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 3c2r_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNL XXXXXXLCDD IDIYSTSSIH QGTPVIDFSL KLAH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.136 177.300 -0.274 0.000 1.155 2 P CA 0.000 63.006 63.100 -0.157 0.000 0.800 2 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 3 V N 2.884 122.599 119.914 -0.332 0.000 2.448 3 V HA 0.229 4.349 4.120 0.001 0.000 0.295 3 V C 0.829 176.727 176.094 -0.327 0.000 1.025 3 V CA -0.432 61.612 62.300 -0.427 0.000 0.859 3 V CB 1.289 32.700 31.823 -0.687 0.000 0.988 3 V HN 0.633 nan 8.190 nan 0.000 0.431 4 Y N 2.442 122.665 120.300 -0.127 0.000 2.114 4 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 4 Y C 2.481 178.446 175.900 0.109 0.000 1.165 4 Y CA 2.161 60.230 58.100 -0.052 0.000 1.148 4 Y CB 0.015 38.376 38.460 -0.165 0.000 0.972 4 Y HN 0.815 nan 8.280 nan 0.000 0.504 5 E N -0.313 120.037 120.200 0.249 0.000 2.333 5 E HA -0.266 4.084 4.350 0.001 0.000 0.200 5 E C 1.037 177.713 176.600 0.125 0.000 1.010 5 E CA 1.743 58.231 56.400 0.146 0.000 0.841 5 E CB -0.754 28.959 29.700 0.022 0.000 0.757 5 E HN 0.672 nan 8.360 nan 0.000 0.508 6 H N 0.027 119.120 119.070 0.039 0.000 2.563 6 H HA 0.093 4.650 4.556 0.001 0.000 0.272 6 H C 1.735 177.062 175.328 -0.002 0.000 1.005 6 H CA 0.086 56.134 56.048 -0.000 0.000 1.171 6 H CB 0.187 29.946 29.762 -0.006 0.000 1.351 6 H HN 0.201 nan 8.280 nan 0.000 0.602 7 L N 0.559 121.876 121.223 0.157 0.000 2.240 7 L HA -0.020 4.321 4.340 0.001 0.000 0.211 7 L C 0.366 177.220 176.870 -0.028 0.000 1.106 7 L CA 0.349 55.251 54.840 0.103 0.000 0.793 7 L CB 0.151 42.339 42.059 0.214 0.000 0.927 7 L HN 0.190 nan 8.230 nan 0.000 0.446 8 L N 1.935 123.058 121.223 -0.167 0.000 2.290 8 L HA 0.253 4.593 4.340 0.001 0.000 0.284 8 L C -1.875 174.900 176.870 -0.159 0.000 1.078 8 L CA -1.918 52.661 54.840 -0.435 0.000 0.815 8 L CB 0.342 41.731 42.059 -1.117 0.000 1.162 8 L HN -0.117 nan 8.230 nan 0.000 0.435 9 P HA -0.053 nan 4.420 nan 0.000 0.268 9 P C 0.899 178.355 177.300 0.260 0.000 1.205 9 P CA -0.133 63.035 63.100 0.115 0.000 0.771 9 P CB 1.649 33.418 31.700 0.114 0.000 0.858 10 V N 1.915 121.913 119.914 0.139 0.000 2.313 10 V HA -0.218 3.903 4.120 0.001 0.000 0.253 10 V C 0.744 176.904 176.094 0.110 0.000 1.070 10 V CA 2.491 64.867 62.300 0.126 0.000 1.057 10 V CB -0.805 31.044 31.823 0.044 0.000 0.653 10 V HN 0.744 nan 8.190 nan 0.000 0.450 11 N N -1.393 117.352 118.700 0.075 0.000 2.284 11 N HA 0.641 5.382 4.740 0.001 0.000 0.289 11 N C -0.532 174.983 175.510 0.007 0.000 1.179 11 N CA 0.419 53.449 53.050 -0.034 0.000 0.774 11 N CB 2.030 40.476 38.487 -0.068 0.000 1.548 11 N HN 0.631 nan 8.380 nan 0.000 0.473 12 G N -0.428 108.314 108.800 -0.097 0.000 2.324 12 G HA2 0.436 4.396 3.960 0.001 0.000 0.293 12 G HA3 0.436 4.396 3.960 0.001 0.000 0.293 12 G C 0.002 174.840 174.900 -0.103 0.000 1.297 12 G CA 0.095 45.185 45.100 -0.017 0.000 0.853 12 G HN 0.662 nan 8.290 nan 0.000 0.535 13 A N -0.256 122.557 122.820 -0.012 0.000 2.024 13 A HA 0.024 4.345 4.320 0.001 0.000 0.220 13 A C 2.024 179.577 177.584 -0.053 0.000 1.164 13 A CA 2.420 54.434 52.037 -0.039 0.000 0.643 13 A CB -0.981 18.030 19.000 0.018 0.000 0.806 13 A HN 1.476 nan 8.150 nan 0.000 0.451 14 W N 0.358 121.598 121.300 -0.100 0.000 2.392 14 W HA -0.147 4.513 4.660 0.000 0.000 0.279 14 W C 1.555 177.943 176.519 -0.218 0.000 1.225 14 W CA 1.052 58.323 57.345 -0.123 0.000 1.233 14 W CB -0.720 28.689 29.460 -0.086 0.000 1.122 14 W HN 0.301 nan 8.180 nan 0.000 0.561 15 R N 0.570 120.482 120.500 -0.980 0.000 2.119 15 R HA -0.134 4.206 4.340 0.001 0.000 0.222 15 R C 2.360 178.332 176.300 -0.546 0.000 1.088 15 R CA 1.684 57.198 56.100 -0.977 0.000 0.984 15 R CB -0.511 29.170 30.300 -1.031 0.000 0.884 15 R HN 0.095 nan 8.270 nan 0.000 0.447 16 Q N 1.200 120.755 119.800 -0.408 0.000 2.167 16 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 16 Q C 1.041 176.819 176.000 -0.369 0.000 0.970 16 Q CA 1.628 57.248 55.803 -0.303 0.000 0.855 16 Q CB -0.062 28.551 28.738 -0.208 0.000 0.911 16 Q HN 0.150 nan 8.270 nan 0.000 0.438 17 D N -0.814 119.310 120.400 -0.460 0.000 2.104 17 D HA -0.151 4.489 4.640 0.001 0.000 0.194 17 D C 1.805 177.335 176.300 -1.283 0.000 0.994 17 D CA 1.469 55.005 54.000 -0.773 0.000 0.830 17 D CB -0.267 40.093 40.800 -0.733 0.000 0.959 17 D HN 0.163 nan 8.370 nan 0.000 0.452 18 V N 0.770 120.098 119.914 -0.977 0.000 2.332 18 V HA -0.268 3.852 4.120 0.001 0.000 0.248 18 V C 2.461 178.380 176.094 -0.291 0.000 1.055 18 V CA 2.073 64.018 62.300 -0.592 0.000 1.038 18 V CB -0.735 30.921 31.823 -0.279 0.000 0.651 18 V HN 0.263 nan 8.190 nan 0.000 0.450 19 T N 0.329 114.710 114.554 -0.289 0.000 2.720 19 T HA -0.172 4.178 4.350 0.001 0.000 0.268 19 T C 1.736 176.373 174.700 -0.105 0.000 1.037 19 T CA 1.659 63.663 62.100 -0.161 0.000 1.144 19 T CB -0.383 68.385 68.868 -0.166 0.000 0.864 19 T HN 0.457 nan 8.240 nan 0.000 0.444 20 N N 0.061 118.661 118.700 -0.167 0.000 2.381 20 N HA -0.055 4.685 4.740 0.001 0.000 0.182 20 N C 1.344 176.925 175.510 0.118 0.000 1.025 20 N CA 0.674 53.692 53.050 -0.053 0.000 0.888 20 N CB -0.223 38.218 38.487 -0.076 0.000 0.965 20 N HN 0.515 nan 8.380 nan 0.000 0.438 21 W N 0.628 121.923 121.300 -0.008 0.000 2.436 21 W HA 0.134 4.794 4.660 0.000 0.000 0.284 21 W C 1.676 178.187 176.519 -0.013 0.000 1.225 21 W CA -0.192 57.150 57.345 -0.006 0.000 1.271 21 W CB -0.841 28.621 29.460 0.003 0.000 1.114 21 W HN 0.040 nan 8.180 nan 0.000 0.559 22 L N 0.171 121.506 121.223 0.187 0.000 2.093 22 L HA -0.122 4.219 4.340 0.001 0.000 0.208 22 L C 2.349 179.256 176.870 0.061 0.000 1.085 22 L CA 1.632 56.531 54.840 0.098 0.000 0.755 22 L CB -1.576 40.513 42.059 0.051 0.000 0.904 22 L HN -0.165 nan 8.230 nan 0.000 0.435 23 S N -0.901 114.828 115.700 0.048 0.000 2.402 23 S HA -0.197 4.273 4.470 0.001 0.000 0.229 23 S C 1.851 176.466 174.600 0.025 0.000 1.021 23 S CA 0.994 59.204 58.200 0.017 0.000 0.974 23 S CB -0.109 63.093 63.200 0.004 0.000 0.800 23 S HN 0.487 nan 8.310 nan 0.000 0.484 24 E N 0.820 121.059 120.200 0.065 0.000 2.153 24 E HA -0.222 4.129 4.350 0.001 0.000 0.194 24 E C 1.290 177.910 176.600 0.033 0.000 0.988 24 E CA 1.230 57.665 56.400 0.059 0.000 0.811 24 E CB -0.017 29.743 29.700 0.101 0.000 0.746 24 E HN 0.301 nan 8.360 nan 0.000 0.466 25 D N -0.928 119.495 120.400 0.038 0.000 2.346 25 D HA 0.002 4.643 4.640 0.001 0.000 0.206 25 D C -0.321 175.981 176.300 0.003 0.000 1.001 25 D CA 0.260 54.274 54.000 0.024 0.000 0.871 25 D CB 0.827 41.649 40.800 0.037 0.000 0.943 25 D HN -0.038 nan 8.370 nan 0.000 0.518 26 V N 2.619 122.526 119.914 -0.012 0.000 2.384 26 V HA 0.206 4.326 4.120 0.001 0.000 0.257 26 V C -1.486 174.558 176.094 -0.083 0.000 0.969 26 V CA -0.842 61.428 62.300 -0.050 0.000 0.910 26 V CB 1.318 33.118 31.823 -0.039 0.000 1.150 26 V HN 0.025 nan 8.190 nan 0.000 0.481 27 P HA -0.128 nan 4.420 nan 0.000 0.218 27 P C 1.011 178.190 177.300 -0.202 0.000 1.148 27 P CA 1.886 64.919 63.100 -0.111 0.000 0.822 27 P CB 0.645 32.294 31.700 -0.085 0.000 0.784 28 S N -1.808 113.710 115.700 -0.304 0.000 3.600 28 S HA 0.287 4.757 4.470 0.001 0.000 0.179 28 S C 0.401 174.575 174.600 -0.709 0.000 0.816 28 S CA -0.430 57.403 58.200 -0.612 0.000 0.916 28 S CB -0.132 62.616 63.200 -0.753 0.000 1.164 28 S HN 0.002 nan 8.310 nan 0.000 0.709 29 F N 1.799 121.558 119.950 -0.318 0.000 2.575 29 F HA 0.641 5.169 4.527 0.002 0.000 0.330 29 F C -0.578 174.881 175.800 -0.568 0.000 1.056 29 F CA -1.053 56.673 58.000 -0.457 0.000 0.964 29 F CB 1.319 39.940 39.000 -0.631 0.000 1.258 29 F HN 0.231 nan 8.300 nan 0.000 0.484 30 D N 1.145 121.440 120.400 -0.174 0.000 2.485 30 D HA 0.259 4.900 4.640 0.001 0.000 0.256 30 D C 0.483 176.757 176.300 -0.043 0.000 1.141 30 D CA -0.347 53.579 54.000 -0.124 0.000 0.942 30 D CB -0.135 40.662 40.800 -0.005 0.000 1.003 30 D HN 0.366 nan 8.370 nan 0.000 0.507 31 F N 1.390 121.428 119.950 0.146 0.000 2.063 31 F HA -0.100 4.428 4.527 0.001 0.000 0.298 31 F C 2.620 178.516 175.800 0.159 0.000 1.109 31 F CA 1.196 59.280 58.000 0.139 0.000 1.212 31 F CB -0.412 38.652 39.000 0.107 0.000 0.973 31 F HN 0.454 nan 8.300 nan 0.000 0.480 32 G N -0.132 108.845 108.800 0.295 0.000 2.469 32 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 32 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 32 G C 1.915 176.902 174.900 0.145 0.000 1.136 32 G CA 0.943 46.155 45.100 0.188 0.000 0.759 32 G HN 0.532 nan 8.290 nan 0.000 0.562 33 G N -0.393 108.491 108.800 0.140 0.000 2.422 33 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 33 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 33 G C 1.582 176.561 174.900 0.132 0.000 1.140 33 G CA 0.958 46.123 45.100 0.108 0.000 0.775 33 G HN 0.505 nan 8.290 nan 0.000 0.545 34 Y N 1.497 121.832 120.300 0.059 0.000 2.242 34 Y HA -0.112 4.438 4.550 0.001 0.000 0.291 34 Y C 2.690 178.616 175.900 0.043 0.000 1.137 34 Y CA 1.799 59.929 58.100 0.049 0.000 1.181 34 Y CB 0.005 38.507 38.460 0.069 0.000 0.989 34 Y HN 0.111 nan 8.280 nan 0.000 0.527 35 V N -2.495 117.415 119.914 -0.006 0.000 2.488 35 V HA -0.098 4.022 4.120 0.001 0.000 0.246 35 V C 1.840 177.871 176.094 -0.106 0.000 1.046 35 V CA 1.655 63.884 62.300 -0.118 0.000 1.053 35 V CB -0.825 31.007 31.823 0.015 0.000 0.679 35 V HN 0.226 nan 8.190 nan 0.000 0.458 36 V N 1.229 121.119 119.914 -0.040 0.000 2.871 36 V HA 0.338 4.459 4.120 0.001 0.000 0.256 36 V C 1.709 177.773 176.094 -0.051 0.000 1.082 36 V CA 1.246 63.524 62.300 -0.036 0.000 1.105 36 V CB -1.000 30.822 31.823 -0.002 0.000 0.713 36 V HN 1.153 nan 8.190 nan 0.000 0.473 37 G N 0.776 109.540 108.800 -0.060 0.000 2.692 37 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 37 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 37 G C 0.416 175.303 174.900 -0.022 0.000 1.340 37 G CA 0.205 45.272 45.100 -0.055 0.000 0.896 37 G HN 1.150 nan 8.290 nan 0.000 0.570 38 S N -0.328 115.360 115.700 -0.020 0.000 2.588 38 S HA 0.405 4.876 4.470 0.001 0.000 0.245 38 S C -0.144 174.450 174.600 -0.011 0.000 1.021 38 S CA 0.408 58.603 58.200 -0.008 0.000 1.006 38 S CB 0.463 63.663 63.200 -0.001 0.000 0.830 38 S HN 0.590 nan 8.310 nan 0.000 0.468 39 D N 2.131 122.520 120.400 -0.018 0.000 2.389 39 D HA 0.249 4.890 4.640 0.001 0.000 0.247 39 D C 0.096 176.388 176.300 -0.013 0.000 1.128 39 D CA -0.248 53.742 54.000 -0.017 0.000 0.884 39 D CB 0.675 41.461 40.800 -0.023 0.000 1.194 39 D HN 0.194 nan 8.370 nan 0.000 0.441 40 L N 3.295 124.512 121.223 -0.010 0.000 2.540 40 L HA -0.004 4.337 4.340 0.001 0.000 0.276 40 L C 0.722 177.585 176.870 -0.011 0.000 1.212 40 L CA 1.017 55.850 54.840 -0.011 0.000 0.893 40 L CB -0.064 41.989 42.059 -0.011 0.000 1.138 40 L HN 0.162 nan 8.230 nan 0.000 0.491 41 K N 3.216 123.607 120.400 -0.015 0.000 2.439 41 K HA 0.579 4.899 4.320 0.001 0.000 0.260 41 K C -1.012 175.572 176.600 -0.026 0.000 1.032 41 K CA -0.818 55.462 56.287 -0.012 0.000 0.882 41 K CB 1.845 34.340 32.500 -0.008 0.000 1.420 41 K HN 0.458 nan 8.250 nan 0.000 0.455 42 E N 0.082 120.269 120.200 -0.021 0.000 2.256 42 E HA 0.740 5.091 4.350 0.001 0.000 0.267 42 E C -1.217 175.356 176.600 -0.046 0.000 0.892 42 E CA -1.071 55.302 56.400 -0.045 0.000 0.775 42 E CB 2.394 32.073 29.700 -0.035 0.000 1.207 42 E HN 0.613 nan 8.360 nan 0.000 0.420 43 A N 2.427 125.193 122.820 -0.091 0.000 2.572 43 A HA 0.589 4.910 4.320 0.001 0.000 0.295 43 A C -1.409 176.068 177.584 -0.177 0.000 1.072 43 A CA -0.915 51.065 52.037 -0.095 0.000 0.691 43 A CB 1.469 20.417 19.000 -0.085 0.000 1.291 43 A HN 0.525 nan 8.150 nan 0.000 0.404 44 N N 0.672 119.237 118.700 -0.225 0.000 2.392 44 N HA 0.489 5.229 4.740 0.001 0.000 0.283 44 N C -1.422 173.733 175.510 -0.591 0.000 1.003 44 N CA -0.406 52.356 53.050 -0.479 0.000 0.892 44 N CB 1.924 39.988 38.487 -0.706 0.000 1.193 44 N HN 0.556 nan 8.380 nan 0.000 0.487 45 L N 3.989 124.937 121.223 -0.458 0.000 2.257 45 L HA 0.427 4.767 4.340 0.001 0.000 0.290 45 L C -1.361 175.401 176.870 -0.179 0.000 1.044 45 L CA -0.456 54.261 54.840 -0.206 0.000 0.810 45 L CB -0.459 41.536 42.059 -0.107 0.000 1.193 45 L HN 0.396 nan 8.230 nan 0.000 0.425 46 Y N 3.771 124.177 120.300 0.177 0.000 2.387 46 Y HA 0.440 4.991 4.550 0.001 0.000 0.336 46 Y C 0.294 176.233 175.900 0.064 0.000 1.067 46 Y CA -0.414 57.755 58.100 0.115 0.000 1.114 46 Y CB 1.613 40.099 38.460 0.044 0.000 1.208 46 Y HN 0.630 nan 8.280 nan 0.000 0.458 47 C N 4.149 123.468 119.300 0.032 0.000 2.285 47 C HA 0.327 4.787 4.460 0.001 0.000 0.335 47 C C 0.765 175.569 174.990 -0.310 0.000 1.267 47 C CA -0.676 58.032 59.018 -0.516 0.000 1.762 47 C CB -0.652 26.811 27.740 -0.462 0.000 2.365 47 C HN 0.984 nan 8.230 nan 0.000 0.527 48 K N 3.074 123.262 120.400 -0.352 0.000 2.358 48 K HA 0.189 4.510 4.320 0.001 0.000 0.197 48 K C 0.002 176.496 176.600 -0.178 0.000 1.025 48 K CA 0.292 56.464 56.287 -0.192 0.000 1.104 48 K CB 0.324 32.755 32.500 -0.115 0.000 0.855 48 K HN 0.726 nan 8.250 nan 0.000 0.531 49 Q N 0.526 120.188 119.800 -0.229 0.000 2.391 49 Q HA 0.175 4.516 4.340 0.001 0.000 0.279 49 Q C -1.638 174.273 176.000 -0.148 0.000 1.028 49 Q CA -0.942 54.772 55.803 -0.148 0.000 0.836 49 Q CB 2.027 30.704 28.738 -0.102 0.000 1.414 49 Q HN 0.019 nan 8.270 nan 0.000 0.397 50 D N 0.923 121.270 120.400 -0.089 0.000 2.455 50 D HA 0.434 5.075 4.640 0.001 0.000 0.241 50 D C 0.280 176.622 176.300 0.069 0.000 1.138 50 D CA 0.971 54.933 54.000 -0.063 0.000 0.877 50 D CB 1.111 41.917 40.800 0.010 0.000 1.187 50 D HN 0.732 nan 8.370 nan 0.000 0.451 51 G N 0.311 109.200 108.800 0.149 0.000 2.328 51 G HA2 0.187 4.148 3.960 0.001 0.000 0.299 51 G HA3 0.187 4.148 3.960 0.001 0.000 0.299 51 G C -1.234 173.826 174.900 0.266 0.000 1.435 51 G CA -1.039 44.215 45.100 0.257 0.000 0.865 51 G HN 0.426 nan 8.290 nan 0.000 0.601 52 M N 1.266 120.992 119.600 0.211 0.000 2.146 52 M HA 0.521 5.001 4.480 0.001 0.000 0.352 52 M C 0.120 176.495 176.300 0.125 0.000 1.343 52 M CA -0.794 54.591 55.300 0.142 0.000 1.115 52 M CB 0.705 33.315 32.600 0.018 0.000 1.657 52 M HN 0.644 nan 8.290 nan 0.000 0.471 53 L N 6.624 127.923 121.223 0.126 0.000 2.462 53 L HA 0.265 4.606 4.340 0.001 0.000 0.272 53 L C -1.070 175.862 176.870 0.104 0.000 1.166 53 L CA 0.603 55.546 54.840 0.171 0.000 0.880 53 L CB 0.686 42.841 42.059 0.160 0.000 1.142 53 L HN 0.898 nan 8.230 nan 0.000 0.473 54 C N 3.545 122.904 119.300 0.098 0.000 3.239 54 C HA 0.747 5.207 4.460 0.001 0.000 0.317 54 C C 0.730 175.751 174.990 0.052 0.000 1.310 54 C CA 0.223 59.278 59.018 0.061 0.000 1.371 54 C CB 1.158 28.923 27.740 0.042 0.000 1.714 54 C HN 1.301 nan 8.230 nan 0.000 0.473 55 G N 2.383 111.263 108.800 0.134 0.000 2.134 55 G HA2 -0.176 3.785 3.960 0.001 0.000 0.209 55 G HA3 -0.176 3.785 3.960 0.001 0.000 0.209 55 G C 0.432 175.401 174.900 0.115 0.000 0.993 55 G CA 0.447 45.633 45.100 0.145 0.000 0.669 55 G HN 1.082 nan 8.290 nan 0.000 0.519 56 V N 1.713 121.604 119.914 -0.038 0.000 2.287 56 V HA -0.128 3.992 4.120 0.001 0.000 0.248 56 V C 1.066 177.063 176.094 -0.162 0.000 1.053 56 V CA 2.680 64.766 62.300 -0.356 0.000 1.027 56 V CB -0.828 30.614 31.823 -0.636 0.000 0.646 56 V HN 0.490 nan 8.190 nan 0.000 0.447 57 P HA -0.125 nan 4.420 nan 0.000 0.221 57 P C 1.526 178.796 177.300 -0.050 0.000 1.150 57 P CA 1.541 64.557 63.100 -0.141 0.000 0.800 57 P CB -0.093 31.376 31.700 -0.384 0.000 0.787 58 F N 1.024 120.976 119.950 0.003 0.000 2.234 58 F HA 0.059 4.586 4.527 0.001 0.000 0.296 58 F C 2.763 178.645 175.800 0.136 0.000 1.089 58 F CA 1.153 59.256 58.000 0.172 0.000 1.343 58 F CB -1.401 37.680 39.000 0.134 0.000 1.040 58 F HN -0.081 nan 8.300 nan 0.000 0.498 59 A N -0.458 122.515 122.820 0.254 0.000 1.930 59 A HA -0.222 4.099 4.320 0.001 0.000 0.217 59 A C 2.074 179.651 177.584 -0.012 0.000 1.175 59 A CA 1.625 53.689 52.037 0.045 0.000 0.627 59 A CB -0.733 18.407 19.000 0.234 0.000 0.815 59 A HN 0.354 nan 8.150 nan 0.000 0.443 60 Q N 0.112 120.122 119.800 0.350 0.000 2.119 60 Q HA -0.179 4.161 4.340 0.001 0.000 0.201 60 Q C 1.832 178.000 176.000 0.280 0.000 0.972 60 Q CA 2.132 58.239 55.803 0.506 0.000 0.847 60 Q CB -0.281 28.735 28.738 0.464 0.000 0.903 60 Q HN 0.629 nan 8.270 nan 0.000 0.433 61 E N -0.952 119.360 120.200 0.187 0.000 2.150 61 E HA -0.085 4.265 4.350 0.001 0.000 0.193 61 E C 1.699 178.306 176.600 0.012 0.000 0.985 61 E CA 1.181 57.624 56.400 0.072 0.000 0.814 61 E CB -0.196 29.503 29.700 -0.001 0.000 0.752 61 E HN 0.259 nan 8.360 nan 0.000 0.466 62 V N 0.300 120.197 119.914 -0.028 0.000 2.358 62 V HA -0.195 3.925 4.120 0.001 0.000 0.246 62 V C 1.927 177.992 176.094 -0.049 0.000 1.047 62 V CA 1.680 63.923 62.300 -0.094 0.000 1.035 62 V CB -0.656 31.034 31.823 -0.222 0.000 0.658 62 V HN 0.229 nan 8.190 nan 0.000 0.452 63 F N 0.896 120.916 119.950 0.117 0.000 2.186 63 F HA -0.066 4.462 4.527 0.002 0.000 0.299 63 F C 2.330 178.162 175.800 0.054 0.000 1.090 63 F CA 0.853 58.899 58.000 0.077 0.000 1.307 63 F CB -1.074 37.975 39.000 0.081 0.000 1.019 63 F HN 0.205 nan 8.300 nan 0.000 0.489 64 N N 0.365 119.198 118.700 0.222 0.000 2.084 64 N HA -0.166 4.574 4.740 0.001 0.000 0.190 64 N C 1.792 177.340 175.510 0.064 0.000 1.030 64 N CA 1.206 54.329 53.050 0.122 0.000 0.849 64 N CB -0.680 37.854 38.487 0.079 0.000 1.012 64 N HN 0.412 nan 8.380 nan 0.000 0.423 65 Q N -0.479 119.340 119.800 0.031 0.000 2.291 65 Q HA 0.015 4.356 4.340 0.001 0.000 0.206 65 Q C 1.080 177.097 176.000 0.028 0.000 0.976 65 Q CA 0.674 56.478 55.803 0.001 0.000 0.875 65 Q CB 0.017 28.733 28.738 -0.037 0.000 0.927 65 Q HN 0.380 nan 8.270 nan 0.000 0.450 66 C N 0.778 120.119 119.300 0.068 0.000 2.693 66 C HA 0.120 4.581 4.460 0.001 0.000 0.286 66 C C -0.065 174.970 174.990 0.075 0.000 1.277 66 C CA -0.431 58.634 59.018 0.078 0.000 1.705 66 C CB -1.264 26.546 27.740 0.117 0.000 1.879 66 C HN 0.512 nan 8.230 nan 0.000 0.607 67 E N 0.393 120.633 120.200 0.065 0.000 2.210 67 E HA -0.197 4.153 4.350 0.001 0.000 0.201 67 E C -0.560 176.068 176.600 0.048 0.000 1.339 67 E CA 0.265 56.695 56.400 0.049 0.000 0.699 67 E CB -1.104 28.614 29.700 0.030 0.000 1.126 67 E HN 0.671 nan 8.360 nan 0.000 0.355 68 L N 0.294 121.557 121.223 0.066 0.000 2.301 68 L HA 0.546 4.886 4.340 0.001 0.000 0.264 68 L C 0.141 177.010 176.870 -0.003 0.000 1.016 68 L CA -1.257 53.597 54.840 0.022 0.000 0.821 68 L CB 1.575 43.647 42.059 0.021 0.000 1.346 68 L HN -0.021 nan 8.230 nan 0.000 0.429 69 Q N 0.714 120.475 119.800 -0.065 0.000 2.312 69 Q HA 0.657 4.998 4.340 0.001 0.000 0.263 69 Q C -1.243 174.649 176.000 -0.180 0.000 0.995 69 Q CA -0.372 55.387 55.803 -0.073 0.000 0.853 69 Q CB 2.494 31.198 28.738 -0.058 0.000 1.300 69 Q HN 0.267 nan 8.270 nan 0.000 0.448 70 V N 1.892 121.697 119.914 -0.183 0.000 2.709 70 V HA 0.447 4.567 4.120 0.001 0.000 0.308 70 V C -0.773 175.156 176.094 -0.275 0.000 1.062 70 V CA -0.885 61.191 62.300 -0.372 0.000 0.901 70 V CB 2.191 33.684 31.823 -0.551 0.000 1.003 70 V HN 0.731 nan 8.190 nan 0.000 0.425 71 E N 3.425 123.421 120.200 -0.339 0.000 2.149 71 E HA 0.294 4.644 4.350 0.001 0.000 0.255 71 E C -1.543 174.946 176.600 -0.186 0.000 0.888 71 E CA -0.354 55.945 56.400 -0.168 0.000 0.742 71 E CB 1.264 30.896 29.700 -0.113 0.000 1.164 71 E HN 0.618 nan 8.360 nan 0.000 0.422 72 W N 3.305 124.626 121.300 0.035 0.000 2.287 72 W HA 0.103 4.764 4.660 0.001 0.000 0.313 72 W C 0.711 177.271 176.519 0.068 0.000 1.267 72 W CA -0.548 56.847 57.345 0.084 0.000 1.201 72 W CB 0.567 30.098 29.460 0.118 0.000 1.196 72 W HN 0.512 nan 8.180 nan 0.000 0.536 73 L N 3.195 124.623 121.223 0.342 0.000 2.477 73 L HA 0.232 4.573 4.340 0.001 0.000 0.220 73 L C -0.210 176.576 176.870 -0.139 0.000 1.106 73 L CA 0.227 55.118 54.840 0.084 0.000 0.851 73 L CB -1.146 40.950 42.059 0.062 0.000 0.994 73 L HN 0.173 nan 8.230 nan 0.000 0.462 74 F N -1.247 118.837 119.950 0.224 0.000 2.565 74 F HA 0.508 5.035 4.527 0.001 0.000 0.313 74 F C 0.544 176.422 175.800 0.130 0.000 1.091 74 F CA -1.504 56.591 58.000 0.158 0.000 0.915 74 F CB 1.056 40.147 39.000 0.151 0.000 1.208 74 F HN -0.412 nan 8.300 nan 0.000 0.453 75 K N 0.862 121.409 120.400 0.245 0.000 2.319 75 K HA 0.137 4.458 4.320 0.001 0.000 0.265 75 K C -0.177 176.499 176.600 0.127 0.000 1.000 75 K CA -0.352 56.015 56.287 0.134 0.000 0.943 75 K CB 0.370 32.927 32.500 0.095 0.000 0.950 75 K HN 0.629 nan 8.250 nan 0.000 0.485 76 E N 0.203 120.432 120.200 0.048 0.000 2.414 76 E HA 0.169 4.520 4.350 0.001 0.000 0.263 76 E C 0.488 177.137 176.600 0.081 0.000 1.000 76 E CA 0.854 57.278 56.400 0.039 0.000 0.914 76 E CB 0.071 29.785 29.700 0.023 0.000 0.948 76 E HN 0.666 nan 8.360 nan 0.000 0.444 77 G N 2.970 111.809 108.800 0.066 0.000 2.179 77 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 77 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 77 G C 0.029 174.977 174.900 0.080 0.000 0.990 77 G CA 0.086 45.217 45.100 0.053 0.000 0.646 77 G HN 0.541 nan 8.290 nan 0.000 0.517 78 S N 0.860 116.634 115.700 0.123 0.000 2.510 78 S HA 0.455 4.925 4.470 0.001 0.000 0.279 78 S C -0.046 174.637 174.600 0.138 0.000 1.284 78 S CA -0.336 57.959 58.200 0.159 0.000 1.059 78 S CB 0.679 64.034 63.200 0.258 0.000 0.901 78 S HN 0.714 nan 8.310 nan 0.000 0.491 79 F N 5.585 125.517 119.950 -0.029 0.000 2.490 79 F HA 0.303 4.831 4.527 0.001 0.000 0.357 79 F C -0.342 175.416 175.800 -0.070 0.000 1.166 79 F CA -1.226 56.732 58.000 -0.070 0.000 1.116 79 F CB -0.613 38.338 39.000 -0.082 0.000 1.171 79 F HN 0.383 nan 8.300 nan 0.000 0.576 80 L N 6.030 127.051 121.223 -0.337 0.000 2.371 80 L HA 0.341 4.681 4.340 0.001 0.000 0.272 80 L C 0.009 176.459 176.870 -0.700 0.000 1.124 80 L CA -0.302 54.236 54.840 -0.503 0.000 0.816 80 L CB 0.879 42.703 42.059 -0.391 0.000 1.129 80 L HN 0.477 nan 8.230 nan 0.000 0.448 81 E N 3.159 123.029 120.200 -0.550 0.000 2.914 81 E HA 0.198 4.549 4.350 0.001 0.000 0.246 81 E C -2.228 174.225 176.600 -0.246 0.000 1.146 81 E CA -1.457 54.674 56.400 -0.448 0.000 0.803 81 E CB 1.289 30.703 29.700 -0.478 0.000 1.409 81 E HN 0.346 nan 8.360 nan 0.000 0.392 82 P HA -0.099 nan 4.420 nan 0.000 0.285 82 P C 1.147 178.386 177.300 -0.103 0.000 1.521 82 P CA 0.501 63.516 63.100 -0.140 0.000 0.792 82 P CB -0.171 31.440 31.700 -0.150 0.000 1.613 83 S N 0.184 115.826 115.700 -0.098 0.000 2.356 83 S HA -0.189 4.282 4.470 0.001 0.000 0.223 83 S C 1.048 175.619 174.600 -0.048 0.000 1.032 83 S CA 0.440 58.601 58.200 -0.064 0.000 1.005 83 S CB -0.944 62.224 63.200 -0.055 0.000 0.867 83 S HN 0.324 nan 8.310 nan 0.000 0.449 84 K N 1.634 122.007 120.400 -0.044 0.000 2.436 84 K HA 0.126 4.447 4.320 0.001 0.000 0.282 84 K C 0.305 176.880 176.600 -0.041 0.000 1.044 84 K CA 0.382 56.652 56.287 -0.030 0.000 1.028 84 K CB 0.170 32.657 32.500 -0.023 0.000 0.919 84 K HN 0.212 nan 8.250 nan 0.000 0.474 85 N N 2.953 121.628 118.700 -0.041 0.000 2.494 85 N HA -0.106 4.635 4.740 0.001 0.000 0.182 85 N C 0.199 175.685 175.510 -0.040 0.000 1.076 85 N CA 0.750 53.775 53.050 -0.042 0.000 0.908 85 N CB 0.188 38.656 38.487 -0.033 0.000 0.967 85 N HN 0.634 nan 8.380 nan 0.000 0.449 86 D N -0.830 119.550 120.400 -0.033 0.000 2.354 86 D HA -0.074 4.566 4.640 0.001 0.000 0.216 86 D C 0.170 176.444 176.300 -0.043 0.000 0.970 86 D CA 0.818 54.801 54.000 -0.029 0.000 0.905 86 D CB -0.101 40.689 40.800 -0.018 0.000 0.903 86 D HN 0.409 nan 8.370 nan 0.000 0.508 87 S N -2.113 113.552 115.700 -0.059 0.000 2.627 87 S HA 0.469 4.940 4.470 0.001 0.000 0.268 87 S C -0.152 174.402 174.600 -0.075 0.000 1.130 87 S CA -0.808 57.336 58.200 -0.094 0.000 0.819 87 S CB 1.432 64.564 63.200 -0.113 0.000 1.100 87 S HN -0.017 nan 8.310 nan 0.000 0.465 88 G N 1.028 109.776 108.800 -0.087 0.000 3.964 88 G HA2 0.586 4.547 3.960 0.001 0.000 0.289 88 G HA3 0.586 4.547 3.960 0.001 0.000 0.289 88 G C -0.444 174.393 174.900 -0.105 0.000 1.176 88 G CA -0.641 44.408 45.100 -0.085 0.000 1.553 88 G HN 0.927 nan 8.290 nan 0.000 0.588 89 K N -0.174 120.167 120.400 -0.098 0.000 2.625 89 K HA 0.608 4.929 4.320 0.001 0.000 0.284 89 K C -1.696 174.910 176.600 0.010 0.000 0.984 89 K CA -1.044 55.196 56.287 -0.078 0.000 0.865 89 K CB 1.463 33.862 32.500 -0.168 0.000 1.468 89 K HN 0.034 nan 8.250 nan 0.000 0.407 90 I N 1.655 122.267 120.570 0.069 0.000 2.499 90 I HA 0.200 4.371 4.170 0.001 0.000 0.288 90 I C -0.475 175.782 176.117 0.233 0.000 1.048 90 I CA -1.537 59.833 61.300 0.116 0.000 1.062 90 I CB 2.144 40.117 38.000 -0.045 0.000 1.238 90 I HN 0.485 nan 8.210 nan 0.000 0.426 91 V N 7.842 127.934 119.914 0.296 0.000 2.450 91 V HA 0.032 4.153 4.120 0.001 0.000 0.281 91 V C 0.985 177.236 176.094 0.261 0.000 1.019 91 V CA 0.445 62.844 62.300 0.165 0.000 1.062 91 V CB 1.324 33.191 31.823 0.074 0.000 0.979 91 V HN 0.647 nan 8.190 nan 0.000 0.477 92 V N 4.249 124.292 119.914 0.216 0.000 3.471 92 V HA 0.751 4.871 4.120 0.001 0.000 0.258 92 V C 0.603 176.878 176.094 0.303 0.000 1.192 92 V CA 0.764 63.300 62.300 0.394 0.000 1.116 92 V CB -0.339 31.747 31.823 0.438 0.000 0.792 92 V HN 1.403 nan 8.190 nan 0.000 0.459 93 A N -0.318 122.495 122.820 -0.012 0.000 2.594 93 A HA 0.666 4.987 4.320 0.001 0.000 0.296 93 A C -1.013 176.368 177.584 -0.338 0.000 1.056 93 A CA -0.766 51.094 52.037 -0.295 0.000 0.693 93 A CB 1.338 19.819 19.000 -0.865 0.000 1.278 93 A HN 0.201 nan 8.150 nan 0.000 0.408 94 K N 1.495 121.697 120.400 -0.330 0.000 2.265 94 K HA 0.687 5.007 4.320 0.001 0.000 0.267 94 K C -1.168 175.220 176.600 -0.353 0.000 0.994 94 K CA -0.171 55.949 56.287 -0.279 0.000 0.860 94 K CB 1.246 33.641 32.500 -0.176 0.000 1.099 94 K HN 0.608 nan 8.250 nan 0.000 0.448 95 I N 2.368 122.731 120.570 -0.347 0.000 2.493 95 I HA 0.326 4.497 4.170 0.001 0.000 0.298 95 I C -0.015 175.967 176.117 -0.225 0.000 0.998 95 I CA -0.689 60.386 61.300 -0.374 0.000 1.137 95 I CB 2.163 39.874 38.000 -0.483 0.000 1.310 95 I HN 0.619 nan 8.210 nan 0.000 0.445 96 T N 1.396 115.837 114.554 -0.187 0.000 2.912 96 T HA 0.912 5.263 4.350 0.001 0.000 0.299 96 T C -0.414 174.237 174.700 -0.082 0.000 1.052 96 T CA -0.690 61.344 62.100 -0.111 0.000 0.996 96 T CB 2.196 71.012 68.868 -0.087 0.000 1.070 96 T HN 1.122 nan 8.240 nan 0.000 0.465 97 G N 1.607 110.377 108.800 -0.051 0.000 2.343 97 G HA2 0.477 4.438 3.960 0.001 0.000 0.289 97 G HA3 0.477 4.438 3.960 0.001 0.000 0.289 97 G C -3.461 171.430 174.900 -0.015 0.000 1.295 97 G CA -0.978 44.105 45.100 -0.028 0.000 0.869 97 G HN 0.713 nan 8.290 nan 0.000 0.522 98 P HA 0.335 nan 4.420 nan 0.000 0.265 98 P C 1.046 178.349 177.300 0.004 0.000 1.193 98 P CA 0.827 63.927 63.100 0.001 0.000 0.765 98 P CB 1.139 32.844 31.700 0.009 0.000 0.823 99 A N 5.632 128.451 122.820 -0.001 0.000 1.903 99 A HA -0.283 4.038 4.320 0.001 0.000 0.219 99 A C 1.890 179.484 177.584 0.016 0.000 1.191 99 A CA 2.301 54.338 52.037 0.001 0.000 0.638 99 A CB -1.123 17.870 19.000 -0.012 0.000 0.823 99 A HN 0.691 nan 8.150 nan 0.000 0.451 100 K N -0.946 119.466 120.400 0.020 0.000 2.148 100 K HA -0.148 4.173 4.320 0.001 0.000 0.204 100 K C 1.432 178.060 176.600 0.046 0.000 1.050 100 K CA 1.612 57.920 56.287 0.036 0.000 0.942 100 K CB -0.425 32.099 32.500 0.041 0.000 0.724 100 K HN 0.342 nan 8.250 nan 0.000 0.446 101 N N 1.440 120.165 118.700 0.042 0.000 2.142 101 N HA -0.046 4.694 4.740 0.001 0.000 0.186 101 N C 1.851 177.406 175.510 0.075 0.000 1.023 101 N CA 1.249 54.332 53.050 0.056 0.000 0.852 101 N CB -0.231 38.285 38.487 0.048 0.000 0.998 101 N HN 0.211 nan 8.380 nan 0.000 0.424 102 I N 0.686 121.290 120.570 0.056 0.000 2.142 102 I HA -0.233 3.937 4.170 0.001 0.000 0.240 102 I C 1.853 178.022 176.117 0.087 0.000 1.078 102 I CA 0.998 62.337 61.300 0.064 0.000 1.343 102 I CB -0.311 37.701 38.000 0.019 0.000 1.046 102 I HN 0.088 nan 8.210 nan 0.000 0.405 103 L N 0.016 121.279 121.223 0.067 0.000 2.191 103 L HA -0.203 4.138 4.340 0.001 0.000 0.212 103 L C 2.522 179.439 176.870 0.078 0.000 1.103 103 L CA 0.751 55.634 54.840 0.071 0.000 0.769 103 L CB -0.488 41.606 42.059 0.059 0.000 0.908 103 L HN 0.336 nan 8.230 nan 0.000 0.438 104 L N 0.146 121.416 121.223 0.077 0.000 2.131 104 L HA 0.013 4.353 4.340 0.001 0.000 0.206 104 L C 2.526 179.446 176.870 0.083 0.000 1.087 104 L CA 1.842 56.726 54.840 0.072 0.000 0.767 104 L CB -0.589 41.508 42.059 0.063 0.000 0.917 104 L HN 0.067 nan 8.230 nan 0.000 0.441 105 A N -0.908 121.979 122.820 0.113 0.000 2.014 105 A HA -0.154 4.167 4.320 0.001 0.000 0.218 105 A C 2.206 179.866 177.584 0.128 0.000 1.163 105 A CA 1.160 53.274 52.037 0.128 0.000 0.652 105 A CB -0.621 18.523 19.000 0.240 0.000 0.808 105 A HN 0.609 nan 8.150 nan 0.000 0.449 106 E N -0.119 120.170 120.200 0.149 0.000 2.048 106 E HA -0.331 4.019 4.350 0.001 0.000 0.202 106 E C 2.267 178.926 176.600 0.099 0.000 1.021 106 E CA 1.840 58.325 56.400 0.141 0.000 0.825 106 E CB -0.118 29.651 29.700 0.116 0.000 0.756 106 E HN 0.401 nan 8.360 nan 0.000 0.454 107 R N 0.216 120.760 120.500 0.073 0.000 2.070 107 R HA -0.081 4.260 4.340 0.001 0.000 0.233 107 R C 2.349 178.662 176.300 0.021 0.000 1.137 107 R CA 2.429 58.559 56.100 0.049 0.000 0.945 107 R CB -1.186 29.139 30.300 0.042 0.000 0.845 107 R HN 0.202 nan 8.270 nan 0.000 0.430 108 T N 0.616 115.183 114.554 0.021 0.000 2.665 108 T HA -0.180 4.170 4.350 0.001 0.000 0.268 108 T C 1.745 176.429 174.700 -0.026 0.000 1.035 108 T CA 1.856 63.958 62.100 0.004 0.000 1.151 108 T CB -0.579 68.326 68.868 0.061 0.000 0.862 108 T HN 0.453 nan 8.240 nan 0.000 0.438 109 A N 0.885 123.677 122.820 -0.046 0.000 1.930 109 A HA 0.056 4.377 4.320 0.001 0.000 0.217 109 A C 2.310 179.858 177.584 -0.061 0.000 1.175 109 A CA 1.087 53.053 52.037 -0.119 0.000 0.627 109 A CB -0.708 18.115 19.000 -0.295 0.000 0.815 109 A HN 0.486 nan 8.150 nan 0.000 0.443 110 L N -0.343 120.875 121.223 -0.007 0.000 2.056 110 L HA -0.164 4.177 4.340 0.001 0.000 0.207 110 L C 2.139 178.993 176.870 -0.027 0.000 1.078 110 L CA 1.079 55.921 54.840 0.003 0.000 0.749 110 L CB -0.707 41.405 42.059 0.088 0.000 0.901 110 L HN 0.339 nan 8.230 nan 0.000 0.433 111 N N 0.456 119.131 118.700 -0.042 0.000 2.223 111 N HA -0.144 4.597 4.740 0.001 0.000 0.185 111 N C 1.853 177.285 175.510 -0.130 0.000 1.016 111 N CA 1.294 54.297 53.050 -0.080 0.000 0.863 111 N CB -0.173 38.242 38.487 -0.120 0.000 0.983 111 N HN 0.360 nan 8.380 nan 0.000 0.429 112 I N 0.675 121.159 120.570 -0.143 0.000 2.193 112 I HA -0.201 3.970 4.170 0.001 0.000 0.240 112 I C 2.076 178.111 176.117 -0.136 0.000 1.084 112 I CA 0.785 61.991 61.300 -0.157 0.000 1.365 112 I CB -0.211 37.753 38.000 -0.061 0.000 1.064 112 I HN 0.030 nan 8.210 nan 0.000 0.410 113 L N 0.464 121.586 121.223 -0.170 0.000 2.046 113 L HA -0.225 4.115 4.340 0.001 0.000 0.208 113 L C 2.878 179.650 176.870 -0.163 0.000 1.077 113 L CA 1.796 56.454 54.840 -0.304 0.000 0.747 113 L CB -0.742 40.869 42.059 -0.747 0.000 0.896 113 L HN 0.390 nan 8.230 nan 0.000 0.432 114 S N 0.104 115.789 115.700 -0.025 0.000 2.359 114 S HA -0.237 4.233 4.470 0.001 0.000 0.224 114 S C 2.095 176.757 174.600 0.104 0.000 1.035 114 S CA 1.153 59.473 58.200 0.201 0.000 1.018 114 S CB -0.373 62.935 63.200 0.181 0.000 0.876 114 S HN 0.365 nan 8.310 nan 0.000 0.448 115 R N 0.572 121.077 120.500 0.008 0.000 2.093 115 R HA 0.121 4.461 4.340 0.001 0.000 0.224 115 R C 2.878 179.167 176.300 -0.018 0.000 1.101 115 R CA 1.148 57.237 56.100 -0.018 0.000 0.979 115 R CB -0.614 29.640 30.300 -0.077 0.000 0.877 115 R HN 0.528 nan 8.270 nan 0.000 0.441 116 S N 0.083 115.758 115.700 -0.042 0.000 2.368 116 S HA -0.102 4.368 4.470 0.001 0.000 0.224 116 S C 1.903 176.519 174.600 0.027 0.000 1.029 116 S CA 1.550 59.730 58.200 -0.032 0.000 0.988 116 S CB -0.062 63.103 63.200 -0.058 0.000 0.838 116 S HN 0.230 nan 8.310 nan 0.000 0.462 117 S N 0.615 116.360 115.700 0.075 0.000 2.383 117 S HA 0.021 4.491 4.470 0.001 0.000 0.227 117 S C 2.010 176.675 174.600 0.108 0.000 1.026 117 S CA 1.017 59.298 58.200 0.136 0.000 0.981 117 S CB -0.984 62.398 63.200 0.304 0.000 0.818 117 S HN 0.701 nan 8.310 nan 0.000 0.472 118 G N 2.012 110.869 108.800 0.096 0.000 2.459 118 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 118 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 118 G C 1.323 176.252 174.900 0.049 0.000 1.183 118 G CA 0.866 46.007 45.100 0.069 0.000 0.776 118 G HN 0.495 nan 8.290 nan 0.000 0.552 119 I N 1.423 122.016 120.570 0.037 0.000 2.286 119 I HA -0.158 4.012 4.170 0.001 0.000 0.248 119 I C 3.277 179.414 176.117 0.033 0.000 1.115 119 I CA 0.880 62.202 61.300 0.037 0.000 1.392 119 I CB -0.208 37.813 38.000 0.034 0.000 1.065 119 I HN 0.257 nan 8.210 nan 0.000 0.418 120 A N 0.421 123.256 122.820 0.024 0.000 1.902 120 A HA -0.192 4.129 4.320 0.001 0.000 0.217 120 A C 2.394 180.005 177.584 0.046 0.000 1.181 120 A CA 2.407 54.449 52.037 0.009 0.000 0.623 120 A CB -1.033 17.962 19.000 -0.009 0.000 0.818 120 A HN 0.360 nan 8.150 nan 0.000 0.443 121 T N 0.321 114.909 114.554 0.057 0.000 2.674 121 T HA -0.030 4.320 4.350 0.001 0.000 0.265 121 T C 2.273 177.014 174.700 0.068 0.000 1.039 121 T CA 1.765 63.907 62.100 0.070 0.000 1.150 121 T CB -0.553 68.362 68.868 0.077 0.000 0.864 121 T HN 0.599 nan 8.240 nan 0.000 0.427 122 A N 1.268 124.116 122.820 0.047 0.000 1.940 122 A HA -0.120 4.200 4.320 0.001 0.000 0.219 122 A C 2.591 180.190 177.584 0.025 0.000 1.176 122 A CA 2.060 54.114 52.037 0.028 0.000 0.631 122 A CB -0.838 18.172 19.000 0.016 0.000 0.814 122 A HN 0.447 nan 8.150 nan 0.000 0.446 123 S N -1.636 114.088 115.700 0.040 0.000 2.383 123 S HA -0.128 4.343 4.470 0.001 0.000 0.227 123 S C 1.939 176.556 174.600 0.027 0.000 1.026 123 S CA 0.982 59.203 58.200 0.035 0.000 0.981 123 S CB -0.472 62.750 63.200 0.037 0.000 0.818 123 S HN 0.790 nan 8.310 nan 0.000 0.472 124 H N 2.420 121.469 119.070 -0.035 0.000 2.372 124 H HA 0.029 4.585 4.556 0.001 0.000 0.301 124 H C 1.893 177.183 175.328 -0.064 0.000 1.065 124 H CA 1.513 57.529 56.048 -0.054 0.000 1.364 124 H CB 0.041 29.758 29.762 -0.075 0.000 1.406 124 H HN 0.443 nan 8.280 nan 0.000 0.521 125 K N 0.045 120.443 120.400 -0.003 0.000 2.365 125 K HA -0.018 4.302 4.320 0.001 0.000 0.199 125 K C 2.056 178.603 176.600 -0.089 0.000 1.045 125 K CA 1.142 57.396 56.287 -0.055 0.000 0.962 125 K CB 0.111 32.609 32.500 -0.005 0.000 0.759 125 K HN 0.284 nan 8.250 nan 0.000 0.469 126 I N 1.035 121.560 120.570 -0.074 0.000 2.494 126 I HA -0.090 4.081 4.170 0.001 0.000 0.250 126 I C 2.383 178.452 176.117 -0.080 0.000 1.112 126 I CA 0.469 61.730 61.300 -0.064 0.000 1.438 126 I CB 0.050 38.028 38.000 -0.037 0.000 1.111 126 I HN 0.122 nan 8.210 nan 0.000 0.431 127 I N 0.546 121.057 120.570 -0.098 0.000 2.394 127 I HA -0.268 3.902 4.170 0.001 0.000 0.251 127 I C 2.605 178.650 176.117 -0.120 0.000 1.136 127 I CA 1.534 62.785 61.300 -0.081 0.000 1.425 127 I CB 0.144 38.099 38.000 -0.075 0.000 1.079 127 I HN 0.270 nan 8.210 nan 0.000 0.425 128 S N 0.504 116.071 115.700 -0.221 0.000 2.395 128 S HA -0.131 4.340 4.470 0.001 0.000 0.225 128 S C 2.085 176.615 174.600 -0.116 0.000 1.027 128 S CA 0.564 58.641 58.200 -0.205 0.000 0.965 128 S CB -0.733 62.275 63.200 -0.320 0.000 0.812 128 S HN 0.539 nan 8.310 nan 0.000 0.482 129 L N 1.000 122.159 121.223 -0.107 0.000 2.079 129 L HA -0.043 4.298 4.340 0.001 0.000 0.210 129 L C 2.705 179.536 176.870 -0.065 0.000 1.081 129 L CA 1.511 56.306 54.840 -0.075 0.000 0.752 129 L CB -0.592 41.425 42.059 -0.070 0.000 0.896 129 L HN 0.523 nan 8.230 nan 0.000 0.433 130 A N -1.064 121.719 122.820 -0.062 0.000 2.132 130 A HA -0.090 4.231 4.320 0.001 0.000 0.213 130 A C 2.094 179.698 177.584 0.034 0.000 1.154 130 A CA 0.495 52.499 52.037 -0.055 0.000 0.753 130 A CB -0.216 18.728 19.000 -0.093 0.000 0.826 130 A HN 0.292 nan 8.150 nan 0.000 0.469 131 R N 0.810 121.316 120.500 0.011 0.000 2.115 131 R HA -0.035 4.306 4.340 0.001 0.000 0.226 131 R C 1.888 178.183 176.300 -0.009 0.000 1.100 131 R CA 1.390 57.494 56.100 0.006 0.000 0.980 131 R CB -0.396 29.881 30.300 -0.040 0.000 0.875 131 R HN 0.558 nan 8.270 nan 0.000 0.445 132 S N -1.009 114.677 115.700 -0.023 0.000 2.840 132 S HA 0.000 4.471 4.470 0.001 0.000 0.235 132 S C 0.584 175.173 174.600 -0.017 0.000 0.968 132 S CA 0.450 58.636 58.200 -0.023 0.000 1.026 132 S CB -0.217 62.965 63.200 -0.031 0.000 0.788 132 S HN 0.294 nan 8.310 nan 0.000 0.487 133 T N -4.349 110.201 114.554 -0.005 0.000 3.460 133 T HA 0.594 4.945 4.350 0.001 0.000 0.304 133 T C 1.301 176.010 174.700 0.016 0.000 0.991 133 T CA 0.234 62.330 62.100 -0.006 0.000 0.975 133 T CB -0.031 68.820 68.868 -0.028 0.000 1.196 133 T HN 0.986 nan 8.240 nan 0.000 0.490 134 G N 1.426 110.235 108.800 0.015 0.000 2.377 134 G HA2 -0.361 3.600 3.960 0.001 0.000 0.250 134 G HA3 -0.361 3.600 3.960 0.001 0.000 0.250 134 G C -0.022 174.893 174.900 0.024 0.000 1.039 134 G CA 0.129 45.236 45.100 0.011 0.000 0.625 134 G HN 0.816 nan 8.290 nan 0.000 0.526 135 Y N 2.452 122.703 120.300 -0.082 0.000 2.802 135 Y HA 0.364 4.914 4.550 0.001 0.000 0.333 135 Y C 1.411 177.268 175.900 -0.071 0.000 1.244 135 Y CA 1.152 59.193 58.100 -0.097 0.000 1.558 135 Y CB 0.476 38.837 38.460 -0.165 0.000 1.233 135 Y HN 0.198 nan 8.280 nan 0.000 0.547 136 K N 4.473 124.524 120.400 -0.583 0.000 2.413 136 K HA 0.211 4.532 4.320 0.001 0.000 0.204 136 K C 1.130 177.362 176.600 -0.613 0.000 1.041 136 K CA 0.259 56.276 56.287 -0.451 0.000 1.082 136 K CB 0.684 33.043 32.500 -0.235 0.000 0.871 136 K HN 0.902 nan 8.250 nan 0.000 0.535 137 G N 0.638 108.657 108.800 -1.302 0.000 2.935 137 G HA2 0.039 3.999 3.960 0.001 0.000 0.157 137 G HA3 0.039 3.999 3.960 0.001 0.000 0.157 137 G C -0.213 174.473 174.900 -0.357 0.000 1.712 137 G CA 0.301 44.933 45.100 -0.780 0.000 1.071 137 G HN 0.124 nan 8.290 nan 0.000 0.539 138 T N -1.001 113.618 114.554 0.109 0.000 2.889 138 T HA 0.465 4.816 4.350 0.001 0.000 0.315 138 T C -1.359 173.538 174.700 0.328 0.000 1.291 138 T CA -0.664 61.556 62.100 0.202 0.000 1.028 138 T CB 1.202 70.124 68.868 0.091 0.000 1.235 138 T HN 0.194 nan 8.240 nan 0.000 0.491 139 I N 3.152 123.853 120.570 0.219 0.000 2.385 139 I HA 0.720 4.890 4.170 0.001 0.000 0.294 139 I C 0.586 176.792 176.117 0.148 0.000 0.988 139 I CA -0.669 60.739 61.300 0.179 0.000 1.265 139 I CB 0.894 38.958 38.000 0.107 0.000 1.388 139 I HN 0.822 nan 8.210 nan 0.000 0.480 140 A N 4.329 127.249 122.820 0.168 0.000 2.430 140 A HA 0.890 5.211 4.320 0.001 0.000 0.300 140 A C 0.111 177.795 177.584 0.167 0.000 1.124 140 A CA -0.324 51.823 52.037 0.182 0.000 0.766 140 A CB 1.476 20.643 19.000 0.278 0.000 1.328 140 A HN 0.773 nan 8.150 nan 0.000 0.424 141 G N -0.824 108.074 108.800 0.163 0.000 2.543 141 G HA2 0.616 4.576 3.960 0.001 0.000 0.267 141 G HA3 0.616 4.576 3.960 0.001 0.000 0.267 141 G C 0.209 175.145 174.900 0.060 0.000 1.406 141 G CA 0.427 45.621 45.100 0.156 0.000 1.048 141 G HN 1.581 nan 8.290 nan 0.000 0.548 142 T N -4.156 110.445 114.554 0.079 0.000 2.618 142 T HA 0.449 4.800 4.350 0.001 0.000 0.286 142 T C 0.519 175.150 174.700 -0.116 0.000 1.027 142 T CA -0.776 61.287 62.100 -0.062 0.000 1.063 142 T CB 1.687 70.580 68.868 0.041 0.000 1.440 142 T HN 0.272 nan 8.240 nan 0.000 0.505 143 R N 0.094 120.542 120.500 -0.087 0.000 2.393 143 R HA 0.229 4.570 4.340 0.001 0.000 0.244 143 R C 0.364 176.645 176.300 -0.032 0.000 0.920 143 R CA -0.133 55.909 56.100 -0.098 0.000 1.076 143 R CB 0.152 30.407 30.300 -0.074 0.000 1.119 143 R HN 0.456 nan 8.270 nan 0.000 0.524 144 K N 1.975 122.427 120.400 0.086 0.000 3.216 144 K HA 0.022 4.343 4.320 0.001 0.000 0.277 144 K C 0.229 176.949 176.600 0.201 0.000 1.246 144 K CA 0.166 56.531 56.287 0.130 0.000 1.227 144 K CB 0.051 32.615 32.500 0.107 0.000 1.487 144 K HN 0.117 nan 8.250 nan 0.000 0.341 145 T N -2.420 112.160 114.554 0.044 0.000 2.902 145 T HA 0.169 4.520 4.350 0.001 0.000 0.280 145 T C 0.541 175.246 174.700 0.009 0.000 0.992 145 T CA -0.751 61.351 62.100 0.005 0.000 1.015 145 T CB 1.273 70.048 68.868 -0.155 0.000 1.044 145 T HN -0.005 nan 8.240 nan 0.000 0.520 146 T N 3.808 118.364 114.554 0.005 0.000 2.888 146 T HA 0.273 4.623 4.350 0.001 0.000 0.301 146 T C -2.325 172.373 174.700 -0.004 0.000 1.001 146 T CA -0.447 61.650 62.100 -0.005 0.000 1.147 146 T CB 0.032 68.886 68.868 -0.023 0.000 0.931 146 T HN 0.486 nan 8.240 nan 0.000 0.541 147 P HA 0.187 nan 4.420 nan 0.000 0.263 147 P C 1.057 178.384 177.300 0.045 0.000 1.195 147 P CA 0.792 63.904 63.100 0.020 0.000 0.762 147 P CB 0.201 31.912 31.700 0.019 0.000 0.799 148 G N 2.689 111.531 108.800 0.070 0.000 2.179 148 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 148 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 148 G C 0.325 175.330 174.900 0.175 0.000 0.977 148 G CA 0.116 45.293 45.100 0.129 0.000 0.641 148 G HN 0.552 nan 8.290 nan 0.000 0.533 149 L N 0.185 121.468 121.223 0.099 0.000 3.168 149 L HA 0.530 4.871 4.340 0.001 0.000 0.277 149 L C 1.984 178.875 176.870 0.035 0.000 1.245 149 L CA 0.703 55.596 54.840 0.088 0.000 1.035 149 L CB 0.044 42.093 42.059 -0.017 0.000 1.399 149 L HN 0.285 nan 8.230 nan 0.000 0.580 150 R N -0.336 120.181 120.500 0.028 0.000 2.083 150 R HA -0.183 4.158 4.340 0.001 0.000 0.237 150 R C 2.257 178.561 176.300 0.006 0.000 1.137 150 R CA 1.901 57.958 56.100 -0.072 0.000 0.951 150 R CB -0.102 30.097 30.300 -0.167 0.000 0.851 150 R HN 0.354 nan 8.270 nan 0.000 0.434 151 R N 0.234 120.861 120.500 0.211 0.000 2.083 151 R HA -0.178 4.162 4.340 0.001 0.000 0.237 151 R C 2.310 178.732 176.300 0.203 0.000 1.137 151 R CA 1.795 58.100 56.100 0.342 0.000 0.951 151 R CB -0.403 30.119 30.300 0.368 0.000 0.851 151 R HN 0.310 nan 8.270 nan 0.000 0.434 152 L N 1.414 122.642 121.223 0.008 0.000 2.056 152 L HA -0.118 4.222 4.340 0.001 0.000 0.207 152 L C 1.700 178.498 176.870 -0.120 0.000 1.078 152 L CA 1.859 56.495 54.840 -0.340 0.000 0.749 152 L CB -0.395 41.334 42.059 -0.551 0.000 0.901 152 L HN 0.203 nan 8.230 nan 0.000 0.433 153 E N -0.665 119.489 120.200 -0.078 0.000 2.072 153 E HA -0.183 4.168 4.350 0.001 0.000 0.191 153 E C 2.020 178.589 176.600 -0.053 0.000 0.985 153 E CA 0.930 57.290 56.400 -0.067 0.000 0.801 153 E CB -0.084 29.563 29.700 -0.089 0.000 0.750 153 E HN 0.410 nan 8.360 nan 0.000 0.452 154 K N 0.426 120.802 120.400 -0.039 0.000 2.097 154 K HA -0.151 4.170 4.320 0.001 0.000 0.205 154 K C 2.047 178.688 176.600 0.068 0.000 1.050 154 K CA 0.839 57.118 56.287 -0.013 0.000 0.938 154 K CB -0.394 32.128 32.500 0.036 0.000 0.718 154 K HN 0.220 nan 8.250 nan 0.000 0.442 155 Y N 2.253 122.557 120.300 0.007 0.000 2.145 155 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 155 Y C 2.390 178.239 175.900 -0.085 0.000 1.145 155 Y CA 1.715 59.816 58.100 0.003 0.000 1.148 155 Y CB -0.202 38.314 38.460 0.093 0.000 0.981 155 Y HN -0.024 nan 8.280 nan 0.000 0.507 156 S N 0.386 116.097 115.700 0.019 0.000 2.368 156 S HA -0.261 4.209 4.470 0.001 0.000 0.225 156 S C 2.005 176.527 174.600 -0.129 0.000 1.030 156 S CA 1.796 59.953 58.200 -0.071 0.000 0.999 156 S CB -0.440 62.752 63.200 -0.013 0.000 0.844 156 S HN 0.499 nan 8.310 nan 0.000 0.459 157 M N 0.832 120.383 119.600 -0.082 0.000 2.082 157 M HA -0.136 4.345 4.480 0.001 0.000 0.258 157 M C 2.061 178.291 176.300 -0.117 0.000 1.069 157 M CA 1.505 56.769 55.300 -0.059 0.000 1.102 157 M CB -0.678 31.906 32.600 -0.028 0.000 1.336 157 M HN 0.261 nan 8.290 nan 0.000 0.404 158 L N -0.636 120.470 121.223 -0.195 0.000 1.989 158 L HA -0.226 4.115 4.340 0.001 0.000 0.211 158 L C 2.426 179.005 176.870 -0.485 0.000 1.071 158 L CA 1.173 55.853 54.840 -0.266 0.000 0.749 158 L CB -0.714 41.164 42.059 -0.301 0.000 0.890 158 L HN 0.145 nan 8.230 nan 0.000 0.431 159 V N 0.088 119.520 119.914 -0.803 0.000 2.490 159 V HA -0.214 3.906 4.120 0.001 0.000 0.250 159 V C 2.490 178.400 176.094 -0.306 0.000 1.061 159 V CA 1.849 63.635 62.300 -0.857 0.000 1.064 159 V CB -1.207 30.188 31.823 -0.714 0.000 0.670 159 V HN 0.612 nan 8.190 nan 0.000 0.461 160 G N -0.833 107.856 108.800 -0.185 0.000 2.509 160 G HA2 0.216 4.176 3.960 0.001 0.000 0.218 160 G HA3 0.216 4.176 3.960 0.001 0.000 0.218 160 G C 1.298 176.236 174.900 0.063 0.000 1.124 160 G CA 0.920 46.009 45.100 -0.018 0.000 0.776 160 G HN 0.999 nan 8.290 nan 0.000 0.547 161 G N -2.126 106.677 108.800 0.006 0.000 2.179 161 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 161 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 161 G C 0.385 175.301 174.900 0.025 0.000 0.990 161 G CA 0.095 45.224 45.100 0.048 0.000 0.646 161 G HN 0.555 nan 8.290 nan 0.000 0.517 162 C N 0.787 120.095 119.300 0.014 0.000 2.347 162 C HA 0.666 5.126 4.460 0.001 0.000 0.366 162 C C 0.621 175.634 174.990 0.039 0.000 1.241 162 C CA -0.680 58.357 59.018 0.033 0.000 2.360 162 C CB 1.447 29.212 27.740 0.043 0.000 2.290 162 C HN 0.533 nan 8.230 nan 0.000 0.587 163 D N 0.358 120.795 120.400 0.062 0.000 2.255 163 D HA 0.122 4.762 4.640 0.001 0.000 0.249 163 D C 1.023 177.370 176.300 0.078 0.000 1.078 163 D CA 0.154 54.192 54.000 0.063 0.000 0.896 163 D CB 1.543 42.383 40.800 0.067 0.000 1.194 163 D HN 0.765 nan 8.370 nan 0.000 0.429 164 T N 0.772 115.369 114.554 0.070 0.000 3.043 164 T HA 0.006 4.356 4.350 0.001 0.000 0.263 164 T C 0.887 175.674 174.700 0.144 0.000 1.094 164 T CA 0.891 63.034 62.100 0.073 0.000 1.127 164 T CB -0.148 68.765 68.868 0.074 0.000 0.905 164 T HN 0.805 nan 8.240 nan 0.000 0.490 165 H N 1.004 120.091 119.070 0.027 0.000 3.278 165 H HA -0.182 4.374 4.556 0.001 0.000 0.142 165 H C 0.145 175.493 175.328 0.034 0.000 1.007 165 H CA 0.135 56.198 56.048 0.026 0.000 1.045 165 H CB -0.244 29.526 29.762 0.014 0.000 1.951 165 H HN 0.695 nan 8.280 nan 0.000 0.304 166 R N 1.271 121.925 120.500 0.256 0.000 2.638 166 R HA -0.068 4.273 4.340 0.001 0.000 0.268 166 R C 0.273 176.686 176.300 0.189 0.000 1.006 166 R CA 0.733 56.952 56.100 0.199 0.000 1.088 166 R CB 0.031 30.462 30.300 0.219 0.000 0.950 166 R HN 0.607 nan 8.270 nan 0.000 0.419 167 Y N 1.703 122.036 120.300 0.054 0.000 2.243 167 Y HA -0.094 4.456 4.550 0.001 0.000 0.293 167 Y C 0.134 176.051 175.900 0.029 0.000 1.124 167 Y CA 2.051 60.172 58.100 0.035 0.000 1.159 167 Y CB 0.389 38.867 38.460 0.029 0.000 1.008 167 Y HN 0.965 nan 8.280 nan 0.000 0.527 168 D N -2.594 117.928 120.400 0.204 0.000 2.895 168 D HA 0.146 4.787 4.640 0.001 0.000 0.320 168 D C -0.350 176.003 176.300 0.089 0.000 1.249 168 D CA -0.569 53.502 54.000 0.119 0.000 0.997 168 D CB -0.049 40.875 40.800 0.207 0.000 1.430 168 D HN -0.039 nan 8.370 nan 0.000 0.558 169 L N -0.057 121.208 121.223 0.070 0.000 2.693 169 L HA 0.190 4.530 4.340 0.001 0.000 0.242 169 L C 0.541 177.443 176.870 0.055 0.000 1.157 169 L CA 0.461 55.334 54.840 0.056 0.000 0.929 169 L CB -0.391 41.697 42.059 0.050 0.000 1.103 169 L HN 0.313 nan 8.230 nan 0.000 0.430 170 S N -2.419 113.320 115.700 0.065 0.000 2.733 170 S HA 0.094 4.565 4.470 0.001 0.000 0.247 170 S C 1.368 175.991 174.600 0.039 0.000 1.043 170 S CA -0.272 57.956 58.200 0.046 0.000 1.066 170 S CB 0.830 64.058 63.200 0.046 0.000 1.045 170 S HN 0.210 nan 8.310 nan 0.000 0.586 171 S N 1.589 117.324 115.700 0.059 0.000 2.540 171 S HA 0.468 4.938 4.470 0.001 0.000 0.218 171 S C 0.026 174.643 174.600 0.028 0.000 0.977 171 S CA -0.162 58.069 58.200 0.051 0.000 0.918 171 S CB 0.221 63.485 63.200 0.106 0.000 0.806 171 S HN 0.610 nan 8.310 nan 0.000 0.496 172 M N 0.305 119.918 119.600 0.021 0.000 2.956 172 M HA 0.295 4.776 4.480 0.001 0.000 0.272 172 M C -2.341 173.960 176.300 0.002 0.000 1.132 172 M CA -0.521 54.782 55.300 0.004 0.000 0.805 172 M CB 1.013 33.616 32.600 0.005 0.000 1.639 172 M HN -0.198 nan 8.290 nan 0.000 0.520 173 V N 2.778 122.682 119.914 -0.017 0.000 2.394 173 V HA 0.516 4.636 4.120 0.001 0.000 0.282 173 V C -0.438 175.617 176.094 -0.066 0.000 1.031 173 V CA -0.279 61.998 62.300 -0.038 0.000 0.881 173 V CB 1.406 33.204 31.823 -0.043 0.000 0.982 173 V HN 0.816 nan 8.190 nan 0.000 0.451 174 M N 6.112 125.649 119.600 -0.104 0.000 2.018 174 M HA 0.502 4.982 4.480 0.001 0.000 0.311 174 M C -1.164 174.934 176.300 -0.338 0.000 0.928 174 M CA -0.214 55.003 55.300 -0.138 0.000 0.911 174 M CB 1.384 33.947 32.600 -0.063 0.000 1.447 174 M HN 0.470 nan 8.290 nan 0.000 0.407 175 L N 3.374 124.370 121.223 -0.377 0.000 2.307 175 L HA 0.544 4.885 4.340 0.001 0.000 0.282 175 L C -0.167 176.477 176.870 -0.376 0.000 1.051 175 L CA -0.668 53.794 54.840 -0.630 0.000 0.804 175 L CB 1.116 42.964 42.059 -0.351 0.000 1.197 175 L HN 0.526 nan 8.230 nan 0.000 0.431 176 K N 0.300 120.534 120.400 -0.277 0.000 2.246 176 K HA 0.249 4.569 4.320 0.001 0.000 0.239 176 K C 0.540 177.015 176.600 -0.210 0.000 1.089 176 K CA -0.547 55.662 56.287 -0.130 0.000 0.892 176 K CB 0.532 33.004 32.500 -0.047 0.000 1.334 176 K HN 0.560 nan 8.250 nan 0.000 0.507 177 D N -0.267 119.844 120.400 -0.481 0.000 2.149 177 D HA -0.257 4.383 4.640 0.001 0.000 0.194 177 D C 0.724 176.260 176.300 -1.272 0.000 1.001 177 D CA 1.977 55.283 54.000 -1.156 0.000 0.849 177 D CB -0.397 39.439 40.800 -1.606 0.000 0.939 177 D HN 0.490 nan 8.370 nan 0.000 0.449 178 N N -0.132 118.194 118.700 -0.625 0.000 2.021 178 N HA -0.224 4.516 4.740 0.001 0.000 0.198 178 N C 1.593 177.064 175.510 -0.066 0.000 1.041 178 N CA 1.683 54.687 53.050 -0.078 0.000 0.862 178 N CB -0.358 38.087 38.487 -0.069 0.000 1.048 178 N HN 0.353 nan 8.380 nan 0.000 0.427 179 H N -0.111 118.894 119.070 -0.108 0.000 2.491 179 H HA 0.030 4.588 4.556 0.002 0.000 0.290 179 H C 1.578 176.865 175.328 -0.069 0.000 1.050 179 H CA 0.654 56.666 56.048 -0.058 0.000 1.309 179 H CB 0.059 29.782 29.762 -0.065 0.000 1.392 179 H HN 0.277 nan 8.280 nan 0.000 0.554 180 I N -0.897 119.645 120.570 -0.047 0.000 2.400 180 I HA -0.173 3.997 4.170 0.001 0.000 0.248 180 I C 1.793 177.928 176.117 0.029 0.000 1.109 180 I CA 0.536 61.789 61.300 -0.077 0.000 1.425 180 I CB -0.970 36.904 38.000 -0.211 0.000 1.094 180 I HN 0.343 nan 8.210 nan 0.000 0.425 181 W N 1.751 123.066 121.300 0.026 0.000 2.335 181 W HA -0.121 4.539 4.660 0.000 0.000 0.311 181 W C 2.874 179.395 176.519 0.003 0.000 1.213 181 W CA 1.437 58.787 57.345 0.009 0.000 1.274 181 W CB -1.354 28.106 29.460 0.001 0.000 1.148 181 W HN 0.140 nan 8.180 nan 0.000 0.498 182 A N 0.744 123.709 122.820 0.241 0.000 1.865 182 A HA -0.239 4.081 4.320 0.001 0.000 0.217 182 A C 2.014 179.653 177.584 0.091 0.000 1.191 182 A CA 3.367 55.481 52.037 0.128 0.000 0.623 182 A CB -1.379 17.663 19.000 0.070 0.000 0.826 182 A HN 0.327 nan 8.150 nan 0.000 0.444 183 T N -4.594 110.008 114.554 0.080 0.000 3.023 183 T HA 0.378 4.728 4.350 0.001 0.000 0.266 183 T C 1.587 176.321 174.700 0.057 0.000 1.093 183 T CA 1.297 63.432 62.100 0.058 0.000 1.129 183 T CB 0.165 69.062 68.868 0.048 0.000 0.899 183 T HN 1.737 nan 8.240 nan 0.000 0.491 184 G N 1.080 109.926 108.800 0.076 0.000 2.397 184 G HA2 -0.152 3.809 3.960 0.001 0.000 0.211 184 G HA3 -0.152 3.809 3.960 0.001 0.000 0.211 184 G C 0.295 175.231 174.900 0.060 0.000 1.077 184 G CA 0.253 45.395 45.100 0.071 0.000 0.649 184 G HN 1.612 nan 8.290 nan 0.000 0.511 185 S N -0.788 114.934 115.700 0.037 0.000 2.550 185 S HA 0.698 5.168 4.470 0.001 0.000 0.270 185 S C 0.934 175.532 174.600 -0.003 0.000 1.145 185 S CA -0.103 58.108 58.200 0.018 0.000 0.852 185 S CB 1.434 64.643 63.200 0.014 0.000 1.119 185 S HN 0.526 nan 8.310 nan 0.000 0.465 186 I N 1.173 121.729 120.570 -0.023 0.000 2.315 186 I HA -0.203 3.967 4.170 0.001 0.000 0.251 186 I C 2.319 178.417 176.117 -0.032 0.000 1.125 186 I CA 1.611 62.885 61.300 -0.043 0.000 1.392 186 I CB -0.727 37.237 38.000 -0.060 0.000 1.065 186 I HN 0.769 nan 8.210 nan 0.000 0.424 187 T N 0.276 114.818 114.554 -0.020 0.000 2.857 187 T HA -0.070 4.280 4.350 0.001 0.000 0.266 187 T C 1.721 176.418 174.700 -0.004 0.000 1.048 187 T CA 1.010 63.101 62.100 -0.014 0.000 1.139 187 T CB -0.215 68.647 68.868 -0.009 0.000 0.874 187 T HN 0.313 nan 8.240 nan 0.000 0.455 188 N N 1.509 120.211 118.700 0.004 0.000 2.188 188 N HA 0.037 4.778 4.740 0.001 0.000 0.184 188 N C 2.159 177.678 175.510 0.014 0.000 1.018 188 N CA 1.217 54.274 53.050 0.012 0.000 0.858 188 N CB -0.460 38.040 38.487 0.020 0.000 0.989 188 N HN 0.408 nan 8.380 nan 0.000 0.426 189 A N 0.848 123.675 122.820 0.012 0.000 1.877 189 A HA -0.066 4.255 4.320 0.001 0.000 0.216 189 A C 2.496 180.082 177.584 0.004 0.000 1.186 189 A CA 1.280 53.328 52.037 0.018 0.000 0.620 189 A CB -0.778 18.230 19.000 0.012 0.000 0.822 189 A HN 0.097 nan 8.150 nan 0.000 0.443 190 V N 0.167 120.074 119.914 -0.013 0.000 2.427 190 V HA -0.251 3.870 4.120 0.001 0.000 0.248 190 V C 2.416 178.508 176.094 -0.003 0.000 1.051 190 V CA 2.244 64.533 62.300 -0.017 0.000 1.048 190 V CB -0.672 31.134 31.823 -0.028 0.000 0.666 190 V HN 0.522 nan 8.190 nan 0.000 0.456 191 K N 0.092 120.494 120.400 0.003 0.000 2.057 191 K HA -0.149 4.171 4.320 0.001 0.000 0.207 191 K C 2.095 178.703 176.600 0.015 0.000 1.049 191 K CA 1.495 57.787 56.287 0.009 0.000 0.931 191 K CB -0.253 32.254 32.500 0.010 0.000 0.714 191 K HN 0.457 nan 8.250 nan 0.000 0.440 192 N N 0.917 119.627 118.700 0.017 0.000 2.106 192 N HA -0.126 4.615 4.740 0.001 0.000 0.188 192 N C 1.838 177.362 175.510 0.022 0.000 1.029 192 N CA 1.343 54.407 53.050 0.023 0.000 0.848 192 N CB -0.338 38.167 38.487 0.030 0.000 1.007 192 N HN 0.146 nan 8.380 nan 0.000 0.423 193 A N 1.458 124.289 122.820 0.018 0.000 1.908 193 A HA -0.177 4.144 4.320 0.001 0.000 0.218 193 A C 2.298 179.888 177.584 0.010 0.000 1.181 193 A CA 1.736 53.780 52.037 0.012 0.000 0.627 193 A CB -0.497 18.499 19.000 -0.006 0.000 0.818 193 A HN 0.182 nan 8.150 nan 0.000 0.445 194 R N 0.132 120.639 120.500 0.011 0.000 2.115 194 R HA 0.024 4.365 4.340 0.001 0.000 0.230 194 R C 2.040 178.357 176.300 0.027 0.000 1.111 194 R CA 1.681 57.792 56.100 0.018 0.000 0.976 194 R CB -0.848 29.464 30.300 0.021 0.000 0.870 194 R HN 0.399 nan 8.270 nan 0.000 0.445 195 A N -0.246 122.589 122.820 0.025 0.000 2.019 195 A HA -0.088 4.233 4.320 0.001 0.000 0.219 195 A C 2.005 179.605 177.584 0.028 0.000 1.164 195 A CA 1.782 53.836 52.037 0.028 0.000 0.644 195 A CB -0.425 18.589 19.000 0.024 0.000 0.805 195 A HN 0.287 nan 8.150 nan 0.000 0.449 196 V N -3.336 116.592 119.914 0.023 0.000 2.908 196 V HA -0.068 4.053 4.120 0.001 0.000 0.240 196 V C 2.404 178.505 176.094 0.012 0.000 1.117 196 V CA 0.761 63.073 62.300 0.020 0.000 1.133 196 V CB -1.039 30.796 31.823 0.020 0.000 0.857 196 V HN 0.764 nan 8.190 nan 0.000 0.478 197 C N 1.356 120.659 119.300 0.004 0.000 2.464 197 C HA 0.584 5.045 4.460 0.001 0.000 0.278 197 C C 1.736 176.707 174.990 -0.031 0.000 1.375 197 C CA -0.022 58.986 59.018 -0.017 0.000 1.761 197 C CB -1.548 26.179 27.740 -0.023 0.000 1.944 197 C HN 1.516 nan 8.230 nan 0.000 0.509 198 G N 0.783 109.588 108.800 0.008 0.000 2.741 198 G HA2 -0.237 3.724 3.960 0.001 0.000 0.222 198 G HA3 -0.237 3.724 3.960 0.001 0.000 0.222 198 G C -0.041 174.882 174.900 0.038 0.000 1.364 198 G CA 0.382 45.513 45.100 0.053 0.000 0.866 198 G HN 1.254 nan 8.290 nan 0.000 0.555 199 F N -0.730 119.218 119.950 -0.003 0.000 2.234 199 F HA 0.356 4.884 4.527 0.001 0.000 0.299 199 F C 2.541 178.338 175.800 -0.005 0.000 1.087 199 F CA 1.810 59.806 58.000 -0.006 0.000 1.340 199 F CB -0.979 38.016 39.000 -0.008 0.000 1.031 199 F HN 0.937 nan 8.300 nan 0.000 0.500 200 A N 0.674 122.785 122.820 -1.182 0.000 2.067 200 A HA 0.141 4.461 4.320 0.001 0.000 0.219 200 A C 1.107 178.479 177.584 -0.353 0.000 1.158 200 A CA 1.146 52.648 52.037 -0.891 0.000 0.661 200 A CB -0.976 17.492 19.000 -0.886 0.000 0.801 200 A HN 0.394 nan 8.150 nan 0.000 0.452 201 V N -0.506 119.268 119.914 -0.233 0.000 2.628 201 V HA 0.506 4.626 4.120 0.001 0.000 0.306 201 V C -0.412 175.639 176.094 -0.071 0.000 1.045 201 V CA -1.220 61.007 62.300 -0.122 0.000 0.905 201 V CB 1.648 33.416 31.823 -0.093 0.000 0.997 201 V HN 0.379 nan 8.190 nan 0.000 0.436 202 K N 4.686 125.057 120.400 -0.048 0.000 2.120 202 K HA 0.606 4.926 4.320 0.001 0.000 0.245 202 K C -0.860 175.726 176.600 -0.025 0.000 1.024 202 K CA -0.374 55.897 56.287 -0.027 0.000 0.906 202 K CB 1.117 33.603 32.500 -0.022 0.000 1.051 202 K HN 0.668 nan 8.250 nan 0.000 0.491 203 I N 1.107 121.666 120.570 -0.019 0.000 2.499 203 I HA 0.180 4.351 4.170 0.001 0.000 0.288 203 I C -0.647 175.451 176.117 -0.033 0.000 1.048 203 I CA -0.549 60.733 61.300 -0.030 0.000 1.062 203 I CB 2.081 40.063 38.000 -0.030 0.000 1.238 203 I HN 0.621 nan 8.210 nan 0.000 0.426 204 E N 6.015 126.189 120.200 -0.044 0.000 2.183 204 E HA 0.655 5.005 4.350 0.001 0.000 0.271 204 E C -1.728 174.824 176.600 -0.079 0.000 0.919 204 E CA -0.649 55.726 56.400 -0.042 0.000 0.781 204 E CB 2.225 31.917 29.700 -0.013 0.000 1.140 204 E HN 0.361 nan 8.360 nan 0.000 0.402 205 V N 3.863 123.727 119.914 -0.084 0.000 2.495 205 V HA 0.210 4.331 4.120 0.001 0.000 0.298 205 V C -0.028 176.005 176.094 -0.102 0.000 1.031 205 V CA -0.762 61.472 62.300 -0.110 0.000 0.871 205 V CB 1.535 33.291 31.823 -0.112 0.000 0.988 205 V HN 0.807 nan 8.190 nan 0.000 0.432 206 E N 3.164 123.295 120.200 -0.115 0.000 1.979 206 E HA 0.188 4.538 4.350 0.001 0.000 0.285 206 E C -0.418 176.120 176.600 -0.103 0.000 1.188 206 E CA -0.460 55.880 56.400 -0.100 0.000 1.214 206 E CB 0.048 29.687 29.700 -0.102 0.000 1.210 206 E HN 0.837 nan 8.360 nan 0.000 0.477 207 C N 2.457 121.701 119.300 -0.093 0.000 2.652 207 C HA 0.150 4.610 4.460 0.001 0.000 0.412 207 C C 1.256 176.207 174.990 -0.065 0.000 1.294 207 C CA -0.444 58.523 59.018 -0.085 0.000 2.127 207 C CB -0.093 27.596 27.740 -0.086 0.000 2.691 207 C HN 0.712 nan 8.230 nan 0.000 0.615 208 L N 2.289 123.480 121.223 -0.053 0.000 3.289 208 L HA 0.301 4.641 4.340 0.001 0.000 0.291 208 L C 0.363 177.221 176.870 -0.020 0.000 1.279 208 L CA 0.500 55.320 54.840 -0.033 0.000 1.025 208 L CB -0.193 41.850 42.059 -0.026 0.000 1.413 208 L HN 0.782 nan 8.230 nan 0.000 0.593 209 S N 0.032 115.717 115.700 -0.025 0.000 2.570 209 S HA 0.109 4.579 4.470 0.001 0.000 0.286 209 S C 0.752 175.338 174.600 -0.024 0.000 1.143 209 S CA -0.574 57.617 58.200 -0.016 0.000 0.921 209 S CB 1.158 64.353 63.200 -0.009 0.000 1.108 209 S HN 0.368 nan 8.310 nan 0.000 0.456 210 E N 3.194 123.385 120.200 -0.015 0.000 2.209 210 E HA -0.202 4.149 4.350 0.001 0.000 0.196 210 E C 0.486 177.072 176.600 -0.023 0.000 0.993 210 E CA 1.800 58.190 56.400 -0.017 0.000 0.819 210 E CB -0.458 29.242 29.700 -0.000 0.000 0.745 210 E HN 0.719 nan 8.360 nan 0.000 0.477 211 D N 1.803 122.193 120.400 -0.017 0.000 2.084 211 D HA -0.192 4.449 4.640 0.001 0.000 0.194 211 D C 2.110 178.394 176.300 -0.027 0.000 0.990 211 D CA 2.142 56.133 54.000 -0.015 0.000 0.826 211 D CB -0.129 40.667 40.800 -0.006 0.000 0.971 211 D HN 0.663 nan 8.370 nan 0.000 0.453 212 E N 0.671 120.852 120.200 -0.032 0.000 2.086 212 E HA 0.003 4.354 4.350 0.001 0.000 0.190 212 E C 2.126 178.684 176.600 -0.071 0.000 0.975 212 E CA 0.825 57.199 56.400 -0.044 0.000 0.813 212 E CB -0.280 29.394 29.700 -0.043 0.000 0.768 212 E HN 0.148 nan 8.360 nan 0.000 0.457 213 A N 1.312 124.085 122.820 -0.078 0.000 1.997 213 A HA -0.236 4.084 4.320 0.001 0.000 0.221 213 A C 2.416 179.904 177.584 -0.161 0.000 1.172 213 A CA 2.320 54.287 52.037 -0.117 0.000 0.645 213 A CB -1.220 17.722 19.000 -0.098 0.000 0.813 213 A HN 0.403 nan 8.150 nan 0.000 0.454 214 T N -0.438 114.048 114.554 -0.115 0.000 3.014 214 T HA -0.067 4.284 4.350 0.001 0.000 0.263 214 T C 1.735 176.377 174.700 -0.098 0.000 1.078 214 T CA 1.420 63.451 62.100 -0.115 0.000 1.135 214 T CB -0.274 68.559 68.868 -0.058 0.000 0.895 214 T HN 0.860 nan 8.240 nan 0.000 0.480 215 E N 0.334 120.489 120.200 -0.076 0.000 2.285 215 E HA 0.189 4.540 4.350 0.001 0.000 0.194 215 E C 2.140 178.696 176.600 -0.074 0.000 0.997 215 E CA 0.862 57.227 56.400 -0.058 0.000 0.845 215 E CB -0.267 29.409 29.700 -0.039 0.000 0.782 215 E HN 0.448 nan 8.360 nan 0.000 0.491 216 A N 1.547 124.304 122.820 -0.105 0.000 1.898 216 A HA 0.033 4.353 4.320 0.001 0.000 0.214 216 A C 2.227 179.720 177.584 -0.152 0.000 1.183 216 A CA 0.874 52.839 52.037 -0.119 0.000 0.622 216 A CB -0.519 18.399 19.000 -0.136 0.000 0.824 216 A HN 0.272 nan 8.150 nan 0.000 0.444 217 I N -0.476 119.955 120.570 -0.231 0.000 2.361 217 I HA -0.229 3.941 4.170 0.001 0.000 0.251 217 I C 2.449 178.489 176.117 -0.128 0.000 1.133 217 I CA 1.866 62.979 61.300 -0.311 0.000 1.413 217 I CB -0.118 37.567 38.000 -0.526 0.000 1.073 217 I HN 0.558 nan 8.210 nan 0.000 0.424 218 E N 1.034 121.185 120.200 -0.082 0.000 2.340 218 E HA -0.014 4.337 4.350 0.001 0.000 0.194 218 E C 2.184 178.771 176.600 -0.021 0.000 0.996 218 E CA 0.655 57.039 56.400 -0.026 0.000 0.869 218 E CB 0.119 29.809 29.700 -0.015 0.000 0.835 218 E HN 0.382 nan 8.360 nan 0.000 0.493 219 A N 0.412 123.210 122.820 -0.037 0.000 2.070 219 A HA 0.050 4.370 4.320 0.001 0.000 0.220 219 A C 1.866 179.439 177.584 -0.017 0.000 1.159 219 A CA 1.460 53.482 52.037 -0.026 0.000 0.656 219 A CB -0.543 18.435 19.000 -0.036 0.000 0.800 219 A HN 0.534 nan 8.150 nan 0.000 0.453 220 G N -3.102 105.686 108.800 -0.020 0.000 2.227 220 G HA2 0.259 4.220 3.960 0.001 0.000 0.168 220 G HA3 0.259 4.220 3.960 0.001 0.000 0.168 220 G C 0.435 175.331 174.900 -0.006 0.000 1.006 220 G CA 0.180 45.278 45.100 -0.003 0.000 0.684 220 G HN 1.485 nan 8.290 nan 0.000 0.489 221 A N 0.250 123.050 122.820 -0.035 0.000 2.577 221 A HA 0.441 4.762 4.320 0.001 0.000 0.233 221 A C 1.053 178.641 177.584 0.007 0.000 1.076 221 A CA 1.352 53.365 52.037 -0.039 0.000 0.767 221 A CB 0.217 19.161 19.000 -0.093 0.000 1.017 221 A HN 0.263 nan 8.150 nan 0.000 0.511 222 D N -0.822 119.594 120.400 0.026 0.000 2.454 222 D HA 0.232 4.872 4.640 0.001 0.000 0.219 222 D C -0.504 175.867 176.300 0.118 0.000 1.081 222 D CA 0.729 54.776 54.000 0.078 0.000 0.867 222 D CB 0.809 41.634 40.800 0.042 0.000 1.054 222 D HN 0.232 nan 8.370 nan 0.000 0.500 223 V N 2.242 122.197 119.914 0.068 0.000 2.808 223 V HA 0.313 4.433 4.120 0.001 0.000 0.308 223 V C -0.904 175.207 176.094 0.028 0.000 1.099 223 V CA -0.780 61.572 62.300 0.086 0.000 0.920 223 V CB 3.142 34.988 31.823 0.038 0.000 1.014 223 V HN -0.068 nan 8.190 nan 0.000 0.425 224 I N 4.492 125.096 120.570 0.057 0.000 2.406 224 I HA 0.512 4.683 4.170 0.001 0.000 0.290 224 I C -0.197 175.922 176.117 0.002 0.000 0.999 224 I CA -0.371 60.914 61.300 -0.023 0.000 1.124 224 I CB 1.652 39.595 38.000 -0.095 0.000 1.289 224 I HN 0.688 nan 8.210 nan 0.000 0.441 225 M N 6.781 126.364 119.600 -0.030 0.000 2.404 225 M HA 0.618 5.099 4.480 0.001 0.000 0.338 225 M C -1.784 174.485 176.300 -0.052 0.000 1.150 225 M CA -0.513 54.765 55.300 -0.036 0.000 1.016 225 M CB 1.533 34.112 32.600 -0.035 0.000 1.672 225 M HN 0.289 nan 8.290 nan 0.000 0.448 226 L N 3.540 124.725 121.223 -0.062 0.000 2.370 226 L HA 0.738 5.078 4.340 0.001 0.000 0.266 226 L C -0.999 175.828 176.870 -0.073 0.000 1.002 226 L CA -0.455 54.349 54.840 -0.060 0.000 0.818 226 L CB 1.885 43.914 42.059 -0.050 0.000 1.325 226 L HN 0.772 nan 8.230 nan 0.000 0.418 227 D N 0.036 120.402 120.400 -0.056 0.000 2.803 227 D HA 0.269 4.910 4.640 0.001 0.000 0.218 227 D C -0.310 175.970 176.300 -0.033 0.000 1.245 227 D CA -0.582 53.386 54.000 -0.053 0.000 0.821 227 D CB 0.918 41.687 40.800 -0.051 0.000 1.626 227 D HN 0.421 nan 8.370 nan 0.000 0.487 251 F N -0.270 119.744 119.950 0.108 0.000 2.744 251 F HA 0.557 5.084 4.527 0.001 0.000 0.311 251 F C -2.462 173.356 175.800 0.031 0.000 1.144 251 F CA -1.265 56.767 58.000 0.054 0.000 0.938 251 F CB 0.913 39.940 39.000 0.045 0.000 1.292 251 F HN -0.221 nan 8.300 nan 0.000 0.444 252 L N 2.414 123.775 121.223 0.231 0.000 2.365 252 L HA 0.709 5.049 4.340 0.001 0.000 0.267 252 L C -0.969 176.066 176.870 0.276 0.000 1.033 252 L CA -1.309 53.600 54.840 0.114 0.000 0.802 252 L CB 1.914 44.014 42.059 0.069 0.000 1.267 252 L HN 0.791 nan 8.230 nan 0.000 0.457 253 L N 1.051 122.366 121.223 0.154 0.000 2.431 253 L HA 0.497 4.838 4.340 0.001 0.000 0.266 253 L C -1.055 175.859 176.870 0.072 0.000 0.978 253 L CA -0.244 54.693 54.840 0.161 0.000 0.822 253 L CB 2.275 44.444 42.059 0.183 0.000 1.310 253 L HN 0.626 nan 8.230 nan 0.000 0.409 254 E N 3.204 123.417 120.200 0.022 0.000 2.343 254 E HA 0.385 4.735 4.350 0.001 0.000 0.270 254 E C -1.946 174.553 176.600 -0.169 0.000 0.895 254 E CA -0.660 55.709 56.400 -0.052 0.000 0.767 254 E CB 2.543 32.250 29.700 0.013 0.000 1.248 254 E HN 0.663 nan 8.360 nan 0.000 0.440 255 C N 2.698 121.770 119.300 -0.379 0.000 2.369 255 C HA 0.685 5.146 4.460 0.001 0.000 0.322 255 C C -0.500 174.298 174.990 -0.320 0.000 1.258 255 C CA -0.235 58.504 59.018 -0.464 0.000 1.487 255 C CB 0.527 27.690 27.740 -0.962 0.000 2.165 255 C HN 0.570 nan 8.230 nan 0.000 0.483 256 S N 3.504 119.102 115.700 -0.171 0.000 2.482 256 S HA 0.912 5.383 4.470 0.001 0.000 0.303 256 S C 0.286 174.845 174.600 -0.069 0.000 1.091 256 S CA 0.629 58.771 58.200 -0.097 0.000 1.057 256 S CB 1.203 64.360 63.200 -0.072 0.000 1.031 256 S HN 1.723 nan 8.310 nan 0.000 0.485 257 G N 3.425 112.201 108.800 -0.041 0.000 2.458 257 G HA2 0.335 4.295 3.960 0.001 0.000 0.066 257 G HA3 0.335 4.295 3.960 0.001 0.000 0.066 257 G C 0.298 175.188 174.900 -0.015 0.000 0.986 257 G CA 0.200 45.284 45.100 -0.027 0.000 1.131 257 G HN 1.111 nan 8.290 nan 0.000 0.453 258 G N -0.389 108.408 108.800 -0.005 0.000 3.022 258 G HA2 0.681 4.642 3.960 0.001 0.000 0.157 258 G HA3 0.681 4.642 3.960 0.001 0.000 0.157 258 G C -0.180 174.717 174.900 -0.005 0.000 1.468 258 G CA 0.297 45.391 45.100 -0.009 0.000 1.058 258 G HN 1.575 nan 8.290 nan 0.000 0.581 259 L N -1.513 119.702 121.223 -0.013 0.000 2.727 259 L HA 0.612 4.952 4.340 0.001 0.000 0.255 259 L C -1.366 175.486 176.870 -0.030 0.000 0.983 259 L CA -0.637 54.188 54.840 -0.025 0.000 0.945 259 L CB 0.329 42.370 42.059 -0.031 0.000 1.242 259 L HN 0.726 nan 8.230 nan 0.000 0.449 260 N N 2.120 120.797 118.700 -0.039 0.000 3.951 260 N HA 0.513 5.254 4.740 0.001 0.000 0.222 260 N C -0.900 174.576 175.510 -0.058 0.000 1.352 260 N CA -0.884 52.139 53.050 -0.045 0.000 0.852 260 N CB 1.019 39.486 38.487 -0.033 0.000 1.444 260 N HN 0.375 nan 8.380 nan 0.000 0.473 269 C N 2.701 121.883 119.300 -0.197 0.000 2.158 269 C HA 0.485 4.945 4.460 0.001 0.000 0.350 269 C C 0.594 175.537 174.990 -0.078 0.000 1.064 269 C CA -1.034 57.743 59.018 -0.401 0.000 1.507 269 C CB -1.386 25.973 27.740 -0.636 0.000 1.934 269 C HN 0.395 nan 8.230 nan 0.000 0.479 270 D N 1.225 121.676 120.400 0.085 0.000 2.393 270 D HA 0.015 4.656 4.640 0.001 0.000 0.246 270 D C -0.166 176.296 176.300 0.271 0.000 1.275 270 D CA 0.164 54.264 54.000 0.167 0.000 0.979 270 D CB 0.804 41.714 40.800 0.183 0.000 1.101 270 D HN 0.452 nan 8.370 nan 0.000 0.505 271 D N 0.512 121.039 120.400 0.212 0.000 2.845 271 D HA 0.250 4.890 4.640 0.001 0.000 0.235 271 D C -0.381 176.057 176.300 0.229 0.000 1.158 271 D CA -0.006 54.117 54.000 0.206 0.000 0.990 271 D CB -0.266 40.587 40.800 0.089 0.000 1.094 271 D HN 0.204 nan 8.370 nan 0.000 0.486 272 I N 0.367 121.183 120.570 0.408 0.000 2.440 272 I HA 0.078 4.248 4.170 0.001 0.000 0.294 272 I C 0.982 177.308 176.117 0.349 0.000 0.995 272 I CA -0.493 61.002 61.300 0.325 0.000 1.306 272 I CB 1.575 39.737 38.000 0.270 0.000 1.407 272 I HN 0.031 nan 8.210 nan 0.000 0.501 273 D N 4.590 125.099 120.400 0.181 0.000 2.149 273 D HA -0.054 4.587 4.640 0.001 0.000 0.198 273 D C -0.200 176.229 176.300 0.215 0.000 0.990 273 D CA 1.602 55.681 54.000 0.133 0.000 0.839 273 D CB 0.055 40.890 40.800 0.058 0.000 0.948 273 D HN 0.303 nan 8.370 nan 0.000 0.460 274 I N -1.582 119.137 120.570 0.247 0.000 2.802 274 I HA 0.317 4.488 4.170 0.001 0.000 0.298 274 I C -1.509 174.750 176.117 0.236 0.000 1.176 274 I CA -1.018 60.447 61.300 0.275 0.000 1.025 274 I CB 2.155 40.240 38.000 0.142 0.000 1.243 274 I HN -0.257 nan 8.210 nan 0.000 0.424 275 Y N 2.825 123.199 120.300 0.124 0.000 2.329 275 Y HA 0.521 5.071 4.550 0.001 0.000 0.328 275 Y C 0.023 175.952 175.900 0.048 0.000 0.992 275 Y CA -0.797 57.318 58.100 0.026 0.000 1.151 275 Y CB 2.311 40.698 38.460 -0.122 0.000 1.150 275 Y HN 0.568 nan 8.280 nan 0.000 0.450 276 S N 1.498 117.267 115.700 0.115 0.000 2.593 276 S HA 0.886 5.356 4.470 0.001 0.000 0.297 276 S C -0.371 174.256 174.600 0.045 0.000 1.112 276 S CA -0.645 57.611 58.200 0.093 0.000 1.043 276 S CB 2.277 65.505 63.200 0.047 0.000 1.054 276 S HN 0.629 nan 8.310 nan 0.000 0.516 277 T N -0.290 114.285 114.554 0.035 0.000 3.159 277 T HA 0.372 4.722 4.350 0.001 0.000 0.343 277 T C 0.511 175.184 174.700 -0.044 0.000 1.364 277 T CA -0.032 62.063 62.100 -0.008 0.000 1.102 277 T CB 1.092 69.957 68.868 -0.006 0.000 1.263 277 T HN 1.052 nan 8.240 nan 0.000 0.477 278 S N 2.298 117.918 115.700 -0.133 0.000 2.603 278 S HA 0.068 4.538 4.470 0.001 0.000 0.220 278 S C 1.826 176.152 174.600 -0.457 0.000 0.967 278 S CA 0.776 58.736 58.200 -0.399 0.000 0.920 278 S CB -0.175 62.840 63.200 -0.308 0.000 0.773 278 S HN 0.548 nan 8.310 nan 0.000 0.529 279 S N 2.416 117.988 115.700 -0.213 0.000 2.423 279 S HA 0.039 4.509 4.470 0.001 0.000 0.231 279 S C 1.738 176.266 174.600 -0.121 0.000 1.014 279 S CA 1.251 59.362 58.200 -0.149 0.000 0.965 279 S CB -0.604 62.547 63.200 -0.082 0.000 0.785 279 S HN 0.876 nan 8.310 nan 0.000 0.495 280 I N 0.040 120.560 120.570 -0.083 0.000 3.111 280 I HA -0.017 4.154 4.170 0.001 0.000 0.272 280 I C 1.840 177.988 176.117 0.052 0.000 1.268 280 I CA 1.296 62.598 61.300 0.004 0.000 1.467 280 I CB -0.373 37.666 38.000 0.063 0.000 1.087 280 I HN 0.423 nan 8.210 nan 0.000 0.467 281 H N -0.196 118.861 119.070 -0.022 0.000 3.329 281 H HA 0.228 4.784 4.556 0.001 0.000 0.234 281 H C 0.427 175.736 175.328 -0.032 0.000 0.957 281 H CA -0.407 55.624 56.048 -0.028 0.000 1.066 281 H CB 0.025 29.765 29.762 -0.036 0.000 1.435 281 H HN 0.429 nan 8.280 nan 0.000 0.513 282 Q N 1.687 121.246 119.800 -0.402 0.000 2.256 282 Q HA 0.386 4.727 4.340 0.001 0.000 0.254 282 Q C 0.391 176.315 176.000 -0.126 0.000 0.916 282 Q CA 0.276 55.963 55.803 -0.194 0.000 0.932 282 Q CB 0.925 29.505 28.738 -0.263 0.000 1.207 282 Q HN 0.657 nan 8.270 nan 0.000 0.426 283 G N 2.718 111.480 108.800 -0.063 0.000 2.198 283 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 283 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 283 G C 0.094 174.970 174.900 -0.040 0.000 1.025 283 G CA 0.626 45.697 45.100 -0.048 0.000 0.769 283 G HN 0.830 nan 8.290 nan 0.000 0.507 284 T N -1.361 113.174 114.554 -0.031 0.000 2.899 284 T HA 0.669 5.020 4.350 0.001 0.000 0.284 284 T C -1.565 173.133 174.700 -0.004 0.000 1.004 284 T CA -1.195 60.895 62.100 -0.017 0.000 1.043 284 T CB 1.959 70.823 68.868 -0.006 0.000 1.013 284 T HN 0.091 nan 8.240 nan 0.000 0.518 285 P HA 0.464 nan 4.420 nan 0.000 0.274 285 P C -0.692 176.622 177.300 0.024 0.000 1.237 285 P CA -0.731 62.376 63.100 0.010 0.000 0.793 285 P CB 0.580 32.287 31.700 0.011 0.000 0.977 286 V N 2.099 122.031 119.914 0.030 0.000 3.109 286 V HA 0.301 4.421 4.120 0.001 0.000 0.317 286 V C 0.175 176.311 176.094 0.069 0.000 1.074 286 V CA -0.588 61.744 62.300 0.053 0.000 1.033 286 V CB 1.127 32.981 31.823 0.052 0.000 1.111 286 V HN 0.343 nan 8.190 nan 0.000 0.458 287 I N 1.780 122.423 120.570 0.122 0.000 2.359 287 I HA 0.287 4.457 4.170 0.001 0.000 0.284 287 I C -0.194 175.992 176.117 0.116 0.000 1.018 287 I CA -0.586 60.772 61.300 0.096 0.000 1.173 287 I CB 0.689 38.774 38.000 0.141 0.000 1.326 287 I HN 0.613 nan 8.210 nan 0.000 0.462 288 D N 5.710 126.112 120.400 0.003 0.000 2.533 288 D HA 0.162 4.802 4.640 0.001 0.000 0.236 288 D C -0.747 175.486 176.300 -0.113 0.000 1.137 288 D CA 1.477 55.484 54.000 0.011 0.000 0.867 288 D CB 0.338 41.121 40.800 -0.029 0.000 1.170 288 D HN 0.153 nan 8.370 nan 0.000 0.474 289 F N 0.386 120.377 119.950 0.069 0.000 2.629 289 F HA 0.578 5.105 4.527 0.001 0.000 0.316 289 F C 0.212 176.079 175.800 0.112 0.000 1.081 289 F CA -0.635 57.426 58.000 0.101 0.000 0.954 289 F CB 1.884 40.953 39.000 0.115 0.000 1.337 289 F HN 0.302 nan 8.300 nan 0.000 0.474 290 S N 1.164 117.089 115.700 0.374 0.000 2.588 290 S HA 0.809 5.280 4.470 0.001 0.000 0.269 290 S C -1.991 172.778 174.600 0.282 0.000 1.157 290 S CA -0.855 57.513 58.200 0.281 0.000 0.824 290 S CB 1.955 65.295 63.200 0.233 0.000 1.126 290 S HN 0.901 nan 8.310 nan 0.000 0.464 291 L N 0.819 122.169 121.223 0.211 0.000 2.436 291 L HA 0.794 5.135 4.340 0.001 0.000 0.268 291 L C -1.803 175.152 176.870 0.142 0.000 0.974 291 L CA -0.462 54.459 54.840 0.136 0.000 0.826 291 L CB 1.657 43.779 42.059 0.105 0.000 1.291 291 L HN 0.730 nan 8.230 nan 0.000 0.406 292 K N 4.798 125.276 120.400 0.130 0.000 2.468 292 K HA 0.492 4.813 4.320 0.001 0.000 0.252 292 K C -1.085 175.566 176.600 0.084 0.000 0.932 292 K CA -0.751 55.621 56.287 0.143 0.000 0.794 292 K CB 2.374 35.020 32.500 0.243 0.000 1.241 292 K HN 0.415 nan 8.250 nan 0.000 0.428 293 L N 1.647 122.915 121.223 0.075 0.000 2.452 293 L HA 0.162 4.502 4.340 0.001 0.000 0.267 293 L C 1.767 178.686 176.870 0.083 0.000 1.188 293 L CA 0.528 55.402 54.840 0.058 0.000 0.821 293 L CB 0.395 42.488 42.059 0.056 0.000 1.102 293 L HN 0.909 nan 8.230 nan 0.000 0.470 294 A N 1.604 124.464 122.820 0.067 0.000 1.858 294 A HA -0.185 4.136 4.320 0.001 0.000 0.216 294 A C 1.198 178.839 177.584 0.094 0.000 1.190 294 A CA 1.067 53.145 52.037 0.068 0.000 0.617 294 A CB -0.944 18.081 19.000 0.041 0.000 0.827 294 A HN 0.860 nan 8.150 nan 0.000 0.443 295 H N 0.000 119.079 119.070 0.014 0.000 2.539 295 H HA 0.000 4.557 4.556 0.001 0.000 0.296 295 H CA 0.000 56.056 56.048 0.013 0.000 1.023 295 H CB 0.000 29.769 29.762 0.012 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496