HA 0.577 4.741 4.170 -0.010 0.000 0.291 315 I C 0.364 176.489 176.117 0.014 0.000 0.992 315 I CA -0.246 61.029 61.300 -0.041 0.000 1.154 315 I CB 1.993 39.969 38.000 -0.040 0.000 1.315 315 I HN 0.705 nan 8.210 nan 0.000 0.448 316 A N 5.209 128.062 122.820 0.055 0.000 2.343 316 A HA 0.887 5.201 4.320 -0.010 0.000 0.308 316 A C -0.587 177.044 177.584 0.079 0.000 1.092 316 A CA -0.556 51.531 52.037 0.084 0.000 0.751 316 A CB 1.353 20.416 19.000 0.105 0.000 1.203 316 A HN 0.754 nan 8.150 nan 0.000 0.452 317 A N 2.655 125.523 122.820 0.080 0.000 2.292 317 A HA 0.816 5.130 4.320 -0.010 0.000 0.319 317 A C -0.147 177.443 177.584 0.010 0.000 1.206 317 A CA -0.439 51.621 52.037 0.038 0.000 0.835 317 A CB 0.074 19.082 19.000 0.012 0.000 1.164 317 A HN 1.582 nan 8.150 nan 0.000 0.505 318 I N -1.218 119.345 120.570 -0.012 0.000 3.095 318 I HA 0.505 4.669 4.170 -0.010 0.000 0.310 318 I C -1.026 175.054 176.117 -0.061 0.000 1.196 318 I CA -1.008 60.268 61.300 -0.040 0.000 0.985 318 I CB 2.166 40.152 38.000 -0.024 0.000 1.250 318 I HN 0.441 nan 8.210 nan 0.000 0.446 319 D N 3.598 123.951 120.400 -0.080 0.000 2.336 319 D HA 0.040 4.674 4.640 -0.010 0.000 0.249 319 D C 1.118 177.371 176.300 -0.079 0.000 1.213 319 D CA -0.045 53.906 54.000 -0.082 0.000 0.870 319 D CB 0.814 41.560 40.800 -0.090 0.000 1.076 319 D HN 0.751 nan 8.370 nan 0.000 0.483 320 N N 4.668 123.320 118.700 -0.079 0.000 2.258 320 N HA -0.212 4.522 4.740 -0.010 0.000 0.187 320 N C 1.513 176.982 175.510 -0.069 0.000 1.012 320 N CA 0.938 53.937 53.050 -0.085 0.000 0.870 320 N CB -0.169 38.256 38.487 -0.102 0.000 0.977 320 N HN 0.507 nan 8.380 nan 0.000 0.434 321 L N 0.021 121.202 121.223 -0.070 0.000 2.477 321 L HA 0.107 4.441 4.340 -0.010 0.000 0.220 321 L C 1.773 178.602 176.870 -0.068 0.000 1.106 321 L CA -0.027 54.779 54.840 -0.057 0.000 0.851 321 L CB 0.247 42.267 42.059 -0.064 0.000 0.994 321 L HN -0.007 nan 8.230 nan 0.000 0.462 322 V N -0.846 119.018 119.914 -0.083 0.000 3.263 322 V HA -0.023 4.091 4.120 -0.010 0.000 0.208 322 V C 2.033 178.056 176.094 -0.117 0.000 1.184 322 V CA 0.495 62.736 62.300 -0.099 0.000 1.341 322 V CB -0.379 31.381 31.823 -0.105 0.000 1.238 322 V HN 0.101 nan 8.190 nan 0.000 0.504 323 K N 1.624 121.944 120.400 -0.133 0.000 2.160 323 K HA -0.122 4.192 4.320 -0.010 0.000 0.206 323 K C 1.721 178.260 176.600 -0.102 0.000 1.047 323 K CA 1.787 57.989 56.287 -0.142 0.000 0.930 323 K CB -0.995 31.432 32.500 -0.121 0.000 0.720 323 K HN 0.534 nan 8.250 nan 0.000 0.450 324 G N -1.909 106.841 108.800 -0.084 0.000 2.813 324 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.209 324 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.209 324 G C 0.608 175.468 174.900 -0.066 0.000 1.150 324 G CA 0.977 46.032 45.100 -0.074 0.000 0.785 324 G HN 0.412 nan 8.290 nan 0.000 0.535 325 T N -0.677 113.839 114.554 -0.063 0.000 3.368 325 T HA 0.332 4.676 4.350 -0.010 0.000 0.118 325 T C 2.281 176.959 174.700 -0.037 0.000 0.788 325 T CA 0.532 62.608 62.100 -0.041 0.000 0.733 325 T CB -0.512 68.343 68.868 -0.022 0.000 1.236 325 T HN 0.079 nan 8.240 nan 0.000 0.259 326 A N 0.993 123.786 122.820 -0.046 0.000 2.014 326 A HA 0.356 4.670 4.320 -0.010 0.000 0.218 326 A C 2.227 179.776 177.584 -0.057 0.000 1.163 326 A CA 1.952 53.956 52.037 -0.056 0.000 0.652 326 A CB -1.213 17.731 19.000 -0.094 0.000 0.808 326 A HN 0.586 nan 8.150 nan 0.000 0.449 327 G N -0.439 108.310 108.800 -0.084 0.000 2.394 327 G HA2 0.101 4.055 3.960 -0.010 0.000 0.215 327 G HA3 0.101 4.055 3.960 -0.010 0.000 0.215 327 G C 1.732 176.559 174.900 -0.121 0.000 1.165 327 G CA 1.136 46.165 45.100 -0.118 0.000 0.784 327 G HN 0.685 nan 8.290 nan 0.000 0.535 328 A N 1.484 124.235 122.820 -0.115 0.000 1.892 328 A HA 0.135 4.449 4.320 -0.010 0.000 0.218 328 A C 2.838 180.414 177.584 -0.014 0.000 1.188 328 A CA 2.551 54.534 52.037 -0.089 0.000 0.631 328 A CB -0.975 17.965 19.000 -0.100 0.000 0.822 328 A HN 0.840 nan 8.150 nan 0.000 0.447 329 A N -0.768 122.075 122.820 0.039 0.000 1.883 329 A HA -0.055 4.259 4.320 -0.010 0.000 0.217 329 A C 2.268 179.995 177.584 0.239 0.000 1.186 329 A CA 2.048 54.184 52.037 0.165 0.000 0.624 329 A CB -0.980 18.199 19.000 0.299 0.000 0.822 329 A HN 0.450 nan 8.150 nan 0.000 0.444 330 V N -0.368 119.664 119.914 0.197 0.000 2.379 330 V HA -0.281 3.833 4.120 -0.010 0.000 0.245 330 V C 2.668 178.870 176.094 0.179 0.000 1.044 330 V CA 2.147 64.581 62.300 0.224 0.000 1.036 330 V CB -0.822 31.096 31.823 0.158 0.000 0.664 330 V HN 0.733 nan 8.190 nan 0.000 0.453 331 Q N 0.066 119.923 119.800 0.096 0.000 2.077 331 Q HA -0.246 4.088 4.340 -0.010 0.000 0.206 331 Q C 2.377 178.438 176.000 0.101 0.000 0.989 331 Q CA 2.445 58.310 55.803 0.103 0.000 0.853 331 Q CB -0.141 28.605 28.738 0.014 0.000 0.907 331 Q HN 0.644 nan 8.270 nan 0.000 0.418 332 S N 0.248 115.982 115.700 0.056 0.000 2.406 332 S HA -0.125 4.339 4.470 -0.010 0.000 0.228 332 S C 1.712 176.305 174.600 -0.012 0.000 1.020 332 S CA 1.145 59.357 58.200 0.019 0.000 0.965 332 S CB -0.225 62.971 63.200 -0.006 0.000 0.798 332 S HN 0.458 nan 8.310 nan 0.000 0.488 333 M N 2.084 121.689 119.600 0.009 0.000 2.086 333 M HA -0.174 4.300 4.480 -0.010 0.000 0.261 333 M C 1.542 177.788 176.300 -0.090 0.000 1.067 333 M CA 1.519 56.779 55.300 -0.065 0.000 1.116 333 M CB -0.436 32.176 32.600 0.019 0.000 1.348 333 M HN 0.154 nan 8.290 nan 0.000 0.407 334 N N 1.186 119.933 118.700 0.078 0.000 2.037 334 N HA -0.196 4.538 4.740 -0.010 0.000 0.196 334 N C 1.797 177.322 175.510 0.025 0.000 1.034 334 N CA 1.708 54.852 53.050 0.156 0.000 0.861 334 N CB -0.828 37.841 38.487 0.304 0.000 1.039 334 N HN 0.420 nan 8.380 nan 0.000 0.427 335 L N 0.663 121.901 121.223 0.026 0.000 2.012 335 L HA -0.154 4.180 4.340 -0.010 0.000 0.210 335 L C 2.350 179.169 176.870 -0.085 0.000 1.073 335 L CA 1.388 56.224 54.840 -0.006 0.000 0.748 335 L CB -0.592 41.476 42.059 0.014 0.000 0.891 335 L HN 0.140 nan 8.230 nan 0.000 0.431 336 A N -0.554 122.187 122.820 -0.133 0.000 2.076 336 A HA -0.120 4.194 4.320 -0.010 0.000 0.220 336 A C 2.041 179.474 177.584 -0.251 0.000 1.160 336 A CA 1.422 53.349 52.037 -0.183 0.000 0.653 336 A CB -0.441 18.433 19.000 -0.211 0.000 0.801 336 A HN 0.470 nan 8.150 nan 0.000 0.455 337 L N -2.224 118.784 121.223 -0.358 0.000 2.766 337 L HA 0.293 4.627 4.340 -0.010 0.000 0.242 337 L C 1.453 178.060 176.870 -0.438 0.000 1.136 337 L CA 0.404 54.903 54.840 -0.568 0.000 0.933 337 L CB 0.228 41.561 42.059 -1.210 0.000 1.241 337 L HN 0.502 nan 8.230 nan 0.000 0.522 338 G N -0.646 108.038 108.800 -0.194 0.000 2.147 338 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.244 338 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.244 338 G C -0.309 174.723 174.900 0.219 0.000 1.005 338 G CA -0.271 44.831 45.100 0.003 0.000 0.713 338 G HN 0.150 nan 8.290 nan 0.000 0.515 339 W N -0.422 120.911 121.300 0.054 0.000 2.436 339 W HA 0.592 5.246 4.660 -0.010 0.000 0.347 339 W C -1.976 174.584 176.519 0.068 0.000 1.136 339 W CA -3.242 54.147 57.345 0.073 0.000 1.286 339 W CB -0.368 29.165 29.460 0.122 0.000 1.253 339 W HN -0.054 nan 8.180 nan 0.000 0.617 340 P HA -0.080 nan 4.420 nan 0.000 0.262 340 P C 0.909 178.322 177.300 0.189 0.000 1.182 340 P CA 0.557 63.756 63.100 0.164 0.000 0.761 340 P CB 0.615 32.368 31.700 0.087 0.000 0.795 341 E N 2.170 122.463 120.200 0.154 0.000 2.160 341 E HA -0.193 4.151 4.350 -0.010 0.000 0.195 341 E C 0.999 177.750 176.600 0.252 0.000 0.991 341 E CA 1.636 58.151 56.400 0.192 0.000 0.810 341 E CB -0.018 29.778 29.700 0.159 0.000 0.742 341 E HN 0.545 nan 8.360 nan 0.000 0.466 342 T N -1.427 113.227 114.554 0.167 0.000 3.219 342 T HA 0.060 4.404 4.350 -0.010 0.000 0.249 342 T C 0.012 174.798 174.700 0.143 0.000 1.099 342 T CA -0.301 61.922 62.100 0.205 0.000 0.988 342 T CB 0.008 68.854 68.868 -0.037 0.000 0.999 342 T HN -0.118 nan 8.240 nan 0.000 0.550 343 D N 1.600 122.047 120.400 0.079 0.000 2.348 343 D HA 0.464 5.098 4.640 -0.010 0.000 0.253 343 D C 1.453 177.581 176.300 -0.286 0.000 1.161 343 D CA 1.118 55.040 54.000 -0.130 0.000 0.876 343 D CB 0.617 41.334 40.800 -0.138 0.000 1.160 343 D HN 0.362 nan 8.370 nan 0.000 0.459 344 G N 2.406 111.023 108.800 -0.305 0.000 2.184 344 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.264 344 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.264 344 G C 0.127 175.029 174.900 0.004 0.000 0.975 344 G CA 0.054 45.053 45.100 -0.169 0.000 0.642 344 G HN 0.470 nan 8.290 nan 0.000 0.536 345 L N 1.658 122.921 121.223 0.067 0.000 2.353 345 L HA 0.620 4.954 4.340 -0.010 0.000 0.270 345 L C 0.546 177.549 176.870 0.221 0.000 1.003 345 L CA -0.503 54.412 54.840 0.126 0.000 0.862 345 L CB 1.839 43.980 42.059 0.137 0.000 1.221 345 L HN 0.171 nan 8.230 nan 0.000 0.430 346 S N 1.254 117.032 115.700 0.130 0.000 2.601 346 S HA 0.316 4.780 4.470 -0.010 0.000 0.271 346 S C 0.973 175.686 174.600 0.189 0.000 1.305 346 S CA -0.533 57.743 58.200 0.128 0.000 1.022 346 S CB 1.583 64.816 63.200 0.055 0.000 0.940 346 S HN 0.460 nan 8.310 nan 0.000 0.525 347 V N 2.139 122.152 119.914 0.164 0.000 3.647 347 V HA 0.414 4.528 4.120 -0.010 0.000 0.279 347 V C 0.020 176.160 176.094 0.076 0.000 1.314 347 V CA -0.149 62.252 62.300 0.168 0.000 1.125 347 V CB -0.117 31.790 31.823 0.139 0.000 0.907 347 V HN 0.495 nan 8.190 nan 0.000 0.434 348 V N 2.246 122.184 119.914 0.039 0.000 2.383 348 V HA 0.754 4.868 4.120 -0.010 0.000 0.275 348 V C 1.138 177.224 176.094 -0.013 0.000 1.036 348 V CA 0.153 62.456 62.300 0.004 0.000 0.889 348 V CB 0.688 32.510 31.823 -0.001 0.000 0.985 348 V HN 0.446 nan 8.190 nan 0.000 0.459 349 G N 3.132 111.910 108.800 -0.036 0.000 2.503 349 G HA2 0.428 4.382 3.960 -0.010 0.000 0.257 349 G HA3 0.428 4.382 3.960 -0.010 0.000 0.257 349 G C -0.366 174.509 174.900 -0.041 0.000 1.214 349 G CA -0.395 44.672 45.100 -0.056 0.000 0.839 349 G HN 0.581 nan 8.290 nan 0.000 0.559 350 V N 1.722 121.611 119.914 -0.043 0.000 2.299 350 V HA 0.541 4.655 4.120 -0.010 0.000 0.255 350 V C 0.637 176.709 176.094 -0.036 0.000 1.100 350 V CA 0.004 62.284 62.300 -0.034 0.000 0.938 350 V CB -0.303 31.499 31.823 -0.034 0.000 1.139 350 V HN 0.995 nan 8.190 nan 0.000 0.490 351 A N 6.192 128.994 122.820 -0.030 0.000 2.454 351 A HA 0.997 5.311 4.320 -0.010 0.000 0.302 351 A C -1.976 175.596 177.584 -0.019 0.000 1.079 351 A CA -1.134 50.887 52.037 -0.028 0.000 0.731 351 A CB 1.057 20.040 19.000 -0.029 0.000 1.299 351 A HN 0.643 nan 8.150 nan 0.000 0.413 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.013 0.000 0.726