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 3hxb_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSXX XDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 5 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 6 K N 1.844 122.227 120.400 -0.027 0.000 2.402 6 K HA 0.454 4.753 4.320 -0.034 0.000 0.285 6 K C -1.317 175.273 176.600 -0.016 0.000 1.054 6 K CA 0.277 56.555 56.287 -0.014 0.000 1.001 6 K CB 0.528 33.022 32.500 -0.010 0.000 0.946 6 K HN 0.538 nan 8.250 nan 0.000 0.473 7 D N 1.337 121.738 120.400 0.002 0.000 2.609 7 D HA 0.202 4.822 4.640 -0.034 0.000 0.239 7 D C -1.202 175.127 176.300 0.049 0.000 1.229 7 D CA -0.651 53.356 54.000 0.013 0.000 0.808 7 D CB 1.732 42.531 40.800 -0.002 0.000 1.448 7 D HN 0.163 nan 8.370 nan 0.000 0.433 8 V N -0.374 119.598 119.914 0.097 0.000 2.785 8 V HA 0.763 4.862 4.120 -0.034 0.000 0.300 8 V C 0.003 176.159 176.094 0.105 0.000 1.062 8 V CA -0.163 62.207 62.300 0.117 0.000 1.029 8 V CB 1.414 33.350 31.823 0.188 0.000 1.024 8 V HN 0.524 nan 8.190 nan 0.000 0.477 9 T N 5.446 120.041 114.554 0.068 0.000 2.772 9 T HA 0.574 4.904 4.350 -0.034 0.000 0.288 9 T C -0.023 174.699 174.700 0.037 0.000 0.994 9 T CA -0.079 62.051 62.100 0.051 0.000 0.951 9 T CB 0.454 69.340 68.868 0.030 0.000 0.933 9 T HN 0.613 nan 8.240 nan 0.000 0.447 10 I N 3.091 123.687 120.570 0.043 0.000 2.529 10 I HA 0.366 4.516 4.170 -0.034 0.000 0.284 10 I C 1.044 177.160 176.117 -0.002 0.000 1.082 10 I CA -0.435 60.868 61.300 0.005 0.000 1.406 10 I CB 0.426 38.431 38.000 0.009 0.000 1.405 10 I HN 0.545 nan 8.210 nan 0.000 0.548 11 K N 3.209 123.597 120.400 -0.020 0.000 2.154 11 K HA 0.580 4.879 4.320 -0.034 0.000 0.264 11 K C 0.986 177.576 176.600 -0.016 0.000 1.008 11 K CA 0.173 56.450 56.287 -0.017 0.000 0.937 11 K CB 0.350 32.836 32.500 -0.024 0.000 1.002 11 K HN 0.845 nan 8.250 nan 0.000 0.469 12 S N -0.398 115.296 115.700 -0.011 0.000 2.474 12 S HA 0.100 4.550 4.470 -0.034 0.000 0.235 12 S C 1.562 176.154 174.600 -0.014 0.000 0.997 12 S CA 1.913 60.108 58.200 -0.008 0.000 0.949 12 S CB -0.406 62.791 63.200 -0.005 0.000 0.766 12 S HN 1.052 nan 8.310 nan 0.000 0.517 13 D N 0.156 120.543 120.400 -0.020 0.000 2.462 13 D HA 0.718 5.338 4.640 -0.034 0.000 0.221 13 D C 0.483 176.761 176.300 -0.036 0.000 1.173 13 D CA 0.330 54.314 54.000 -0.025 0.000 0.831 13 D CB -0.207 40.579 40.800 -0.024 0.000 1.001 13 D HN 0.769 nan 8.370 nan 0.000 0.499 14 A N 1.070 123.865 122.820 -0.041 0.000 2.386 14 A HA 0.593 4.893 4.320 -0.034 0.000 0.248 14 A C -2.282 175.271 177.584 -0.052 0.000 1.082 14 A CA -0.893 51.110 52.037 -0.057 0.000 0.789 14 A CB 0.059 19.017 19.000 -0.071 0.000 1.025 14 A HN 0.227 nan 8.150 nan 0.000 0.490 15 P HA 0.179 nan 4.420 nan 0.000 0.268 15 P C -0.727 176.555 177.300 -0.030 0.000 1.205 15 P CA 0.312 63.380 63.100 -0.053 0.000 0.771 15 P CB 0.487 32.140 31.700 -0.077 0.000 0.858 16 D N -1.017 119.374 120.400 -0.015 0.000 2.571 16 D HA 0.137 4.756 4.640 -0.034 0.000 0.239 16 D C -0.331 175.978 176.300 0.014 0.000 1.267 16 D CA -0.211 53.792 54.000 0.005 0.000 0.823 16 D CB -0.120 40.685 40.800 0.007 0.000 1.056 16 D HN 0.081 nan 8.370 nan 0.000 0.494 17 T N 0.270 114.829 114.554 0.007 0.000 2.906 17 T HA 0.465 4.794 4.350 -0.034 0.000 0.295 17 T C -1.395 173.321 174.700 0.027 0.000 1.075 17 T CA -0.756 61.352 62.100 0.014 0.000 1.005 17 T CB 1.978 70.843 68.868 -0.005 0.000 1.136 17 T HN 0.036 nan 8.240 nan 0.000 0.498 18 L N 3.070 124.321 121.223 0.047 0.000 2.257 18 L HA 0.504 4.824 4.340 -0.034 0.000 0.290 18 L C -0.611 176.286 176.870 0.044 0.000 1.044 18 L CA -0.177 54.716 54.840 0.089 0.000 0.810 18 L CB 0.045 42.175 42.059 0.118 0.000 1.193 18 L HN 0.576 nan 8.230 nan 0.000 0.425 19 L N 6.300 127.521 121.223 -0.002 0.000 2.923 19 L HA 0.124 4.443 4.340 -0.034 0.000 0.231 19 L C 1.200 177.911 176.870 -0.265 0.000 1.300 19 L CA -0.461 54.258 54.840 -0.202 0.000 1.184 19 L CB 0.076 41.895 42.059 -0.400 0.000 1.511 19 L HN 0.655 nan 8.230 nan 0.000 0.448 20 L N 1.591 122.821 121.223 0.012 0.000 1.997 20 L HA -0.303 4.016 4.340 -0.034 0.000 0.216 20 L C 3.035 179.916 176.870 0.019 0.000 1.074 20 L CA 2.763 57.665 54.840 0.104 0.000 0.763 20 L CB -0.573 41.540 42.059 0.090 0.000 0.890 20 L HN 0.662 nan 8.230 nan 0.000 0.434 21 E N -0.552 119.625 120.200 -0.037 0.000 2.106 21 E HA -0.225 4.105 4.350 -0.034 0.000 0.192 21 E C 2.122 178.685 176.600 -0.062 0.000 0.984 21 E CA 1.493 57.877 56.400 -0.028 0.000 0.806 21 E CB -0.623 29.062 29.700 -0.024 0.000 0.750 21 E HN 0.552 nan 8.360 nan 0.000 0.458 22 K N -0.482 119.816 120.400 -0.170 0.000 2.057 22 K HA -0.141 4.159 4.320 -0.034 0.000 0.207 22 K C 2.129 178.652 176.600 -0.128 0.000 1.049 22 K CA 1.403 57.568 56.287 -0.204 0.000 0.931 22 K CB -0.230 32.056 32.500 -0.356 0.000 0.714 22 K HN 0.547 nan 8.250 nan 0.000 0.440 23 H N 0.392 119.480 119.070 0.031 0.000 2.357 23 H HA 0.017 4.553 4.556 -0.033 0.000 0.301 23 H C 2.186 177.595 175.328 0.135 0.000 1.082 23 H CA 1.256 57.367 56.048 0.105 0.000 1.342 23 H CB -0.366 29.462 29.762 0.110 0.000 1.389 23 H HN 0.232 nan 8.280 nan 0.000 0.511 24 A N 1.526 124.448 122.820 0.170 0.000 1.877 24 A HA -0.181 4.119 4.320 -0.034 0.000 0.216 24 A C 2.105 179.731 177.584 0.071 0.000 1.186 24 A CA 1.915 54.008 52.037 0.094 0.000 0.620 24 A CB -0.363 18.666 19.000 0.049 0.000 0.822 24 A HN 0.257 nan 8.150 nan 0.000 0.443 25 D N -1.709 118.732 120.400 0.069 0.000 2.144 25 D HA -0.163 4.457 4.640 -0.034 0.000 0.199 25 D C 1.672 178.033 176.300 0.102 0.000 0.984 25 D CA 1.594 55.630 54.000 0.059 0.000 0.834 25 D CB -0.451 40.375 40.800 0.044 0.000 0.955 25 D HN 0.602 nan 8.370 nan 0.000 0.465 26 Y N 1.453 121.779 120.300 0.042 0.000 2.165 26 Y HA -0.203 4.327 4.550 -0.034 0.000 0.286 26 Y C 2.027 177.995 175.900 0.114 0.000 1.155 26 Y CA 1.264 59.411 58.100 0.079 0.000 1.164 26 Y CB -0.220 38.295 38.460 0.091 0.000 0.978 26 Y HN -0.110 nan 8.280 nan 0.000 0.513 27 I N 0.295 120.794 120.570 -0.118 0.000 2.333 27 I HA -0.153 3.997 4.170 -0.034 0.000 0.246 27 I C 2.658 178.720 176.117 -0.092 0.000 1.106 27 I CA 1.310 62.497 61.300 -0.188 0.000 1.411 27 I CB -1.963 36.005 38.000 -0.053 0.000 1.082 27 I HN 0.341 nan 8.210 nan 0.000 0.420 28 A N 0.140 122.933 122.820 -0.046 0.000 1.933 28 A HA -0.147 4.153 4.320 -0.034 0.000 0.218 28 A C 2.514 180.072 177.584 -0.042 0.000 1.175 28 A CA 2.031 54.046 52.037 -0.037 0.000 0.628 28 A CB -0.541 18.442 19.000 -0.029 0.000 0.814 28 A HN 0.403 nan 8.150 nan 0.000 0.444 29 S N -2.401 113.270 115.700 -0.048 0.000 2.503 29 S HA 0.135 4.585 4.470 -0.034 0.000 0.217 29 S C 0.437 174.977 174.600 -0.100 0.000 0.999 29 S CA -0.481 57.684 58.200 -0.059 0.000 0.914 29 S CB -0.255 62.932 63.200 -0.022 0.000 0.782 29 S HN 0.574 nan 8.310 nan 0.000 0.520 30 Y N 2.178 122.317 120.300 -0.269 0.000 2.717 30 Y HA 0.326 4.856 4.550 -0.033 0.000 0.330 30 Y C 1.280 177.057 175.900 -0.206 0.000 1.217 30 Y CA 1.053 58.981 58.100 -0.285 0.000 1.506 30 Y CB 0.096 38.301 38.460 -0.426 0.000 1.268 30 Y HN 0.247 nan 8.280 nan 0.000 0.561 31 G N 2.736 111.044 108.800 -0.819 0.000 2.201 31 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.212 31 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.212 31 G C 0.026 174.497 174.900 -0.714 0.000 0.994 31 G CA 0.151 44.742 45.100 -0.848 0.000 0.644 31 G HN 1.119 nan 8.290 nan 0.000 0.508 37 Y N -0.983 119.360 120.300 0.072 0.000 2.265 37 Y HA 0.381 4.910 4.550 -0.034 0.000 0.290 37 Y C 2.812 178.786 175.900 0.123 0.000 1.137 37 Y CA 2.765 60.918 58.100 0.087 0.000 1.147 37 Y CB -0.025 38.477 38.460 0.070 0.000 1.104 37 Y HN 0.627 nan 8.280 nan 0.000 0.514 38 E N -0.013 120.146 120.200 -0.069 0.000 2.478 38 E HA -0.161 4.169 4.350 -0.034 0.000 0.198 38 E C 1.593 178.212 176.600 0.031 0.000 1.046 38 E CA 0.857 57.185 56.400 -0.119 0.000 0.870 38 E CB -1.441 28.327 29.700 0.114 0.000 0.818 38 E HN 0.789 nan 8.360 nan 0.000 0.527 39 Y N 0.119 120.403 120.300 -0.027 0.000 2.181 39 Y HA -0.248 4.281 4.550 -0.034 0.000 0.288 39 Y C 2.404 178.266 175.900 -0.063 0.000 1.146 39 Y CA 2.245 60.322 58.100 -0.038 0.000 1.164 39 Y CB -0.377 37.987 38.460 -0.161 0.000 0.982 39 Y HN 0.395 nan 8.280 nan 0.000 0.515 40 C N -0.436 118.857 119.300 -0.013 0.000 2.492 40 C HA -0.058 4.382 4.460 -0.034 0.000 0.279 40 C C 2.512 177.447 174.990 -0.092 0.000 1.335 40 C CA 0.263 59.242 59.018 -0.064 0.000 1.734 40 C CB -1.080 26.680 27.740 0.033 0.000 2.027 40 C HN 0.519 nan 8.230 nan 0.000 0.496 41 M N 2.592 122.104 119.600 -0.146 0.000 2.426 41 M HA -0.096 4.364 4.480 -0.034 0.000 0.261 41 M C 1.902 178.256 176.300 0.091 0.000 1.068 41 M CA 1.619 56.870 55.300 -0.082 0.000 1.066 41 M CB -1.447 31.007 32.600 -0.243 0.000 1.399 41 M HN 0.649 nan 8.290 nan 0.000 0.449 42 S N -1.895 113.777 115.700 -0.047 0.000 2.593 42 S HA 0.136 4.586 4.470 -0.034 0.000 0.236 42 S C 1.305 175.674 174.600 -0.386 0.000 0.991 42 S CA -0.421 57.656 58.200 -0.204 0.000 0.963 42 S CB 0.101 63.193 63.200 -0.180 0.000 0.865 42 S HN 0.410 nan 8.310 nan 0.000 0.488 43 E N 1.366 121.417 120.200 -0.248 0.000 2.233 43 E HA -0.238 4.092 4.350 -0.034 0.000 0.199 43 E C 1.324 177.726 176.600 -0.329 0.000 1.004 43 E CA 1.691 57.922 56.400 -0.282 0.000 0.819 43 E CB -0.274 29.354 29.700 -0.119 0.000 0.738 43 E HN 1.011 nan 8.360 nan 0.000 0.478 44 Y N -0.414 119.806 120.300 -0.132 0.000 2.639 44 Y HA 0.017 4.546 4.550 -0.034 0.000 0.297 44 Y C 1.181 176.925 175.900 -0.260 0.000 1.151 44 Y CA 0.310 58.357 58.100 -0.089 0.000 1.335 44 Y CB -0.152 38.342 38.460 0.056 0.000 0.994 44 Y HN 0.017 nan 8.280 nan 0.000 0.548 45 L N -2.278 118.471 121.223 -0.789 0.000 3.431 45 L HA 0.585 4.905 4.340 -0.034 0.000 0.316 45 L C 1.339 177.925 176.870 -0.474 0.000 1.305 45 L CA -0.521 53.965 54.840 -0.590 0.000 0.995 45 L CB -0.034 41.730 42.059 -0.493 0.000 1.411 45 L HN -0.105 nan 8.230 nan 0.000 0.610 46 R N 0.934 121.163 120.500 -0.451 0.000 2.083 46 R HA -0.125 4.195 4.340 -0.034 0.000 0.237 46 R C 1.894 178.093 176.300 -0.168 0.000 1.137 46 R CA 2.536 58.455 56.100 -0.302 0.000 0.951 46 R CB -0.526 29.633 30.300 -0.235 0.000 0.851 46 R HN 0.498 nan 8.270 nan 0.000 0.434 47 M N -0.054 119.490 119.600 -0.092 0.000 2.106 47 M HA -0.123 4.337 4.480 -0.034 0.000 0.259 47 M C 1.936 178.210 176.300 -0.044 0.000 1.068 47 M CA 2.017 57.346 55.300 0.049 0.000 1.100 47 M CB -0.330 32.291 32.600 0.034 0.000 1.351 47 M HN 0.190 nan 8.290 nan 0.000 0.404 48 S N -0.443 115.149 115.700 -0.179 0.000 2.395 48 S HA 0.090 4.540 4.470 -0.034 0.000 0.225 48 S C 1.963 175.834 174.600 -1.214 0.000 1.027 48 S CA 0.839 58.751 58.200 -0.480 0.000 0.965 48 S CB -0.947 62.038 63.200 -0.357 0.000 0.812 48 S HN 0.706 nan 8.310 nan 0.000 0.482 49 G N 1.868 110.028 108.800 -1.066 0.000 2.469 49 G HA2 -0.218 3.721 3.960 -0.034 0.000 0.219 49 G HA3 -0.218 3.721 3.960 -0.034 0.000 0.219 49 G C 1.449 176.197 174.900 -0.253 0.000 1.150 49 G CA 1.283 46.014 45.100 -0.615 0.000 0.763 49 G HN 0.409 nan 8.290 nan 0.000 0.561 50 V N 0.127 119.939 119.914 -0.171 0.000 2.295 50 V HA -0.218 3.882 4.120 -0.034 0.000 0.246 50 V C 2.304 178.385 176.094 -0.022 0.000 1.049 50 V CA 1.926 64.204 62.300 -0.037 0.000 1.024 50 V CB -0.795 31.056 31.823 0.046 0.000 0.648 50 V HN 0.535 nan 8.190 nan 0.000 0.447 51 Y N 0.092 120.297 120.300 -0.159 0.000 2.114 51 Y HA -0.279 4.250 4.550 -0.034 0.000 0.282 51 Y C 2.237 178.145 175.900 0.014 0.000 1.165 51 Y CA 1.846 59.889 58.100 -0.095 0.000 1.148 51 Y CB -0.525 37.868 38.460 -0.113 0.000 0.972 51 Y HN 0.283 nan 8.280 nan 0.000 0.504 52 W N 0.505 121.572 121.300 -0.388 0.000 2.358 52 W HA -0.012 4.628 4.660 -0.033 0.000 0.303 52 W C 2.729 179.014 176.519 -0.389 0.000 1.208 52 W CA 1.242 58.264 57.345 -0.540 0.000 1.274 52 W CB -1.525 27.738 29.460 -0.329 0.000 1.138 52 W HN 0.268 nan 8.180 nan 0.000 0.515 53 G N 0.381 109.163 108.800 -0.031 0.000 2.414 53 G HA2 -0.183 3.757 3.960 -0.034 0.000 0.215 53 G HA3 -0.183 3.757 3.960 -0.034 0.000 0.215 53 G C 1.518 176.366 174.900 -0.087 0.000 1.188 53 G CA 0.795 45.857 45.100 -0.065 0.000 0.783 53 G HN 0.012 nan 8.290 nan 0.000 0.537 54 L N 1.147 122.318 121.223 -0.087 0.000 2.013 54 L HA -0.106 4.214 4.340 -0.034 0.000 0.212 54 L C 3.208 179.994 176.870 -0.139 0.000 1.073 54 L CA 2.238 57.014 54.840 -0.108 0.000 0.753 54 L CB -1.158 40.828 42.059 -0.122 0.000 0.890 54 L HN 0.203 nan 8.230 nan 0.000 0.432 55 T N -1.688 112.750 114.554 -0.194 0.000 2.708 55 T HA -0.185 4.145 4.350 -0.034 0.000 0.266 55 T C 1.971 176.580 174.700 -0.151 0.000 1.037 55 T CA 1.509 63.497 62.100 -0.188 0.000 1.146 55 T CB -0.472 68.194 68.868 -0.337 0.000 0.865 55 T HN 0.190 nan 8.240 nan 0.000 0.435 56 V N 1.341 121.154 119.914 -0.169 0.000 2.515 56 V HA -0.099 4.000 4.120 -0.034 0.000 0.250 56 V C 2.234 178.287 176.094 -0.068 0.000 1.058 56 V CA 1.314 63.536 62.300 -0.131 0.000 1.064 56 V CB -0.478 31.259 31.823 -0.143 0.000 0.675 56 V HN 0.387 nan 8.190 nan 0.000 0.461 57 M N -0.386 119.175 119.600 -0.064 0.000 2.132 57 M HA -0.116 4.344 4.480 -0.034 0.000 0.263 57 M C 2.045 178.324 176.300 -0.034 0.000 1.065 57 M CA 2.096 57.370 55.300 -0.043 0.000 1.122 57 M CB -1.359 31.206 32.600 -0.058 0.000 1.365 57 M HN 0.422 nan 8.290 nan 0.000 0.411 58 D N 0.484 120.857 120.400 -0.045 0.000 2.144 58 D HA -0.081 4.539 4.640 -0.034 0.000 0.200 58 D C 2.158 178.455 176.300 -0.004 0.000 0.978 58 D CA 0.885 54.873 54.000 -0.021 0.000 0.833 58 D CB -0.076 40.699 40.800 -0.041 0.000 0.961 58 D HN 0.274 nan 8.370 nan 0.000 0.470 59 L N -0.393 120.817 121.223 -0.022 0.000 2.187 59 L HA -0.116 4.204 4.340 -0.034 0.000 0.213 59 L C 2.034 178.910 176.870 0.009 0.000 1.100 59 L CA 0.805 55.637 54.840 -0.013 0.000 0.765 59 L CB -0.280 41.750 42.059 -0.047 0.000 0.904 59 L HN 0.148 nan 8.230 nan 0.000 0.437 60 M N -0.947 118.661 119.600 0.014 0.000 2.505 60 M HA 0.203 4.663 4.480 -0.034 0.000 0.230 60 M C 1.271 177.601 176.300 0.051 0.000 1.153 60 M CA 0.457 55.780 55.300 0.039 0.000 0.997 60 M CB 0.343 32.974 32.600 0.051 0.000 1.606 60 M HN 0.305 nan 8.290 nan 0.000 0.481 61 G N 0.988 109.820 108.800 0.053 0.000 2.187 61 G HA2 -0.236 3.704 3.960 -0.034 0.000 0.261 61 G HA3 -0.236 3.704 3.960 -0.034 0.000 0.261 61 G C 0.462 175.445 174.900 0.138 0.000 1.000 61 G CA 0.206 45.360 45.100 0.091 0.000 0.718 61 G HN 0.527 nan 8.290 nan 0.000 0.519 62 Q N -0.926 118.896 119.800 0.036 0.000 2.186 62 Q HA 0.348 4.667 4.340 -0.034 0.000 0.241 62 Q C 2.004 177.843 176.000 -0.269 0.000 0.849 62 Q CA -0.340 55.381 55.803 -0.136 0.000 1.053 62 Q CB 0.459 29.139 28.738 -0.096 0.000 1.146 62 Q HN 0.508 nan 8.270 nan 0.000 0.475 63 L N 1.478 122.658 121.223 -0.072 0.000 2.156 63 L HA -0.124 4.195 4.340 -0.034 0.000 0.208 63 L C 2.366 179.234 176.870 -0.003 0.000 1.095 63 L CA 1.889 56.717 54.840 -0.019 0.000 0.770 63 L CB -0.442 41.648 42.059 0.053 0.000 0.914 63 L HN 0.377 nan 8.230 nan 0.000 0.439 64 H N -0.497 118.618 119.070 0.076 0.000 2.457 64 H HA -0.161 4.375 4.556 -0.034 0.000 0.297 64 H C 1.643 177.008 175.328 0.060 0.000 1.092 64 H CA 1.430 57.522 56.048 0.073 0.000 1.309 64 H CB -0.682 29.111 29.762 0.052 0.000 1.382 64 H HN 0.403 nan 8.280 nan 0.000 0.535 65 R N -0.023 120.270 120.500 -0.346 0.000 2.323 65 R HA 0.108 4.428 4.340 -0.034 0.000 0.198 65 R C 0.314 176.581 176.300 -0.055 0.000 0.988 65 R CA 0.093 56.094 56.100 -0.165 0.000 1.041 65 R CB 0.177 30.335 30.300 -0.236 0.000 0.926 65 R HN 0.209 nan 8.270 nan 0.000 0.476 66 M N -0.160 119.434 119.600 -0.011 0.000 2.573 66 M HA 0.133 4.593 4.480 -0.034 0.000 0.309 66 M C -0.170 176.173 176.300 0.073 0.000 1.202 66 M CA -0.968 54.356 55.300 0.040 0.000 0.975 66 M CB 0.877 33.520 32.600 0.071 0.000 1.600 66 M HN -0.139 nan 8.290 nan 0.000 0.479 67 N N 0.945 119.682 118.700 0.062 0.000 2.767 67 N HA 0.068 4.787 4.740 -0.034 0.000 0.238 67 N C 0.895 176.418 175.510 0.022 0.000 1.083 67 N CA -0.123 52.946 53.050 0.031 0.000 0.964 67 N CB 0.679 39.169 38.487 0.006 0.000 1.252 67 N HN 0.549 nan 8.380 nan 0.000 0.512 68 K N 1.986 122.359 120.400 -0.046 0.000 1.987 68 K HA -0.278 4.021 4.320 -0.034 0.000 0.216 68 K C 1.584 178.042 176.600 -0.236 0.000 1.051 68 K CA 1.721 57.806 56.287 -0.337 0.000 0.942 68 K CB 0.004 32.151 32.500 -0.589 0.000 0.722 68 K HN 0.556 nan 8.250 nan 0.000 0.444 69 E N 0.411 120.521 120.200 -0.151 0.000 2.114 69 E HA -0.291 4.038 4.350 -0.034 0.000 0.199 69 E C 2.026 178.603 176.600 -0.038 0.000 1.008 69 E CA 1.836 58.182 56.400 -0.090 0.000 0.810 69 E CB -0.062 29.603 29.700 -0.058 0.000 0.739 69 E HN 0.456 nan 8.360 nan 0.000 0.456 70 E N 0.111 120.300 120.200 -0.018 0.000 2.047 70 E HA -0.182 4.148 4.350 -0.034 0.000 0.191 70 E C 2.223 178.861 176.600 0.065 0.000 0.987 70 E CA 1.231 57.639 56.400 0.013 0.000 0.799 70 E CB -0.116 29.581 29.700 -0.005 0.000 0.752 70 E HN 0.393 nan 8.360 nan 0.000 0.449 71 I N 1.126 121.740 120.570 0.074 0.000 2.226 71 I HA -0.295 3.854 4.170 -0.034 0.000 0.245 71 I C 2.382 178.621 176.117 0.203 0.000 1.100 71 I CA 0.846 62.253 61.300 0.178 0.000 1.374 71 I CB -0.132 38.002 38.000 0.223 0.000 1.057 71 I HN 0.192 nan 8.210 nan 0.000 0.413 72 L N -0.411 120.863 121.223 0.085 0.000 2.131 72 L HA -0.188 4.132 4.340 -0.034 0.000 0.210 72 L C 2.510 179.416 176.870 0.059 0.000 1.092 72 L CA 0.883 55.757 54.840 0.057 0.000 0.759 72 L CB -0.690 41.357 42.059 -0.020 0.000 0.903 72 L HN 0.110 nan 8.230 nan 0.000 0.435 73 V N -0.443 119.513 119.914 0.070 0.000 2.323 73 V HA -0.278 3.822 4.120 -0.034 0.000 0.244 73 V C 2.273 178.425 176.094 0.096 0.000 1.041 73 V CA 1.645 63.982 62.300 0.062 0.000 1.025 73 V CB -0.605 31.250 31.823 0.054 0.000 0.656 73 V HN 0.329 nan 8.190 nan 0.000 0.451 74 F N 0.925 120.868 119.950 -0.012 0.000 2.091 74 F HA -0.247 4.259 4.527 -0.034 0.000 0.299 74 F C 2.098 177.888 175.800 -0.016 0.000 1.103 74 F CA 1.738 59.729 58.000 -0.015 0.000 1.228 74 F CB -0.363 38.632 39.000 -0.009 0.000 0.984 74 F HN 0.070 nan 8.300 nan 0.000 0.477 75 I N 0.264 120.762 120.570 -0.119 0.000 2.142 75 I HA -0.337 3.813 4.170 -0.034 0.000 0.240 75 I C 2.523 178.532 176.117 -0.180 0.000 1.078 75 I CA 1.977 63.152 61.300 -0.207 0.000 1.343 75 I CB -0.637 37.347 38.000 -0.026 0.000 1.046 75 I HN 0.120 nan 8.210 nan 0.000 0.405 76 K N 1.143 121.486 120.400 -0.095 0.000 2.147 76 K HA -0.182 4.118 4.320 -0.034 0.000 0.205 76 K C 2.147 178.677 176.600 -0.116 0.000 1.049 76 K CA 1.799 58.038 56.287 -0.081 0.000 0.936 76 K CB -0.076 32.400 32.500 -0.040 0.000 0.722 76 K HN 0.379 nan 8.250 nan 0.000 0.446 77 S N -0.925 114.694 115.700 -0.135 0.000 2.489 77 S HA -0.075 4.374 4.470 -0.034 0.000 0.228 77 S C 1.851 176.309 174.600 -0.237 0.000 0.995 77 S CA 0.694 58.803 58.200 -0.152 0.000 0.934 77 S CB -0.364 62.783 63.200 -0.089 0.000 0.771 77 S HN 0.411 nan 8.310 nan 0.000 0.522 78 C N 1.078 120.197 119.300 -0.301 0.000 2.673 78 C HA 0.326 4.766 4.460 -0.034 0.000 0.264 78 C C 1.213 176.128 174.990 -0.125 0.000 1.304 78 C CA -0.550 58.302 59.018 -0.277 0.000 1.727 78 C CB -1.367 26.111 27.740 -0.436 0.000 1.932 78 C HN 0.702 nan 8.230 nan 0.000 0.563 79 Q N 1.272 120.990 119.800 -0.136 0.000 2.304 79 Q HA 0.126 4.446 4.340 -0.034 0.000 0.260 79 Q C -0.140 175.794 176.000 -0.110 0.000 0.965 79 Q CA 0.391 56.153 55.803 -0.067 0.000 0.898 79 Q CB 0.442 29.134 28.738 -0.076 0.000 1.196 79 Q HN 0.634 nan 8.270 nan 0.000 0.402 80 H N 2.039 121.026 119.070 -0.139 0.000 2.523 80 H HA 0.003 4.539 4.556 -0.034 0.000 0.345 80 H C 0.266 175.538 175.328 -0.094 0.000 1.261 80 H CA -0.419 55.565 56.048 -0.107 0.000 1.343 80 H CB 1.411 31.108 29.762 -0.110 0.000 1.650 80 H HN 0.782 nan 8.280 nan 0.000 0.591 81 E N 0.710 120.942 120.200 0.052 0.000 2.204 81 E HA -0.133 4.197 4.350 -0.034 0.000 0.194 81 E C 1.953 178.565 176.600 0.020 0.000 0.989 81 E CA 1.364 57.775 56.400 0.018 0.000 0.824 81 E CB -0.325 29.385 29.700 0.016 0.000 0.756 81 E HN 0.616 nan 8.360 nan 0.000 0.477 82 C N -1.994 117.320 119.300 0.023 0.000 2.456 82 C HA 0.448 4.888 4.460 -0.034 0.000 0.279 82 C C 2.104 177.096 174.990 0.003 0.000 1.427 82 C CA 0.302 59.337 59.018 0.028 0.000 1.778 82 C CB -0.969 26.799 27.740 0.047 0.000 1.842 82 C HN 0.561 nan 8.230 nan 0.000 0.531 83 G N -0.051 108.703 108.800 -0.076 0.000 2.213 83 G HA2 0.039 3.979 3.960 -0.034 0.000 0.236 83 G HA3 0.039 3.979 3.960 -0.034 0.000 0.236 83 G C 0.503 175.226 174.900 -0.294 0.000 0.991 83 G CA 0.185 45.227 45.100 -0.098 0.000 0.629 83 G HN 1.190 nan 8.290 nan 0.000 0.517 84 G N -0.790 107.524 108.800 -0.809 0.000 2.634 84 G HA2 0.584 4.523 3.960 -0.034 0.000 0.255 84 G HA3 0.584 4.523 3.960 -0.034 0.000 0.255 84 G C -0.211 174.433 174.900 -0.427 0.000 1.205 84 G CA 0.367 44.743 45.100 -1.206 0.000 0.884 84 G HN 1.028 nan 8.290 nan 0.000 0.549 85 V N 0.363 120.131 119.914 -0.244 0.000 2.604 85 V HA 0.512 4.612 4.120 -0.034 0.000 0.305 85 V C 0.457 176.567 176.094 0.028 0.000 1.043 85 V CA -0.645 61.627 62.300 -0.046 0.000 0.888 85 V CB 1.615 33.419 31.823 -0.033 0.000 0.995 85 V HN 1.064 nan 8.190 nan 0.000 0.429 86 S N 3.278 119.017 115.700 0.065 0.000 2.693 86 S HA 0.655 5.105 4.470 -0.034 0.000 0.276 86 S C 1.122 175.655 174.600 -0.111 0.000 1.192 86 S CA 0.046 58.273 58.200 0.045 0.000 0.994 86 S CB 1.726 65.026 63.200 0.167 0.000 1.012 86 S HN 1.049 nan 8.310 nan 0.000 0.550 87 A N 0.275 122.871 122.820 -0.373 0.000 2.016 87 A HA 0.392 4.691 4.320 -0.034 0.000 0.217 87 A C 1.179 178.523 177.584 -0.399 0.000 1.162 87 A CA 0.919 52.529 52.037 -0.712 0.000 0.662 87 A CB -0.522 17.725 19.000 -1.255 0.000 0.812 87 A HN 0.892 nan 8.150 nan 0.000 0.450 88 S N -2.519 112.962 115.700 -0.365 0.000 2.636 88 S HA 0.537 4.987 4.470 -0.034 0.000 0.268 88 S C -1.313 173.221 174.600 -0.111 0.000 1.159 88 S CA -0.735 57.334 58.200 -0.219 0.000 0.815 88 S CB 0.387 63.299 63.200 -0.479 0.000 1.130 88 S HN 0.199 nan 8.310 nan 0.000 0.471 89 I N 2.533 123.120 120.570 0.029 0.000 2.556 89 I HA 0.411 4.561 4.170 -0.034 0.000 0.284 89 I C 1.557 177.780 176.117 0.176 0.000 1.114 89 I CA 1.608 62.941 61.300 0.057 0.000 1.418 89 I CB 0.665 38.705 38.000 0.066 0.000 1.394 89 I HN 1.044 nan 8.210 nan 0.000 0.552 90 G N 3.925 112.815 108.800 0.149 0.000 2.253 90 G HA2 -0.231 3.708 3.960 -0.034 0.000 0.251 90 G HA3 -0.231 3.708 3.960 -0.034 0.000 0.251 90 G C 0.435 175.463 174.900 0.214 0.000 0.998 90 G CA -0.289 44.913 45.100 0.170 0.000 0.621 90 G HN 0.673 nan 8.290 nan 0.000 0.524 91 H N 0.902 120.023 119.070 0.085 0.000 2.597 91 H HA 0.383 4.918 4.556 -0.034 0.000 0.370 91 H C -0.432 174.946 175.328 0.084 0.000 1.281 91 H CA -0.077 56.008 56.048 0.063 0.000 1.422 91 H CB 0.652 30.412 29.762 -0.004 0.000 1.524 91 H HN 0.194 nan 8.280 nan 0.000 0.607 92 D N 1.877 122.351 120.400 0.123 0.000 2.225 92 D HA 0.169 4.789 4.640 -0.034 0.000 0.249 92 D C -2.064 174.180 176.300 -0.093 0.000 1.052 92 D CA -1.597 52.381 54.000 -0.038 0.000 0.909 92 D CB 0.863 41.718 40.800 0.092 0.000 1.186 92 D HN 0.266 nan 8.370 nan 0.000 0.431 93 P HA 0.127 nan 4.420 nan 0.000 0.269 93 P C -0.842 176.541 177.300 0.138 0.000 1.209 93 P CA 0.184 63.161 63.100 -0.204 0.000 0.776 93 P CB 0.673 32.094 31.700 -0.465 0.000 0.876 94 H N 0.548 119.688 119.070 0.115 0.000 3.064 94 H HA 0.196 4.731 4.556 -0.034 0.000 0.352 94 H C 0.456 175.840 175.328 0.093 0.000 1.260 94 H CA -0.723 55.409 56.048 0.139 0.000 1.160 94 H CB 0.841 30.704 29.762 0.168 0.000 1.879 94 H HN 0.050 nan 8.280 nan 0.000 0.544 95 L N 2.963 124.070 121.223 -0.193 0.000 2.127 95 L HA -0.073 4.246 4.340 -0.034 0.000 0.211 95 L C 1.770 178.657 176.870 0.028 0.000 1.089 95 L CA 1.470 56.271 54.840 -0.065 0.000 0.757 95 L CB -0.837 41.063 42.059 -0.266 0.000 0.899 95 L HN 0.767 nan 8.230 nan 0.000 0.434 96 L N -2.419 118.862 121.223 0.098 0.000 2.083 96 L HA -0.244 4.076 4.340 -0.034 0.000 0.209 96 L C 2.032 178.712 176.870 -0.316 0.000 1.083 96 L CA 1.179 55.915 54.840 -0.174 0.000 0.752 96 L CB -0.446 41.274 42.059 -0.565 0.000 0.899 96 L HN 0.254 nan 8.230 nan 0.000 0.433 97 Y N -1.633 118.743 120.300 0.127 0.000 2.503 97 Y HA -0.004 4.526 4.550 -0.033 0.000 0.278 97 Y C 2.657 178.557 175.900 0.000 0.000 1.111 97 Y CA 0.485 58.604 58.100 0.032 0.000 1.270 97 Y CB -1.016 37.453 38.460 0.014 0.000 1.063 97 Y HN 0.023 nan 8.280 nan 0.000 0.548 98 T N 1.106 115.727 114.554 0.112 0.000 2.708 98 T HA -0.197 4.133 4.350 -0.034 0.000 0.266 98 T C 1.993 176.695 174.700 0.003 0.000 1.037 98 T CA 1.536 63.665 62.100 0.048 0.000 1.146 98 T CB -0.619 68.297 68.868 0.080 0.000 0.865 98 T HN 0.193 nan 8.240 nan 0.000 0.435 99 L N 1.423 122.633 121.223 -0.022 0.000 1.989 99 L HA -0.084 4.236 4.340 -0.034 0.000 0.211 99 L C 2.472 179.280 176.870 -0.103 0.000 1.071 99 L CA 1.856 56.655 54.840 -0.070 0.000 0.749 99 L CB -1.088 40.923 42.059 -0.080 0.000 0.890 99 L HN 0.108 nan 8.230 nan 0.000 0.431 100 S N -0.231 115.409 115.700 -0.100 0.000 2.382 100 S HA -0.144 4.305 4.470 -0.034 0.000 0.228 100 S C 2.060 176.627 174.600 -0.055 0.000 1.027 100 S CA 1.104 59.207 58.200 -0.162 0.000 0.991 100 S CB -0.624 62.553 63.200 -0.038 0.000 0.823 100 S HN 0.701 nan 8.310 nan 0.000 0.469 101 A N 0.888 123.707 122.820 -0.002 0.000 1.898 101 A HA -0.009 4.291 4.320 -0.034 0.000 0.216 101 A C 2.296 179.882 177.584 0.003 0.000 1.181 101 A CA 1.319 53.364 52.037 0.014 0.000 0.620 101 A CB -0.720 18.277 19.000 -0.005 0.000 0.819 101 A HN 0.354 nan 8.150 nan 0.000 0.442 102 V N -0.077 119.823 119.914 -0.024 0.000 2.548 102 V HA -0.263 3.837 4.120 -0.034 0.000 0.249 102 V C 2.571 178.643 176.094 -0.036 0.000 1.055 102 V CA 2.026 64.304 62.300 -0.036 0.000 1.065 102 V CB -0.834 30.960 31.823 -0.048 0.000 0.681 102 V HN 0.619 nan 8.190 nan 0.000 0.462 103 Q N -0.340 119.427 119.800 -0.054 0.000 2.050 103 Q HA -0.154 4.166 4.340 -0.034 0.000 0.202 103 Q C 2.281 178.308 176.000 0.046 0.000 0.980 103 Q CA 1.810 57.594 55.803 -0.031 0.000 0.840 103 Q CB -0.222 28.415 28.738 -0.168 0.000 0.898 103 Q HN 0.565 nan 8.270 nan 0.000 0.424 104 I N 0.648 121.260 120.570 0.071 0.000 2.179 104 I HA -0.301 3.848 4.170 -0.034 0.000 0.242 104 I C 2.107 178.266 176.117 0.069 0.000 1.088 104 I CA 1.144 62.487 61.300 0.072 0.000 1.357 104 I CB -0.255 37.821 38.000 0.126 0.000 1.051 104 I HN 0.193 nan 8.210 nan 0.000 0.409 105 L N -0.097 121.176 121.223 0.084 0.000 2.191 105 L HA -0.191 4.129 4.340 -0.034 0.000 0.212 105 L C 2.396 179.305 176.870 0.065 0.000 1.103 105 L CA 1.257 56.156 54.840 0.098 0.000 0.769 105 L CB -0.883 41.198 42.059 0.037 0.000 0.908 105 L HN 0.287 nan 8.230 nan 0.000 0.438 106 T N -0.373 114.190 114.554 0.016 0.000 2.978 106 T HA 0.007 4.336 4.350 -0.034 0.000 0.262 106 T C 1.967 176.665 174.700 -0.002 0.000 1.063 106 T CA 0.526 62.619 62.100 -0.011 0.000 1.140 106 T CB 0.008 68.841 68.868 -0.059 0.000 0.886 106 T HN 0.184 nan 8.240 nan 0.000 0.470 107 L N -0.214 120.995 121.223 -0.023 0.000 2.131 107 L HA -0.090 4.230 4.340 -0.034 0.000 0.210 107 L C 1.643 178.485 176.870 -0.047 0.000 1.092 107 L CA 1.336 56.124 54.840 -0.085 0.000 0.759 107 L CB -0.253 41.672 42.059 -0.224 0.000 0.903 107 L HN 0.304 nan 8.230 nan 0.000 0.435 108 Y N -1.394 118.927 120.300 0.035 0.000 2.485 108 Y HA 0.077 4.607 4.550 -0.033 0.000 0.260 108 Y C 0.567 176.481 175.900 0.023 0.000 1.173 108 Y CA -1.020 57.100 58.100 0.033 0.000 1.252 108 Y CB -0.246 38.236 38.460 0.037 0.000 1.123 108 Y HN 0.096 nan 8.280 nan 0.000 0.524 109 D N 0.622 121.113 120.400 0.152 0.000 2.704 109 D HA -0.196 4.424 4.640 -0.034 0.000 0.232 109 D C -0.488 175.862 176.300 0.084 0.000 1.183 109 D CA 1.063 55.117 54.000 0.089 0.000 0.647 109 D CB -0.975 39.869 40.800 0.075 0.000 1.013 109 D HN 0.215 nan 8.370 nan 0.000 0.415 110 S N -0.554 115.196 115.700 0.083 0.000 2.828 110 S HA 0.193 4.642 4.470 -0.034 0.000 0.240 110 S C 1.500 176.113 174.600 0.021 0.000 0.912 110 S CA -0.169 58.069 58.200 0.063 0.000 1.100 110 S CB -0.281 62.961 63.200 0.070 0.000 1.271 110 S HN 0.453 nan 8.310 nan 0.000 0.476 111 I N -1.573 118.966 120.570 -0.052 0.000 2.676 111 I HA 0.013 4.163 4.170 -0.034 0.000 0.259 111 I C 1.598 177.572 176.117 -0.239 0.000 1.194 111 I CA 1.228 62.430 61.300 -0.165 0.000 1.473 111 I CB -0.484 37.354 38.000 -0.271 0.000 1.096 111 I HN 0.288 nan 8.210 nan 0.000 0.443 112 H N 0.943 120.020 119.070 0.011 0.000 2.543 112 H HA 0.218 4.754 4.556 -0.033 0.000 0.269 112 H C 2.252 177.580 175.328 0.001 0.000 1.005 112 H CA 0.366 56.416 56.048 0.004 0.000 1.146 112 H CB 0.231 29.994 29.762 0.002 0.000 1.353 112 H HN 0.288 nan 8.280 nan 0.000 0.595 113 V N 1.676 121.626 119.914 0.061 0.000 2.380 113 V HA -0.198 3.902 4.120 -0.034 0.000 0.251 113 V C 1.593 177.698 176.094 0.019 0.000 1.063 113 V CA 1.564 63.884 62.300 0.034 0.000 1.055 113 V CB -0.317 31.519 31.823 0.021 0.000 0.657 113 V HN 0.336 nan 8.190 nan 0.000 0.455 114 I N -2.413 118.159 120.570 0.003 0.000 2.947 114 I HA 0.392 4.541 4.170 -0.034 0.000 0.314 114 I C 0.155 176.286 176.117 0.024 0.000 1.028 114 I CA -0.743 60.554 61.300 -0.004 0.000 1.077 114 I CB 1.194 39.176 38.000 -0.029 0.000 1.274 114 I HN -0.046 nan 8.210 nan 0.000 0.485 115 N N 1.948 120.660 118.700 0.019 0.000 2.421 115 N HA 0.173 4.893 4.740 -0.034 0.000 0.260 115 N C 0.789 176.319 175.510 0.034 0.000 1.173 115 N CA -0.287 52.787 53.050 0.040 0.000 0.960 115 N CB 0.850 39.350 38.487 0.022 0.000 1.273 115 N HN 0.552 nan 8.380 nan 0.000 0.497 116 V N 3.115 123.062 119.914 0.054 0.000 2.343 116 V HA -0.237 3.862 4.120 -0.034 0.000 0.247 116 V C 1.615 177.732 176.094 0.038 0.000 1.051 116 V CA 1.611 63.923 62.300 0.020 0.000 1.036 116 V CB -0.334 31.492 31.823 0.005 0.000 0.654 116 V HN 0.747 nan 8.190 nan 0.000 0.451 117 D N -0.126 120.307 120.400 0.056 0.000 2.144 117 D HA -0.201 4.419 4.640 -0.034 0.000 0.199 117 D C 2.179 178.505 176.300 0.045 0.000 0.984 117 D CA 1.254 55.282 54.000 0.047 0.000 0.834 117 D CB -0.004 40.822 40.800 0.043 0.000 0.955 117 D HN 0.354 nan 8.370 nan 0.000 0.465 118 K N 0.644 121.069 120.400 0.041 0.000 2.057 118 K HA -0.079 4.221 4.320 -0.034 0.000 0.206 118 K C 2.186 178.829 176.600 0.072 0.000 1.050 118 K CA 0.294 56.609 56.287 0.046 0.000 0.935 118 K CB -0.320 32.194 32.500 0.024 0.000 0.715 118 K HN -0.091 nan 8.250 nan 0.000 0.439 119 V N 0.197 120.143 119.914 0.053 0.000 2.255 119 V HA -0.273 3.827 4.120 -0.034 0.000 0.247 119 V C 2.100 178.265 176.094 0.118 0.000 1.051 119 V CA 1.738 64.087 62.300 0.080 0.000 1.018 119 V CB -0.322 31.519 31.823 0.030 0.000 0.641 119 V HN 0.109 nan 8.190 nan 0.000 0.445 120 V N 0.085 120.040 119.914 0.069 0.000 2.287 120 V HA -0.316 3.784 4.120 -0.034 0.000 0.248 120 V C 2.658 178.791 176.094 0.065 0.000 1.053 120 V CA 2.280 64.613 62.300 0.054 0.000 1.027 120 V CB -1.105 30.740 31.823 0.036 0.000 0.646 120 V HN 0.595 nan 8.190 nan 0.000 0.447 121 A N -1.204 121.660 122.820 0.074 0.000 1.898 121 A HA -0.258 4.042 4.320 -0.034 0.000 0.216 121 A C 2.149 179.779 177.584 0.077 0.000 1.181 121 A CA 2.008 54.082 52.037 0.063 0.000 0.620 121 A CB -0.785 18.252 19.000 0.061 0.000 0.819 121 A HN 0.635 nan 8.150 nan 0.000 0.442 122 Y N 0.880 121.175 120.300 -0.009 0.000 2.097 122 Y HA -0.233 4.297 4.550 -0.034 0.000 0.282 122 Y C 2.375 178.271 175.900 -0.007 0.000 1.152 122 Y CA 2.110 60.199 58.100 -0.019 0.000 1.136 122 Y CB -0.573 37.873 38.460 -0.025 0.000 0.975 122 Y HN 0.062 nan 8.280 nan 0.000 0.498 123 V N 0.664 120.557 119.914 -0.036 0.000 2.343 123 V HA -0.351 3.748 4.120 -0.034 0.000 0.247 123 V C 2.429 178.528 176.094 0.009 0.000 1.051 123 V CA 2.312 64.556 62.300 -0.093 0.000 1.036 123 V CB -0.833 30.976 31.823 -0.024 0.000 0.654 123 V HN 0.483 nan 8.190 nan 0.000 0.451 124 Q N 0.400 120.214 119.800 0.024 0.000 2.084 124 Q HA -0.216 4.103 4.340 -0.034 0.000 0.202 124 Q C 2.397 178.368 176.000 -0.048 0.000 0.978 124 Q CA 2.073 57.895 55.803 0.032 0.000 0.844 124 Q CB -0.179 28.570 28.738 0.018 0.000 0.898 124 Q HN 0.806 nan 8.270 nan 0.000 0.426 125 S N -0.450 115.191 115.700 -0.099 0.000 2.469 125 S HA -0.097 4.353 4.470 -0.034 0.000 0.238 125 S C 1.588 176.072 174.600 -0.193 0.000 0.998 125 S CA 0.756 58.873 58.200 -0.139 0.000 0.957 125 S CB -0.136 62.984 63.200 -0.133 0.000 0.764 125 S HN 0.421 nan 8.310 nan 0.000 0.514 126 L N 0.215 121.314 121.223 -0.206 0.000 2.616 126 L HA 0.307 4.627 4.340 -0.034 0.000 0.229 126 L C 1.259 177.977 176.870 -0.253 0.000 1.110 126 L CA -0.101 54.615 54.840 -0.208 0.000 0.884 126 L CB -0.032 41.896 42.059 -0.218 0.000 1.115 126 L HN 0.370 nan 8.230 nan 0.000 0.481 127 Q N 1.341 120.897 119.800 -0.407 0.000 2.327 127 Q HA 0.139 4.459 4.340 -0.034 0.000 0.254 127 Q C -0.511 175.207 176.000 -0.471 0.000 0.952 127 Q CA -0.048 55.265 55.803 -0.816 0.000 0.884 127 Q CB 0.903 29.127 28.738 -0.857 0.000 1.224 127 Q HN -0.043 nan 8.270 nan 0.000 0.422 128 K N 2.177 122.289 120.400 -0.481 0.000 2.245 128 K HA 0.082 4.382 4.320 -0.034 0.000 0.234 128 K C 0.598 177.037 176.600 -0.268 0.000 1.021 128 K CA -0.577 55.519 56.287 -0.319 0.000 0.898 128 K CB 0.725 33.041 32.500 -0.307 0.000 1.163 128 K HN 0.717 nan 8.250 nan 0.000 0.459 129 E N 1.517 121.608 120.200 -0.182 0.000 2.130 129 E HA -0.233 4.097 4.350 -0.034 0.000 0.196 129 E C 0.430 176.962 176.600 -0.113 0.000 0.998 129 E CA 1.856 58.181 56.400 -0.125 0.000 0.806 129 E CB 0.173 29.821 29.700 -0.086 0.000 0.738 129 E HN 0.604 nan 8.360 nan 0.000 0.459 130 D N -1.809 118.508 120.400 -0.138 0.000 2.339 130 D HA 0.065 4.685 4.640 -0.034 0.000 0.217 130 D C 1.302 177.549 176.300 -0.088 0.000 1.050 130 D CA 0.913 54.870 54.000 -0.071 0.000 0.856 130 D CB 0.281 41.070 40.800 -0.019 0.000 0.922 130 D HN 0.329 nan 8.370 nan 0.000 0.518 131 G N 0.430 109.104 108.800 -0.209 0.000 2.232 131 G HA2 -0.298 3.642 3.960 -0.034 0.000 0.226 131 G HA3 -0.298 3.642 3.960 -0.034 0.000 0.226 131 G C 0.518 175.189 174.900 -0.381 0.000 0.996 131 G CA 0.337 45.321 45.100 -0.193 0.000 0.626 131 G HN 0.818 nan 8.290 nan 0.000 0.509 132 S N -0.030 115.224 115.700 -0.743 0.000 2.580 132 S HA 0.598 5.048 4.470 -0.034 0.000 0.261 132 S C -0.130 174.082 174.600 -0.646 0.000 1.366 132 S CA 0.119 57.746 58.200 -0.956 0.000 0.996 132 S CB 0.746 62.883 63.200 -1.772 0.000 0.902 132 S HN 0.621 nan 8.310 nan 0.000 0.566 133 F N 0.215 120.028 119.950 -0.229 0.000 2.495 133 F HA 0.656 5.163 4.527 -0.034 0.000 0.327 133 F C 0.704 176.491 175.800 -0.022 0.000 1.103 133 F CA -0.619 57.318 58.000 -0.105 0.000 0.949 133 F CB 1.633 40.622 39.000 -0.019 0.000 1.142 133 F HN 0.918 nan 8.300 nan 0.000 0.457 134 A N 1.571 124.419 122.820 0.046 0.000 2.351 134 A HA 0.505 4.805 4.320 -0.034 0.000 0.257 134 A C 1.332 178.786 177.584 -0.216 0.000 1.087 134 A CA 0.202 52.236 52.037 -0.005 0.000 0.798 134 A CB 0.183 19.127 19.000 -0.093 0.000 1.033 134 A HN 1.013 nan 8.150 nan 0.000 0.488 135 G N 0.118 108.555 108.800 -0.604 0.000 2.421 135 G HA2 0.263 4.203 3.960 -0.034 0.000 0.217 135 G HA3 0.263 4.203 3.960 -0.034 0.000 0.217 135 G C 0.246 174.471 174.900 -1.124 0.000 1.143 135 G CA 1.330 45.506 45.100 -1.540 0.000 0.784 135 G HN 1.017 nan 8.290 nan 0.000 0.541 136 D N -2.101 117.983 120.400 -0.527 0.000 2.768 136 D HA 0.092 4.712 4.640 -0.034 0.000 0.327 136 D C 1.339 177.530 176.300 -0.181 0.000 1.302 136 D CA -0.413 53.442 54.000 -0.242 0.000 0.897 136 D CB -0.146 40.647 40.800 -0.013 0.000 1.420 136 D HN 0.173 nan 8.370 nan 0.000 0.494 137 I N -3.107 117.330 120.570 -0.223 0.000 2.761 137 I HA -0.015 4.135 4.170 -0.034 0.000 0.266 137 I C 0.653 176.474 176.117 -0.495 0.000 1.239 137 I CA 0.738 61.792 61.300 -0.410 0.000 1.451 137 I CB -0.537 37.114 38.000 -0.581 0.000 1.096 137 I HN 0.276 nan 8.210 nan 0.000 0.465 138 W N 1.746 123.039 121.300 -0.012 0.000 3.256 138 W HA 0.428 5.068 4.660 -0.034 0.000 0.269 138 W C 1.845 178.368 176.519 0.006 0.000 1.310 138 W CA 0.480 57.829 57.345 0.006 0.000 1.673 138 W CB 0.159 29.636 29.460 0.029 0.000 1.115 138 W HN 0.355 nan 8.180 nan 0.000 0.686 139 G N 0.749 109.614 108.800 0.107 0.000 2.157 139 G HA2 -0.330 3.610 3.960 -0.034 0.000 0.248 139 G HA3 -0.330 3.610 3.960 -0.034 0.000 0.248 139 G C 0.086 175.049 174.900 0.105 0.000 0.979 139 G CA -0.120 45.016 45.100 0.060 0.000 0.650 139 G HN 0.332 nan 8.290 nan 0.000 0.529 140 E N 0.858 121.157 120.200 0.165 0.000 2.351 140 E HA 0.319 4.649 4.350 -0.034 0.000 0.266 140 E C 0.399 177.189 176.600 0.317 0.000 1.031 140 E CA -0.488 56.059 56.400 0.245 0.000 0.911 140 E CB 0.148 30.055 29.700 0.345 0.000 0.986 140 E HN 0.202 nan 8.360 nan 0.000 0.446 141 I N 4.428 125.141 120.570 0.239 0.000 2.385 141 I HA 0.345 4.495 4.170 -0.034 0.000 0.294 141 I C 0.057 176.290 176.117 0.194 0.000 0.988 141 I CA -0.077 61.352 61.300 0.214 0.000 1.265 141 I CB 1.196 39.246 38.000 0.084 0.000 1.388 141 I HN 0.611 nan 8.210 nan 0.000 0.480 142 D N 3.130 123.603 120.400 0.123 0.000 2.812 142 D HA 0.029 4.649 4.640 -0.034 0.000 0.210 142 D C 0.684 176.896 176.300 -0.148 0.000 1.260 142 D CA -0.195 53.714 54.000 -0.151 0.000 0.817 142 D CB 1.905 42.327 40.800 -0.630 0.000 1.694 142 D HN 0.637 nan 8.370 nan 0.000 0.530 143 T N 0.860 115.381 114.554 -0.056 0.000 2.946 143 T HA -0.111 4.219 4.350 -0.034 0.000 0.271 143 T C 1.669 176.290 174.700 -0.131 0.000 1.104 143 T CA 0.770 62.835 62.100 -0.057 0.000 1.114 143 T CB -0.011 68.776 68.868 -0.135 0.000 0.867 143 T HN 0.359 nan 8.240 nan 0.000 0.513 144 R N 0.072 120.399 120.500 -0.289 0.000 2.127 144 R HA 0.003 4.323 4.340 -0.034 0.000 0.238 144 R C 1.946 178.249 176.300 0.005 0.000 1.134 144 R CA 1.805 57.773 56.100 -0.221 0.000 0.975 144 R CB -0.424 29.627 30.300 -0.415 0.000 0.865 144 R HN 0.570 nan 8.270 nan 0.000 0.447 145 F N -0.925 119.081 119.950 0.094 0.000 2.387 145 F HA 0.028 4.536 4.527 -0.032 0.000 0.294 145 F C 2.493 178.241 175.800 -0.086 0.000 1.093 145 F CA -0.198 57.818 58.000 0.026 0.000 1.420 145 F CB -0.018 39.013 39.000 0.051 0.000 1.086 145 F HN -0.083 nan 8.300 nan 0.000 0.531 146 S N 0.964 116.751 115.700 0.144 0.000 2.365 146 S HA -0.250 4.200 4.470 -0.034 0.000 0.225 146 S C 1.781 176.450 174.600 0.114 0.000 1.039 146 S CA 1.709 59.947 58.200 0.064 0.000 1.033 146 S CB -0.616 62.549 63.200 -0.058 0.000 0.887 146 S HN 0.423 nan 8.310 nan 0.000 0.447 147 F N 1.648 121.605 119.950 0.012 0.000 2.113 147 F HA -0.140 4.368 4.527 -0.032 0.000 0.297 147 F C 2.437 178.217 175.800 -0.033 0.000 1.103 147 F CA 0.823 58.833 58.000 0.017 0.000 1.248 147 F CB -0.868 38.090 39.000 -0.071 0.000 0.999 147 F HN 0.204 nan 8.300 nan 0.000 0.475 148 C N 0.783 119.966 119.300 -0.195 0.000 2.413 148 C HA -0.125 4.315 4.460 -0.034 0.000 0.276 148 C C 3.175 177.966 174.990 -0.332 0.000 1.248 148 C CA 1.203 60.063 59.018 -0.263 0.000 1.742 148 C CB -1.888 25.860 27.740 0.014 0.000 2.017 148 C HN 0.660 nan 8.230 nan 0.000 0.481 149 A N 0.903 123.478 122.820 -0.408 0.000 1.855 149 A HA -0.097 4.202 4.320 -0.034 0.000 0.215 149 A C 2.304 179.668 177.584 -0.367 0.000 1.191 149 A CA 2.321 54.040 52.037 -0.531 0.000 0.613 149 A CB -0.910 17.343 19.000 -1.245 0.000 0.829 149 A HN 0.660 nan 8.150 nan 0.000 0.442 150 V N -2.661 117.058 119.914 -0.324 0.000 2.667 150 V HA 0.088 4.187 4.120 -0.034 0.000 0.252 150 V C 2.403 178.362 176.094 -0.224 0.000 1.065 150 V CA 1.616 63.776 62.300 -0.233 0.000 1.083 150 V CB -1.210 30.458 31.823 -0.259 0.000 0.692 150 V HN 0.499 nan 8.190 nan 0.000 0.468 151 A N 1.145 123.732 122.820 -0.390 0.000 1.872 151 A HA -0.089 4.211 4.320 -0.034 0.000 0.214 151 A C 2.355 179.911 177.584 -0.046 0.000 1.187 151 A CA 2.393 54.252 52.037 -0.297 0.000 0.614 151 A CB -1.310 17.148 19.000 -0.903 0.000 0.826 151 A HN 0.529 nan 8.150 nan 0.000 0.442 152 T N 0.912 115.372 114.554 -0.158 0.000 2.652 152 T HA -0.156 4.174 4.350 -0.034 0.000 0.267 152 T C 1.820 176.484 174.700 -0.060 0.000 1.039 152 T CA 1.685 63.731 62.100 -0.090 0.000 1.153 152 T CB -0.517 68.292 68.868 -0.099 0.000 0.863 152 T HN 0.344 nan 8.240 nan 0.000 0.428 153 L N 0.585 121.763 121.223 -0.075 0.000 2.131 153 L HA -0.078 4.242 4.340 -0.034 0.000 0.210 153 L C 2.952 179.807 176.870 -0.025 0.000 1.092 153 L CA 1.099 55.911 54.840 -0.045 0.000 0.759 153 L CB -0.604 41.427 42.059 -0.046 0.000 0.903 153 L HN 0.271 nan 8.230 nan 0.000 0.435 154 A N -0.150 122.670 122.820 -0.001 0.000 1.930 154 A HA -0.037 4.263 4.320 -0.034 0.000 0.215 154 A C 2.192 179.761 177.584 -0.025 0.000 1.176 154 A CA 0.746 52.800 52.037 0.028 0.000 0.632 154 A CB -0.448 18.633 19.000 0.135 0.000 0.819 154 A HN 0.332 nan 8.150 nan 0.000 0.445 155 L N -0.926 120.261 121.223 -0.061 0.000 2.265 155 L HA -0.116 4.204 4.340 -0.034 0.000 0.215 155 L C 1.781 178.588 176.870 -0.104 0.000 1.117 155 L CA 0.469 55.212 54.840 -0.161 0.000 0.782 155 L CB -0.273 41.683 42.059 -0.172 0.000 0.914 155 L HN 0.272 nan 8.230 nan 0.000 0.441 156 L N -0.550 120.633 121.223 -0.068 0.000 2.567 156 L HA 0.223 4.543 4.340 -0.034 0.000 0.225 156 L C 1.566 178.417 176.870 -0.033 0.000 1.119 156 L CA 0.816 55.622 54.840 -0.057 0.000 0.871 156 L CB -0.687 41.343 42.059 -0.047 0.000 1.036 156 L HN 0.312 nan 8.230 nan 0.000 0.459 157 G N -0.017 108.766 108.800 -0.028 0.000 2.198 157 G HA2 -0.301 3.639 3.960 -0.034 0.000 0.260 157 G HA3 -0.301 3.639 3.960 -0.034 0.000 0.260 157 G C 0.835 175.733 174.900 -0.004 0.000 1.025 157 G CA 0.375 45.467 45.100 -0.013 0.000 0.769 157 G HN 0.244 nan 8.290 nan 0.000 0.507 158 K N -0.218 120.178 120.400 -0.006 0.000 2.792 158 K HA 0.366 4.666 4.320 -0.034 0.000 0.207 158 K C 1.829 178.429 176.600 -0.001 0.000 1.103 158 K CA -0.571 55.717 56.287 0.001 0.000 1.048 158 K CB 0.085 32.588 32.500 0.005 0.000 0.777 158 K HN 0.397 nan 8.250 nan 0.000 0.468 159 L N 1.754 122.972 121.223 -0.007 0.000 2.079 159 L HA -0.227 4.092 4.340 -0.034 0.000 0.210 159 L C 1.722 178.594 176.870 0.004 0.000 1.081 159 L CA 2.064 56.897 54.840 -0.012 0.000 0.752 159 L CB -0.090 41.953 42.059 -0.026 0.000 0.896 159 L HN 0.338 nan 8.230 nan 0.000 0.433 160 D N -0.063 120.341 120.400 0.006 0.000 2.311 160 D HA -0.196 4.424 4.640 -0.034 0.000 0.212 160 D C 1.692 178.004 176.300 0.020 0.000 0.972 160 D CA 1.105 55.113 54.000 0.012 0.000 0.887 160 D CB -0.060 40.746 40.800 0.010 0.000 0.915 160 D HN 0.313 nan 8.370 nan 0.000 0.497 161 A N 0.406 123.240 122.820 0.023 0.000 2.168 161 A HA 0.210 4.509 4.320 -0.034 0.000 0.215 161 A C 1.420 179.030 177.584 0.044 0.000 1.152 161 A CA 0.471 52.526 52.037 0.029 0.000 0.716 161 A CB -0.667 18.350 19.000 0.028 0.000 0.794 161 A HN 0.551 nan 8.150 nan 0.000 0.465 162 I N -4.938 115.670 120.570 0.065 0.000 2.957 162 I HA 0.440 4.590 4.170 -0.034 0.000 0.310 162 I C -0.264 175.898 176.117 0.075 0.000 1.063 162 I CA -1.268 60.090 61.300 0.098 0.000 1.033 162 I CB 1.182 39.319 38.000 0.227 0.000 1.230 162 I HN -0.122 nan 8.210 nan 0.000 0.447 163 N N 2.903 121.634 118.700 0.050 0.000 2.406 163 N HA 0.118 4.838 4.740 -0.034 0.000 0.269 163 N C 0.574 176.135 175.510 0.084 0.000 1.210 163 N CA 0.080 53.152 53.050 0.038 0.000 0.966 163 N CB 1.013 39.497 38.487 -0.005 0.000 1.293 163 N HN 0.647 nan 8.380 nan 0.000 0.491 164 V N 2.973 122.937 119.914 0.084 0.000 2.488 164 V HA -0.115 3.985 4.120 -0.034 0.000 0.246 164 V C 2.150 178.319 176.094 0.124 0.000 1.046 164 V CA 1.136 63.499 62.300 0.105 0.000 1.053 164 V CB -0.511 31.337 31.823 0.041 0.000 0.679 164 V HN 0.537 nan 8.190 nan 0.000 0.458 165 E N 0.849 121.102 120.200 0.087 0.000 2.058 165 E HA -0.213 4.117 4.350 -0.034 0.000 0.194 165 E C 2.201 178.867 176.600 0.109 0.000 0.997 165 E CA 1.371 57.825 56.400 0.090 0.000 0.801 165 E CB -0.201 29.536 29.700 0.061 0.000 0.746 165 E HN 0.250 nan 8.360 nan 0.000 0.450 166 K N -0.071 120.382 120.400 0.089 0.000 2.148 166 K HA 0.014 4.314 4.320 -0.034 0.000 0.204 166 K C 1.942 178.627 176.600 0.141 0.000 1.050 166 K CA 1.058 57.394 56.287 0.082 0.000 0.942 166 K CB -0.564 31.949 32.500 0.022 0.000 0.724 166 K HN 0.215 nan 8.250 nan 0.000 0.446 167 A N 1.022 123.963 122.820 0.202 0.000 1.898 167 A HA -0.111 4.189 4.320 -0.034 0.000 0.216 167 A C 2.292 180.111 177.584 0.392 0.000 1.181 167 A CA 1.181 53.424 52.037 0.343 0.000 0.620 167 A CB -0.498 18.834 19.000 0.555 0.000 0.819 167 A HN 0.199 nan 8.150 nan 0.000 0.442 168 I N -0.542 120.279 120.570 0.419 0.000 2.179 168 I HA -0.264 3.886 4.170 -0.034 0.000 0.242 168 I C 2.570 178.802 176.117 0.191 0.000 1.088 168 I CA 1.801 63.332 61.300 0.386 0.000 1.357 168 I CB -0.264 37.893 38.000 0.262 0.000 1.051 168 I HN 0.552 nan 8.210 nan 0.000 0.409 169 E N 0.868 121.164 120.200 0.159 0.000 2.085 169 E HA -0.298 4.032 4.350 -0.034 0.000 0.194 169 E C 2.236 178.897 176.600 0.102 0.000 0.994 169 E CA 1.528 57.994 56.400 0.109 0.000 0.801 169 E CB -0.183 29.577 29.700 0.100 0.000 0.743 169 E HN 0.409 nan 8.360 nan 0.000 0.453 170 F N 0.797 120.741 119.950 -0.009 0.000 2.102 170 F HA -0.194 4.314 4.527 -0.032 0.000 0.298 170 F C 2.087 177.843 175.800 -0.073 0.000 1.105 170 F CA 1.298 59.272 58.000 -0.042 0.000 1.239 170 F CB -0.404 38.562 39.000 -0.057 0.000 0.991 170 F HN -0.102 nan 8.300 nan 0.000 0.474 171 V N 0.695 120.515 119.914 -0.155 0.000 2.358 171 V HA -0.297 3.803 4.120 -0.034 0.000 0.246 171 V C 2.467 178.473 176.094 -0.147 0.000 1.047 171 V CA 1.947 64.052 62.300 -0.325 0.000 1.035 171 V CB -0.618 30.837 31.823 -0.613 0.000 0.658 171 V HN 0.368 nan 8.190 nan 0.000 0.452 172 L N 0.755 121.956 121.223 -0.036 0.000 2.131 172 L HA -0.147 4.173 4.340 -0.034 0.000 0.210 172 L C 2.534 179.365 176.870 -0.065 0.000 1.092 172 L CA 1.726 56.585 54.840 0.031 0.000 0.759 172 L CB -0.733 41.346 42.059 0.034 0.000 0.903 172 L HN 0.541 nan 8.230 nan 0.000 0.435 173 S N -1.841 113.767 115.700 -0.154 0.000 2.507 173 S HA -0.111 4.339 4.470 -0.034 0.000 0.235 173 S C 1.489 175.941 174.600 -0.247 0.000 0.988 173 S CA 0.454 58.540 58.200 -0.191 0.000 0.944 173 S CB -0.726 62.352 63.200 -0.203 0.000 0.762 173 S HN 0.445 nan 8.310 nan 0.000 0.526 174 C N 1.598 120.736 119.300 -0.270 0.000 2.614 174 C HA 0.496 4.936 4.460 -0.034 0.000 0.299 174 C C 0.632 175.544 174.990 -0.129 0.000 1.293 174 C CA -0.799 58.093 59.018 -0.209 0.000 1.713 174 C CB -1.891 25.695 27.740 -0.256 0.000 1.890 174 C HN 0.663 nan 8.230 nan 0.000 0.602 175 M N 2.138 121.606 119.600 -0.221 0.000 2.277 175 M HA 0.336 4.795 4.480 -0.034 0.000 0.350 175 M C -0.655 175.426 176.300 -0.365 0.000 1.180 175 M CA 0.512 55.493 55.300 -0.532 0.000 1.103 175 M CB 0.557 32.827 32.600 -0.550 0.000 1.577 175 M HN 0.256 nan 8.290 nan 0.000 0.459 176 N N 2.363 120.806 118.700 -0.428 0.000 2.619 176 N HA 0.314 5.034 4.740 -0.034 0.000 0.294 176 N C 0.223 175.607 175.510 -0.210 0.000 1.279 176 N CA -0.470 52.437 53.050 -0.239 0.000 0.867 176 N CB 0.596 38.941 38.487 -0.238 0.000 1.329 176 N HN 0.757 nan 8.380 nan 0.000 0.557 177 F N 0.487 120.340 119.950 -0.162 0.000 2.250 177 F HA -0.087 4.415 4.527 -0.042 0.000 0.301 177 F C 0.958 176.710 175.800 -0.079 0.000 1.077 177 F CA 1.109 59.050 58.000 -0.099 0.000 1.348 177 F CB -0.313 38.654 39.000 -0.055 0.000 1.040 177 F HN 0.345 nan 8.300 nan 0.000 0.509 178 D N -1.029 118.750 120.400 -1.034 0.000 2.349 178 D HA 0.245 4.865 4.640 -0.034 0.000 0.214 178 D C 1.823 177.824 176.300 -0.499 0.000 1.063 178 D CA 0.440 53.932 54.000 -0.846 0.000 0.847 178 D CB 0.031 40.142 40.800 -1.148 0.000 0.933 178 D HN 0.464 nan 8.370 nan 0.000 0.513 179 G N -0.846 107.670 108.800 -0.473 0.000 2.176 179 G HA2 -0.169 3.770 3.960 -0.034 0.000 0.253 179 G HA3 -0.169 3.770 3.960 -0.034 0.000 0.253 179 G C 0.664 175.196 174.900 -0.613 0.000 0.979 179 G CA 0.058 44.910 45.100 -0.413 0.000 0.641 179 G HN 0.800 nan 8.290 nan 0.000 0.530 180 G N -0.932 107.410 108.800 -0.763 0.000 2.531 180 G HA2 0.740 4.679 3.960 -0.034 0.000 0.281 180 G HA3 0.740 4.679 3.960 -0.034 0.000 0.281 180 G C -0.614 173.771 174.900 -0.859 0.000 1.382 180 G CA -0.911 43.725 45.100 -0.772 0.000 1.045 180 G HN 0.441 nan 8.290 nan 0.000 0.533 181 F N -1.792 117.932 119.950 -0.377 0.000 2.599 181 F HA 0.665 5.173 4.527 -0.031 0.000 0.311 181 F C 0.674 176.331 175.800 -0.239 0.000 1.076 181 F CA -0.430 57.403 58.000 -0.279 0.000 0.937 181 F CB 2.271 41.122 39.000 -0.248 0.000 1.282 181 F HN 0.750 nan 8.300 nan 0.000 0.460 182 G N -0.401 108.395 108.800 -0.008 0.000 3.175 182 G HA2 0.375 4.315 3.960 -0.034 0.000 0.255 182 G HA3 0.375 4.315 3.960 -0.034 0.000 0.255 182 G C 0.195 175.064 174.900 -0.051 0.000 1.352 182 G CA -0.576 44.505 45.100 -0.032 0.000 1.037 182 G HN 0.811 nan 8.290 nan 0.000 0.556 183 C N -1.114 118.153 119.300 -0.056 0.000 2.440 183 C HA 0.294 4.733 4.460 -0.034 0.000 0.278 183 C C 1.314 176.294 174.990 -0.016 0.000 1.295 183 C CA 0.597 59.578 59.018 -0.061 0.000 1.738 183 C CB -0.796 26.914 27.740 -0.049 0.000 1.987 183 C HN 0.556 nan 8.230 nan 0.000 0.492 184 R N -1.117 119.366 120.500 -0.027 0.000 2.716 184 R HA 0.301 4.621 4.340 -0.034 0.000 0.271 184 R C -3.032 173.213 176.300 -0.092 0.000 1.028 184 R CA -1.354 54.754 56.100 0.013 0.000 0.883 184 R CB 1.286 31.633 30.300 0.078 0.000 1.250 184 R HN -0.161 nan 8.270 nan 0.000 0.465 185 P HA 0.045 nan 4.420 nan 0.000 0.265 185 P C 0.252 177.521 177.300 -0.052 0.000 1.193 185 P CA 1.244 64.268 63.100 -0.126 0.000 0.765 185 P CB 0.627 32.266 31.700 -0.102 0.000 0.823 186 G N 1.617 110.384 108.800 -0.056 0.000 2.234 186 G HA2 -0.258 3.682 3.960 -0.034 0.000 0.260 186 G HA3 -0.258 3.682 3.960 -0.034 0.000 0.260 186 G C 0.460 175.348 174.900 -0.020 0.000 0.987 186 G CA 0.117 45.200 45.100 -0.029 0.000 0.625 186 G HN 0.596 nan 8.290 nan 0.000 0.532 187 S N 0.645 116.327 115.700 -0.030 0.000 2.580 187 S HA 0.427 4.877 4.470 -0.034 0.000 0.274 187 S C 0.427 175.015 174.600 -0.020 0.000 1.329 187 S CA -0.179 58.010 58.200 -0.020 0.000 1.036 187 S CB 1.601 64.785 63.200 -0.027 0.000 0.919 187 S HN 0.545 nan 8.310 nan 0.000 0.515 188 E N 1.579 121.781 120.200 0.004 0.000 2.398 188 E HA 0.088 4.418 4.350 -0.034 0.000 0.263 188 E C -0.491 176.095 176.600 -0.023 0.000 1.046 188 E CA -0.228 56.184 56.400 0.020 0.000 0.908 188 E CB 0.523 30.259 29.700 0.060 0.000 0.963 188 E HN 0.504 nan 8.360 nan 0.000 0.431 189 S N 1.997 117.629 115.700 -0.112 0.000 2.549 189 S HA 0.094 4.544 4.470 -0.034 0.000 0.283 189 S C -0.535 174.005 174.600 -0.100 0.000 1.320 189 S CA 0.048 58.077 58.200 -0.286 0.000 1.058 189 S CB 0.317 63.058 63.200 -0.765 0.000 0.882 189 S HN 0.527 nan 8.310 nan 0.000 0.498 190 H N -0.011 118.947 119.070 -0.187 0.000 2.954 190 H HA 0.543 5.079 4.556 -0.033 0.000 0.361 190 H C 0.421 175.767 175.328 0.029 0.000 1.122 190 H CA -0.088 55.963 56.048 0.005 0.000 1.217 190 H CB 0.700 30.470 29.762 0.013 0.000 1.776 190 H HN 0.505 nan 8.280 nan 0.000 0.533 191 A N 3.160 125.756 122.820 -0.373 0.000 1.940 191 A HA -0.096 4.204 4.320 -0.034 0.000 0.219 191 A C 2.284 179.833 177.584 -0.059 0.000 1.176 191 A CA 1.901 53.900 52.037 -0.064 0.000 0.631 191 A CB -1.262 17.794 19.000 0.094 0.000 0.814 191 A HN 0.889 nan 8.150 nan 0.000 0.446 192 G N -1.299 107.434 108.800 -0.112 0.000 2.408 192 G HA2 -0.171 3.769 3.960 -0.034 0.000 0.217 192 G HA3 -0.171 3.769 3.960 -0.034 0.000 0.217 192 G C 1.550 176.253 174.900 -0.329 0.000 1.150 192 G CA 0.938 45.727 45.100 -0.517 0.000 0.776 192 G HN 0.503 nan 8.290 nan 0.000 0.542 193 Q N 0.201 119.999 119.800 -0.003 0.000 2.083 193 Q HA 0.071 4.391 4.340 -0.034 0.000 0.198 193 Q C 2.709 178.625 176.000 -0.141 0.000 0.969 193 Q CA 0.510 56.262 55.803 -0.084 0.000 0.838 193 Q CB -0.315 28.422 28.738 -0.002 0.000 0.900 193 Q HN 0.552 nan 8.270 nan 0.000 0.436 194 I N 0.306 120.830 120.570 -0.078 0.000 2.118 194 I HA -0.351 3.799 4.170 -0.034 0.000 0.241 194 I C 2.383 178.394 176.117 -0.175 0.000 1.070 194 I CA 1.681 62.947 61.300 -0.056 0.000 1.327 194 I CB -0.500 37.482 38.000 -0.030 0.000 1.034 194 I HN 0.117 nan 8.210 nan 0.000 0.405 195 Y N 1.030 121.131 120.300 -0.331 0.000 2.114 195 Y HA -0.385 4.144 4.550 -0.035 0.000 0.282 195 Y C 2.738 178.292 175.900 -0.577 0.000 1.165 195 Y CA 1.807 59.637 58.100 -0.451 0.000 1.148 195 Y CB -0.664 37.450 38.460 -0.576 0.000 0.972 195 Y HN 0.227 nan 8.280 nan 0.000 0.504 196 C N -0.892 118.074 119.300 -0.557 0.000 2.429 196 C HA -0.214 4.226 4.460 -0.034 0.000 0.277 196 C C 3.015 177.703 174.990 -0.503 0.000 1.262 196 C CA 1.218 59.837 59.018 -0.664 0.000 1.733 196 C CB -1.627 25.909 27.740 -0.339 0.000 2.010 196 C HN 0.798 nan 8.230 nan 0.000 0.483 197 C N 0.741 119.724 119.300 -0.528 0.000 2.466 197 C HA -0.071 4.369 4.460 -0.034 0.000 0.278 197 C C 2.964 177.592 174.990 -0.603 0.000 1.288 197 C CA 1.799 60.399 59.018 -0.697 0.000 1.722 197 C CB -1.604 25.297 27.740 -1.399 0.000 2.017 197 C HN 0.822 nan 8.230 nan 0.000 0.488 198 T N -0.657 113.565 114.554 -0.553 0.000 2.821 198 T HA -0.013 4.316 4.350 -0.034 0.000 0.267 198 T C 1.981 176.495 174.700 -0.311 0.000 1.046 198 T CA 1.732 63.621 62.100 -0.351 0.000 1.139 198 T CB -0.785 67.937 68.868 -0.244 0.000 0.871 198 T HN 0.493 nan 8.240 nan 0.000 0.454 199 G N 0.648 109.169 108.800 -0.465 0.000 2.446 199 G HA2 -0.150 3.790 3.960 -0.034 0.000 0.217 199 G HA3 -0.150 3.790 3.960 -0.034 0.000 0.217 199 G C 1.259 176.084 174.900 -0.126 0.000 1.168 199 G CA 0.753 45.589 45.100 -0.440 0.000 0.771 199 G HN 0.502 nan 8.290 nan 0.000 0.551 200 F N 1.300 121.156 119.950 -0.157 0.000 2.095 200 F HA -0.036 4.471 4.527 -0.034 0.000 0.298 200 F C 2.431 178.161 175.800 -0.116 0.000 1.104 200 F CA 1.426 59.387 58.000 -0.065 0.000 1.232 200 F CB -0.217 38.733 39.000 -0.084 0.000 0.987 200 F HN 0.056 nan 8.300 nan 0.000 0.475 201 L N -0.104 121.158 121.223 0.066 0.000 2.141 201 L HA -0.147 4.172 4.340 -0.034 0.000 0.209 201 L C 2.791 179.595 176.870 -0.111 0.000 1.094 201 L CA 0.866 55.688 54.840 -0.030 0.000 0.763 201 L CB -1.253 40.798 42.059 -0.013 0.000 0.908 201 L HN 0.283 nan 8.230 nan 0.000 0.437 202 A N 0.833 123.580 122.820 -0.122 0.000 1.865 202 A HA -0.212 4.088 4.320 -0.034 0.000 0.217 202 A C 2.216 179.736 177.584 -0.107 0.000 1.191 202 A CA 1.752 53.726 52.037 -0.104 0.000 0.623 202 A CB -0.725 18.204 19.000 -0.119 0.000 0.826 202 A HN 0.323 nan 8.150 nan 0.000 0.444 203 I N 0.330 120.803 120.570 -0.162 0.000 2.208 203 I HA -0.232 3.918 4.170 -0.034 0.000 0.245 203 I C 2.402 178.408 176.117 -0.185 0.000 1.097 203 I CA 1.844 63.050 61.300 -0.157 0.000 1.363 203 I CB -0.390 37.479 38.000 -0.218 0.000 1.051 203 I HN 0.526 nan 8.210 nan 0.000 0.413 204 T N -2.914 111.460 114.554 -0.299 0.000 3.169 204 T HA 0.135 4.465 4.350 -0.034 0.000 0.250 204 T C 0.780 175.417 174.700 -0.105 0.000 1.111 204 T CA 0.336 62.285 62.100 -0.252 0.000 1.010 204 T CB -0.058 68.551 68.868 -0.431 0.000 0.984 204 T HN 0.241 nan 8.240 nan 0.000 0.537 205 S N 1.523 117.184 115.700 -0.066 0.000 3.783 205 S HA -0.126 4.324 4.470 -0.034 0.000 0.360 205 S C 0.489 175.129 174.600 0.065 0.000 1.006 205 S CA 0.406 58.613 58.200 0.011 0.000 1.115 205 S CB -1.445 61.772 63.200 0.028 0.000 0.893 205 S HN 0.707 nan 8.310 nan 0.000 0.475 206 Q N -0.757 119.036 119.800 -0.012 0.000 2.110 206 Q HA 0.344 4.664 4.340 -0.034 0.000 0.232 206 Q C 1.299 177.171 176.000 -0.215 0.000 0.810 206 Q CA -0.221 55.502 55.803 -0.132 0.000 1.083 206 Q CB 0.138 28.818 28.738 -0.097 0.000 1.193 206 Q HN 0.596 nan 8.270 nan 0.000 0.471 207 L N 0.361 121.550 121.223 -0.057 0.000 2.456 207 L HA -0.164 4.156 4.340 -0.034 0.000 0.224 207 L C 1.904 178.755 176.870 -0.032 0.000 1.148 207 L CA 1.197 56.012 54.840 -0.041 0.000 0.825 207 L CB -0.390 41.666 42.059 -0.005 0.000 0.937 207 L HN 0.415 nan 8.230 nan 0.000 0.450 208 H N -2.471 116.608 119.070 0.015 0.000 2.547 208 H HA -0.023 4.513 4.556 -0.034 0.000 0.272 208 H C 1.739 177.082 175.328 0.025 0.000 0.989 208 H CA 0.258 56.315 56.048 0.016 0.000 1.214 208 H CB -0.211 29.558 29.762 0.012 0.000 1.389 208 H HN 0.362 nan 8.280 nan 0.000 0.577 209 Q N 0.893 120.468 119.800 -0.374 0.000 2.425 209 Q HA 0.123 4.442 4.340 -0.034 0.000 0.204 209 Q C -0.002 175.972 176.000 -0.042 0.000 0.933 209 Q CA 0.095 55.794 55.803 -0.174 0.000 0.939 209 Q CB 0.862 29.476 28.738 -0.206 0.000 1.044 209 Q HN 0.334 nan 8.270 nan 0.000 0.513 210 V N 2.729 122.635 119.914 -0.013 0.000 2.583 210 V HA 0.053 4.153 4.120 -0.034 0.000 0.287 210 V C 0.375 176.471 176.094 0.003 0.000 1.051 210 V CA -0.620 61.695 62.300 0.026 0.000 1.010 210 V CB 1.234 33.093 31.823 0.060 0.000 0.988 210 V HN 0.174 nan 8.190 nan 0.000 0.478 211 N N 3.173 121.863 118.700 -0.017 0.000 2.448 211 N HA 0.108 4.828 4.740 -0.034 0.000 0.250 211 N C 1.015 176.540 175.510 0.024 0.000 1.136 211 N CA 0.289 53.341 53.050 0.003 0.000 0.953 211 N CB 1.122 39.602 38.487 -0.013 0.000 1.251 211 N HN 0.646 nan 8.380 nan 0.000 0.502 212 S N 2.187 117.903 115.700 0.027 0.000 2.387 212 S HA -0.075 4.375 4.470 -0.034 0.000 0.226 212 S C 0.955 175.589 174.600 0.055 0.000 1.026 212 S CA 0.694 58.897 58.200 0.004 0.000 0.972 212 S CB 0.154 63.327 63.200 -0.047 0.000 0.814 212 S HN 0.584 nan 8.310 nan 0.000 0.477 213 D N 1.184 121.673 120.400 0.148 0.000 2.123 213 D HA -0.012 4.607 4.640 -0.034 0.000 0.200 213 D C 1.910 178.457 176.300 0.412 0.000 0.976 213 D CA 0.533 54.764 54.000 0.385 0.000 0.831 213 D CB -0.396 40.594 40.800 0.316 0.000 0.974 213 D HN 0.204 nan 8.370 nan 0.000 0.469 214 L N 0.643 122.013 121.223 0.245 0.000 2.005 214 L HA -0.093 4.227 4.340 -0.034 0.000 0.207 214 L C 2.138 179.174 176.870 0.276 0.000 1.072 214 L CA 1.258 56.251 54.840 0.255 0.000 0.744 214 L CB -0.694 41.440 42.059 0.125 0.000 0.895 214 L HN -0.002 nan 8.230 nan 0.000 0.433 215 L N -0.118 121.191 121.223 0.144 0.000 2.046 215 L HA -0.020 4.300 4.340 -0.034 0.000 0.208 215 L C 2.316 179.322 176.870 0.227 0.000 1.077 215 L CA 2.130 57.034 54.840 0.106 0.000 0.747 215 L CB -1.513 40.548 42.059 0.003 0.000 0.896 215 L HN 0.313 nan 8.230 nan 0.000 0.432 216 G N -1.331 107.623 108.800 0.255 0.000 2.442 216 G HA2 -0.364 3.575 3.960 -0.034 0.000 0.219 216 G HA3 -0.364 3.575 3.960 -0.034 0.000 0.219 216 G C 1.316 176.568 174.900 0.586 0.000 1.141 216 G CA 0.787 46.085 45.100 0.330 0.000 0.763 216 G HN 0.619 nan 8.290 nan 0.000 0.554 217 W N 0.358 121.905 121.300 0.411 0.000 2.354 217 W HA -0.022 4.611 4.660 -0.045 0.000 0.315 217 W C 2.303 178.906 176.519 0.141 0.000 1.206 217 W CA 1.115 58.570 57.345 0.184 0.000 1.290 217 W CB -0.880 28.623 29.460 0.071 0.000 1.152 217 W HN 0.215 nan 8.180 nan 0.000 0.489 218 W N 0.884 122.059 121.300 -0.207 0.000 2.304 218 W HA -0.293 4.346 4.660 -0.034 0.000 0.315 218 W C 2.347 178.691 176.519 -0.293 0.000 1.233 218 W CA 3.140 60.232 57.345 -0.422 0.000 1.261 218 W CB -0.705 28.588 29.460 -0.279 0.000 1.150 218 W HN -0.126 nan 8.180 nan 0.000 0.494 219 L N 0.030 121.383 121.223 0.217 0.000 2.046 219 L HA -0.276 4.044 4.340 -0.034 0.000 0.208 219 L C 2.734 179.556 176.870 -0.080 0.000 1.077 219 L CA 1.652 56.554 54.840 0.105 0.000 0.747 219 L CB -1.393 40.760 42.059 0.156 0.000 0.896 219 L HN 0.313 nan 8.230 nan 0.000 0.432 220 C N -1.528 117.757 119.300 -0.027 0.000 2.468 220 C HA 0.024 4.464 4.460 -0.034 0.000 0.277 220 C C 2.236 177.123 174.990 -0.172 0.000 1.400 220 C CA -0.288 58.712 59.018 -0.030 0.000 1.770 220 C CB -0.651 27.170 27.740 0.134 0.000 1.905 220 C HN 0.425 nan 8.230 nan 0.000 0.519 221 E N 1.150 121.141 120.200 -0.348 0.000 2.472 221 E HA -0.076 4.254 4.350 -0.034 0.000 0.200 221 E C 2.006 178.337 176.600 -0.447 0.000 1.046 221 E CA 0.388 56.522 56.400 -0.444 0.000 0.871 221 E CB -0.391 28.884 29.700 -0.708 0.000 0.806 221 E HN 0.638 nan 8.360 nan 0.000 0.533 222 R N 0.672 120.907 120.500 -0.442 0.000 2.152 222 R HA -0.050 4.270 4.340 -0.034 0.000 0.232 222 R C 1.199 177.337 176.300 -0.269 0.000 1.117 222 R CA 0.353 56.223 56.100 -0.384 0.000 0.981 222 R CB -0.564 29.544 30.300 -0.321 0.000 0.870 222 R HN 0.320 nan 8.270 nan 0.000 0.451 223 Q N 1.058 120.729 119.800 -0.216 0.000 2.293 223 Q HA 0.203 4.523 4.340 -0.034 0.000 0.263 223 Q C -0.659 175.238 176.000 -0.171 0.000 1.002 223 Q CA -0.058 55.636 55.803 -0.182 0.000 0.910 223 Q CB 0.538 29.200 28.738 -0.126 0.000 1.185 223 Q HN 0.089 nan 8.270 nan 0.000 0.401 224 L N 5.579 126.692 121.223 -0.184 0.000 2.400 224 L HA 0.339 4.659 4.340 -0.034 0.000 0.264 224 L C -1.627 175.183 176.870 -0.100 0.000 1.061 224 L CA -2.229 52.526 54.840 -0.141 0.000 0.799 224 L CB 0.823 42.795 42.059 -0.146 0.000 1.240 224 L HN 0.606 nan 8.230 nan 0.000 0.461 225 P HA -0.141 nan 4.420 nan 0.000 0.220 225 P C 1.416 178.714 177.300 -0.003 0.000 1.148 225 P CA 1.019 64.102 63.100 -0.029 0.000 0.803 225 P CB 0.101 31.789 31.700 -0.019 0.000 0.782 226 S N -1.512 114.193 115.700 0.008 0.000 2.465 226 S HA -0.022 4.428 4.470 -0.034 0.000 0.241 226 S C 1.905 176.564 174.600 0.099 0.000 1.000 226 S CA 1.262 59.513 58.200 0.085 0.000 0.964 226 S CB -1.516 61.777 63.200 0.156 0.000 0.763 226 S HN 0.317 nan 8.310 nan 0.000 0.512 227 G N 0.356 109.139 108.800 -0.028 0.000 2.234 227 G HA2 -0.118 3.821 3.960 -0.034 0.000 0.235 227 G HA3 -0.118 3.821 3.960 -0.034 0.000 0.235 227 G C 0.449 175.196 174.900 -0.254 0.000 0.997 227 G CA -0.017 45.055 45.100 -0.046 0.000 0.623 227 G HN 1.164 nan 8.290 nan 0.000 0.514 228 G N -0.058 108.297 108.800 -0.741 0.000 2.569 228 G HA2 0.586 4.525 3.960 -0.034 0.000 0.249 228 G HA3 0.586 4.525 3.960 -0.034 0.000 0.249 228 G C 0.068 174.575 174.900 -0.654 0.000 1.216 228 G CA -0.288 43.919 45.100 -1.488 0.000 0.845 228 G HN 0.826 nan 8.290 nan 0.000 0.568 229 L N 1.197 122.140 121.223 -0.467 0.000 2.329 229 L HA 0.390 4.710 4.340 -0.034 0.000 0.279 229 L C -0.136 176.639 176.870 -0.158 0.000 1.014 229 L CA -1.311 53.379 54.840 -0.251 0.000 0.814 229 L CB 1.769 43.736 42.059 -0.154 0.000 1.257 229 L HN 0.683 nan 8.230 nan 0.000 0.424 230 N N 0.974 119.573 118.700 -0.169 0.000 2.478 230 N HA 0.308 5.028 4.740 -0.034 0.000 0.275 230 N C 0.654 176.015 175.510 -0.248 0.000 1.221 230 N CA -0.533 52.427 53.050 -0.150 0.000 0.979 230 N CB 1.185 39.564 38.487 -0.180 0.000 1.202 230 N HN 0.592 nan 8.380 nan 0.000 0.564 231 G N -1.670 106.780 108.800 -0.583 0.000 2.744 231 G HA2 0.122 4.062 3.960 -0.034 0.000 0.211 231 G HA3 0.122 4.062 3.960 -0.034 0.000 0.211 231 G C 0.170 174.795 174.900 -0.458 0.000 1.146 231 G CA -0.067 44.500 45.100 -0.888 0.000 0.787 231 G HN 0.873 nan 8.290 nan 0.000 0.534 232 R N -1.756 118.544 120.500 -0.333 0.000 2.741 232 R HA 0.362 4.681 4.340 -0.034 0.000 0.276 232 R C -3.555 172.604 176.300 -0.236 0.000 1.028 232 R CA -1.659 54.340 56.100 -0.169 0.000 0.865 232 R CB 0.034 30.394 30.300 0.100 0.000 1.268 232 R HN -0.230 nan 8.270 nan 0.000 0.475 233 P HA 0.084 nan 4.420 nan 0.000 0.267 233 P C -0.627 176.606 177.300 -0.112 0.000 1.200 233 P CA 0.468 63.442 63.100 -0.210 0.000 0.772 233 P CB 0.390 31.992 31.700 -0.164 0.000 0.855 234 E N -1.573 118.562 120.200 -0.108 0.000 3.916 234 E HA -0.189 4.141 4.350 -0.034 0.000 0.331 234 E C -0.196 176.375 176.600 -0.049 0.000 0.729 234 E CA 1.387 57.750 56.400 -0.062 0.000 1.222 234 E CB -1.271 28.411 29.700 -0.030 0.000 1.633 234 E HN 0.411 nan 8.360 nan 0.000 0.437 235 K N 0.004 120.361 120.400 -0.072 0.000 2.139 235 K HA 0.406 4.706 4.320 -0.034 0.000 0.243 235 K C 0.410 176.987 176.600 -0.038 0.000 0.983 235 K CA -1.128 55.134 56.287 -0.042 0.000 0.890 235 K CB 0.820 33.289 32.500 -0.051 0.000 1.090 235 K HN -0.090 nan 8.250 nan 0.000 0.445 236 L N 3.443 124.674 121.223 0.013 0.000 2.426 236 L HA 0.198 4.518 4.340 -0.034 0.000 0.271 236 L C -1.897 175.000 176.870 0.044 0.000 1.169 236 L CA -1.778 53.082 54.840 0.034 0.000 0.836 236 L CB -0.453 41.652 42.059 0.077 0.000 1.112 236 L HN 0.392 nan 8.230 nan 0.000 0.465 237 P HA 0.273 nan 4.420 nan 0.000 0.275 237 P C -1.300 176.085 177.300 0.141 0.000 1.228 237 P CA -0.237 62.837 63.100 -0.043 0.000 0.786 237 P CB 1.108 32.616 31.700 -0.320 0.000 0.927 238 D N -0.675 119.834 120.400 0.181 0.000 2.677 238 D HA 0.099 4.719 4.640 -0.034 0.000 0.298 238 D C 0.441 176.884 176.300 0.237 0.000 1.250 238 D CA -0.818 53.356 54.000 0.291 0.000 0.888 238 D CB 0.053 40.983 40.800 0.217 0.000 1.397 238 D HN -0.035 nan 8.370 nan 0.000 0.461 239 V N -0.301 119.753 119.914 0.235 0.000 2.626 239 V HA -0.163 3.937 4.120 -0.034 0.000 0.252 239 V C 2.314 178.380 176.094 -0.046 0.000 1.067 239 V CA 1.637 64.019 62.300 0.138 0.000 1.081 239 V CB -0.404 31.482 31.823 0.106 0.000 0.686 239 V HN 0.847 nan 8.190 nan 0.000 0.468 240 C N -0.172 119.053 119.300 -0.126 0.000 2.496 240 C HA -0.187 4.253 4.460 -0.034 0.000 0.281 240 C C 2.644 177.136 174.990 -0.829 0.000 1.250 240 C CA 1.020 59.684 59.018 -0.590 0.000 1.717 240 C CB -0.943 26.403 27.740 -0.657 0.000 2.082 240 C HN 0.612 nan 8.230 nan 0.000 0.472 241 Y N 1.863 122.011 120.300 -0.254 0.000 2.256 241 Y HA -0.130 4.401 4.550 -0.031 0.000 0.288 241 Y C 2.942 178.758 175.900 -0.141 0.000 1.155 241 Y CA 1.779 59.816 58.100 -0.104 0.000 1.203 241 Y CB -1.056 37.408 38.460 0.007 0.000 0.980 241 Y HN 0.352 nan 8.280 nan 0.000 0.530 242 S N -0.611 115.072 115.700 -0.029 0.000 2.368 242 S HA -0.221 4.228 4.470 -0.034 0.000 0.225 242 S C 1.833 176.379 174.600 -0.091 0.000 1.030 242 S CA 1.209 59.382 58.200 -0.045 0.000 0.999 242 S CB -0.658 62.544 63.200 0.004 0.000 0.844 242 S HN 0.743 nan 8.310 nan 0.000 0.459 243 W N 1.026 122.072 121.300 -0.424 0.000 2.378 243 W HA -0.163 4.478 4.660 -0.031 0.000 0.313 243 W C 1.522 177.783 176.519 -0.430 0.000 1.197 243 W CA 0.939 57.947 57.345 -0.563 0.000 1.304 243 W CB -0.419 28.396 29.460 -1.076 0.000 1.148 243 W HN 0.335 nan 8.180 nan 0.000 0.494 244 W N 0.848 121.702 121.300 -0.744 0.000 2.318 244 W HA -0.193 4.446 4.660 -0.036 0.000 0.313 244 W C 2.379 178.658 176.519 -0.400 0.000 1.221 244 W CA 1.403 58.291 57.345 -0.762 0.000 1.266 244 W CB -1.534 27.672 29.460 -0.423 0.000 1.150 244 W HN -0.209 nan 8.180 nan 0.000 0.496 245 V N 0.099 120.003 119.914 -0.017 0.000 2.358 245 V HA -0.261 3.839 4.120 -0.034 0.000 0.246 245 V C 2.192 178.227 176.094 -0.099 0.000 1.047 245 V CA 1.625 63.917 62.300 -0.013 0.000 1.035 245 V CB -1.170 30.655 31.823 0.003 0.000 0.658 245 V HN 0.038 nan 8.190 nan 0.000 0.452 246 L N 0.534 121.649 121.223 -0.181 0.000 2.044 246 L HA 0.038 4.357 4.340 -0.034 0.000 0.205 246 L C 2.459 179.176 176.870 -0.255 0.000 1.075 246 L CA 2.198 56.933 54.840 -0.176 0.000 0.747 246 L CB -0.894 41.077 42.059 -0.147 0.000 0.903 246 L HN 0.209 nan 8.230 nan 0.000 0.435 247 A N -1.403 121.109 122.820 -0.513 0.000 1.877 247 A HA -0.198 4.102 4.320 -0.034 0.000 0.216 247 A C 2.381 179.808 177.584 -0.263 0.000 1.186 247 A CA 2.036 53.735 52.037 -0.563 0.000 0.620 247 A CB -1.041 17.297 19.000 -1.104 0.000 0.822 247 A HN 0.500 nan 8.150 nan 0.000 0.443 248 S N -0.032 115.569 115.700 -0.165 0.000 2.359 248 S HA -0.176 4.273 4.470 -0.034 0.000 0.223 248 S C 1.867 176.406 174.600 -0.102 0.000 1.039 248 S CA 1.649 59.785 58.200 -0.105 0.000 1.042 248 S CB -0.585 62.595 63.200 -0.033 0.000 0.915 248 S HN 0.493 nan 8.310 nan 0.000 0.439 249 L N 1.046 122.214 121.223 -0.093 0.000 2.013 249 L HA -0.219 4.101 4.340 -0.034 0.000 0.212 249 L C 2.546 179.346 176.870 -0.116 0.000 1.073 249 L CA 1.602 56.381 54.840 -0.101 0.000 0.753 249 L CB -0.477 41.532 42.059 -0.083 0.000 0.890 249 L HN 0.256 nan 8.230 nan 0.000 0.432 250 K N 0.928 121.267 120.400 -0.103 0.000 2.032 250 K HA -0.183 4.116 4.320 -0.034 0.000 0.209 250 K C 1.855 178.409 176.600 -0.077 0.000 1.048 250 K CA 1.631 57.873 56.287 -0.075 0.000 0.927 250 K CB -0.364 32.099 32.500 -0.062 0.000 0.712 250 K HN 0.200 nan 8.250 nan 0.000 0.441 251 I N 1.192 121.703 120.570 -0.098 0.000 2.194 251 I HA -0.260 3.890 4.170 -0.034 0.000 0.246 251 I C 2.002 178.069 176.117 -0.083 0.000 1.093 251 I CA 1.627 62.870 61.300 -0.095 0.000 1.355 251 I CB -0.417 37.499 38.000 -0.140 0.000 1.046 251 I HN 0.321 nan 8.210 nan 0.000 0.413 252 I N -1.803 118.709 120.570 -0.096 0.000 3.812 252 I HA 0.388 4.537 4.170 -0.034 0.000 0.320 252 I C 1.230 177.270 176.117 -0.127 0.000 1.276 252 I CA 0.457 61.699 61.300 -0.097 0.000 1.164 252 I CB -0.153 37.793 38.000 -0.091 0.000 1.009 252 I HN 0.241 nan 8.210 nan 0.000 0.431 253 G N 2.526 111.256 108.800 -0.117 0.000 2.160 253 G HA2 -0.230 3.710 3.960 -0.034 0.000 0.244 253 G HA3 -0.230 3.710 3.960 -0.034 0.000 0.244 253 G C 0.441 175.238 174.900 -0.171 0.000 1.022 253 G CA -0.036 44.999 45.100 -0.109 0.000 0.741 253 G HN 0.470 nan 8.290 nan 0.000 0.508 254 R N -0.929 119.407 120.500 -0.274 0.000 2.590 254 R HA 0.260 4.579 4.340 -0.034 0.000 0.410 254 R C 1.844 177.907 176.300 -0.395 0.000 1.010 254 R CA 0.053 55.778 56.100 -0.624 0.000 1.155 254 R CB -0.361 29.333 30.300 -1.010 0.000 1.455 254 R HN 0.427 nan 8.270 nan 0.000 0.567 255 L N 2.540 123.701 121.223 -0.104 0.000 2.089 255 L HA -0.216 4.104 4.340 -0.034 0.000 0.213 255 L C 2.287 179.194 176.870 0.063 0.000 1.079 255 L CA 2.063 56.897 54.840 -0.010 0.000 0.758 255 L CB -0.433 41.644 42.059 0.028 0.000 0.891 255 L HN 0.341 nan 8.230 nan 0.000 0.433 256 H N -3.686 115.391 119.070 0.011 0.000 2.545 256 H HA -0.172 4.365 4.556 -0.030 0.000 0.282 256 H C 1.317 176.812 175.328 0.279 0.000 1.020 256 H CA 0.841 56.957 56.048 0.113 0.000 1.243 256 H CB -1.059 28.769 29.762 0.111 0.000 1.377 256 H HN 0.447 nan 8.280 nan 0.000 0.581 257 W N 1.029 122.091 121.300 -0.397 0.000 2.848 257 W HA 0.216 4.876 4.660 0.000 0.000 0.241 257 W C 0.257 176.717 176.519 -0.098 0.000 1.289 257 W CA -0.532 56.667 57.345 -0.243 0.000 1.396 257 W CB -0.538 28.787 29.460 -0.225 0.000 1.138 257 W HN 0.097 nan 8.180 nan 0.000 0.677 258 I N 0.341 120.990 120.570 0.131 0.000 2.607 258 I HA 0.065 4.215 4.170 -0.034 0.000 0.305 258 I C 0.228 176.384 176.117 0.066 0.000 0.995 258 I CA -1.024 60.316 61.300 0.068 0.000 1.148 258 I CB 1.240 39.262 38.000 0.036 0.000 1.323 258 I HN -0.327 nan 8.210 nan 0.000 0.461 259 D N 4.923 125.345 120.400 0.038 0.000 2.383 259 D HA 0.080 4.700 4.640 -0.034 0.000 0.245 259 D C 1.067 177.392 176.300 0.043 0.000 1.263 259 D CA 0.044 54.068 54.000 0.039 0.000 0.936 259 D CB 0.602 41.415 40.800 0.022 0.000 1.053 259 D HN 0.350 nan 8.370 nan 0.000 0.507 260 R N 2.228 122.762 120.500 0.057 0.000 2.081 260 R HA -0.130 4.189 4.340 -0.034 0.000 0.235 260 R C 1.990 178.326 176.300 0.059 0.000 1.131 260 R CA 1.249 57.385 56.100 0.059 0.000 0.960 260 R CB -0.042 30.299 30.300 0.067 0.000 0.856 260 R HN 0.559 nan 8.270 nan 0.000 0.436 261 E N 0.883 121.116 120.200 0.056 0.000 2.031 261 E HA -0.230 4.100 4.350 -0.034 0.000 0.193 261 E C 1.440 178.078 176.600 0.062 0.000 0.994 261 E CA 1.423 57.856 56.400 0.056 0.000 0.800 261 E CB 0.093 29.822 29.700 0.048 0.000 0.752 261 E HN 0.200 nan 8.360 nan 0.000 0.447 262 K N 0.036 120.470 120.400 0.056 0.000 2.097 262 K HA -0.155 4.145 4.320 -0.034 0.000 0.206 262 K C 2.249 178.907 176.600 0.095 0.000 1.049 262 K CA 1.020 57.347 56.287 0.065 0.000 0.933 262 K CB -0.157 32.368 32.500 0.040 0.000 0.717 262 K HN 0.169 nan 8.250 nan 0.000 0.442 263 L N 1.420 122.687 121.223 0.074 0.000 2.072 263 L HA -0.096 4.223 4.340 -0.034 0.000 0.205 263 L C 2.377 179.336 176.870 0.148 0.000 1.079 263 L CA 1.483 56.378 54.840 0.092 0.000 0.752 263 L CB -0.400 41.683 42.059 0.039 0.000 0.906 263 L HN 0.013 nan 8.230 nan 0.000 0.436 264 R N -0.890 119.676 120.500 0.110 0.000 2.096 264 R HA -0.175 4.145 4.340 -0.034 0.000 0.240 264 R C 2.131 178.505 176.300 0.123 0.000 1.139 264 R CA 1.971 58.136 56.100 0.107 0.000 0.952 264 R CB -0.281 30.069 30.300 0.083 0.000 0.854 264 R HN 0.463 nan 8.270 nan 0.000 0.436 265 S N 0.141 115.913 115.700 0.119 0.000 2.402 265 S HA -0.119 4.331 4.470 -0.034 0.000 0.229 265 S C 1.381 176.052 174.600 0.118 0.000 1.021 265 S CA 1.058 59.319 58.200 0.102 0.000 0.974 265 S CB -0.354 62.898 63.200 0.085 0.000 0.800 265 S HN 0.387 nan 8.310 nan 0.000 0.484 266 F N 2.395 122.364 119.950 0.033 0.000 2.102 266 F HA -0.097 4.413 4.527 -0.029 0.000 0.298 266 F C 1.853 177.684 175.800 0.051 0.000 1.105 266 F CA 1.306 59.325 58.000 0.031 0.000 1.239 266 F CB -0.330 38.681 39.000 0.019 0.000 0.991 266 F HN 0.099 nan 8.300 nan 0.000 0.474 267 I N 0.003 120.694 120.570 0.202 0.000 2.179 267 I HA -0.327 3.823 4.170 -0.034 0.000 0.242 267 I C 2.359 178.569 176.117 0.156 0.000 1.088 267 I CA 1.301 62.689 61.300 0.147 0.000 1.357 267 I CB -0.600 37.483 38.000 0.139 0.000 1.051 267 I HN 0.184 nan 8.210 nan 0.000 0.409 268 L N 0.619 121.926 121.223 0.139 0.000 2.079 268 L HA -0.201 4.119 4.340 -0.034 0.000 0.210 268 L C 2.719 179.583 176.870 -0.010 0.000 1.081 268 L CA 1.203 56.112 54.840 0.114 0.000 0.752 268 L CB -0.699 41.412 42.059 0.087 0.000 0.896 268 L HN 0.249 nan 8.230 nan 0.000 0.433 269 A N -1.347 121.426 122.820 -0.079 0.000 2.178 269 A HA -0.182 4.118 4.320 -0.034 0.000 0.218 269 A C 2.191 179.656 177.584 -0.198 0.000 1.157 269 A CA 1.401 53.347 52.037 -0.152 0.000 0.689 269 A CB -0.888 17.994 19.000 -0.195 0.000 0.787 269 A HN 0.575 nan 8.150 nan 0.000 0.465 270 C N -0.413 118.783 119.300 -0.174 0.000 2.594 270 C HA 0.122 4.561 4.460 -0.034 0.000 0.265 270 C C 1.140 176.053 174.990 -0.128 0.000 1.351 270 C CA -0.550 58.389 59.018 -0.132 0.000 1.744 270 C CB -1.288 26.420 27.740 -0.054 0.000 1.890 270 C HN 0.601 nan 8.230 nan 0.000 0.551 271 Q N 1.797 121.450 119.800 -0.246 0.000 2.361 271 Q HA 0.060 4.380 4.340 -0.034 0.000 0.276 271 Q C -0.223 175.625 176.000 -0.252 0.000 1.022 271 Q CA 0.577 56.118 55.803 -0.438 0.000 0.898 271 Q CB 0.414 28.904 28.738 -0.414 0.000 1.246 271 Q HN 0.332 nan 8.270 nan 0.000 0.410 272 D N 2.141 122.394 120.400 -0.246 0.000 2.396 272 D HA 0.012 4.632 4.640 -0.034 0.000 0.225 272 D C 0.341 176.527 176.300 -0.190 0.000 1.121 272 D CA -0.091 53.794 54.000 -0.191 0.000 0.853 272 D CB 0.813 41.499 40.800 -0.191 0.000 1.043 272 D HN 0.608 nan 8.370 nan 0.000 0.500 273 E N 1.732 121.837 120.200 -0.158 0.000 2.347 273 E HA -0.106 4.224 4.350 -0.034 0.000 0.196 273 E C 1.373 177.896 176.600 -0.128 0.000 1.008 273 E CA 0.791 57.100 56.400 -0.152 0.000 0.852 273 E CB 0.058 29.688 29.700 -0.117 0.000 0.783 273 E HN 0.513 nan 8.360 nan 0.000 0.505 274 E N 1.908 122.044 120.200 -0.108 0.000 2.065 274 E HA -0.083 4.247 4.350 -0.034 0.000 0.191 274 E C 2.116 178.670 176.600 -0.077 0.000 0.960 274 E CA 1.326 57.678 56.400 -0.080 0.000 0.824 274 E CB -1.008 28.656 29.700 -0.061 0.000 0.793 274 E HN 0.395 nan 8.360 nan 0.000 0.459 275 T N -3.506 110.994 114.554 -0.090 0.000 3.054 275 T HA 0.418 4.748 4.350 -0.034 0.000 0.259 275 T C 1.530 176.173 174.700 -0.095 0.000 1.092 275 T CA 1.303 63.364 62.100 -0.066 0.000 1.121 275 T CB -0.170 68.659 68.868 -0.066 0.000 0.912 275 T HN 1.648 nan 8.240 nan 0.000 0.489 276 G N 0.392 109.085 108.800 -0.177 0.000 2.725 276 G HA2 0.357 4.297 3.960 -0.034 0.000 0.220 276 G HA3 0.357 4.297 3.960 -0.034 0.000 0.220 276 G C 0.317 175.019 174.900 -0.330 0.000 1.357 276 G CA -0.276 44.705 45.100 -0.199 0.000 0.866 276 G HN 2.000 nan 8.290 nan 0.000 0.548 277 G N -2.409 106.370 108.800 -0.034 0.000 2.846 277 G HA2 0.292 4.231 3.960 -0.034 0.000 0.660 277 G HA3 0.292 4.231 3.960 -0.034 0.000 0.660 277 G C -0.338 174.398 174.900 -0.273 0.000 1.464 277 G CA 0.296 45.247 45.100 -0.249 0.000 0.891 277 G HN 1.719 nan 8.290 nan 0.000 0.552 278 F N 0.530 120.346 119.950 -0.222 0.000 2.492 278 F HA 0.756 5.262 4.527 -0.034 0.000 0.327 278 F C 0.960 176.677 175.800 -0.137 0.000 1.079 278 F CA 0.289 58.176 58.000 -0.188 0.000 0.967 278 F CB 2.105 40.976 39.000 -0.214 0.000 1.169 278 F HN 0.892 nan 8.300 nan 0.000 0.472 279 A N 1.366 124.206 122.820 0.034 0.000 2.282 279 A HA 0.387 4.687 4.320 -0.034 0.000 0.324 279 A C 0.747 178.212 177.584 -0.199 0.000 1.119 279 A CA -0.382 51.598 52.037 -0.096 0.000 0.880 279 A CB 0.565 19.490 19.000 -0.125 0.000 1.294 279 A HN 0.768 nan 8.150 nan 0.000 0.493 280 D N -0.068 120.039 120.400 -0.489 0.000 2.156 280 D HA -0.152 4.468 4.640 -0.034 0.000 0.190 280 D C 0.751 176.965 176.300 -0.142 0.000 0.998 280 D CA 2.014 55.699 54.000 -0.524 0.000 0.842 280 D CB 0.073 40.628 40.800 -0.408 0.000 0.974 280 D HN 0.639 nan 8.370 nan 0.000 0.447 281 R N -1.333 119.101 120.500 -0.109 0.000 2.888 281 R HA 0.593 4.913 4.340 -0.034 0.000 0.264 281 R C -2.697 173.509 176.300 -0.157 0.000 1.045 281 R CA -2.038 54.008 56.100 -0.091 0.000 0.962 281 R CB 0.385 30.706 30.300 0.035 0.000 1.210 281 R HN -0.167 nan 8.270 nan 0.000 0.479 282 P HA -0.049 nan 4.420 nan 0.000 0.261 282 P C 0.651 177.882 177.300 -0.116 0.000 1.173 282 P CA 1.589 64.575 63.100 -0.190 0.000 0.760 282 P CB 0.321 31.905 31.700 -0.193 0.000 0.783 283 G N 1.840 110.575 108.800 -0.109 0.000 2.196 283 G HA2 -0.260 3.680 3.960 -0.034 0.000 0.268 283 G HA3 -0.260 3.680 3.960 -0.034 0.000 0.268 283 G C 0.283 175.142 174.900 -0.068 0.000 0.975 283 G CA 0.213 45.264 45.100 -0.082 0.000 0.648 283 G HN 0.486 nan 8.290 nan 0.000 0.538 284 D N -0.509 119.845 120.400 -0.075 0.000 2.414 284 D HA 0.452 5.071 4.640 -0.034 0.000 0.251 284 D C 1.064 177.325 176.300 -0.064 0.000 1.252 284 D CA -0.445 53.519 54.000 -0.061 0.000 0.999 284 D CB 0.252 41.011 40.800 -0.068 0.000 1.093 284 D HN 0.090 nan 8.370 nan 0.000 0.515 285 M N 1.452 121.028 119.600 -0.040 0.000 2.162 285 M HA 0.132 4.592 4.480 -0.034 0.000 0.356 285 M C -0.573 175.711 176.300 -0.028 0.000 1.303 285 M CA -0.425 54.861 55.300 -0.022 0.000 1.116 285 M CB 1.050 33.664 32.600 0.024 0.000 1.632 285 M HN 0.050 nan 8.290 nan 0.000 0.469 286 V N 5.202 125.084 119.914 -0.053 0.000 3.139 286 V HA -0.004 4.096 4.120 -0.034 0.000 0.307 286 V C -0.247 175.882 176.094 0.059 0.000 1.095 286 V CA 0.753 63.005 62.300 -0.081 0.000 1.160 286 V CB 1.355 33.003 31.823 -0.291 0.000 1.003 286 V HN 1.053 nan 8.190 nan 0.000 0.489 287 D N 1.781 122.257 120.400 0.127 0.000 2.653 287 D HA 0.364 4.984 4.640 -0.034 0.000 0.258 287 D C -2.666 173.736 176.300 0.171 0.000 1.252 287 D CA -1.194 52.941 54.000 0.225 0.000 0.777 287 D CB 1.505 42.443 40.800 0.229 0.000 1.339 287 D HN 0.150 nan 8.370 nan 0.000 0.422 288 P HA 0.018 nan 4.420 nan 0.000 0.222 288 P C 0.884 178.063 177.300 -0.201 0.000 1.147 288 P CA 0.500 63.549 63.100 -0.084 0.000 0.790 288 P CB 0.005 31.520 31.700 -0.309 0.000 0.780 289 F N 0.202 119.827 119.950 -0.542 0.000 2.051 289 F HA -0.220 4.286 4.527 -0.034 0.000 0.296 289 F C 1.997 177.094 175.800 -1.172 0.000 1.122 289 F CA 1.746 58.965 58.000 -1.302 0.000 1.201 289 F CB -0.437 37.707 39.000 -1.427 0.000 0.978 289 F HN -0.016 nan 8.300 nan 0.000 0.472 290 H N -1.195 117.586 119.070 -0.482 0.000 2.547 290 H HA -0.012 4.523 4.556 -0.034 0.000 0.272 290 H C 2.011 177.120 175.328 -0.365 0.000 0.989 290 H CA 1.401 57.191 56.048 -0.430 0.000 1.214 290 H CB -0.360 29.308 29.762 -0.157 0.000 1.389 290 H HN 0.216 nan 8.280 nan 0.000 0.577 291 T N 0.779 115.227 114.554 -0.176 0.000 2.770 291 T HA -0.105 4.225 4.350 -0.034 0.000 0.263 291 T C 1.999 176.483 174.700 -0.360 0.000 1.039 291 T CA 0.908 62.961 62.100 -0.078 0.000 1.142 291 T CB -0.236 68.701 68.868 0.116 0.000 0.868 291 T HN 0.149 nan 8.240 nan 0.000 0.435 292 L N 0.720 121.661 121.223 -0.470 0.000 2.017 292 L HA 0.014 4.334 4.340 -0.034 0.000 0.208 292 L C 1.879 178.434 176.870 -0.525 0.000 1.073 292 L CA 1.863 56.397 54.840 -0.510 0.000 0.745 292 L CB -0.962 40.715 42.059 -0.636 0.000 0.894 292 L HN 0.122 nan 8.230 nan 0.000 0.432 293 F N 0.179 119.609 119.950 -0.867 0.000 2.325 293 F HA 0.109 4.616 4.527 -0.032 0.000 0.299 293 F C 2.468 177.856 175.800 -0.687 0.000 1.090 293 F CA 0.561 58.007 58.000 -0.923 0.000 1.392 293 F CB -1.768 36.639 39.000 -0.988 0.000 1.053 293 F HN 0.215 nan 8.300 nan 0.000 0.521 294 G N 0.632 109.058 108.800 -0.624 0.000 2.414 294 G HA2 -0.176 3.764 3.960 -0.034 0.000 0.215 294 G HA3 -0.176 3.764 3.960 -0.034 0.000 0.215 294 G C 1.770 176.158 174.900 -0.853 0.000 1.188 294 G CA 0.571 45.083 45.100 -0.979 0.000 0.783 294 G HN 0.150 nan 8.290 nan 0.000 0.537 295 I N 1.855 121.941 120.570 -0.808 0.000 2.202 295 I HA -0.105 4.045 4.170 -0.034 0.000 0.242 295 I C 3.303 179.239 176.117 -0.300 0.000 1.091 295 I CA 1.274 62.325 61.300 -0.414 0.000 1.368 295 I CB -1.311 36.522 38.000 -0.277 0.000 1.058 295 I HN 0.261 nan 8.210 nan 0.000 0.410 296 A N 1.074 123.645 122.820 -0.415 0.000 1.908 296 A HA -0.139 4.161 4.320 -0.034 0.000 0.218 296 A C 2.503 179.978 177.584 -0.182 0.000 1.181 296 A CA 1.997 53.746 52.037 -0.480 0.000 0.627 296 A CB -1.383 16.918 19.000 -1.164 0.000 0.818 296 A HN 0.440 nan 8.150 nan 0.000 0.445 297 G N -0.352 108.391 108.800 -0.095 0.000 2.422 297 G HA2 -0.153 3.787 3.960 -0.034 0.000 0.218 297 G HA3 -0.153 3.787 3.960 -0.034 0.000 0.218 297 G C 1.532 176.475 174.900 0.071 0.000 1.146 297 G CA 1.076 46.266 45.100 0.149 0.000 0.769 297 G HN 0.449 nan 8.290 nan 0.000 0.547 298 L N 0.371 121.582 121.223 -0.020 0.000 2.156 298 L HA 0.015 4.334 4.340 -0.034 0.000 0.208 298 L C 3.062 179.953 176.870 0.036 0.000 1.095 298 L CA 0.977 55.824 54.840 0.012 0.000 0.770 298 L CB -0.303 41.755 42.059 -0.001 0.000 0.914 298 L HN 0.328 nan 8.230 nan 0.000 0.439 299 S N 0.289 116.003 115.700 0.022 0.000 2.345 299 S HA -0.137 4.313 4.470 -0.034 0.000 0.220 299 S C 2.030 176.681 174.600 0.085 0.000 1.031 299 S CA 1.059 59.286 58.200 0.046 0.000 0.996 299 S CB -0.179 63.037 63.200 0.027 0.000 0.882 299 S HN 0.298 nan 8.310 nan 0.000 0.445 300 L N 0.988 122.293 121.223 0.137 0.000 2.127 300 L HA -0.106 4.214 4.340 -0.034 0.000 0.211 300 L C 2.162 179.090 176.870 0.097 0.000 1.089 300 L CA 1.185 56.114 54.840 0.148 0.000 0.757 300 L CB -0.439 41.754 42.059 0.222 0.000 0.899 300 L HN 0.403 nan 8.230 nan 0.000 0.434 301 L N -0.797 120.478 121.223 0.086 0.000 2.376 301 L HA 0.018 4.338 4.340 -0.034 0.000 0.219 301 L C 1.102 178.009 176.870 0.062 0.000 1.133 301 L CA 0.721 55.603 54.840 0.070 0.000 0.816 301 L CB -0.342 41.757 42.059 0.067 0.000 0.933 301 L HN 0.488 nan 8.230 nan 0.000 0.449 302 G N 0.598 109.435 108.800 0.061 0.000 2.337 302 G HA2 -0.167 3.773 3.960 -0.034 0.000 0.134 302 G HA3 -0.167 3.773 3.960 -0.034 0.000 0.134 302 G C -0.351 174.579 174.900 0.050 0.000 1.052 302 G CA -0.668 44.465 45.100 0.054 0.000 0.737 302 G HN 0.143 nan 8.290 nan 0.000 0.485 303 E N 0.484 120.715 120.200 0.051 0.000 2.152 303 E HA 0.607 4.936 4.350 -0.034 0.000 0.285 303 E C 1.310 177.937 176.600 0.046 0.000 1.043 303 E CA 0.734 57.164 56.400 0.050 0.000 0.839 303 E CB 0.651 30.383 29.700 0.053 0.000 1.069 303 E HN 0.629 nan 8.360 nan 0.000 0.399 304 E N 4.059 124.286 120.200 0.044 0.000 2.358 304 E HA -0.141 4.188 4.350 -0.034 0.000 0.195 304 E C 1.235 177.859 176.600 0.041 0.000 1.010 304 E CA 1.035 57.459 56.400 0.040 0.000 0.856 304 E CB -0.532 29.190 29.700 0.036 0.000 0.795 304 E HN 0.709 nan 8.360 nan 0.000 0.504 305 Q N -0.766 119.061 119.800 0.045 0.000 2.436 305 Q HA 0.161 4.481 4.340 -0.034 0.000 0.209 305 Q C 0.389 176.418 176.000 0.049 0.000 0.965 305 Q CA 0.337 56.169 55.803 0.048 0.000 0.910 305 Q CB 0.099 28.870 28.738 0.054 0.000 0.980 305 Q HN 0.539 nan 8.270 nan 0.000 0.491 306 I N 1.238 121.835 120.570 0.045 0.000 2.441 306 I HA 0.179 4.329 4.170 -0.034 0.000 0.295 306 I C -0.056 176.081 176.117 0.034 0.000 0.994 306 I CA -0.847 60.475 61.300 0.036 0.000 1.144 306 I CB 1.577 39.593 38.000 0.026 0.000 1.314 306 I HN -0.171 nan 8.210 nan 0.000 0.445 307 K N 5.534 125.952 120.400 0.031 0.000 2.494 307 K HA 0.100 4.399 4.320 -0.034 0.000 0.273 307 K C -2.327 174.297 176.600 0.040 0.000 0.970 307 K CA -1.117 55.191 56.287 0.035 0.000 0.963 307 K CB -0.139 32.381 32.500 0.033 0.000 0.913 307 K HN 0.252 nan 8.250 nan 0.000 0.502 308 P HA -0.011 nan 4.420 nan 0.000 0.268 308 P C -0.864 176.484 177.300 0.081 0.000 1.204 308 P CA -0.161 62.978 63.100 0.066 0.000 0.768 308 P CB 0.731 32.469 31.700 0.064 0.000 0.842 309 V N 3.195 123.174 119.914 0.108 0.000 2.513 309 V HA 0.352 4.452 4.120 -0.034 0.000 0.299 309 V C 0.050 176.280 176.094 0.227 0.000 1.035 309 V CA -0.592 61.794 62.300 0.144 0.000 0.889 309 V CB 1.699 33.580 31.823 0.096 0.000 0.988 309 V HN 0.595 nan 8.190 nan 0.000 0.440 310 S N 8.374 124.230 115.700 0.259 0.000 2.510 310 S HA 0.334 4.783 4.470 -0.034 0.000 0.279 310 S C -1.176 173.679 174.600 0.425 0.000 1.284 310 S CA -0.711 57.675 58.200 0.310 0.000 1.059 310 S CB 1.158 64.574 63.200 0.359 0.000 0.901 310 S HN 0.785 nan 8.310 nan 0.000 0.491 311 P HA -0.018 nan 4.420 nan 0.000 0.233 311 P C 1.275 178.643 177.300 0.114 0.000 1.167 311 P CA 0.433 63.670 63.100 0.228 0.000 0.770 311 P CB 0.092 31.792 31.700 -0.000 0.000 0.837 312 V N -1.042 118.920 119.914 0.080 0.000 2.300 312 V HA -0.073 4.027 4.120 -0.034 0.000 0.241 312 V C 2.184 178.249 176.094 -0.049 0.000 1.034 312 V CA 1.664 63.873 62.300 -0.152 0.000 1.021 312 V CB -1.209 30.475 31.823 -0.232 0.000 0.662 312 V HN -0.073 nan 8.190 nan 0.000 0.458 313 F N -1.065 119.064 119.950 0.299 0.000 2.754 313 F HA 0.276 4.784 4.527 -0.033 0.000 0.297 313 F C 1.416 177.497 175.800 0.468 0.000 1.122 313 F CA 0.357 58.577 58.000 0.366 0.000 1.400 313 F CB -0.244 38.889 39.000 0.223 0.000 1.117 313 F HN 0.221 nan 8.300 nan 0.000 0.587 314 C N 2.274 121.969 119.300 0.658 0.000 4.067 314 C HA -0.207 4.233 4.460 -0.034 0.000 0.305 314 C C -0.221 175.033 174.990 0.440 0.000 1.305 314 C CA -0.137 59.225 59.018 0.574 0.000 2.111 314 C CB -2.422 25.733 27.740 0.692 0.000 1.339 314 C HN 0.449 nan 8.230 nan 0.000 0.668 315 M N 1.119 120.931 119.600 0.354 0.000 2.520 315 M HA 0.459 4.919 4.480 -0.034 0.000 0.283 315 M C -2.536 173.862 176.300 0.164 0.000 1.237 315 M CA -1.634 53.814 55.300 0.248 0.000 0.885 315 M CB 2.058 34.810 32.600 0.253 0.000 1.727 315 M HN -0.110 nan 8.290 nan 0.000 0.468 316 P HA -0.033 nan 4.420 nan 0.000 0.261 316 P C 0.126 177.474 177.300 0.079 0.000 1.183 316 P CA 0.352 63.494 63.100 0.071 0.000 0.761 316 P CB 0.378 32.103 31.700 0.042 0.000 0.785 317 E N 3.645 123.899 120.200 0.090 0.000 2.164 317 E HA -0.282 4.048 4.350 -0.034 0.000 0.206 317 E C 1.585 178.214 176.600 0.048 0.000 1.032 317 E CA 2.003 58.451 56.400 0.080 0.000 0.832 317 E CB -0.228 29.520 29.700 0.079 0.000 0.742 317 E HN 0.718 nan 8.360 nan 0.000 0.460 318 E N 0.419 120.644 120.200 0.041 0.000 2.204 318 E HA -0.105 4.225 4.350 -0.034 0.000 0.194 318 E C 2.118 178.728 176.600 0.018 0.000 0.989 318 E CA 1.178 57.595 56.400 0.029 0.000 0.824 318 E CB -0.265 29.453 29.700 0.031 0.000 0.756 318 E HN 0.029 nan 8.360 nan 0.000 0.477 319 V N 1.520 121.444 119.914 0.016 0.000 2.343 319 V HA -0.239 3.861 4.120 -0.034 0.000 0.247 319 V C 2.416 178.491 176.094 -0.033 0.000 1.051 319 V CA 1.600 63.898 62.300 -0.003 0.000 1.036 319 V CB -0.429 31.394 31.823 -0.001 0.000 0.654 319 V HN 0.320 nan 8.190 nan 0.000 0.451 320 L N -0.628 120.573 121.223 -0.038 0.000 2.109 320 L HA -0.164 4.156 4.340 -0.034 0.000 0.207 320 L C 2.609 179.450 176.870 -0.048 0.000 1.086 320 L CA 1.440 56.228 54.840 -0.087 0.000 0.760 320 L CB -0.624 41.393 42.059 -0.071 0.000 0.910 320 L HN 0.361 nan 8.230 nan 0.000 0.437 321 Q N 0.453 120.247 119.800 -0.010 0.000 2.096 321 Q HA -0.274 4.046 4.340 -0.034 0.000 0.204 321 Q C 2.444 178.439 176.000 -0.007 0.000 0.982 321 Q CA 1.617 57.419 55.803 -0.000 0.000 0.850 321 Q CB -0.050 28.696 28.738 0.013 0.000 0.901 321 Q HN 0.313 nan 8.270 nan 0.000 0.422 322 R N 0.308 120.803 120.500 -0.008 0.000 2.091 322 R HA -0.134 4.186 4.340 -0.034 0.000 0.238 322 R C 1.955 178.246 176.300 -0.015 0.000 1.136 322 R CA 1.814 57.911 56.100 -0.006 0.000 0.959 322 R CB -0.206 30.094 30.300 -0.000 0.000 0.856 322 R HN 0.362 nan 8.270 nan 0.000 0.437 323 V N -1.831 118.062 119.914 -0.036 0.000 3.649 323 V HA 0.165 4.265 4.120 -0.034 0.000 0.275 323 V C 0.058 176.125 176.094 -0.046 0.000 1.281 323 V CA 0.309 62.581 62.300 -0.046 0.000 1.143 323 V CB -0.450 31.325 31.823 -0.080 0.000 0.892 323 V HN 0.351 nan 8.190 nan 0.000 0.441 324 N N -0.434 118.245 118.700 -0.034 0.000 2.818 324 N HA -0.149 4.571 4.740 -0.034 0.000 0.250 324 N C -0.049 175.447 175.510 -0.023 0.000 1.108 324 N CA 1.120 54.158 53.050 -0.020 0.000 0.745 324 N CB -1.164 37.317 38.487 -0.011 0.000 1.104 324 N HN 0.778 nan 8.380 nan 0.000 0.557 325 V N 0.160 120.045 119.914 -0.048 0.000 2.284 325 V HA 0.446 4.546 4.120 -0.034 0.000 0.274 325 V C -0.388 175.715 176.094 0.015 0.000 1.023 325 V CA -0.180 62.099 62.300 -0.035 0.000 0.808 325 V CB 1.323 33.072 31.823 -0.123 0.000 1.035 325 V HN 0.150 nan 8.190 nan 0.000 0.445 326 Q N 6.263 126.101 119.800 0.063 0.000 2.786 326 Q HA 0.435 4.755 4.340 -0.034 0.000 0.240 326 Q C -2.580 173.479 176.000 0.098 0.000 0.928 326 Q CA -1.514 54.349 55.803 0.099 0.000 0.721 326 Q CB 1.969 30.746 28.738 0.065 0.000 1.318 326 Q HN 0.695 nan 8.270 nan 0.000 0.474 327 P HA -0.007 nan 4.420 nan 0.000 0.262 327 P C -0.304 177.027 177.300 0.051 0.000 1.182 327 P CA 0.370 63.517 63.100 0.079 0.000 0.761 327 P CB 0.498 32.239 31.700 0.069 0.000 0.795 328 E N 3.123 123.342 120.200 0.032 0.000 2.360 328 E HA 0.264 4.593 4.350 -0.034 0.000 0.269 328 E C -0.108 176.500 176.600 0.014 0.000 1.022 328 E CA -0.228 56.186 56.400 0.024 0.000 0.887 328 E CB 0.044 29.756 29.700 0.021 0.000 0.990 328 E HN 0.477 nan 8.360 nan 0.000 0.426 329 L N 1.231 122.460 121.223 0.009 0.000 2.347 329 L HA 0.611 4.930 4.340 -0.034 0.000 0.268 329 L C 0.403 177.269 176.870 -0.007 0.000 1.019 329 L CA -1.293 53.543 54.840 -0.007 0.000 0.806 329 L CB 1.694 43.747 42.059 -0.010 0.000 1.339 329 L HN 0.425 nan 8.230 nan 0.000 0.463 330 V N -0.024 119.879 119.914 -0.019 0.000 3.003 330 V HA 0.506 4.606 4.120 -0.034 0.000 0.305 330 V C 0.307 176.388 176.094 -0.022 0.000 1.078 330 V CA 0.394 62.683 62.300 -0.017 0.000 1.083 330 V CB 1.364 33.169 31.823 -0.029 0.000 1.039 330 V HN 0.858 nan 8.190 nan 0.000 0.481 331 S N 0.000 115.691 115.700 -0.015 0.000 2.498 331 S HA 0.000 4.450 4.470 -0.034 0.000 0.327 331 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 331 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517