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 1ou6_1_D DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.014 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 4.482 119.045 114.554 0.015 0.000 2.926 2 T HA 0.423 4.773 4.350 0.000 0.000 0.307 2 T C -2.538 172.173 174.700 0.018 0.000 1.059 2 T CA -0.243 61.867 62.100 0.016 0.000 1.122 2 T CB 0.369 69.246 68.868 0.015 0.000 0.972 2 T HN 0.304 nan 8.240 nan 0.000 0.545 3 P HA 0.257 nan 4.420 nan 0.000 0.271 3 P C -0.822 176.491 177.300 0.022 0.000 1.226 3 P CA -0.250 62.863 63.100 0.021 0.000 0.765 3 P CB 0.497 32.212 31.700 0.024 0.000 0.835 4 S N 3.297 119.008 115.700 0.019 0.000 2.448 4 S HA 0.501 4.971 4.470 0.000 0.000 0.320 4 S C -0.448 174.162 174.600 0.016 0.000 1.071 4 S CA -0.625 57.586 58.200 0.019 0.000 1.113 4 S CB -0.511 62.701 63.200 0.020 0.000 0.972 4 S HN 0.177 nan 8.310 nan 0.000 0.465 5 I N 5.640 126.219 120.570 0.015 0.000 2.377 5 I HA 0.442 4.612 4.170 0.000 0.000 0.293 5 I C 0.057 176.178 176.117 0.008 0.000 0.987 5 I CA -0.550 60.755 61.300 0.009 0.000 1.185 5 I CB 1.898 39.901 38.000 0.006 0.000 1.341 5 I HN 0.505 nan 8.210 nan 0.000 0.455 6 V N 4.593 124.509 119.914 0.003 0.000 2.994 6 V HA 0.629 4.749 4.120 0.000 0.000 0.318 6 V C -0.196 175.893 176.094 -0.009 0.000 1.085 6 V CA -0.784 61.516 62.300 -0.000 0.000 0.998 6 V CB 1.938 33.760 31.823 -0.001 0.000 1.063 6 V HN 0.496 nan 8.190 nan 0.000 0.447 7 I N 2.883 123.444 120.570 -0.014 0.000 2.291 7 I HA 0.419 4.589 4.170 0.000 0.000 0.290 7 I C 1.426 177.524 176.117 -0.030 0.000 1.050 7 I CA -0.129 61.158 61.300 -0.022 0.000 1.245 7 I CB 1.317 39.302 38.000 -0.025 0.000 1.405 7 I HN 0.905 nan 8.210 nan 0.000 0.478 8 A N 4.915 127.722 122.820 -0.022 0.000 1.969 8 A HA 0.005 4.325 4.320 0.000 0.000 0.218 8 A C 0.970 178.538 177.584 -0.026 0.000 1.169 8 A CA 1.346 53.371 52.037 -0.021 0.000 0.635 8 A CB -0.089 18.905 19.000 -0.010 0.000 0.810 8 A HN 0.734 nan 8.150 nan 0.000 0.445 9 S N -3.760 111.930 115.700 -0.016 0.000 2.595 9 S HA 0.725 5.195 4.470 0.000 0.000 0.270 9 S C -0.765 173.861 174.600 0.045 0.000 1.145 9 S CA -0.126 58.078 58.200 0.007 0.000 0.825 9 S CB 0.945 64.167 63.200 0.037 0.000 1.107 9 S HN 1.713 nan 8.310 nan 0.000 0.461 10 A N 0.345 123.248 122.820 0.139 0.000 2.602 10 A HA 1.078 5.398 4.320 0.000 0.000 0.290 10 A C -0.681 177.074 177.584 0.284 0.000 1.114 10 A CA -0.530 51.627 52.037 0.200 0.000 0.683 10 A CB 0.893 20.023 19.000 0.216 0.000 1.281 10 A HN 2.521 nan 8.150 nan 0.000 0.416 11 A N 0.210 123.126 122.820 0.159 0.000 2.590 11 A HA 0.803 5.123 4.320 0.000 0.000 0.294 11 A C -0.857 176.737 177.584 0.017 0.000 1.046 11 A CA -0.198 51.878 52.037 0.065 0.000 0.684 11 A CB 1.083 20.110 19.000 0.044 0.000 1.279 11 A HN 1.900 nan 8.150 nan 0.000 0.415 12 R N -0.285 120.200 120.500 -0.026 0.000 2.771 12 R HA 0.815 5.155 4.340 0.000 0.000 0.274 12 R C -0.060 176.223 176.300 -0.029 0.000 0.987 12 R CA -0.074 56.007 56.100 -0.031 0.000 0.908 12 R CB 1.262 31.542 30.300 -0.034 0.000 1.213 12 R HN 0.956 nan 8.270 nan 0.000 0.468 13 T N -0.747 113.787 114.554 -0.034 0.000 2.766 13 T HA 0.507 4.857 4.350 0.000 0.000 0.295 13 T C 0.826 175.546 174.700 0.034 0.000 1.024 13 T CA -0.353 61.751 62.100 0.006 0.000 1.018 13 T CB 0.835 69.654 68.868 -0.082 0.000 1.002 13 T HN 0.772 nan 8.240 nan 0.000 0.532 14 A N 0.844 123.729 122.820 0.108 0.000 2.448 14 A HA 0.491 4.811 4.320 0.000 0.000 0.239 14 A C 0.262 177.936 177.584 0.149 0.000 1.080 14 A CA -0.674 51.409 52.037 0.078 0.000 0.779 14 A CB -0.145 18.904 19.000 0.082 0.000 1.026 14 A HN 0.839 nan 8.150 nan 0.000 0.499 15 V N 1.841 121.777 119.914 0.037 0.000 2.383 15 V HA 0.494 4.614 4.120 0.000 0.000 0.275 15 V C 1.104 177.191 176.094 -0.012 0.000 1.036 15 V CA 0.142 62.469 62.300 0.045 0.000 0.889 15 V CB 0.854 32.669 31.823 -0.014 0.000 0.985 15 V HN 1.114 nan 8.190 nan 0.000 0.459 16 G N 3.482 112.269 108.800 -0.022 0.000 2.448 16 G HA2 0.448 4.408 3.960 0.000 0.000 0.285 16 G HA3 0.448 4.408 3.960 0.000 0.000 0.285 16 G C 0.005 174.846 174.900 -0.099 0.000 1.176 16 G CA -0.292 44.669 45.100 -0.232 0.000 0.852 16 G HN 0.645 nan 8.290 nan 0.000 0.530 17 S N -0.301 115.342 115.700 -0.095 0.000 2.617 17 S HA 0.300 4.770 4.470 0.000 0.000 0.269 17 S C -0.190 174.416 174.600 0.011 0.000 1.292 17 S CA -0.422 57.749 58.200 -0.048 0.000 1.010 17 S CB 0.886 64.123 63.200 0.062 0.000 0.944 17 S HN 0.428 nan 8.310 nan 0.000 0.536 18 F N 3.432 123.298 119.950 -0.141 0.000 2.590 18 F HA 0.045 4.572 4.527 -0.000 0.000 0.389 18 F C 1.079 176.853 175.800 -0.043 0.000 1.049 18 F CA -0.251 57.699 58.000 -0.085 0.000 1.199 18 F CB -0.741 38.210 39.000 -0.082 0.000 1.058 18 F HN 0.623 nan 8.300 nan 0.000 0.556 19 N N 2.852 121.287 118.700 -0.441 0.000 2.725 19 N HA -0.200 4.540 4.740 0.000 0.000 0.249 19 N C 0.360 175.767 175.510 -0.173 0.000 1.103 19 N CA 0.906 53.733 53.050 -0.371 0.000 0.707 19 N CB -1.310 36.870 38.487 -0.512 0.000 1.043 19 N HN 0.816 nan 8.380 nan 0.000 0.553 20 G N -0.242 108.485 108.800 -0.122 0.000 3.392 20 G HA2 0.591 4.551 3.960 0.000 0.000 0.188 20 G HA3 0.591 4.551 3.960 0.000 0.000 0.188 20 G C 1.138 175.955 174.900 -0.139 0.000 1.485 20 G CA 0.462 45.495 45.100 -0.112 0.000 0.943 20 G HN 0.270 nan 8.290 nan 0.000 0.627 21 A N -0.570 122.098 122.820 -0.254 0.000 1.958 21 A HA 0.023 4.343 4.320 0.000 0.000 0.221 21 A C 1.363 178.836 177.584 -0.185 0.000 1.178 21 A CA 1.626 53.455 52.037 -0.346 0.000 0.642 21 A CB -0.523 18.052 19.000 -0.709 0.000 0.816 21 A HN 0.367 nan 8.150 nan 0.000 0.453 22 F N -1.128 118.805 119.950 -0.028 0.000 2.850 22 F HA 0.539 5.066 4.527 0.000 0.000 0.306 22 F C 1.784 177.554 175.800 -0.051 0.000 1.162 22 F CA -0.912 57.060 58.000 -0.046 0.000 1.327 22 F CB -0.884 38.047 39.000 -0.116 0.000 0.953 22 F HN 0.204 nan 8.300 nan 0.000 0.507 23 A N 0.492 123.355 122.820 0.071 0.000 1.940 23 A HA -0.190 4.130 4.320 0.000 0.000 0.219 23 A C 1.703 179.290 177.584 0.006 0.000 1.176 23 A CA 1.851 53.878 52.037 -0.016 0.000 0.631 23 A CB -0.308 18.655 19.000 -0.061 0.000 0.814 23 A HN 0.361 nan 8.150 nan 0.000 0.446 24 N N -0.642 118.088 118.700 0.050 0.000 2.291 24 N HA 0.102 4.842 4.740 0.000 0.000 0.244 24 N C -0.904 174.650 175.510 0.074 0.000 1.216 24 N CA 0.126 53.204 53.050 0.047 0.000 0.879 24 N CB 0.800 39.312 38.487 0.040 0.000 1.167 24 N HN 0.162 nan 8.380 nan 0.000 0.515 25 T N 2.725 117.329 114.554 0.083 0.000 2.753 25 T HA 0.338 4.689 4.350 0.000 0.000 0.297 25 T C -2.525 172.186 174.700 0.018 0.000 0.981 25 T CA -1.304 60.830 62.100 0.056 0.000 0.956 25 T CB 1.888 70.749 68.868 -0.012 0.000 0.936 25 T HN -0.056 nan 8.240 nan 0.000 0.463 26 P HA 0.147 nan 4.420 nan 0.000 0.266 26 P C 0.686 178.051 177.300 0.108 0.000 1.195 26 P CA -0.176 63.000 63.100 0.126 0.000 0.768 26 P CB 0.505 32.377 31.700 0.286 0.000 0.838 27 A N 3.785 126.638 122.820 0.056 0.000 1.927 27 A HA -0.277 4.043 4.320 0.000 0.000 0.220 27 A C 1.895 179.503 177.584 0.040 0.000 1.185 27 A CA 2.231 54.266 52.037 -0.004 0.000 0.639 27 A CB -1.645 17.350 19.000 -0.009 0.000 0.820 27 A HN 0.791 nan 8.150 nan 0.000 0.451 28 H N -0.762 118.265 119.070 -0.072 0.000 2.462 28 H HA 0.051 4.607 4.556 0.000 0.000 0.292 28 H C 1.483 176.786 175.328 -0.041 0.000 1.049 28 H CA 1.387 57.404 56.048 -0.052 0.000 1.334 28 H CB -0.775 28.971 29.762 -0.027 0.000 1.404 28 H HN 0.654 nan 8.280 nan 0.000 0.544 29 E N 0.770 120.823 120.200 -0.246 0.000 2.106 29 E HA -0.030 4.320 4.350 0.000 0.000 0.192 29 E C 2.445 179.005 176.600 -0.066 0.000 0.984 29 E CA 0.848 57.142 56.400 -0.176 0.000 0.806 29 E CB 0.095 29.775 29.700 -0.033 0.000 0.750 29 E HN 0.398 nan 8.360 nan 0.000 0.458 30 L N 0.321 121.360 121.223 -0.307 0.000 2.093 30 L HA -0.077 4.263 4.340 0.000 0.000 0.208 30 L C 2.584 179.325 176.870 -0.215 0.000 1.085 30 L CA 1.129 55.663 54.840 -0.510 0.000 0.755 30 L CB -0.648 41.032 42.059 -0.631 0.000 0.904 30 L HN 0.217 nan 8.230 nan 0.000 0.435 31 G N -0.237 108.482 108.800 -0.135 0.000 2.421 31 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 31 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 31 G C 1.802 176.673 174.900 -0.049 0.000 1.171 31 G CA 0.795 45.847 45.100 -0.079 0.000 0.775 31 G HN 0.446 nan 8.290 nan 0.000 0.543 32 A N 0.227 123.021 122.820 -0.042 0.000 1.908 32 A HA -0.061 4.259 4.320 0.000 0.000 0.218 32 A C 2.515 180.099 177.584 0.000 0.000 1.181 32 A CA 2.531 54.551 52.037 -0.028 0.000 0.627 32 A CB -1.021 17.948 19.000 -0.053 0.000 0.818 32 A HN 0.303 nan 8.150 nan 0.000 0.445 33 T N -0.178 114.404 114.554 0.047 0.000 2.746 33 T HA -0.135 4.215 4.350 0.000 0.000 0.267 33 T C 2.014 176.735 174.700 0.034 0.000 1.039 33 T CA 2.077 64.222 62.100 0.076 0.000 1.142 33 T CB -0.658 68.356 68.868 0.243 0.000 0.866 33 T HN 0.645 nan 8.240 nan 0.000 0.444 34 V N 0.009 119.928 119.914 0.009 0.000 2.453 34 V HA -0.035 4.085 4.120 0.000 0.000 0.247 34 V C 2.217 178.309 176.094 -0.003 0.000 1.048 34 V CA 1.209 63.508 62.300 -0.002 0.000 1.049 34 V CB -1.048 30.761 31.823 -0.024 0.000 0.672 34 V HN 0.456 nan 8.190 nan 0.000 0.457 35 I N 1.389 121.951 120.570 -0.013 0.000 2.127 35 I HA -0.220 3.950 4.170 0.000 0.000 0.241 35 I C 2.844 178.958 176.117 -0.005 0.000 1.075 35 I CA 2.146 63.438 61.300 -0.015 0.000 1.334 35 I CB -0.588 37.398 38.000 -0.023 0.000 1.040 35 I HN 0.296 nan 8.210 nan 0.000 0.405 36 S N 0.600 116.298 115.700 -0.004 0.000 2.399 36 S HA -0.152 4.318 4.470 0.000 0.000 0.231 36 S C 2.178 176.782 174.600 0.006 0.000 1.022 36 S CA 1.260 59.459 58.200 -0.002 0.000 0.983 36 S CB -0.358 62.838 63.200 -0.007 0.000 0.803 36 S HN 0.553 nan 8.310 nan 0.000 0.480 37 A N 1.531 124.359 122.820 0.013 0.000 1.897 37 A HA -0.026 4.294 4.320 0.000 0.000 0.215 37 A C 2.434 180.038 177.584 0.033 0.000 1.181 37 A CA 1.529 53.580 52.037 0.023 0.000 0.620 37 A CB -1.009 18.007 19.000 0.026 0.000 0.821 37 A HN 0.520 nan 8.150 nan 0.000 0.443 38 V N -1.793 118.140 119.914 0.031 0.000 2.490 38 V HA -0.187 3.933 4.120 0.000 0.000 0.250 38 V C 2.239 178.349 176.094 0.027 0.000 1.061 38 V CA 1.921 64.245 62.300 0.039 0.000 1.064 38 V CB -0.998 30.842 31.823 0.029 0.000 0.670 38 V HN 0.422 nan 8.190 nan 0.000 0.461 39 L N 0.116 121.349 121.223 0.016 0.000 2.072 39 L HA -0.057 4.284 4.340 0.000 0.000 0.205 39 L C 2.944 179.822 176.870 0.013 0.000 1.079 39 L CA 2.083 56.930 54.840 0.011 0.000 0.752 39 L CB -0.658 41.403 42.059 0.004 0.000 0.906 39 L HN 0.416 nan 8.230 nan 0.000 0.436 40 E N 0.848 121.057 120.200 0.015 0.000 2.072 40 E HA -0.229 4.121 4.350 0.000 0.000 0.191 40 E C 2.303 178.918 176.600 0.025 0.000 0.985 40 E CA 1.139 57.549 56.400 0.016 0.000 0.801 40 E CB 0.087 29.796 29.700 0.014 0.000 0.750 40 E HN 0.380 nan 8.360 nan 0.000 0.452 41 R N -0.171 120.351 120.500 0.037 0.000 2.127 41 R HA -0.097 4.243 4.340 0.000 0.000 0.238 41 R C 2.182 178.505 176.300 0.039 0.000 1.134 41 R CA 1.310 57.441 56.100 0.052 0.000 0.975 41 R CB -0.149 30.202 30.300 0.085 0.000 0.865 41 R HN 0.154 nan 8.270 nan 0.000 0.447 42 A N -0.581 122.256 122.820 0.028 0.000 2.147 42 A HA 0.255 4.575 4.320 0.000 0.000 0.211 42 A C 1.387 178.979 177.584 0.012 0.000 1.160 42 A CA 0.625 52.672 52.037 0.017 0.000 0.781 42 A CB 0.197 19.204 19.000 0.012 0.000 0.842 42 A HN 0.389 nan 8.150 nan 0.000 0.475 43 G N -0.919 107.889 108.800 0.013 0.000 2.176 43 G HA2 -0.169 3.792 3.960 0.000 0.000 0.252 43 G HA3 -0.169 3.792 3.960 0.000 0.000 0.252 43 G C 0.050 174.954 174.900 0.007 0.000 1.024 43 G CA 0.276 45.382 45.100 0.009 0.000 0.755 43 G HN 0.799 nan 8.290 nan 0.000 0.507 44 V N 0.451 120.369 119.914 0.007 0.000 2.472 44 V HA 0.785 4.905 4.120 0.000 0.000 0.290 44 V C 0.888 176.985 176.094 0.004 0.000 1.037 44 V CA -0.297 62.006 62.300 0.005 0.000 0.908 44 V CB 1.656 33.481 31.823 0.004 0.000 0.985 44 V HN 1.055 nan 8.190 nan 0.000 0.454 45 A N 3.405 126.226 122.820 0.003 0.000 2.340 45 A HA 0.662 4.982 4.320 0.000 0.000 0.268 45 A C 1.411 178.996 177.584 0.001 0.000 1.100 45 A CA 0.262 52.300 52.037 0.002 0.000 0.803 45 A CB 0.760 19.761 19.000 0.002 0.000 1.043 45 A HN 1.306 nan 8.150 nan 0.000 0.488 46 A N 2.133 124.953 122.820 0.000 0.000 1.978 46 A HA 0.049 4.369 4.320 0.000 0.000 0.220 46 A C 2.061 179.646 177.584 0.001 0.000 1.170 46 A CA 2.117 54.154 52.037 -0.001 0.000 0.636 46 A CB -0.967 18.032 19.000 -0.002 0.000 0.810 46 A HN 1.420 nan 8.150 nan 0.000 0.448 47 G N -0.791 108.010 108.800 0.002 0.000 2.509 47 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 47 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 47 G C 1.208 176.111 174.900 0.005 0.000 1.124 47 G CA 0.676 45.779 45.100 0.004 0.000 0.776 47 G HN 0.633 nan 8.290 nan 0.000 0.547 48 E N 0.024 120.226 120.200 0.004 0.000 2.442 48 E HA 0.057 4.407 4.350 0.000 0.000 0.195 48 E C 0.303 176.906 176.600 0.005 0.000 1.030 48 E CA -0.162 56.241 56.400 0.005 0.000 0.869 48 E CB 0.519 30.221 29.700 0.004 0.000 0.857 48 E HN 0.188 nan 8.360 nan 0.000 0.505 49 V N 2.846 122.763 119.914 0.004 0.000 2.479 49 V HA -0.047 4.073 4.120 0.000 0.000 0.281 49 V C 1.064 177.163 176.094 0.010 0.000 1.031 49 V CA 0.314 62.615 62.300 0.003 0.000 1.038 49 V CB 0.668 32.489 31.823 -0.002 0.000 0.981 49 V HN 0.156 nan 8.190 nan 0.000 0.478 50 N N 3.261 121.969 118.700 0.014 0.000 2.171 50 N HA -0.000 4.740 4.740 0.000 0.000 0.184 50 N C 0.502 176.033 175.510 0.035 0.000 1.021 50 N CA 0.845 53.910 53.050 0.025 0.000 0.854 50 N CB 0.333 38.837 38.487 0.028 0.000 0.994 50 N HN 0.831 nan 8.380 nan 0.000 0.426 51 E N -0.491 119.726 120.200 0.028 0.000 2.378 51 E HA 0.287 4.638 4.350 0.000 0.000 0.283 51 E C -1.960 174.626 176.600 -0.024 0.000 0.979 51 E CA -0.477 55.945 56.400 0.037 0.000 0.795 51 E CB 1.638 31.399 29.700 0.102 0.000 1.221 51 E HN -0.268 nan 8.360 nan 0.000 0.428 52 V N 4.926 124.805 119.914 -0.058 0.000 2.417 52 V HA 0.475 4.595 4.120 0.000 0.000 0.291 52 V C -0.180 175.731 176.094 -0.305 0.000 1.024 52 V CA -0.504 61.716 62.300 -0.133 0.000 0.861 52 V CB 1.282 33.053 31.823 -0.086 0.000 0.985 52 V HN 0.530 nan 8.190 nan 0.000 0.436 53 I N 6.449 126.764 120.570 -0.426 0.000 2.382 53 I HA 0.493 4.663 4.170 0.000 0.000 0.286 53 I C -0.842 174.980 176.117 -0.491 0.000 1.002 53 I CA -0.324 60.511 61.300 -0.776 0.000 1.135 53 I CB 1.431 38.886 38.000 -0.908 0.000 1.288 53 I HN 0.337 nan 8.210 nan 0.000 0.448 54 L N 5.760 126.737 121.223 -0.410 0.000 2.372 54 L HA 0.535 4.875 4.340 0.000 0.000 0.274 54 L C 0.592 177.354 176.870 -0.181 0.000 0.988 54 L CA -0.611 54.088 54.840 -0.235 0.000 0.833 54 L CB 1.949 43.919 42.059 -0.148 0.000 1.236 54 L HN 0.659 nan 8.230 nan 0.000 0.410 55 G N 2.278 110.988 108.800 -0.151 0.000 2.398 55 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 55 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 55 G C -0.741 174.122 174.900 -0.061 0.000 1.289 55 G CA 0.092 45.138 45.100 -0.089 0.000 0.869 55 G HN 0.637 nan 8.290 nan 0.000 0.543 56 Q N 1.369 121.150 119.800 -0.032 0.000 2.443 56 Q HA 0.247 4.587 4.340 0.000 0.000 0.258 56 Q C -0.754 175.246 176.000 -0.001 0.000 0.967 56 Q CA -0.738 55.053 55.803 -0.021 0.000 0.951 56 Q CB 1.791 30.515 28.738 -0.023 0.000 1.459 56 Q HN 0.304 nan 8.270 nan 0.000 0.415 57 V N 3.795 123.712 119.914 0.004 0.000 3.263 57 V HA 0.153 4.273 4.120 0.000 0.000 0.248 57 V C 0.549 176.653 176.094 0.016 0.000 1.145 57 V CA 0.608 62.918 62.300 0.017 0.000 1.107 57 V CB 0.417 32.255 31.823 0.025 0.000 0.797 57 V HN 0.675 nan 8.190 nan 0.000 0.467 58 L N 2.310 123.541 121.223 0.013 0.000 2.637 58 L HA 0.329 4.669 4.340 0.000 0.000 0.241 58 L C -1.794 175.082 176.870 0.010 0.000 1.398 58 L CA -0.717 54.134 54.840 0.018 0.000 0.895 58 L CB 1.303 43.380 42.059 0.030 0.000 1.183 58 L HN 0.154 nan 8.230 nan 0.000 0.497 59 P HA 0.052 nan 4.420 nan 0.000 0.255 59 P C 0.719 178.011 177.300 -0.013 0.000 1.248 59 P CA 0.105 63.199 63.100 -0.011 0.000 0.807 59 P CB 0.422 32.116 31.700 -0.009 0.000 1.150 60 A N 0.773 123.594 122.820 0.000 0.000 2.567 60 A HA 0.373 4.693 4.320 0.000 0.000 0.240 60 A C 1.613 179.197 177.584 -0.001 0.000 1.053 60 A CA 0.862 52.901 52.037 0.002 0.000 0.755 60 A CB -1.227 17.781 19.000 0.014 0.000 0.978 60 A HN 0.376 nan 8.150 nan 0.000 0.507 61 G N 1.391 110.186 108.800 -0.009 0.000 2.189 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 61 G C 0.663 175.541 174.900 -0.037 0.000 0.975 61 G CA 0.948 46.041 45.100 -0.013 0.000 0.644 61 G HN 0.971 nan 8.290 nan 0.000 0.537 62 E N 0.121 120.283 120.200 -0.062 0.000 2.489 62 E HA 0.419 4.769 4.350 0.000 0.000 0.193 62 E C 1.512 178.026 176.600 -0.143 0.000 1.057 62 E CA 1.012 57.336 56.400 -0.127 0.000 0.866 62 E CB -0.128 29.477 29.700 -0.158 0.000 0.916 62 E HN 1.682 nan 8.360 nan 0.000 0.500 63 G N 0.765 109.517 108.800 -0.081 0.000 2.660 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.247 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.247 63 G C -0.823 174.048 174.900 -0.048 0.000 1.328 63 G CA -0.532 44.532 45.100 -0.060 0.000 0.884 63 G HN 0.257 nan 8.290 nan 0.000 0.531 64 Q N 0.290 120.074 119.800 -0.028 0.000 2.263 64 Q HA 0.214 4.554 4.340 0.000 0.000 0.289 64 Q C 1.014 177.009 176.000 -0.008 0.000 1.061 64 Q CA 0.701 56.498 55.803 -0.011 0.000 0.927 64 Q CB 0.187 28.925 28.738 0.000 0.000 1.154 64 Q HN 0.892 nan 8.270 nan 0.000 0.378 65 N N 3.618 122.321 118.700 0.005 0.000 2.637 65 N HA -0.175 4.565 4.740 0.000 0.000 0.287 65 N C -2.325 173.194 175.510 0.014 0.000 1.130 65 N CA -0.023 53.041 53.050 0.024 0.000 0.764 65 N CB -0.091 38.425 38.487 0.049 0.000 0.935 65 N HN 0.414 nan 8.380 nan 0.000 0.558 66 P HA -0.156 nan 4.420 nan 0.000 0.218 66 P C 1.112 178.437 177.300 0.041 0.000 1.146 66 P CA 2.011 65.102 63.100 -0.015 0.000 0.813 66 P CB 0.001 31.669 31.700 -0.053 0.000 0.778 67 A N -0.252 122.580 122.820 0.021 0.000 1.902 67 A HA -0.235 4.085 4.320 0.000 0.000 0.217 67 A C 2.397 179.993 177.584 0.020 0.000 1.181 67 A CA 1.958 53.996 52.037 0.002 0.000 0.623 67 A CB -1.026 17.956 19.000 -0.031 0.000 0.818 67 A HN 0.020 nan 8.150 nan 0.000 0.443 68 R N 0.114 120.639 120.500 0.041 0.000 2.075 68 R HA -0.103 4.237 4.340 0.000 0.000 0.232 68 R C 2.200 178.535 176.300 0.059 0.000 1.126 68 R CA 2.110 58.238 56.100 0.048 0.000 0.963 68 R CB -0.702 29.631 30.300 0.054 0.000 0.858 68 R HN 0.695 nan 8.270 nan 0.000 0.435 69 Q N -0.589 119.265 119.800 0.090 0.000 2.124 69 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 69 Q C 2.077 178.156 176.000 0.130 0.000 0.977 69 Q CA 1.624 57.524 55.803 0.162 0.000 0.850 69 Q CB -0.207 28.723 28.738 0.319 0.000 0.901 69 Q HN 0.454 nan 8.270 nan 0.000 0.429 70 A N 1.316 124.199 122.820 0.104 0.000 1.877 70 A HA -0.111 4.209 4.320 0.000 0.000 0.216 70 A C 2.349 179.932 177.584 -0.001 0.000 1.186 70 A CA 1.568 53.622 52.037 0.028 0.000 0.620 70 A CB -0.869 18.144 19.000 0.021 0.000 0.822 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 A N -0.838 121.985 122.820 0.006 0.000 1.908 71 A HA -0.149 4.171 4.320 0.000 0.000 0.218 71 A C 2.222 179.807 177.584 0.002 0.000 1.181 71 A CA 2.042 54.078 52.037 -0.002 0.000 0.627 71 A CB -0.488 18.513 19.000 0.002 0.000 0.818 71 A HN 0.447 nan 8.150 nan 0.000 0.445 72 M N -0.817 118.790 119.600 0.013 0.000 2.156 72 M HA -0.076 4.404 4.480 0.000 0.000 0.264 72 M C 2.148 178.447 176.300 -0.002 0.000 1.067 72 M CA 1.799 57.105 55.300 0.011 0.000 1.131 72 M CB -0.949 31.665 32.600 0.023 0.000 1.368 72 M HN 0.544 nan 8.290 nan 0.000 0.416 73 K N 0.469 120.862 120.400 -0.012 0.000 2.148 73 K HA -0.032 4.288 4.320 0.000 0.000 0.204 73 K C 1.777 178.356 176.600 -0.035 0.000 1.050 73 K CA 1.240 57.505 56.287 -0.037 0.000 0.942 73 K CB 0.011 32.459 32.500 -0.086 0.000 0.724 73 K HN 0.229 nan 8.250 nan 0.000 0.446 74 A N 0.062 122.866 122.820 -0.028 0.000 2.172 74 A HA 0.094 4.414 4.320 0.000 0.000 0.216 74 A C 1.466 179.040 177.584 -0.016 0.000 1.154 74 A CA 1.169 53.193 52.037 -0.022 0.000 0.701 74 A CB -0.575 18.415 19.000 -0.018 0.000 0.789 74 A HN 0.585 nan 8.150 nan 0.000 0.465 75 G N -2.086 106.707 108.800 -0.013 0.000 2.175 75 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 75 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 75 G C 0.192 175.089 174.900 -0.004 0.000 0.982 75 G CA 0.023 45.118 45.100 -0.008 0.000 0.641 75 G HN 0.793 nan 8.290 nan 0.000 0.527 76 V N 3.542 123.454 119.914 -0.003 0.000 2.493 76 V HA 0.288 4.408 4.120 0.000 0.000 0.292 76 V C -0.628 175.469 176.094 0.005 0.000 1.016 76 V CA -0.503 61.797 62.300 0.000 0.000 1.097 76 V CB 0.720 32.543 31.823 -0.001 0.000 0.947 76 V HN 0.307 nan 8.190 nan 0.000 0.479 77 P HA 0.044 nan 4.420 nan 0.000 0.271 77 P C 0.672 177.979 177.300 0.012 0.000 1.244 77 P CA -0.325 62.779 63.100 0.008 0.000 0.793 77 P CB 0.448 32.153 31.700 0.007 0.000 0.984 78 Q N 0.052 119.860 119.800 0.013 0.000 2.226 78 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 78 Q C 1.788 177.799 176.000 0.018 0.000 0.975 78 Q CA 1.532 57.344 55.803 0.016 0.000 0.866 78 Q CB -0.517 28.229 28.738 0.014 0.000 0.915 78 Q HN 0.525 nan 8.270 nan 0.000 0.440 79 E N 1.293 121.502 120.200 0.016 0.000 2.110 79 E HA -0.090 4.260 4.350 0.000 0.000 0.193 79 E C 0.487 177.100 176.600 0.022 0.000 0.988 79 E CA 0.634 57.044 56.400 0.017 0.000 0.804 79 E CB -0.023 29.685 29.700 0.013 0.000 0.745 79 E HN 0.490 nan 8.360 nan 0.000 0.458 80 A N 0.415 123.249 122.820 0.023 0.000 2.346 80 A HA 0.235 4.555 4.320 0.000 0.000 0.255 80 A C 0.463 178.073 177.584 0.043 0.000 1.113 80 A CA 0.370 52.425 52.037 0.030 0.000 0.798 80 A CB 0.258 19.272 19.000 0.024 0.000 1.073 80 A HN 0.354 nan 8.150 nan 0.000 0.502 81 T N -2.733 111.859 114.554 0.063 0.000 2.926 81 T HA 0.821 5.171 4.350 0.000 0.000 0.289 81 T C -0.465 174.302 174.700 0.113 0.000 1.054 81 T CA -0.113 62.045 62.100 0.096 0.000 1.015 81 T CB 1.773 70.716 68.868 0.124 0.000 1.167 81 T HN 2.082 nan 8.240 nan 0.000 0.526 82 A N 1.145 124.058 122.820 0.156 0.000 2.589 82 A HA 0.776 5.096 4.320 0.000 0.000 0.296 82 A C -1.776 175.968 177.584 0.267 0.000 1.062 82 A CA -1.093 51.021 52.037 0.128 0.000 0.686 82 A CB 1.404 20.428 19.000 0.041 0.000 1.282 82 A HN 1.149 nan 8.150 nan 0.000 0.404 83 W N 0.955 122.249 121.300 -0.009 0.000 3.213 83 W HA 0.695 5.355 4.660 0.000 0.000 0.318 83 W C -0.284 176.228 176.519 -0.013 0.000 1.248 83 W CA -0.858 56.481 57.345 -0.011 0.000 1.187 83 W CB 0.898 30.350 29.460 -0.013 0.000 1.403 83 W HN 1.215 nan 8.180 nan 0.000 0.556 84 G N 1.587 110.498 108.800 0.184 0.000 2.462 84 G HA2 0.770 4.730 3.960 0.000 0.000 0.319 84 G HA3 0.770 4.730 3.960 0.000 0.000 0.319 84 G C -1.018 173.996 174.900 0.190 0.000 1.171 84 G CA -0.909 44.230 45.100 0.064 0.000 0.920 84 G HN 0.583 nan 8.290 nan 0.000 0.499 85 M N -0.559 119.087 119.600 0.076 0.000 2.622 85 M HA 0.619 5.099 4.480 0.000 0.000 0.276 85 M C -1.317 175.021 176.300 0.063 0.000 1.265 85 M CA -1.191 54.191 55.300 0.137 0.000 0.850 85 M CB 2.303 35.028 32.600 0.208 0.000 1.720 85 M HN 0.321 nan 8.290 nan 0.000 0.465 86 N N 0.895 119.642 118.700 0.077 0.000 2.607 86 N HA 0.284 5.024 4.740 0.000 0.000 0.271 86 N C -1.787 173.764 175.510 0.069 0.000 1.142 86 N CA -0.084 53.001 53.050 0.057 0.000 0.810 86 N CB 1.450 39.968 38.487 0.052 0.000 1.306 86 N HN 0.921 nan 8.380 nan 0.000 0.536 87 Q N 5.044 124.883 119.800 0.065 0.000 2.640 87 Q HA 0.338 4.678 4.340 0.000 0.000 0.389 87 Q C -0.012 176.036 176.000 0.080 0.000 1.012 87 Q CA -0.414 55.437 55.803 0.081 0.000 1.060 87 Q CB -0.073 28.719 28.738 0.090 0.000 1.332 87 Q HN 0.683 nan 8.270 nan 0.000 0.418 91 S N 0.921 116.634 115.700 0.021 0.000 2.380 91 S HA -0.155 4.315 4.470 0.000 0.000 0.229 91 S C 2.488 177.061 174.600 -0.044 0.000 1.050 91 S CA 2.281 60.476 58.200 -0.009 0.000 1.100 91 S CB -0.638 62.554 63.200 -0.012 0.000 0.984 91 S HN 0.768 nan 8.310 nan 0.000 0.434 92 G N 0.684 109.453 108.800 -0.051 0.000 2.432 92 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 92 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 92 G C 1.360 176.226 174.900 -0.057 0.000 1.135 92 G CA 0.876 45.937 45.100 -0.066 0.000 0.767 92 G HN 0.405 nan 8.290 nan 0.000 0.550 93 L N 0.143 121.348 121.223 -0.030 0.000 2.127 93 L HA 0.322 4.662 4.340 0.000 0.000 0.203 93 L C 2.646 179.481 176.870 -0.057 0.000 1.080 93 L CA 1.338 56.167 54.840 -0.018 0.000 0.768 93 L CB -0.527 41.552 42.059 0.033 0.000 0.924 93 L HN 0.137 nan 8.230 nan 0.000 0.444 94 R N 0.434 120.902 120.500 -0.053 0.000 2.091 94 R HA -0.096 4.244 4.340 0.000 0.000 0.238 94 R C 2.151 178.337 176.300 -0.190 0.000 1.136 94 R CA 1.727 57.757 56.100 -0.116 0.000 0.959 94 R CB -0.962 29.313 30.300 -0.041 0.000 0.856 94 R HN 0.458 nan 8.270 nan 0.000 0.437 95 A N -0.374 122.351 122.820 -0.159 0.000 1.940 95 A HA -0.134 4.186 4.320 0.000 0.000 0.219 95 A C 2.302 179.757 177.584 -0.215 0.000 1.176 95 A CA 1.900 53.807 52.037 -0.217 0.000 0.631 95 A CB -0.692 18.174 19.000 -0.223 0.000 0.814 95 A HN 0.194 nan 8.150 nan 0.000 0.446 96 V N -0.266 119.544 119.914 -0.173 0.000 2.358 96 V HA -0.220 3.900 4.120 0.000 0.000 0.246 96 V C 3.034 179.004 176.094 -0.206 0.000 1.047 96 V CA 1.817 64.026 62.300 -0.151 0.000 1.035 96 V CB -1.383 30.383 31.823 -0.094 0.000 0.658 96 V HN 0.618 nan 8.190 nan 0.000 0.452 97 A N 0.116 122.746 122.820 -0.317 0.000 1.883 97 A HA -0.191 4.129 4.320 0.000 0.000 0.217 97 A C 2.237 179.519 177.584 -0.502 0.000 1.186 97 A CA 2.008 53.691 52.037 -0.591 0.000 0.624 97 A CB -0.619 17.677 19.000 -1.174 0.000 0.822 97 A HN 0.506 nan 8.150 nan 0.000 0.444 98 L N -0.767 120.234 121.223 -0.370 0.000 2.046 98 L HA -0.131 4.209 4.340 0.000 0.000 0.208 98 L C 2.840 179.665 176.870 -0.075 0.000 1.077 98 L CA 1.137 55.878 54.840 -0.165 0.000 0.747 98 L CB -0.798 41.239 42.059 -0.036 0.000 0.896 98 L HN 0.494 nan 8.230 nan 0.000 0.432 99 G N -0.489 108.240 108.800 -0.118 0.000 2.418 99 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 99 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 99 G C 1.611 176.478 174.900 -0.054 0.000 1.158 99 G CA 0.643 45.698 45.100 -0.076 0.000 0.771 99 G HN 0.198 nan 8.290 nan 0.000 0.545 100 M N 0.427 119.974 119.600 -0.087 0.000 2.149 100 M HA -0.094 4.386 4.480 0.000 0.000 0.261 100 M C 2.367 178.649 176.300 -0.030 0.000 1.064 100 M CA 1.635 56.900 55.300 -0.059 0.000 1.102 100 M CB -0.586 31.966 32.600 -0.081 0.000 1.369 100 M HN 0.336 nan 8.290 nan 0.000 0.408 101 Q N -0.411 119.363 119.800 -0.043 0.000 2.123 101 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 101 Q C 2.046 178.060 176.000 0.024 0.000 0.966 101 Q CA 1.205 57.009 55.803 0.002 0.000 0.845 101 Q CB -0.072 28.664 28.738 -0.003 0.000 0.907 101 Q HN 0.542 nan 8.270 nan 0.000 0.439 102 Q N 0.528 120.348 119.800 0.032 0.000 2.112 102 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 102 Q C 2.045 178.064 176.000 0.031 0.000 0.987 102 Q CA 1.435 57.267 55.803 0.048 0.000 0.858 102 Q CB -0.331 28.449 28.738 0.071 0.000 0.905 102 Q HN 0.472 nan 8.270 nan 0.000 0.420 103 I N 0.317 120.899 120.570 0.020 0.000 2.353 103 I HA -0.162 4.008 4.170 0.000 0.000 0.248 103 I C 2.248 178.376 176.117 0.019 0.000 1.119 103 I CA 0.847 62.157 61.300 0.016 0.000 1.417 103 I CB -0.326 37.679 38.000 0.008 0.000 1.078 103 I HN 0.051 nan 8.210 nan 0.000 0.421 104 A N 0.573 123.406 122.820 0.022 0.000 1.969 104 A HA -0.166 4.155 4.320 0.000 0.000 0.218 104 A C 2.295 179.896 177.584 0.028 0.000 1.169 104 A CA 2.020 54.074 52.037 0.027 0.000 0.635 104 A CB -0.992 18.031 19.000 0.038 0.000 0.810 104 A HN 0.493 nan 8.150 nan 0.000 0.445 105 T N -4.336 110.235 114.554 0.029 0.000 3.129 105 T HA 0.396 4.746 4.350 0.000 0.000 0.251 105 T C 1.293 176.005 174.700 0.021 0.000 1.117 105 T CA 1.004 63.119 62.100 0.026 0.000 1.034 105 T CB -0.048 68.836 68.868 0.027 0.000 0.968 105 T HN 1.649 nan 8.240 nan 0.000 0.526 106 G N 1.583 110.395 108.800 0.020 0.000 2.143 106 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 106 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 106 G C 0.397 175.308 174.900 0.017 0.000 0.991 106 G CA 0.258 45.368 45.100 0.017 0.000 0.689 106 G HN 0.549 nan 8.290 nan 0.000 0.522 107 D N 0.051 120.463 120.400 0.021 0.000 2.354 107 D HA 0.470 5.111 4.640 0.000 0.000 0.209 107 D C 1.303 177.620 176.300 0.027 0.000 1.015 107 D CA 1.339 55.352 54.000 0.022 0.000 0.867 107 D CB 0.608 41.422 40.800 0.024 0.000 0.933 107 D HN 1.024 nan 8.370 nan 0.000 0.520 108 A N -0.880 121.957 122.820 0.027 0.000 2.599 108 A HA 0.551 4.871 4.320 0.000 0.000 0.290 108 A C 0.234 177.830 177.584 0.019 0.000 1.101 108 A CA -0.380 51.673 52.037 0.027 0.000 0.674 108 A CB 1.287 20.309 19.000 0.037 0.000 1.277 108 A HN -0.139 nan 8.150 nan 0.000 0.419 109 S N -0.757 114.953 115.700 0.016 0.000 2.599 109 S HA 0.446 4.916 4.470 0.000 0.000 0.236 109 S C 0.110 174.714 174.600 0.007 0.000 1.077 109 S CA 0.475 58.682 58.200 0.011 0.000 0.906 109 S CB 0.105 63.311 63.200 0.010 0.000 0.804 109 S HN 0.499 nan 8.310 nan 0.000 0.497 110 I N 2.568 123.142 120.570 0.006 0.000 2.563 110 I HA 0.362 4.533 4.170 0.000 0.000 0.285 110 I C -1.660 174.456 176.117 -0.002 0.000 1.123 110 I CA -0.342 60.959 61.300 0.001 0.000 1.059 110 I CB 1.882 39.883 38.000 0.001 0.000 1.229 110 I HN 0.057 nan 8.210 nan 0.000 0.442 111 I N 6.497 127.059 120.570 -0.012 0.000 2.530 111 I HA 0.478 4.649 4.170 0.000 0.000 0.297 111 I C -0.093 175.999 176.117 -0.040 0.000 1.011 111 I CA -0.920 60.365 61.300 -0.026 0.000 1.107 111 I CB 2.308 40.288 38.000 -0.033 0.000 1.285 111 I HN 0.085 nan 8.210 nan 0.000 0.436 112 V N 4.460 124.340 119.914 -0.056 0.000 2.398 112 V HA 0.815 4.936 4.120 0.000 0.000 0.286 112 V C 0.126 176.155 176.094 -0.109 0.000 1.026 112 V CA -0.492 61.769 62.300 -0.065 0.000 0.868 112 V CB 1.529 33.322 31.823 -0.051 0.000 0.982 112 V HN 0.911 nan 8.190 nan 0.000 0.443 113 A N 3.307 126.062 122.820 -0.109 0.000 2.486 113 A HA 1.026 5.346 4.320 0.000 0.000 0.300 113 A C 0.058 177.569 177.584 -0.121 0.000 1.048 113 A CA 0.183 52.128 52.037 -0.153 0.000 0.696 113 A CB 2.077 20.982 19.000 -0.159 0.000 1.278 113 A HN 1.372 nan 8.150 nan 0.000 0.405 114 G N -0.133 108.583 108.800 -0.140 0.000 2.539 114 G HA2 0.687 4.647 3.960 0.000 0.000 0.138 114 G HA3 0.687 4.647 3.960 0.000 0.000 0.138 114 G C -0.149 174.682 174.900 -0.115 0.000 1.148 114 G CA 0.533 45.569 45.100 -0.106 0.000 1.057 114 G HN 1.959 nan 8.290 nan 0.000 0.511 115 G N -0.658 108.085 108.800 -0.094 0.000 2.684 115 G HA2 0.782 4.742 3.960 0.000 0.000 0.290 115 G HA3 0.782 4.742 3.960 0.000 0.000 0.290 115 G C -0.777 174.071 174.900 -0.087 0.000 1.425 115 G CA 0.026 45.070 45.100 -0.093 0.000 0.822 115 G HN 1.542 nan 8.290 nan 0.000 0.482 116 M N -0.634 118.918 119.600 -0.080 0.000 2.465 116 M HA 0.902 5.382 4.480 0.000 0.000 0.284 116 M C -1.855 174.407 176.300 -0.064 0.000 1.212 116 M CA -0.927 54.325 55.300 -0.081 0.000 0.910 116 M CB 2.795 35.349 32.600 -0.078 0.000 1.725 116 M HN 0.468 nan 8.290 nan 0.000 0.477 117 E N 0.805 120.967 120.200 -0.064 0.000 2.397 117 E HA 0.432 4.782 4.350 0.000 0.000 0.293 117 E C -1.988 174.599 176.600 -0.021 0.000 0.930 117 E CA -0.100 56.279 56.400 -0.035 0.000 0.793 117 E CB 2.392 32.072 29.700 -0.034 0.000 1.259 117 E HN 0.715 nan 8.360 nan 0.000 0.406 118 S N 5.352 121.054 115.700 0.003 0.000 2.505 118 S HA 0.288 4.758 4.470 0.000 0.000 0.280 118 S C 0.847 175.495 174.600 0.080 0.000 1.197 118 S CA -0.378 57.843 58.200 0.036 0.000 1.138 118 S CB 0.144 63.357 63.200 0.022 0.000 1.010 118 S HN 0.716 nan 8.310 nan 0.000 0.480 119 M N 2.222 121.896 119.600 0.123 0.000 2.229 119 M HA -0.063 4.417 4.480 0.000 0.000 0.264 119 M C 2.182 178.695 176.300 0.356 0.000 1.063 119 M CA 1.208 56.630 55.300 0.202 0.000 1.114 119 M CB -0.398 32.301 32.600 0.166 0.000 1.387 119 M HN 0.570 nan 8.290 nan 0.000 0.420 120 S N 0.318 116.176 115.700 0.263 0.000 2.368 120 S HA -0.048 4.422 4.470 0.000 0.000 0.225 120 S C 1.770 176.387 174.600 0.028 0.000 1.030 120 S CA 1.113 59.326 58.200 0.021 0.000 0.999 120 S CB -0.135 63.007 63.200 -0.098 0.000 0.844 120 S HN 0.424 nan 8.310 nan 0.000 0.459 121 M N 1.055 120.690 119.600 0.059 0.000 2.595 121 M HA 0.271 4.751 4.480 0.000 0.000 0.248 121 M C 0.822 177.163 176.300 0.068 0.000 1.119 121 M CA -0.113 55.214 55.300 0.045 0.000 1.079 121 M CB -1.387 31.234 32.600 0.034 0.000 1.472 121 M HN 0.177 nan 8.290 nan 0.000 0.501 122 A N 3.623 126.505 122.820 0.103 0.000 2.524 122 A HA 0.299 4.619 4.320 0.000 0.000 0.250 122 A C -1.957 175.712 177.584 0.142 0.000 1.078 122 A CA -0.717 51.385 52.037 0.107 0.000 0.761 122 A CB -0.794 18.275 19.000 0.116 0.000 1.012 122 A HN 0.166 nan 8.150 nan 0.000 0.500 123 P HA 0.352 nan 4.420 nan 0.000 0.278 123 P C -0.741 176.705 177.300 0.243 0.000 1.258 123 P CA -0.362 62.845 63.100 0.178 0.000 0.811 123 P CB 0.637 32.401 31.700 0.108 0.000 1.063 124 H N -0.770 118.333 119.070 0.055 0.000 2.551 124 H HA 0.442 4.998 4.556 0.000 0.000 0.358 124 H C 0.500 175.867 175.328 0.065 0.000 1.151 124 H CA -0.176 55.909 56.048 0.062 0.000 1.374 124 H CB 0.230 30.027 29.762 0.059 0.000 1.473 124 H HN 0.663 nan 8.280 nan 0.000 0.574 125 C N 0.325 119.724 119.300 0.164 0.000 3.288 125 C HA 0.976 5.436 4.460 0.000 0.000 0.318 125 C C -1.012 174.068 174.990 0.150 0.000 1.356 125 C CA -0.437 58.658 59.018 0.129 0.000 1.359 125 C CB 0.702 28.488 27.740 0.076 0.000 1.688 125 C HN 1.071 nan 8.230 nan 0.000 0.467 126 A N 0.338 123.245 122.820 0.145 0.000 2.589 126 A HA 0.692 5.012 4.320 0.000 0.000 0.296 126 A C -1.308 176.343 177.584 0.112 0.000 1.062 126 A CA -0.314 51.816 52.037 0.155 0.000 0.686 126 A CB 0.629 19.784 19.000 0.259 0.000 1.282 126 A HN 1.450 nan 8.150 nan 0.000 0.404 127 H N 2.000 121.050 119.070 -0.033 0.000 2.864 127 H HA 0.544 5.100 4.556 0.000 0.000 0.281 127 H C -0.304 174.943 175.328 -0.136 0.000 1.093 127 H CA -0.311 55.699 56.048 -0.064 0.000 1.453 127 H CB 0.407 30.138 29.762 -0.052 0.000 1.462 127 H HN 0.493 nan 8.280 nan 0.000 0.480 128 L N 4.795 126.142 121.223 0.207 0.000 3.135 128 L HA 0.226 4.566 4.340 0.000 0.000 0.279 128 L C 2.131 179.033 176.870 0.054 0.000 1.200 128 L CA -0.199 54.637 54.840 -0.006 0.000 1.016 128 L CB 0.196 42.211 42.059 -0.074 0.000 1.391 128 L HN 0.615 nan 8.230 nan 0.000 0.588 129 R N 0.826 121.452 120.500 0.211 0.000 2.083 129 R HA -0.104 4.236 4.340 0.000 0.000 0.237 129 R C 2.205 178.535 176.300 0.049 0.000 1.137 129 R CA 1.733 57.906 56.100 0.122 0.000 0.951 129 R CB -0.531 29.870 30.300 0.169 0.000 0.851 129 R HN 0.392 nan 8.270 nan 0.000 0.434 130 G N -0.013 108.790 108.800 0.005 0.000 2.559 130 G HA2 0.169 4.129 3.960 0.000 0.000 0.216 130 G HA3 0.169 4.129 3.960 0.000 0.000 0.216 130 G C 0.522 175.372 174.900 -0.083 0.000 1.126 130 G CA 0.491 45.552 45.100 -0.064 0.000 0.778 130 G HN 0.645 nan 8.290 nan 0.000 0.543 131 G N -1.870 106.869 108.800 -0.102 0.000 2.781 131 G HA2 0.014 3.974 3.960 0.000 0.000 0.683 131 G HA3 0.014 3.974 3.960 0.000 0.000 0.683 131 G C -0.668 174.140 174.900 -0.154 0.000 1.390 131 G CA -0.399 44.636 45.100 -0.109 0.000 0.850 131 G HN 0.860 nan 8.290 nan 0.000 0.557 132 V N 2.418 122.247 119.914 -0.142 0.000 2.289 132 V HA 0.265 4.385 4.120 0.000 0.000 0.272 132 V C 1.408 177.482 176.094 -0.034 0.000 1.026 132 V CA -0.051 62.178 62.300 -0.119 0.000 0.807 132 V CB 0.921 32.636 31.823 -0.181 0.000 1.044 132 V HN 0.865 nan 8.190 nan 0.000 0.443 133 K N 3.564 123.946 120.400 -0.031 0.000 2.044 133 K HA -0.061 4.259 4.320 0.000 0.000 0.210 133 K C 0.699 177.305 176.600 0.010 0.000 1.049 133 K CA 1.617 57.898 56.287 -0.010 0.000 0.927 133 K CB 0.075 32.567 32.500 -0.014 0.000 0.713 133 K HN 0.733 nan 8.250 nan 0.000 0.443 134 M N -2.884 116.727 119.600 0.018 0.000 2.721 134 M HA 0.530 5.010 4.480 0.000 0.000 0.271 134 M C -0.942 175.389 176.300 0.052 0.000 1.259 134 M CA -0.349 54.972 55.300 0.035 0.000 0.835 134 M CB 2.557 35.172 32.600 0.025 0.000 1.689 134 M HN 0.177 nan 8.290 nan 0.000 0.470 135 G N 1.275 110.111 108.800 0.061 0.000 2.690 135 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 135 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 135 G C -1.521 173.445 174.900 0.109 0.000 1.277 135 G CA -0.439 44.703 45.100 0.069 0.000 0.799 135 G HN 1.010 nan 8.290 nan 0.000 0.613 136 D N -0.257 120.188 120.400 0.074 0.000 2.390 136 D HA 0.531 5.171 4.640 0.000 0.000 0.236 136 D C 0.661 177.053 176.300 0.154 0.000 1.189 136 D CA 1.386 55.417 54.000 0.051 0.000 0.887 136 D CB 0.441 41.237 40.800 -0.006 0.000 1.198 136 D HN 0.818 nan 8.370 nan 0.000 0.444 137 F N -2.414 117.544 119.950 0.013 0.000 2.664 137 F HA 0.542 5.070 4.527 0.001 0.000 0.317 137 F C -0.734 175.081 175.800 0.025 0.000 1.108 137 F CA -1.318 56.691 58.000 0.014 0.000 0.957 137 F CB 1.341 40.346 39.000 0.010 0.000 1.365 137 F HN -0.122 nan 8.300 nan 0.000 0.475 138 K N 2.573 123.098 120.400 0.209 0.000 2.183 138 K HA 0.410 4.731 4.320 0.000 0.000 0.274 138 K C -0.763 175.953 176.600 0.193 0.000 1.009 138 K CA -0.808 55.533 56.287 0.091 0.000 0.888 138 K CB 1.367 33.926 32.500 0.100 0.000 1.078 138 K HN 0.551 nan 8.250 nan 0.000 0.459 139 M N 4.225 123.868 119.600 0.073 0.000 2.120 139 M HA 0.276 4.756 4.480 0.000 0.000 0.354 139 M C -0.198 176.188 176.300 0.143 0.000 1.287 139 M CA -0.434 54.968 55.300 0.169 0.000 1.103 139 M CB 0.510 33.200 32.600 0.151 0.000 1.623 139 M HN 0.364 nan 8.290 nan 0.000 0.471 140 I N 2.736 123.363 120.570 0.095 0.000 2.359 140 I HA 0.162 4.332 4.170 0.000 0.000 0.294 140 I C 0.247 176.235 176.117 -0.215 0.000 0.987 140 I CA -0.518 60.772 61.300 -0.016 0.000 1.225 140 I CB 1.400 39.414 38.000 0.024 0.000 1.366 140 I HN 0.500 nan 8.210 nan 0.000 0.466 141 D N 4.999 125.173 120.400 -0.377 0.000 2.374 141 D HA 0.028 4.668 4.640 0.000 0.000 0.240 141 D C 1.413 177.594 176.300 -0.198 0.000 1.229 141 D CA -0.025 53.631 54.000 -0.574 0.000 0.895 141 D CB 1.075 41.616 40.800 -0.432 0.000 1.046 141 D HN 0.690 nan 8.370 nan 0.000 0.498 142 T N 1.334 115.817 114.554 -0.118 0.000 2.881 142 T HA -0.236 4.114 4.350 0.000 0.000 0.270 142 T C 1.984 176.680 174.700 -0.007 0.000 1.068 142 T CA 0.815 62.897 62.100 -0.030 0.000 1.131 142 T CB -0.193 68.678 68.868 0.006 0.000 0.871 142 T HN 0.486 nan 8.240 nan 0.000 0.479 143 M N 0.419 120.022 119.600 0.004 0.000 2.086 143 M HA -0.046 4.434 4.480 0.000 0.000 0.261 143 M C 1.852 178.159 176.300 0.013 0.000 1.067 143 M CA 1.799 57.113 55.300 0.023 0.000 1.116 143 M CB -0.212 32.417 32.600 0.049 0.000 1.348 143 M HN 0.180 nan 8.290 nan 0.000 0.407 144 I N 0.265 120.839 120.570 0.007 0.000 2.277 144 I HA -0.190 3.980 4.170 0.000 0.000 0.243 144 I C 2.359 178.511 176.117 0.059 0.000 1.094 144 I CA 1.267 62.597 61.300 0.051 0.000 1.393 144 I CB -1.396 36.648 38.000 0.073 0.000 1.078 144 I HN 0.314 nan 8.210 nan 0.000 0.417 145 K N 1.620 122.032 120.400 0.019 0.000 2.001 145 K HA -0.145 4.175 4.320 0.000 0.000 0.208 145 K C 1.469 178.067 176.600 -0.003 0.000 1.048 145 K CA 1.724 58.013 56.287 0.003 0.000 0.932 145 K CB -0.149 32.343 32.500 -0.013 0.000 0.715 145 K HN 0.156 nan 8.250 nan 0.000 0.437 146 D N -1.455 118.946 120.400 0.001 0.000 2.333 146 D HA 0.084 4.724 4.640 0.000 0.000 0.208 146 D C 1.447 177.758 176.300 0.017 0.000 0.984 146 D CA 1.018 55.018 54.000 0.001 0.000 0.873 146 D CB 0.529 41.331 40.800 0.002 0.000 0.935 146 D HN 0.446 nan 8.370 nan 0.000 0.521 147 G N -0.208 108.611 108.800 0.030 0.000 2.720 147 G HA2 0.128 4.088 3.960 0.000 0.000 0.204 147 G HA3 0.128 4.088 3.960 0.000 0.000 0.204 147 G C 1.243 176.184 174.900 0.067 0.000 1.113 147 G CA -0.083 45.045 45.100 0.047 0.000 0.805 147 G HN 0.199 nan 8.290 nan 0.000 0.536 148 L N 0.859 122.129 121.223 0.078 0.000 3.086 148 L HA 0.320 4.660 4.340 0.000 0.000 0.274 148 L C -0.065 176.900 176.870 0.159 0.000 1.184 148 L CA 0.071 54.984 54.840 0.121 0.000 1.002 148 L CB 1.258 43.393 42.059 0.127 0.000 1.383 148 L HN -0.093 nan 8.230 nan 0.000 0.582 149 T N -0.223 114.391 114.554 0.101 0.000 2.779 149 T HA 0.203 4.553 4.350 0.000 0.000 0.280 149 T C -0.637 174.066 174.700 0.005 0.000 0.987 149 T CA -0.373 61.762 62.100 0.059 0.000 0.966 149 T CB 2.099 70.971 68.868 0.007 0.000 0.933 149 T HN -0.064 nan 8.240 nan 0.000 0.442 150 D N 1.924 122.333 120.400 0.015 0.000 2.383 150 D HA 0.372 5.012 4.640 0.000 0.000 0.252 150 D C 1.082 177.271 176.300 -0.185 0.000 1.166 150 D CA -0.240 53.748 54.000 -0.020 0.000 0.879 150 D CB 0.833 41.671 40.800 0.064 0.000 1.164 150 D HN 0.534 nan 8.370 nan 0.000 0.462 151 A N 3.372 125.957 122.820 -0.392 0.000 2.066 151 A HA -0.065 4.256 4.320 0.000 0.000 0.218 151 A C 1.428 178.618 177.584 -0.656 0.000 1.157 151 A CA 0.853 52.530 52.037 -0.600 0.000 0.670 151 A CB -0.476 18.029 19.000 -0.824 0.000 0.804 151 A HN 0.636 nan 8.150 nan 0.000 0.453 152 F N -2.793 117.067 119.950 -0.150 0.000 2.274 152 F HA 0.127 4.654 4.527 0.000 0.000 0.288 152 F C 1.818 177.306 175.800 -0.520 0.000 1.069 152 F CA 0.749 58.560 58.000 -0.315 0.000 1.343 152 F CB -0.539 38.277 39.000 -0.307 0.000 1.089 152 F HN 0.194 nan 8.300 nan 0.000 0.517 153 Y N -0.481 119.699 120.300 -0.201 0.000 2.458 153 Y HA 0.385 4.935 4.550 -0.000 0.000 0.254 153 Y C 1.942 177.492 175.900 -0.583 0.000 1.120 153 Y CA 0.249 58.063 58.100 -0.476 0.000 1.282 153 Y CB 0.297 38.243 38.460 -0.857 0.000 1.109 153 Y HN 0.181 nan 8.280 nan 0.000 0.526 154 G N -0.209 108.388 108.800 -0.338 0.000 2.176 154 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 154 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 154 G C -0.171 174.634 174.900 -0.157 0.000 0.979 154 G CA 0.353 45.324 45.100 -0.215 0.000 0.641 154 G HN 0.374 nan 8.290 nan 0.000 0.530 155 Y N 0.358 120.643 120.300 -0.025 0.000 2.534 155 Y HA 0.812 5.362 4.550 -0.000 0.000 0.329 155 Y C 0.664 176.495 175.900 -0.114 0.000 1.154 155 Y CA -2.858 55.178 58.100 -0.106 0.000 1.192 155 Y CB 0.329 38.775 38.460 -0.024 0.000 1.275 155 Y HN 0.256 nan 8.280 nan 0.000 0.491 156 H N 2.200 121.439 119.070 0.282 0.000 2.836 156 H HA 0.022 4.578 4.556 0.000 0.000 0.368 156 H C 1.182 176.538 175.328 0.047 0.000 1.164 156 H CA 0.201 56.349 56.048 0.166 0.000 1.425 156 H CB 0.767 30.671 29.762 0.238 0.000 1.414 156 H HN 0.735 nan 8.280 nan 0.000 0.614 157 M N 1.787 121.477 119.600 0.151 0.000 2.195 157 M HA -0.125 4.355 4.480 0.000 0.000 0.260 157 M C 2.315 178.358 176.300 -0.429 0.000 1.066 157 M CA 1.455 56.760 55.300 0.009 0.000 1.089 157 M CB -1.517 31.196 32.600 0.189 0.000 1.377 157 M HN 0.823 nan 8.290 nan 0.000 0.411 158 G N -0.756 107.610 108.800 -0.723 0.000 2.479 158 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 158 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 158 G C 1.506 175.679 174.900 -1.211 0.000 1.115 158 G CA 1.446 45.526 45.100 -1.700 0.000 0.757 158 G HN 0.457 nan 8.290 nan 0.000 0.560 159 T N 0.700 114.818 114.554 -0.727 0.000 2.942 159 T HA -0.086 4.264 4.350 0.000 0.000 0.265 159 T C 2.806 177.139 174.700 -0.612 0.000 1.062 159 T CA 1.734 63.483 62.100 -0.586 0.000 1.139 159 T CB -0.385 68.061 68.868 -0.704 0.000 0.883 159 T HN 0.556 nan 8.240 nan 0.000 0.468 160 T N 1.159 115.406 114.554 -0.510 0.000 2.788 160 T HA 0.004 4.354 4.350 0.000 0.000 0.268 160 T C 2.242 176.700 174.700 -0.404 0.000 1.044 160 T CA 1.119 63.014 62.100 -0.342 0.000 1.139 160 T CB -0.518 68.265 68.868 -0.141 0.000 0.867 160 T HN 0.304 nan 8.240 nan 0.000 0.454 161 A N 1.544 123.963 122.820 -0.669 0.000 1.930 161 A HA -0.041 4.279 4.320 0.000 0.000 0.217 161 A C 2.466 179.817 177.584 -0.389 0.000 1.175 161 A CA 1.361 52.990 52.037 -0.681 0.000 0.627 161 A CB -0.561 17.625 19.000 -1.356 0.000 0.815 161 A HN 0.444 nan 8.150 nan 0.000 0.443 162 E N 0.624 120.605 120.200 -0.366 0.000 2.077 162 E HA -0.160 4.190 4.350 0.000 0.000 0.193 162 E C 1.673 178.175 176.600 -0.162 0.000 0.989 162 E CA 1.118 57.393 56.400 -0.208 0.000 0.800 162 E CB -0.384 29.206 29.700 -0.184 0.000 0.746 162 E HN 0.582 nan 8.360 nan 0.000 0.452 163 N N 0.233 118.810 118.700 -0.204 0.000 2.166 163 N HA -0.120 4.620 4.740 0.000 0.000 0.186 163 N C 1.928 177.408 175.510 -0.050 0.000 1.019 163 N CA 0.753 53.720 53.050 -0.139 0.000 0.856 163 N CB -0.352 38.034 38.487 -0.168 0.000 0.993 163 N HN 0.020 nan 8.380 nan 0.000 0.426 164 V N 1.013 120.900 119.914 -0.046 0.000 2.548 164 V HA -0.037 4.083 4.120 0.000 0.000 0.249 164 V C 2.226 178.398 176.094 0.130 0.000 1.055 164 V CA 1.430 63.780 62.300 0.083 0.000 1.065 164 V CB -0.828 30.975 31.823 -0.033 0.000 0.681 164 V HN 0.271 nan 8.190 nan 0.000 0.462 165 A N -0.550 122.276 122.820 0.011 0.000 2.121 165 A HA -0.152 4.168 4.320 0.000 0.000 0.218 165 A C 2.249 179.864 177.584 0.052 0.000 1.154 165 A CA 1.483 53.537 52.037 0.027 0.000 0.679 165 A CB -0.242 18.747 19.000 -0.018 0.000 0.795 165 A HN 0.549 nan 8.150 nan 0.000 0.458 166 K N -1.557 118.862 120.400 0.031 0.000 2.335 166 K HA 0.059 4.380 4.320 0.000 0.000 0.195 166 K C 2.125 178.723 176.600 -0.004 0.000 1.058 166 K CA 0.660 56.951 56.287 0.007 0.000 0.988 166 K CB 0.086 32.571 32.500 -0.025 0.000 0.880 166 K HN 0.537 nan 8.250 nan 0.000 0.513 167 Q N -0.446 119.359 119.800 0.009 0.000 2.123 167 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 167 Q C 0.718 176.581 176.000 -0.227 0.000 0.966 167 Q CA 1.413 57.150 55.803 -0.110 0.000 0.845 167 Q CB 0.185 28.864 28.738 -0.097 0.000 0.907 167 Q HN 0.320 nan 8.270 nan 0.000 0.439 168 W N 0.468 121.737 121.300 -0.051 0.000 3.220 168 W HA 0.254 4.914 4.660 0.000 0.000 0.328 168 W C -0.182 176.316 176.519 -0.035 0.000 1.205 168 W CA -0.230 57.089 57.345 -0.044 0.000 1.773 168 W CB 0.535 29.966 29.460 -0.050 0.000 1.086 168 W HN 0.092 nan 8.180 nan 0.000 0.622 169 Q N 0.492 120.364 119.800 0.120 0.000 2.451 169 Q HA -0.214 4.126 4.340 0.000 0.000 0.305 169 Q C -0.403 175.646 176.000 0.082 0.000 1.345 169 Q CA 0.383 56.227 55.803 0.067 0.000 0.854 169 Q CB -2.126 26.631 28.738 0.032 0.000 1.162 169 Q HN 0.332 nan 8.270 nan 0.000 0.440 170 L N 1.215 122.493 121.223 0.092 0.000 2.319 170 L HA 0.239 4.579 4.340 0.000 0.000 0.280 170 L C 1.073 177.969 176.870 0.044 0.000 1.099 170 L CA -0.284 54.595 54.840 0.065 0.000 0.828 170 L CB 0.956 43.041 42.059 0.043 0.000 1.150 170 L HN 0.190 nan 8.230 nan 0.000 0.442 171 S N 1.975 117.700 115.700 0.043 0.000 2.603 171 S HA 0.177 4.647 4.470 0.000 0.000 0.268 171 S C 0.903 175.527 174.600 0.040 0.000 1.317 171 S CA -0.783 57.440 58.200 0.038 0.000 1.012 171 S CB 1.574 64.796 63.200 0.038 0.000 0.926 171 S HN 0.671 nan 8.310 nan 0.000 0.539 172 R N 1.053 121.576 120.500 0.039 0.000 2.127 172 R HA -0.127 4.213 4.340 0.000 0.000 0.238 172 R C 1.121 177.452 176.300 0.051 0.000 1.134 172 R CA 2.129 58.255 56.100 0.044 0.000 0.975 172 R CB -1.001 29.323 30.300 0.039 0.000 0.865 172 R HN 0.789 nan 8.270 nan 0.000 0.447 173 D N 0.032 120.460 120.400 0.047 0.000 2.117 173 D HA -0.171 4.469 4.640 0.000 0.000 0.198 173 D C 1.595 177.933 176.300 0.064 0.000 0.982 173 D CA 1.399 55.429 54.000 0.050 0.000 0.828 173 D CB -0.283 40.542 40.800 0.042 0.000 0.967 173 D HN 0.519 nan 8.370 nan 0.000 0.464 174 E N 0.582 120.821 120.200 0.064 0.000 2.153 174 E HA -0.195 4.156 4.350 0.000 0.000 0.194 174 E C 1.897 178.561 176.600 0.105 0.000 0.988 174 E CA 0.909 57.356 56.400 0.079 0.000 0.811 174 E CB 0.166 29.904 29.700 0.063 0.000 0.746 174 E HN 0.308 nan 8.360 nan 0.000 0.466 175 Q N -0.108 119.744 119.800 0.087 0.000 2.096 175 Q HA -0.110 4.231 4.340 0.000 0.000 0.197 175 Q C 1.710 177.803 176.000 0.155 0.000 0.964 175 Q CA 1.155 57.020 55.803 0.102 0.000 0.838 175 Q CB 0.152 28.929 28.738 0.065 0.000 0.906 175 Q HN 0.227 nan 8.270 nan 0.000 0.444 176 D N 0.565 121.033 120.400 0.113 0.000 2.178 176 D HA -0.090 4.550 4.640 0.000 0.000 0.202 176 D C 1.659 178.019 176.300 0.100 0.000 0.974 176 D CA 1.136 55.196 54.000 0.100 0.000 0.841 176 D CB -0.014 40.827 40.800 0.068 0.000 0.953 176 D HN 0.245 nan 8.370 nan 0.000 0.478 177 A N -0.073 122.811 122.820 0.106 0.000 1.929 177 A HA -0.111 4.209 4.320 0.000 0.000 0.216 177 A C 2.046 179.691 177.584 0.103 0.000 1.176 177 A CA 0.624 52.713 52.037 0.087 0.000 0.628 177 A CB -0.847 18.202 19.000 0.081 0.000 0.816 177 A HN 0.261 nan 8.150 nan 0.000 0.444 178 F N 1.010 120.976 119.950 0.027 0.000 2.134 178 F HA -0.054 4.473 4.527 0.000 0.000 0.299 178 F C 2.431 178.247 175.800 0.026 0.000 1.097 178 F CA 1.287 59.304 58.000 0.028 0.000 1.264 178 F CB -0.241 38.779 39.000 0.033 0.000 1.001 178 F HN 0.239 nan 8.300 nan 0.000 0.479 179 A N -0.358 122.588 122.820 0.211 0.000 1.897 179 A HA -0.056 4.264 4.320 0.000 0.000 0.215 179 A C 2.259 179.838 177.584 -0.008 0.000 1.181 179 A CA 1.557 53.664 52.037 0.116 0.000 0.620 179 A CB -1.297 17.795 19.000 0.153 0.000 0.821 179 A HN 0.241 nan 8.150 nan 0.000 0.443 180 V N 0.051 119.966 119.914 0.001 0.000 2.332 180 V HA -0.276 3.844 4.120 0.000 0.000 0.248 180 V C 3.009 179.063 176.094 -0.067 0.000 1.055 180 V CA 1.989 64.274 62.300 -0.024 0.000 1.038 180 V CB -1.139 30.681 31.823 -0.005 0.000 0.651 180 V HN 0.602 nan 8.190 nan 0.000 0.450 181 A N -1.075 121.678 122.820 -0.113 0.000 1.969 181 A HA -0.183 4.137 4.320 0.000 0.000 0.218 181 A C 2.523 179.987 177.584 -0.200 0.000 1.169 181 A CA 1.952 53.895 52.037 -0.157 0.000 0.635 181 A CB -0.551 18.331 19.000 -0.197 0.000 0.810 181 A HN 0.477 nan 8.150 nan 0.000 0.445 182 S N -1.079 114.465 115.700 -0.261 0.000 2.371 182 S HA -0.145 4.325 4.470 0.000 0.000 0.224 182 S C 2.170 176.716 174.600 -0.089 0.000 1.029 182 S CA 1.265 59.340 58.200 -0.208 0.000 0.978 182 S CB -0.320 62.753 63.200 -0.210 0.000 0.833 182 S HN 0.586 nan 8.310 nan 0.000 0.466 183 Q N 1.188 120.946 119.800 -0.071 0.000 2.084 183 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 183 Q C 1.891 177.869 176.000 -0.037 0.000 0.978 183 Q CA 1.471 57.248 55.803 -0.044 0.000 0.844 183 Q CB -0.719 27.992 28.738 -0.044 0.000 0.898 183 Q HN 0.707 nan 8.270 nan 0.000 0.426 184 N N 0.409 119.078 118.700 -0.051 0.000 2.188 184 N HA -0.098 4.642 4.740 0.000 0.000 0.184 184 N C 1.724 177.201 175.510 -0.055 0.000 1.018 184 N CA 0.567 53.586 53.050 -0.052 0.000 0.858 184 N CB 0.046 38.502 38.487 -0.053 0.000 0.989 184 N HN 0.148 nan 8.380 nan 0.000 0.426 185 K N 0.752 121.117 120.400 -0.059 0.000 2.097 185 K HA -0.018 4.302 4.320 0.000 0.000 0.205 185 K C 2.063 178.650 176.600 -0.022 0.000 1.050 185 K CA 1.026 57.280 56.287 -0.055 0.000 0.938 185 K CB -0.011 32.449 32.500 -0.067 0.000 0.718 185 K HN 0.151 nan 8.250 nan 0.000 0.442 186 A N 1.239 124.075 122.820 0.027 0.000 1.930 186 A HA -0.165 4.155 4.320 0.000 0.000 0.215 186 A C 2.009 179.659 177.584 0.111 0.000 1.176 186 A CA 1.311 53.436 52.037 0.147 0.000 0.632 186 A CB -0.295 18.789 19.000 0.140 0.000 0.819 186 A HN 0.386 nan 8.150 nan 0.000 0.445 187 E N 0.176 120.374 120.200 -0.002 0.000 2.072 187 E HA -0.085 4.265 4.350 0.000 0.000 0.191 187 E C 2.039 178.571 176.600 -0.112 0.000 0.985 187 E CA 1.094 57.430 56.400 -0.107 0.000 0.801 187 E CB -0.275 29.330 29.700 -0.158 0.000 0.750 187 E HN 0.489 nan 8.360 nan 0.000 0.452 188 A N 1.396 124.164 122.820 -0.088 0.000 1.858 188 A HA -0.093 4.227 4.320 0.000 0.000 0.216 188 A C 2.485 179.996 177.584 -0.120 0.000 1.190 188 A CA 1.956 53.936 52.037 -0.096 0.000 0.617 188 A CB -1.056 17.894 19.000 -0.084 0.000 0.827 188 A HN 0.437 nan 8.150 nan 0.000 0.443 189 A N -0.790 121.937 122.820 -0.155 0.000 1.902 189 A HA -0.236 4.084 4.320 0.000 0.000 0.217 189 A C 2.234 179.627 177.584 -0.319 0.000 1.181 189 A CA 1.959 53.812 52.037 -0.308 0.000 0.623 189 A CB -0.625 18.069 19.000 -0.510 0.000 0.818 189 A HN 0.709 nan 8.150 nan 0.000 0.443 190 Q N -0.191 119.541 119.800 -0.113 0.000 2.046 190 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 190 Q C 1.909 177.910 176.000 0.000 0.000 0.975 190 Q CA 1.866 57.725 55.803 0.093 0.000 0.836 190 Q CB -0.159 28.724 28.738 0.242 0.000 0.896 190 Q HN 0.655 nan 8.270 nan 0.000 0.428 191 K N 0.110 120.477 120.400 -0.055 0.000 2.211 191 K HA -0.112 4.208 4.320 0.000 0.000 0.203 191 K C 1.001 177.567 176.600 -0.057 0.000 1.050 191 K CA 1.234 57.486 56.287 -0.058 0.000 0.945 191 K CB 0.172 32.621 32.500 -0.085 0.000 0.732 191 K HN 0.300 nan 8.250 nan 0.000 0.451 192 D N -0.543 119.807 120.400 -0.083 0.000 2.340 192 D HA 0.041 4.681 4.640 0.000 0.000 0.220 192 D C 0.973 177.224 176.300 -0.081 0.000 1.039 192 D CA 0.650 54.600 54.000 -0.082 0.000 0.866 192 D CB 0.596 41.335 40.800 -0.102 0.000 0.913 192 D HN 0.362 nan 8.370 nan 0.000 0.523 193 G N 1.300 110.054 108.800 -0.076 0.000 2.143 193 G HA2 -0.367 3.593 3.960 0.000 0.000 0.249 193 G HA3 -0.367 3.593 3.960 0.000 0.000 0.249 193 G C 1.190 176.034 174.900 -0.093 0.000 0.981 193 G CA 0.015 45.083 45.100 -0.054 0.000 0.665 193 G HN 0.332 nan 8.290 nan 0.000 0.528 194 R N -1.025 119.349 120.500 -0.210 0.000 2.236 194 R HA 0.158 4.498 4.340 0.000 0.000 0.208 194 R C 1.444 177.556 176.300 -0.313 0.000 1.036 194 R CA 0.976 56.903 56.100 -0.288 0.000 1.001 194 R CB -0.184 29.872 30.300 -0.406 0.000 0.896 194 R HN 0.431 nan 8.270 nan 0.000 0.464 195 F N 0.521 120.447 119.950 -0.041 0.000 2.765 195 F HA 0.149 4.677 4.527 0.000 0.000 0.302 195 F C 2.054 177.794 175.800 -0.100 0.000 1.111 195 F CA -0.001 57.959 58.000 -0.068 0.000 1.359 195 F CB -0.101 38.873 39.000 -0.043 0.000 1.097 195 F HN -0.160 nan 8.300 nan 0.000 0.577 196 K N 0.597 121.028 120.400 0.051 0.000 2.026 196 K HA -0.171 4.149 4.320 0.000 0.000 0.208 196 K C 1.405 177.968 176.600 -0.062 0.000 1.048 196 K CA 1.827 58.120 56.287 0.010 0.000 0.929 196 K CB -0.063 32.441 32.500 0.006 0.000 0.713 196 K HN 0.057 nan 8.250 nan 0.000 0.439 197 D N 0.589 120.921 120.400 -0.113 0.000 2.097 197 D HA -0.181 4.459 4.640 0.000 0.000 0.197 197 D C 1.872 177.774 176.300 -0.662 0.000 0.984 197 D CA 1.480 55.353 54.000 -0.212 0.000 0.826 197 D CB -0.118 40.674 40.800 -0.013 0.000 0.973 197 D HN 0.516 nan 8.370 nan 0.000 0.460 198 E N 0.447 120.086 120.200 -0.935 0.000 2.152 198 E HA -0.106 4.244 4.350 0.000 0.000 0.192 198 E C 0.727 177.091 176.600 -0.393 0.000 0.983 198 E CA 0.398 56.157 56.400 -1.068 0.000 0.818 198 E CB -0.068 29.242 29.700 -0.650 0.000 0.758 198 E HN 0.237 nan 8.360 nan 0.000 0.467 199 I N 2.706 123.155 120.570 -0.202 0.000 2.471 199 I HA 0.049 4.219 4.170 0.000 0.000 0.286 199 I C -0.146 175.938 176.117 -0.054 0.000 1.079 199 I CA -0.517 60.735 61.300 -0.080 0.000 1.398 199 I CB 1.608 39.600 38.000 -0.013 0.000 1.403 199 I HN -0.009 nan 8.210 nan 0.000 0.530 200 V N 9.385 129.289 119.914 -0.017 0.000 2.394 200 V HA 0.446 4.567 4.120 0.000 0.000 0.282 200 V C -2.180 173.953 176.094 0.065 0.000 1.031 200 V CA -2.017 60.293 62.300 0.018 0.000 0.881 200 V CB 1.574 33.411 31.823 0.023 0.000 0.982 200 V HN 0.523 nan 8.190 nan 0.000 0.451 201 P HA 0.179 nan 4.420 nan 0.000 0.268 201 P C -1.391 176.005 177.300 0.159 0.000 1.208 201 P CA 0.286 63.451 63.100 0.108 0.000 0.777 201 P CB 0.199 31.935 31.700 0.059 0.000 0.875 202 F N 2.720 122.703 119.950 0.056 0.000 2.529 202 F HA 0.462 4.989 4.527 0.000 0.000 0.320 202 F C -0.685 175.154 175.800 0.066 0.000 1.118 202 F CA -0.987 57.027 58.000 0.024 0.000 0.915 202 F CB 1.079 40.051 39.000 -0.047 0.000 1.161 202 F HN 0.078 nan 8.300 nan 0.000 0.445 203 I N 7.601 127.769 120.570 -0.671 0.000 2.281 203 I HA 0.171 4.341 4.170 0.000 0.000 0.293 203 I C -0.438 175.413 176.117 -0.443 0.000 1.085 203 I CA -0.580 60.477 61.300 -0.404 0.000 1.257 203 I CB 0.744 38.541 38.000 -0.339 0.000 1.430 203 I HN 0.250 nan 8.210 nan 0.000 0.489 204 V N 7.572 127.495 119.914 0.015 0.000 2.415 204 V HA 0.067 4.187 4.120 0.000 0.000 0.267 204 V C 0.867 176.989 176.094 0.047 0.000 1.042 204 V CA -0.421 61.984 62.300 0.176 0.000 1.000 204 V CB -0.070 31.936 31.823 0.304 0.000 1.015 204 V HN 0.590 nan 8.190 nan 0.000 0.478 205 K N 3.880 124.288 120.400 0.013 0.000 2.297 205 K HA 0.577 4.897 4.320 0.000 0.000 0.286 205 K C 0.456 177.068 176.600 0.019 0.000 1.053 205 K CA 0.010 56.292 56.287 -0.008 0.000 0.940 205 K CB 1.598 34.080 32.500 -0.031 0.000 1.019 205 K HN 0.871 nan 8.250 nan 0.000 0.475 206 G N 1.235 110.041 108.800 0.011 0.000 2.798 206 G HA2 0.234 4.194 3.960 0.000 0.000 0.286 206 G HA3 0.234 4.194 3.960 0.000 0.000 0.286 206 G C 0.309 175.212 174.900 0.005 0.000 1.389 206 G CA -0.591 44.517 45.100 0.014 0.000 0.894 206 G HN 0.456 nan 8.290 nan 0.000 0.488 207 R N -0.187 120.316 120.500 0.005 0.000 2.112 207 R HA 0.160 4.501 4.340 0.000 0.000 0.216 207 R C 1.243 177.543 176.300 0.000 0.000 1.080 207 R CA 0.491 56.592 56.100 0.002 0.000 0.996 207 R CB -0.315 29.986 30.300 0.003 0.000 0.902 207 R HN 0.410 nan 8.270 nan 0.000 0.449 208 K N 0.721 121.122 120.400 0.001 0.000 2.570 208 K HA 0.245 4.565 4.320 0.000 0.000 0.210 208 K C -0.740 175.859 176.600 -0.000 0.000 1.048 208 K CA 0.244 56.531 56.287 -0.000 0.000 1.167 208 K CB 0.528 33.027 32.500 -0.000 0.000 0.892 208 K HN 0.434 nan 8.250 nan 0.000 0.480 209 G N 1.116 109.915 108.800 -0.001 0.000 2.801 209 G HA2 -0.114 3.846 3.960 0.000 0.000 0.648 209 G HA3 -0.114 3.846 3.960 0.000 0.000 0.648 209 G C -1.472 173.428 174.900 0.000 0.000 1.415 209 G CA -1.133 43.966 45.100 -0.002 0.000 0.887 209 G HN 0.101 nan 8.290 nan 0.000 0.627 210 D N -0.069 120.328 120.400 -0.005 0.000 2.357 210 D HA 0.610 5.250 4.640 0.000 0.000 0.242 210 D C 0.661 176.963 176.300 0.003 0.000 1.153 210 D CA 0.457 54.453 54.000 -0.007 0.000 0.918 210 D CB 1.324 42.108 40.800 -0.027 0.000 1.181 210 D HN 0.462 nan 8.370 nan 0.000 0.435 211 I N 0.428 121.008 120.570 0.017 0.000 2.533 211 I HA 0.131 4.301 4.170 0.000 0.000 0.290 211 I C -0.172 175.975 176.117 0.049 0.000 1.056 211 I CA -0.531 60.788 61.300 0.032 0.000 1.057 211 I CB 2.199 40.226 38.000 0.044 0.000 1.240 211 I HN 0.032 nan 8.210 nan 0.000 0.423 212 T N 5.358 119.937 114.554 0.041 0.000 2.771 212 T HA 0.414 4.764 4.350 0.000 0.000 0.291 212 T C -0.217 174.540 174.700 0.095 0.000 0.954 212 T CA -0.415 61.720 62.100 0.059 0.000 1.045 212 T CB 1.105 69.992 68.868 0.030 0.000 0.917 212 T HN 0.189 nan 8.240 nan 0.000 0.484 213 V N 4.625 124.643 119.914 0.174 0.000 2.326 213 V HA 0.346 4.466 4.120 0.000 0.000 0.281 213 V C 0.046 176.250 176.094 0.182 0.000 1.015 213 V CA -0.749 61.654 62.300 0.170 0.000 0.823 213 V CB 1.183 33.157 31.823 0.251 0.000 1.009 213 V HN 1.030 nan 8.190 nan 0.000 0.436 214 D N 2.753 123.215 120.400 0.103 0.000 2.582 214 D HA 0.373 5.013 4.640 0.000 0.000 0.246 214 D C 0.083 176.421 176.300 0.063 0.000 1.334 214 D CA 0.072 54.126 54.000 0.089 0.000 0.805 214 D CB 1.023 41.865 40.800 0.069 0.000 1.087 214 D HN 0.515 nan 8.370 nan 0.000 0.499 215 A N 0.235 123.082 122.820 0.046 0.000 2.371 215 A HA 0.469 4.789 4.320 0.000 0.000 0.311 215 A C -0.690 176.893 177.584 -0.001 0.000 1.068 215 A CA -0.769 51.291 52.037 0.038 0.000 0.744 215 A CB 1.091 20.123 19.000 0.053 0.000 1.239 215 A HN 0.005 nan 8.150 nan 0.000 0.435 216 D N 2.501 122.885 120.400 -0.027 0.000 2.368 216 D HA 0.033 4.674 4.640 0.000 0.000 0.268 216 D C 1.068 177.367 176.300 -0.002 0.000 1.298 216 D CA 0.601 54.566 54.000 -0.058 0.000 0.938 216 D CB 0.838 41.537 40.800 -0.169 0.000 1.101 216 D HN 0.785 nan 8.370 nan 0.000 0.509 217 E N 1.677 121.867 120.200 -0.017 0.000 2.478 217 E HA -0.170 4.180 4.350 0.000 0.000 0.194 217 E C 1.188 177.823 176.600 0.057 0.000 1.045 217 E CA 0.172 56.566 56.400 -0.010 0.000 0.868 217 E CB -0.048 29.606 29.700 -0.076 0.000 0.885 217 E HN 0.436 nan 8.360 nan 0.000 0.505 218 Y N 1.804 122.073 120.300 -0.053 0.000 2.517 218 Y HA 0.257 4.806 4.550 -0.000 0.000 0.281 218 Y C 0.452 176.351 175.900 -0.002 0.000 1.125 218 Y CA -0.897 57.186 58.100 -0.029 0.000 1.283 218 Y CB 0.253 38.699 38.460 -0.023 0.000 1.042 218 Y HN -0.099 nan 8.280 nan 0.000 0.547 219 I N 2.752 123.304 120.570 -0.030 0.000 2.683 219 I HA -0.047 4.123 4.170 0.000 0.000 0.286 219 I C 0.374 176.491 176.117 -0.001 0.000 1.175 219 I CA 0.491 61.773 61.300 -0.030 0.000 1.429 219 I CB 0.295 38.359 38.000 0.107 0.000 1.371 219 I HN -0.074 nan 8.210 nan 0.000 0.569 220 R N 5.367 125.845 120.500 -0.037 0.000 2.204 220 R HA 0.269 4.609 4.340 0.000 0.000 0.341 220 R C -0.739 175.650 176.300 0.147 0.000 1.035 220 R CA -0.914 55.182 56.100 -0.007 0.000 0.887 220 R CB 0.544 30.791 30.300 -0.087 0.000 1.114 220 R HN 0.465 nan 8.270 nan 0.000 0.473 221 H N 0.802 119.844 119.070 -0.047 0.000 2.848 221 H HA 0.127 4.684 4.556 0.000 0.000 0.317 221 H C 1.390 176.701 175.328 -0.028 0.000 1.046 221 H CA 0.275 56.305 56.048 -0.030 0.000 1.470 221 H CB 0.817 30.567 29.762 -0.020 0.000 1.483 221 H HN 0.932 nan 8.280 nan 0.000 0.548 222 G N 1.925 110.767 108.800 0.071 0.000 2.212 222 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 222 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 222 G C 0.375 175.285 174.900 0.016 0.000 1.062 222 G CA -0.083 45.036 45.100 0.031 0.000 0.815 222 G HN 0.938 nan 8.290 nan 0.000 0.497 223 A N 1.039 123.864 122.820 0.008 0.000 2.473 223 A HA 0.594 4.915 4.320 0.000 0.000 0.282 223 A C 1.190 178.772 177.584 -0.004 0.000 1.163 223 A CA 1.082 53.117 52.037 -0.003 0.000 0.827 223 A CB -0.216 18.775 19.000 -0.015 0.000 1.098 223 A HN 1.760 nan 8.150 nan 0.000 0.515 224 T N 0.656 115.210 114.554 -0.001 0.000 2.904 224 T HA 0.333 4.683 4.350 0.000 0.000 0.290 224 T C 0.924 175.626 174.700 0.004 0.000 1.018 224 T CA -0.564 61.537 62.100 0.001 0.000 1.075 224 T CB 0.821 69.690 68.868 0.003 0.000 0.986 224 T HN 0.514 nan 8.240 nan 0.000 0.523 225 L N 0.581 121.808 121.223 0.007 0.000 2.549 225 L HA 0.083 4.423 4.340 0.000 0.000 0.229 225 L C 1.410 178.288 176.870 0.014 0.000 1.158 225 L CA 1.515 56.362 54.840 0.013 0.000 0.842 225 L CB -1.076 40.992 42.059 0.015 0.000 0.952 225 L HN 0.674 nan 8.230 nan 0.000 0.452 226 D N -1.094 119.312 120.400 0.010 0.000 2.110 226 D HA -0.119 4.521 4.640 0.000 0.000 0.202 226 D C 2.385 178.690 176.300 0.009 0.000 0.975 226 D CA 1.604 55.609 54.000 0.009 0.000 0.839 226 D CB -0.139 40.665 40.800 0.007 0.000 0.996 226 D HN 0.487 nan 8.370 nan 0.000 0.464 227 S N -0.163 115.541 115.700 0.007 0.000 2.419 227 S HA -0.115 4.355 4.470 0.000 0.000 0.233 227 S C 1.903 176.509 174.600 0.010 0.000 1.016 227 S CA 0.716 58.919 58.200 0.006 0.000 0.974 227 S CB -0.188 63.012 63.200 0.000 0.000 0.786 227 S HN 0.068 nan 8.310 nan 0.000 0.492 228 M N 1.945 121.553 119.600 0.015 0.000 2.123 228 M HA 0.207 4.687 4.480 0.000 0.000 0.263 228 M C 2.652 178.968 176.300 0.027 0.000 1.069 228 M CA 1.617 56.931 55.300 0.024 0.000 1.133 228 M CB -1.798 30.821 32.600 0.032 0.000 1.356 228 M HN 0.524 nan 8.290 nan 0.000 0.415 229 A N -0.277 122.558 122.820 0.024 0.000 2.119 229 A HA -0.088 4.232 4.320 0.000 0.000 0.217 229 A C 2.068 179.663 177.584 0.019 0.000 1.153 229 A CA 1.145 53.197 52.037 0.024 0.000 0.692 229 A CB -0.453 18.560 19.000 0.022 0.000 0.799 229 A HN 0.461 nan 8.150 nan 0.000 0.458 230 K N -0.539 119.870 120.400 0.015 0.000 2.404 230 K HA 0.294 4.614 4.320 0.000 0.000 0.194 230 K C -0.351 176.255 176.600 0.010 0.000 1.023 230 K CA -0.190 56.103 56.287 0.011 0.000 1.094 230 K CB 0.025 32.530 32.500 0.008 0.000 0.841 230 K HN 0.429 nan 8.250 nan 0.000 0.523 231 L N 1.611 122.842 121.223 0.013 0.000 2.395 231 L HA 0.255 4.595 4.340 0.000 0.000 0.269 231 L C 0.432 177.307 176.870 0.008 0.000 1.133 231 L CA -0.599 54.247 54.840 0.010 0.000 0.812 231 L CB 0.763 42.832 42.059 0.016 0.000 1.125 231 L HN 0.005 nan 8.230 nan 0.000 0.452 232 R N 1.983 122.481 120.500 -0.004 0.000 2.490 232 R HA 0.295 4.635 4.340 0.000 0.000 0.278 232 R C -2.246 174.046 176.300 -0.013 0.000 1.069 232 R CA -1.721 54.374 56.100 -0.008 0.000 1.080 232 R CB 0.202 30.490 30.300 -0.019 0.000 1.030 232 R HN 0.328 nan 8.270 nan 0.000 0.491 233 P HA -0.031 nan 4.420 nan 0.000 0.265 233 P C -0.427 176.828 177.300 -0.074 0.000 1.193 233 P CA 0.326 63.428 63.100 0.003 0.000 0.765 233 P CB 0.832 32.547 31.700 0.026 0.000 0.823 234 A N 1.673 124.393 122.820 -0.167 0.000 2.169 234 A HA 0.153 4.473 4.320 0.000 0.000 0.210 234 A C 0.907 178.042 177.584 -0.748 0.000 1.168 234 A CA 0.697 52.423 52.037 -0.519 0.000 0.813 234 A CB -0.623 17.909 19.000 -0.779 0.000 0.861 234 A HN 0.508 nan 8.150 nan 0.000 0.481 235 F N -1.129 118.830 119.950 0.015 0.000 2.834 235 F HA 0.316 4.843 4.527 0.001 0.000 0.332 235 F C -0.020 175.778 175.800 -0.003 0.000 1.056 235 F CA -0.392 57.617 58.000 0.016 0.000 1.178 235 F CB 0.899 39.895 39.000 -0.007 0.000 1.037 235 F HN 0.086 nan 8.300 nan 0.000 0.580 236 D N -0.470 120.002 120.400 0.120 0.000 2.931 236 D HA 0.226 4.866 4.640 0.000 0.000 0.215 236 D C 0.335 176.657 176.300 0.036 0.000 1.297 236 D CA -0.276 53.762 54.000 0.063 0.000 0.892 236 D CB 1.728 42.555 40.800 0.045 0.000 1.642 236 D HN -0.292 nan 8.370 nan 0.000 0.560 237 K N 1.066 121.479 120.400 0.022 0.000 2.209 237 K HA -0.064 4.256 4.320 0.000 0.000 0.204 237 K C 1.127 177.736 176.600 0.014 0.000 1.048 237 K CA 1.149 57.444 56.287 0.013 0.000 0.940 237 K CB 0.100 32.606 32.500 0.010 0.000 0.729 237 K HN 0.592 nan 8.250 nan 0.000 0.451 238 E N -0.747 119.463 120.200 0.015 0.000 2.499 238 E HA 0.201 4.551 4.350 0.000 0.000 0.207 238 E C 0.418 177.027 176.600 0.015 0.000 1.034 238 E CA -0.415 55.993 56.400 0.013 0.000 1.098 238 E CB 0.393 30.099 29.700 0.009 0.000 1.148 238 E HN 0.109 nan 8.360 nan 0.000 0.447 239 G N 0.316 109.130 108.800 0.023 0.000 2.795 239 G HA2 0.330 4.290 3.960 0.000 0.000 0.267 239 G HA3 0.330 4.290 3.960 0.000 0.000 0.267 239 G C 0.601 175.524 174.900 0.038 0.000 1.362 239 G CA 0.147 45.265 45.100 0.028 0.000 1.048 239 G HN 0.144 nan 8.290 nan 0.000 0.547 240 T N -3.593 110.989 114.554 0.046 0.000 2.986 240 T HA 0.256 4.606 4.350 0.000 0.000 0.264 240 T C 0.300 175.050 174.700 0.084 0.000 0.964 240 T CA 0.011 62.143 62.100 0.053 0.000 0.895 240 T CB 0.209 69.100 68.868 0.039 0.000 1.163 240 T HN 0.274 nan 8.240 nan 0.000 0.517 241 V N 3.758 123.745 119.914 0.122 0.000 2.465 241 V HA 0.650 4.770 4.120 0.000 0.000 0.279 241 V C 0.637 176.884 176.094 0.255 0.000 1.045 241 V CA -0.233 62.190 62.300 0.205 0.000 0.938 241 V CB 0.903 32.857 31.823 0.218 0.000 0.986 241 V HN 0.742 nan 8.190 nan 0.000 0.467 242 T N 1.443 116.134 114.554 0.228 0.000 2.831 242 T HA 0.685 5.035 4.350 0.000 0.000 0.287 242 T C 1.003 175.804 174.700 0.169 0.000 1.070 242 T CA -0.040 62.147 62.100 0.145 0.000 1.010 242 T CB 1.957 70.876 68.868 0.085 0.000 1.264 242 T HN 0.616 nan 8.240 nan 0.000 0.532 243 A N 0.131 123.002 122.820 0.084 0.000 2.019 243 A HA 0.238 4.559 4.320 0.000 0.000 0.219 243 A C 2.241 179.879 177.584 0.090 0.000 1.164 243 A CA 1.850 53.938 52.037 0.084 0.000 0.644 243 A CB -1.534 17.489 19.000 0.038 0.000 0.805 243 A HN 1.126 nan 8.150 nan 0.000 0.449 244 G N 0.666 109.511 108.800 0.074 0.000 2.408 244 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 244 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 244 G C 1.069 176.017 174.900 0.080 0.000 1.156 244 G CA 1.018 46.152 45.100 0.057 0.000 0.793 244 G HN 0.770 nan 8.290 nan 0.000 0.535 245 N N 0.179 118.948 118.700 0.114 0.000 2.235 245 N HA 0.473 5.213 4.740 0.000 0.000 0.209 245 N C 0.257 175.865 175.510 0.162 0.000 1.122 245 N CA 0.279 53.416 53.050 0.145 0.000 0.845 245 N CB 0.481 39.056 38.487 0.147 0.000 1.004 245 N HN 0.305 nan 8.380 nan 0.000 0.499 246 A N -0.822 122.081 122.820 0.139 0.000 2.354 246 A HA 0.704 5.025 4.320 0.000 0.000 0.321 246 A C 0.135 177.679 177.584 -0.068 0.000 1.125 246 A CA -0.700 51.340 52.037 0.004 0.000 0.799 246 A CB 1.200 20.272 19.000 0.120 0.000 1.293 246 A HN 0.191 nan 8.150 nan 0.000 0.452 247 S N -0.810 114.733 115.700 -0.262 0.000 2.626 247 S HA 0.584 5.054 4.470 0.000 0.000 0.257 247 S C 0.694 175.254 174.600 -0.067 0.000 1.288 247 S CA 0.340 58.481 58.200 -0.099 0.000 0.980 247 S CB 0.544 63.633 63.200 -0.185 0.000 0.975 247 S HN 1.374 nan 8.310 nan 0.000 0.577 248 G N -0.317 108.470 108.800 -0.022 0.000 3.175 248 G HA2 0.624 4.584 3.960 0.000 0.000 0.255 248 G HA3 0.624 4.584 3.960 0.000 0.000 0.255 248 G C -1.524 173.217 174.900 -0.265 0.000 1.352 248 G CA -0.890 44.114 45.100 -0.160 0.000 1.037 248 G HN 0.695 nan 8.290 nan 0.000 0.556 249 L N 0.409 121.418 121.223 -0.356 0.000 2.295 249 L HA 0.539 4.880 4.340 0.000 0.000 0.285 249 L C -0.542 176.186 176.870 -0.238 0.000 1.035 249 L CA -0.632 53.998 54.840 -0.350 0.000 0.806 249 L CB 1.487 43.092 42.059 -0.756 0.000 1.214 249 L HN 0.493 nan 8.230 nan 0.000 0.426 250 N N 0.705 119.345 118.700 -0.100 0.000 2.591 250 N HA 0.428 5.168 4.740 0.000 0.000 0.263 250 N C -1.929 173.601 175.510 0.033 0.000 1.308 250 N CA -0.925 52.089 53.050 -0.060 0.000 0.837 250 N CB 1.973 40.367 38.487 -0.155 0.000 1.548 250 N HN 0.443 nan 8.380 nan 0.000 0.493 251 D N -0.119 120.325 120.400 0.073 0.000 2.252 251 D HA 0.759 5.399 4.640 0.000 0.000 0.245 251 D C -0.050 176.320 176.300 0.117 0.000 1.009 251 D CA -0.292 53.776 54.000 0.113 0.000 0.870 251 D CB 1.929 42.859 40.800 0.217 0.000 1.251 251 D HN 0.646 nan 8.370 nan 0.000 0.460 252 G N -0.952 107.850 108.800 0.003 0.000 2.338 252 G HA2 0.605 4.565 3.960 0.000 0.000 0.295 252 G HA3 0.605 4.565 3.960 0.000 0.000 0.295 252 G C -1.958 172.864 174.900 -0.130 0.000 1.461 252 G CA -0.287 44.781 45.100 -0.053 0.000 0.817 252 G HN 0.620 nan 8.290 nan 0.000 0.556 253 A N -1.049 121.680 122.820 -0.151 0.000 2.566 253 A HA 1.171 5.491 4.320 0.000 0.000 0.292 253 A C -0.257 177.274 177.584 -0.089 0.000 1.112 253 A CA 0.153 52.114 52.037 -0.126 0.000 0.707 253 A CB 1.631 20.539 19.000 -0.153 0.000 1.302 253 A HN 2.667 nan 8.150 nan 0.000 0.409 254 A N -0.793 121.985 122.820 -0.071 0.000 2.605 254 A HA 0.999 5.319 4.320 0.000 0.000 0.294 254 A C -0.647 176.913 177.584 -0.039 0.000 1.062 254 A CA 0.134 52.145 52.037 -0.043 0.000 0.682 254 A CB 0.825 19.805 19.000 -0.033 0.000 1.278 254 A HN 2.723 nan 8.150 nan 0.000 0.410 255 A N -0.374 122.437 122.820 -0.015 0.000 2.610 255 A HA 1.030 5.350 4.320 0.000 0.000 0.291 255 A C -0.621 176.967 177.584 0.007 0.000 1.086 255 A CA 0.045 52.069 52.037 -0.021 0.000 0.677 255 A CB 0.928 19.910 19.000 -0.030 0.000 1.278 255 A HN 2.662 nan 8.150 nan 0.000 0.414 256 A N 0.354 123.168 122.820 -0.010 0.000 2.435 256 A HA 0.749 5.069 4.320 0.000 0.000 0.304 256 A C -1.252 176.323 177.584 -0.015 0.000 1.064 256 A CA -0.390 51.648 52.037 0.001 0.000 0.727 256 A CB 1.276 20.271 19.000 -0.008 0.000 1.284 256 A HN 1.512 nan 8.150 nan 0.000 0.415 257 L N 3.274 124.494 121.223 -0.005 0.000 2.265 257 L HA 0.602 4.942 4.340 0.000 0.000 0.289 257 L C -1.339 175.522 176.870 -0.015 0.000 1.033 257 L CA -0.644 54.190 54.840 -0.011 0.000 0.814 257 L CB 0.540 42.598 42.059 -0.001 0.000 1.203 257 L HN 0.690 nan 8.230 nan 0.000 0.423 258 L N 6.355 127.565 121.223 -0.021 0.000 2.331 258 L HA 0.702 5.042 4.340 0.000 0.000 0.275 258 L C -0.093 176.770 176.870 -0.012 0.000 1.022 258 L CA -0.603 54.225 54.840 -0.020 0.000 0.812 258 L CB 1.759 43.801 42.059 -0.029 0.000 1.257 258 L HN 0.720 nan 8.230 nan 0.000 0.435 259 M N -0.021 119.575 119.600 -0.008 0.000 2.833 259 M HA 0.451 4.931 4.480 0.000 0.000 0.270 259 M C -0.542 175.758 176.300 0.000 0.000 1.209 259 M CA -0.788 54.511 55.300 -0.002 0.000 0.826 259 M CB 1.984 34.583 32.600 -0.001 0.000 1.657 259 M HN 0.501 nan 8.290 nan 0.000 0.492 260 S N -0.250 115.452 115.700 0.004 0.000 2.580 260 S HA 0.086 4.556 4.470 0.000 0.000 0.266 260 S C 0.681 175.285 174.600 0.006 0.000 1.354 260 S CA 0.607 58.810 58.200 0.006 0.000 1.008 260 S CB 1.081 64.286 63.200 0.008 0.000 0.898 260 S HN 0.975 nan 8.310 nan 0.000 0.555 261 E N 1.561 121.765 120.200 0.008 0.000 2.047 261 E HA -0.112 4.238 4.350 0.000 0.000 0.191 261 E C 2.167 178.772 176.600 0.007 0.000 0.987 261 E CA 1.121 57.525 56.400 0.008 0.000 0.799 261 E CB -0.678 29.029 29.700 0.012 0.000 0.752 261 E HN 0.857 nan 8.360 nan 0.000 0.449 262 A N 0.857 123.682 122.820 0.008 0.000 1.933 262 A HA -0.246 4.074 4.320 0.000 0.000 0.218 262 A C 2.028 179.615 177.584 0.006 0.000 1.175 262 A CA 1.810 53.851 52.037 0.007 0.000 0.628 262 A CB -0.614 18.391 19.000 0.008 0.000 0.814 262 A HN 0.434 nan 8.150 nan 0.000 0.444 263 E N 0.092 120.295 120.200 0.005 0.000 2.077 263 E HA -0.073 4.277 4.350 0.000 0.000 0.193 263 E C 2.017 178.619 176.600 0.003 0.000 0.989 263 E CA 1.413 57.816 56.400 0.004 0.000 0.800 263 E CB -0.363 29.340 29.700 0.004 0.000 0.746 263 E HN 0.490 nan 8.360 nan 0.000 0.452 264 A N 0.204 123.025 122.820 0.002 0.000 1.933 264 A HA -0.191 4.130 4.320 0.000 0.000 0.218 264 A C 2.374 179.958 177.584 0.001 0.000 1.175 264 A CA 1.889 53.926 52.037 0.000 0.000 0.628 264 A CB -0.986 18.013 19.000 -0.002 0.000 0.814 264 A HN 0.361 nan 8.150 nan 0.000 0.444 265 S N -0.508 115.193 115.700 0.002 0.000 2.368 265 S HA -0.174 4.297 4.470 0.000 0.000 0.224 265 S C 2.136 176.738 174.600 0.003 0.000 1.029 265 S CA 1.353 59.555 58.200 0.003 0.000 0.988 265 S CB -0.362 62.840 63.200 0.004 0.000 0.838 265 S HN 0.613 nan 8.310 nan 0.000 0.462 266 R N 0.138 120.640 120.500 0.003 0.000 2.148 266 R HA 0.122 4.462 4.340 0.000 0.000 0.227 266 R C 2.068 178.370 176.300 0.003 0.000 1.103 266 R CA 1.109 57.211 56.100 0.004 0.000 0.983 266 R CB -0.122 30.181 30.300 0.004 0.000 0.874 266 R HN 0.380 nan 8.270 nan 0.000 0.451 267 R N -0.492 120.010 120.500 0.003 0.000 2.359 267 R HA 0.113 4.453 4.340 0.000 0.000 0.231 267 R C 0.651 176.952 176.300 0.002 0.000 0.913 267 R CA 0.433 56.534 56.100 0.003 0.000 1.075 267 R CB 0.803 31.104 30.300 0.002 0.000 1.087 267 R HN 0.280 nan 8.270 nan 0.000 0.515 268 G N 1.847 110.648 108.800 0.002 0.000 2.225 268 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 268 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 268 G C 0.096 174.996 174.900 0.001 0.000 1.024 268 G CA 0.081 45.182 45.100 0.002 0.000 0.784 268 G HN 0.278 nan 8.290 nan 0.000 0.507 269 I N -0.056 120.513 120.570 -0.001 0.000 2.365 269 I HA 0.318 4.488 4.170 0.000 0.000 0.291 269 I C 0.539 176.652 176.117 -0.007 0.000 1.004 269 I CA -0.797 60.501 61.300 -0.003 0.000 1.311 269 I CB 1.604 39.602 38.000 -0.004 0.000 1.401 269 I HN 0.096 nan 8.210 nan 0.000 0.491 270 Q N 9.230 129.023 119.800 -0.011 0.000 2.421 270 Q HA 0.375 4.716 4.340 0.000 0.000 0.242 270 Q C -2.504 173.478 176.000 -0.031 0.000 1.024 270 Q CA -1.979 53.814 55.803 -0.018 0.000 0.891 270 Q CB 0.700 29.427 28.738 -0.017 0.000 1.222 270 Q HN 0.222 nan 8.270 nan 0.000 0.483 271 P HA 0.046 nan 4.420 nan 0.000 0.279 271 P C 0.184 177.445 177.300 -0.065 0.000 1.239 271 P CA -0.563 62.512 63.100 -0.041 0.000 0.789 271 P CB 0.847 32.532 31.700 -0.024 0.000 0.933 272 L N 1.180 122.341 121.223 -0.102 0.000 2.189 272 L HA 0.084 4.424 4.340 0.000 0.000 0.214 272 L C 1.300 178.114 176.870 -0.092 0.000 1.097 272 L CA 1.890 56.637 54.840 -0.155 0.000 0.764 272 L CB -1.456 40.464 42.059 -0.233 0.000 0.900 272 L HN 0.787 nan 8.230 nan 0.000 0.436 273 G N -1.883 106.888 108.800 -0.048 0.000 2.313 273 G HA2 0.316 4.276 3.960 0.000 0.000 0.296 273 G HA3 0.316 4.276 3.960 0.000 0.000 0.296 273 G C -1.337 173.568 174.900 0.007 0.000 1.356 273 G CA -0.830 44.264 45.100 -0.009 0.000 0.833 273 G HN 0.039 nan 8.290 nan 0.000 0.552 274 R N -0.017 120.503 120.500 0.033 0.000 2.445 274 R HA 0.637 4.977 4.340 0.000 0.000 0.308 274 R C -0.201 176.122 176.300 0.038 0.000 0.961 274 R CA -0.877 55.243 56.100 0.034 0.000 0.862 274 R CB 0.910 31.237 30.300 0.045 0.000 1.144 274 R HN 0.416 nan 8.270 nan 0.000 0.447 275 I N 6.882 127.467 120.570 0.024 0.000 2.406 275 I HA -0.032 4.138 4.170 0.000 0.000 0.293 275 I C 1.590 177.712 176.117 0.008 0.000 1.101 275 I CA -0.147 61.167 61.300 0.024 0.000 1.334 275 I CB 1.202 39.216 38.000 0.023 0.000 1.421 275 I HN 0.657 nan 8.210 nan 0.000 0.513 276 V N 4.075 123.965 119.914 -0.040 0.000 2.446 276 V HA 0.051 4.171 4.120 0.000 0.000 0.244 276 V C 0.864 176.876 176.094 -0.137 0.000 1.039 276 V CA 1.494 63.720 62.300 -0.124 0.000 1.045 276 V CB 0.285 31.946 31.823 -0.270 0.000 0.681 276 V HN 0.798 nan 8.190 nan 0.000 0.459 277 S N -0.799 114.831 115.700 -0.116 0.000 2.643 277 S HA 0.669 5.139 4.470 0.000 0.000 0.270 277 S C -1.255 173.424 174.600 0.132 0.000 1.166 277 S CA -0.234 57.946 58.200 -0.034 0.000 0.815 277 S CB 1.648 64.735 63.200 -0.188 0.000 1.139 277 S HN 1.355 nan 8.310 nan 0.000 0.472 278 W N -0.126 121.137 121.300 -0.062 0.000 3.025 278 W HA 0.840 5.500 4.660 0.000 0.000 0.343 278 W C -1.814 174.697 176.519 -0.013 0.000 1.246 278 W CA -0.890 56.440 57.345 -0.025 0.000 1.178 278 W CB 0.951 30.406 29.460 -0.008 0.000 1.463 278 W HN 1.551 nan 8.180 nan 0.000 0.578 279 A N 1.258 123.942 122.820 -0.227 0.000 2.582 279 A HA 0.579 4.899 4.320 0.000 0.000 0.297 279 A C -1.661 175.877 177.584 -0.076 0.000 1.059 279 A CA -0.269 51.448 52.037 -0.535 0.000 0.705 279 A CB 1.454 20.250 19.000 -0.340 0.000 1.279 279 A HN 0.818 nan 8.150 nan 0.000 0.404 280 T N 0.713 115.205 114.554 -0.102 0.000 2.876 280 T HA 0.728 5.078 4.350 0.000 0.000 0.289 280 T C -1.230 173.481 174.700 0.018 0.000 1.014 280 T CA -0.281 61.879 62.100 0.100 0.000 0.986 280 T CB 1.118 70.164 68.868 0.296 0.000 1.021 280 T HN 1.349 nan 8.240 nan 0.000 0.458 281 V N 2.420 122.358 119.914 0.040 0.000 3.087 281 V HA 0.814 4.934 4.120 0.000 0.000 0.306 281 V C 0.674 176.793 176.094 0.041 0.000 1.187 281 V CA -0.986 61.327 62.300 0.021 0.000 0.999 281 V CB 2.229 34.051 31.823 -0.002 0.000 1.049 281 V HN 1.079 nan 8.190 nan 0.000 0.431 282 G N 0.540 109.358 108.800 0.031 0.000 2.425 282 G HA2 0.747 4.707 3.960 0.000 0.000 0.302 282 G HA3 0.747 4.707 3.960 0.000 0.000 0.302 282 G C -0.634 174.282 174.900 0.026 0.000 1.159 282 G CA -0.126 44.994 45.100 0.034 0.000 0.865 282 G HN 1.357 nan 8.290 nan 0.000 0.515 283 V N -1.630 118.303 119.914 0.031 0.000 3.202 283 V HA 0.585 4.705 4.120 0.000 0.000 0.306 283 V C -0.635 175.473 176.094 0.022 0.000 1.283 283 V CA -1.311 61.006 62.300 0.027 0.000 1.065 283 V CB 1.789 33.636 31.823 0.040 0.000 1.079 283 V HN 0.601 nan 8.190 nan 0.000 0.448 284 D N 2.249 122.659 120.400 0.017 0.000 2.502 284 D HA 0.153 4.793 4.640 0.000 0.000 0.249 284 D C -1.489 174.834 176.300 0.037 0.000 1.188 284 D CA -0.862 53.146 54.000 0.013 0.000 0.890 284 D CB 1.678 42.480 40.800 0.003 0.000 1.140 284 D HN 0.417 nan 8.370 nan 0.000 0.505 285 P HA -0.232 nan 4.420 nan 0.000 0.220 285 P C 1.162 178.538 177.300 0.126 0.000 1.155 285 P CA 1.733 64.924 63.100 0.151 0.000 0.880 285 P CB 0.177 32.033 31.700 0.260 0.000 0.790 286 K N -0.711 119.693 120.400 0.007 0.000 2.113 286 K HA -0.098 4.222 4.320 0.000 0.000 0.208 286 K C 1.055 177.633 176.600 -0.037 0.000 1.047 286 K CA 1.708 57.948 56.287 -0.079 0.000 0.928 286 K CB -0.452 31.908 32.500 -0.232 0.000 0.716 286 K HN 0.198 nan 8.250 nan 0.000 0.446 287 V N -0.668 119.237 119.914 -0.014 0.000 2.699 287 V HA 0.142 4.262 4.120 0.000 0.000 0.311 287 V C 0.928 177.034 176.094 0.019 0.000 1.160 287 V CA -0.525 61.771 62.300 -0.007 0.000 1.313 287 V CB 0.107 31.945 31.823 0.024 0.000 1.553 287 V HN 0.165 nan 8.190 nan 0.000 0.630 288 M N 0.681 120.299 119.600 0.030 0.000 2.337 288 M HA 0.125 4.605 4.480 0.000 0.000 0.261 288 M C 1.696 178.024 176.300 0.047 0.000 1.067 288 M CA 2.544 57.878 55.300 0.057 0.000 1.074 288 M CB -1.184 31.468 32.600 0.088 0.000 1.395 288 M HN 0.334 nan 8.290 nan 0.000 0.431 289 G N 0.023 108.830 108.800 0.013 0.000 2.559 289 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 289 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 289 G C 1.508 176.403 174.900 -0.009 0.000 1.126 289 G CA 1.043 46.148 45.100 0.008 0.000 0.778 289 G HN 0.711 nan 8.290 nan 0.000 0.543 290 T N -2.129 112.428 114.554 0.006 0.000 3.113 290 T HA 0.204 4.554 4.350 0.000 0.000 0.256 290 T C 2.336 177.052 174.700 0.027 0.000 1.131 290 T CA 0.972 63.077 62.100 0.008 0.000 1.074 290 T CB 0.150 69.065 68.868 0.079 0.000 0.944 290 T HN 0.149 nan 8.240 nan 0.000 0.516 291 G N 2.950 111.777 108.800 0.045 0.000 2.556 291 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 291 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 291 G C -0.553 174.383 174.900 0.061 0.000 1.156 291 G CA 0.871 46.007 45.100 0.060 0.000 0.766 291 G HN 0.476 nan 8.290 nan 0.000 0.583 292 P HA -0.029 nan 4.420 nan 0.000 0.221 292 P C 1.730 179.060 177.300 0.051 0.000 1.145 292 P CA 0.595 63.748 63.100 0.088 0.000 0.795 292 P CB -0.013 31.756 31.700 0.116 0.000 0.775 293 I N 0.825 121.399 120.570 0.006 0.000 2.094 293 I HA -0.120 4.050 4.170 0.000 0.000 0.234 293 I C -0.368 175.742 176.117 -0.012 0.000 1.063 293 I CA 1.756 63.036 61.300 -0.033 0.000 1.328 293 I CB -1.973 36.014 38.000 -0.022 0.000 1.058 293 I HN 0.016 nan 8.210 nan 0.000 0.400 294 P HA -0.127 nan 4.420 nan 0.000 0.219 294 P C 1.302 178.604 177.300 0.003 0.000 1.150 294 P CA 1.811 64.912 63.100 0.002 0.000 0.814 294 P CB -0.016 31.689 31.700 0.007 0.000 0.787 295 A N 0.230 123.065 122.820 0.024 0.000 1.930 295 A HA -0.103 4.217 4.320 0.000 0.000 0.217 295 A C 2.440 180.052 177.584 0.046 0.000 1.175 295 A CA 1.961 54.018 52.037 0.033 0.000 0.627 295 A CB -1.353 17.691 19.000 0.074 0.000 0.815 295 A HN 0.182 nan 8.150 nan 0.000 0.443 296 S N -0.659 115.085 115.700 0.074 0.000 2.395 296 S HA -0.052 4.418 4.470 0.000 0.000 0.225 296 S C 2.041 176.688 174.600 0.079 0.000 1.027 296 S CA 0.862 59.135 58.200 0.121 0.000 0.965 296 S CB -0.229 63.089 63.200 0.197 0.000 0.812 296 S HN 0.575 nan 8.310 nan 0.000 0.482 297 R N 1.168 121.684 120.500 0.025 0.000 2.081 297 R HA -0.021 4.319 4.340 0.000 0.000 0.235 297 R C 2.327 178.627 176.300 -0.001 0.000 1.131 297 R CA 1.190 57.296 56.100 0.011 0.000 0.960 297 R CB -0.216 30.077 30.300 -0.012 0.000 0.856 297 R HN 0.100 nan 8.270 nan 0.000 0.436 298 K N 0.988 121.372 120.400 -0.026 0.000 2.025 298 K HA -0.039 4.281 4.320 0.000 0.000 0.207 298 K C 1.892 178.438 176.600 -0.091 0.000 1.049 298 K CA 1.671 57.917 56.287 -0.068 0.000 0.933 298 K CB -0.497 31.943 32.500 -0.099 0.000 0.714 298 K HN 0.134 nan 8.250 nan 0.000 0.438 299 A N 0.714 123.491 122.820 -0.071 0.000 1.892 299 A HA -0.174 4.146 4.320 0.000 0.000 0.218 299 A C 2.303 179.839 177.584 -0.081 0.000 1.188 299 A CA 1.921 53.910 52.037 -0.081 0.000 0.631 299 A CB -0.881 18.122 19.000 0.004 0.000 0.822 299 A HN 0.326 nan 8.150 nan 0.000 0.447 300 L N -0.960 120.268 121.223 0.009 0.000 2.083 300 L HA -0.189 4.151 4.340 0.000 0.000 0.209 300 L C 2.684 179.566 176.870 0.020 0.000 1.083 300 L CA 1.765 56.646 54.840 0.069 0.000 0.752 300 L CB -0.366 41.800 42.059 0.180 0.000 0.899 300 L HN 0.606 nan 8.230 nan 0.000 0.433 301 E N 0.274 120.469 120.200 -0.008 0.000 2.152 301 E HA -0.185 4.165 4.350 0.000 0.000 0.192 301 E C 2.269 178.829 176.600 -0.066 0.000 0.983 301 E CA 0.666 57.054 56.400 -0.019 0.000 0.818 301 E CB 0.183 29.869 29.700 -0.022 0.000 0.758 301 E HN 0.413 nan 8.360 nan 0.000 0.467 302 R N -0.227 120.203 120.500 -0.116 0.000 2.148 302 R HA 0.003 4.344 4.340 0.000 0.000 0.223 302 R C 2.143 178.329 176.300 -0.190 0.000 1.088 302 R CA 0.888 56.900 56.100 -0.146 0.000 0.985 302 R CB -0.024 30.164 30.300 -0.186 0.000 0.880 302 R HN 0.088 nan 8.270 nan 0.000 0.451 303 A N 0.104 122.748 122.820 -0.294 0.000 2.123 303 A HA 0.170 4.490 4.320 0.000 0.000 0.214 303 A C 1.441 178.826 177.584 -0.331 0.000 1.152 303 A CA 0.816 52.527 52.037 -0.544 0.000 0.728 303 A CB -0.084 18.181 19.000 -1.225 0.000 0.814 303 A HN 0.410 nan 8.150 nan 0.000 0.464 304 G N -2.640 106.108 108.800 -0.086 0.000 2.160 304 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 304 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 304 G C -0.366 174.726 174.900 0.321 0.000 1.022 304 G CA 0.287 45.441 45.100 0.090 0.000 0.741 304 G HN 0.353 nan 8.290 nan 0.000 0.508 305 W N 0.437 121.754 121.300 0.028 0.000 2.570 305 W HA 0.702 5.362 4.660 0.000 0.000 0.337 305 W C 0.592 177.136 176.519 0.042 0.000 1.067 305 W CA -1.723 55.645 57.345 0.038 0.000 1.229 305 W CB 1.000 30.489 29.460 0.049 0.000 1.355 305 W HN 0.047 nan 8.180 nan 0.000 0.555 306 K N 1.996 122.537 120.400 0.235 0.000 2.098 306 K HA 0.333 4.653 4.320 0.000 0.000 0.257 306 K C 1.177 177.879 176.600 0.170 0.000 0.999 306 K CA -0.705 55.673 56.287 0.152 0.000 0.924 306 K CB 1.409 33.961 32.500 0.086 0.000 1.028 306 K HN 0.299 nan 8.250 nan 0.000 0.466 307 I N 1.099 121.762 120.570 0.155 0.000 2.286 307 I HA -0.221 3.949 4.170 0.000 0.000 0.248 307 I C 2.112 178.342 176.117 0.187 0.000 1.115 307 I CA 1.625 63.049 61.300 0.208 0.000 1.392 307 I CB -0.339 37.747 38.000 0.144 0.000 1.065 307 I HN 0.924 nan 8.210 nan 0.000 0.418 308 G N -0.178 108.688 108.800 0.111 0.000 2.471 308 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 308 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 308 G C 1.253 176.159 174.900 0.011 0.000 1.125 308 G CA 0.456 45.598 45.100 0.070 0.000 0.775 308 G HN 0.273 nan 8.290 nan 0.000 0.548 309 D N 0.384 120.767 120.400 -0.028 0.000 2.178 309 D HA -0.034 4.606 4.640 0.000 0.000 0.201 309 D C 1.367 177.539 176.300 -0.213 0.000 0.980 309 D CA 0.240 54.139 54.000 -0.168 0.000 0.842 309 D CB -0.052 40.561 40.800 -0.311 0.000 0.948 309 D HN 0.236 nan 8.370 nan 0.000 0.472 310 L N 1.566 122.732 121.223 -0.095 0.000 2.490 310 L HA -0.016 4.324 4.340 0.000 0.000 0.274 310 L C 1.239 178.055 176.870 -0.091 0.000 1.201 310 L CA 0.097 54.886 54.840 -0.084 0.000 0.869 310 L CB 0.661 42.745 42.059 0.041 0.000 1.123 310 L HN -0.131 nan 8.230 nan 0.000 0.484 311 D N 2.494 122.826 120.400 -0.113 0.000 2.392 311 D HA 0.217 4.857 4.640 0.000 0.000 0.206 311 D C -0.147 176.100 176.300 -0.087 0.000 1.046 311 D CA 0.478 54.423 54.000 -0.092 0.000 0.865 311 D CB 1.117 41.860 40.800 -0.094 0.000 0.969 311 D HN 0.143 nan 8.370 nan 0.000 0.509 312 L N 0.235 121.400 121.223 -0.097 0.000 2.556 312 L HA 0.382 4.722 4.340 0.000 0.000 0.257 312 L C -1.845 174.931 176.870 -0.157 0.000 0.955 312 L CA -0.743 54.030 54.840 -0.112 0.000 0.850 312 L CB 2.625 44.645 42.059 -0.065 0.000 1.398 312 L HN -0.330 nan 8.230 nan 0.000 0.412 313 V N 2.877 122.657 119.914 -0.222 0.000 2.711 313 V HA 0.507 4.627 4.120 0.000 0.000 0.304 313 V C -1.150 174.823 176.094 -0.202 0.000 1.097 313 V CA -0.689 61.416 62.300 -0.323 0.000 0.906 313 V CB 2.005 33.354 31.823 -0.791 0.000 1.015 313 V HN 0.637 nan 8.190 nan 0.000 0.427 314 E N 3.467 123.606 120.200 -0.101 0.000 2.073 314 E HA 0.627 4.977 4.350 0.000 0.000 0.269 314 E C -0.274 176.335 176.600 0.015 0.000 0.917 314 E CA -0.253 56.135 56.400 -0.020 0.000 0.757 314 E CB 2.015 31.733 29.700 0.030 0.000 1.111 314 E HN 0.779 nan 8.360 nan 0.000 0.410 315 A N 4.227 127.073 122.820 0.044 0.000 2.277 315 A HA 0.265 4.585 4.320 0.000 0.000 0.318 315 A C 0.157 177.832 177.584 0.151 0.000 1.339 315 A CA -0.784 51.333 52.037 0.133 0.000 0.875 315 A CB 0.078 19.209 19.000 0.218 0.000 1.158 315 A HN 0.451 nan 8.150 nan 0.000 0.514 316 N N 2.051 120.838 118.700 0.144 0.000 2.411 316 N HA 0.029 4.769 4.740 0.000 0.000 0.261 316 N C -0.250 175.352 175.510 0.153 0.000 1.248 316 N CA 0.648 53.789 53.050 0.152 0.000 0.885 316 N CB 0.375 38.961 38.487 0.165 0.000 1.062 316 N HN 0.617 nan 8.380 nan 0.000 0.471 317 E N 2.807 123.104 120.200 0.162 0.000 1.924 317 E HA 0.233 4.583 4.350 0.000 0.000 0.261 317 E C 0.369 176.987 176.600 0.029 0.000 1.088 317 E CA -0.459 56.026 56.400 0.143 0.000 0.909 317 E CB 0.497 30.357 29.700 0.267 0.000 1.112 317 E HN 0.671 nan 8.360 nan 0.000 0.425 318 A N 3.402 126.189 122.820 -0.055 0.000 1.898 318 A HA 0.009 4.329 4.320 0.000 0.000 0.216 318 A C 0.256 177.400 177.584 -0.734 0.000 1.181 318 A CA 1.060 52.859 52.037 -0.395 0.000 0.620 318 A CB 0.090 18.935 19.000 -0.258 0.000 0.819 318 A HN 0.440 nan 8.150 nan 0.000 0.442 319 F N -4.190 115.717 119.950 -0.072 0.000 2.613 319 F HA 0.587 5.114 4.527 -0.000 0.000 0.310 319 F C 1.043 176.773 175.800 -0.118 0.000 1.085 319 F CA -0.453 57.505 58.000 -0.071 0.000 0.945 319 F CB 1.589 40.522 39.000 -0.110 0.000 1.298 319 F HN 0.012 nan 8.300 nan 0.000 0.455 320 A N 1.313 124.177 122.820 0.073 0.000 1.933 320 A HA 0.055 4.375 4.320 0.000 0.000 0.218 320 A C 2.182 179.602 177.584 -0.273 0.000 1.175 320 A CA 1.940 53.867 52.037 -0.182 0.000 0.628 320 A CB -1.071 17.947 19.000 0.031 0.000 0.814 320 A HN 0.907 nan 8.150 nan 0.000 0.444 321 A N 0.376 123.148 122.820 -0.080 0.000 1.883 321 A HA -0.251 4.069 4.320 0.000 0.000 0.217 321 A C 2.150 179.615 177.584 -0.198 0.000 1.186 321 A CA 2.255 54.220 52.037 -0.120 0.000 0.624 321 A CB -0.648 18.298 19.000 -0.090 0.000 0.822 321 A HN 0.720 nan 8.150 nan 0.000 0.444 322 Q N -0.374 119.342 119.800 -0.140 0.000 2.187 322 Q HA 0.299 4.639 4.340 0.000 0.000 0.199 322 Q C 1.855 177.712 176.000 -0.239 0.000 0.957 322 Q CA 1.733 57.432 55.803 -0.174 0.000 0.857 322 Q CB -0.889 27.818 28.738 -0.051 0.000 0.929 322 Q HN 0.458 nan 8.270 nan 0.000 0.453 323 A N 0.699 123.359 122.820 -0.266 0.000 1.877 323 A HA -0.147 4.173 4.320 0.000 0.000 0.216 323 A C 2.322 179.701 177.584 -0.342 0.000 1.186 323 A CA 1.390 53.253 52.037 -0.290 0.000 0.620 323 A CB -1.164 17.562 19.000 -0.458 0.000 0.822 323 A HN 0.603 nan 8.150 nan 0.000 0.443 324 C N -0.835 118.170 119.300 -0.491 0.000 2.429 324 C HA 0.054 4.515 4.460 0.000 0.000 0.277 324 C C 3.298 178.073 174.990 -0.358 0.000 1.262 324 C CA 0.671 59.489 59.018 -0.334 0.000 1.733 324 C CB -1.466 26.105 27.740 -0.282 0.000 2.010 324 C HN 0.699 nan 8.230 nan 0.000 0.483 325 A N 0.513 122.999 122.820 -0.557 0.000 1.908 325 A HA -0.120 4.200 4.320 0.000 0.000 0.218 325 A C 2.312 179.336 177.584 -0.933 0.000 1.181 325 A CA 2.293 53.657 52.037 -1.122 0.000 0.627 325 A CB -0.797 17.314 19.000 -1.480 0.000 0.818 325 A HN 0.375 nan 8.150 nan 0.000 0.445 326 V N 0.974 120.579 119.914 -0.515 0.000 2.295 326 V HA -0.253 3.867 4.120 0.000 0.000 0.246 326 V C 2.190 178.125 176.094 -0.266 0.000 1.049 326 V CA 2.151 64.265 62.300 -0.309 0.000 1.024 326 V CB -0.996 30.766 31.823 -0.102 0.000 0.648 326 V HN 0.555 nan 8.190 nan 0.000 0.447 327 N N -0.048 118.583 118.700 -0.115 0.000 2.364 327 N HA -0.142 4.598 4.740 0.000 0.000 0.183 327 N C 1.771 177.211 175.510 -0.117 0.000 1.022 327 N CA 1.146 54.204 53.050 0.013 0.000 0.883 327 N CB -0.205 38.408 38.487 0.209 0.000 0.965 327 N HN 0.504 nan 8.380 nan 0.000 0.438 328 K N 0.294 120.589 120.400 -0.175 0.000 2.067 328 K HA 0.013 4.333 4.320 0.000 0.000 0.203 328 K C 1.607 178.177 176.600 -0.051 0.000 1.048 328 K CA 0.657 56.894 56.287 -0.083 0.000 0.954 328 K CB 0.041 32.520 32.500 -0.035 0.000 0.737 328 K HN 0.062 nan 8.250 nan 0.000 0.444 329 D N 0.655 120.985 120.400 -0.116 0.000 2.097 329 D HA -0.139 4.501 4.640 0.000 0.000 0.195 329 D C 1.855 178.082 176.300 -0.123 0.000 0.989 329 D CA 1.130 55.147 54.000 0.029 0.000 0.827 329 D CB 0.223 41.073 40.800 0.084 0.000 0.966 329 D HN 0.100 nan 8.370 nan 0.000 0.456 330 L N -0.121 120.903 121.223 -0.331 0.000 2.072 330 L HA 0.031 4.371 4.340 0.000 0.000 0.205 330 L C 1.633 178.246 176.870 -0.429 0.000 1.079 330 L CA 0.869 55.396 54.840 -0.522 0.000 0.752 330 L CB -0.360 41.023 42.059 -1.126 0.000 0.906 330 L HN 0.216 nan 8.230 nan 0.000 0.436 331 G N -0.040 108.532 108.800 -0.379 0.000 2.256 331 G HA2 -0.233 3.727 3.960 0.000 0.000 0.272 331 G HA3 -0.233 3.727 3.960 0.000 0.000 0.272 331 G C -0.310 174.582 174.900 -0.013 0.000 1.076 331 G CA 0.164 45.184 45.100 -0.134 0.000 0.882 331 G HN 0.340 nan 8.290 nan 0.000 0.497 332 W N -0.291 121.029 121.300 0.034 0.000 2.213 332 W HA 0.706 5.366 4.660 0.000 0.000 0.356 332 W C 0.099 176.637 176.519 0.031 0.000 1.273 332 W CA -2.627 54.737 57.345 0.033 0.000 1.391 332 W CB 0.334 29.816 29.460 0.037 0.000 1.187 332 W HN 0.087 nan 8.180 nan 0.000 0.649 333 D N 1.962 122.548 120.400 0.310 0.000 2.382 333 D HA 0.078 4.718 4.640 0.000 0.000 0.259 333 D C -1.347 175.040 176.300 0.144 0.000 1.224 333 D CA -1.736 52.365 54.000 0.168 0.000 0.894 333 D CB 1.316 42.169 40.800 0.088 0.000 1.127 333 D HN 0.042 nan 8.370 nan 0.000 0.487 334 P HA -0.085 nan 4.420 nan 0.000 0.226 334 P C 1.210 178.533 177.300 0.040 0.000 1.153 334 P CA 0.602 63.778 63.100 0.126 0.000 0.777 334 P CB 0.057 31.848 31.700 0.152 0.000 0.794 335 S N 0.350 116.064 115.700 0.023 0.000 2.447 335 S HA -0.113 4.358 4.470 0.000 0.000 0.233 335 S C 1.690 176.269 174.600 -0.036 0.000 1.006 335 S CA 0.889 59.084 58.200 -0.008 0.000 0.957 335 S CB -1.446 61.752 63.200 -0.003 0.000 0.773 335 S HN 0.371 nan 8.310 nan 0.000 0.507 336 I N -0.936 119.601 120.570 -0.054 0.000 3.875 336 I HA 0.445 4.615 4.170 0.000 0.000 0.329 336 I C -0.558 175.465 176.117 -0.156 0.000 1.295 336 I CA -0.501 60.742 61.300 -0.095 0.000 1.129 336 I CB 0.307 38.248 38.000 -0.099 0.000 1.008 336 I HN -0.029 nan 8.210 nan 0.000 0.413 337 V N 2.991 122.819 119.914 -0.143 0.000 2.394 337 V HA 0.318 4.438 4.120 0.000 0.000 0.282 337 V C 0.019 176.072 176.094 -0.069 0.000 1.031 337 V CA -0.534 61.665 62.300 -0.168 0.000 0.881 337 V CB 0.793 32.531 31.823 -0.142 0.000 0.982 337 V HN 0.547 nan 8.190 nan 0.000 0.451 338 N N 2.828 121.497 118.700 -0.052 0.000 2.714 338 N HA -0.156 4.584 4.740 0.000 0.000 0.252 338 N C 0.924 176.419 175.510 -0.025 0.000 1.014 338 N CA 0.863 53.909 53.050 -0.007 0.000 0.735 338 N CB -1.125 37.377 38.487 0.025 0.000 0.924 338 N HN 0.461 nan 8.380 nan 0.000 0.540 339 V N -0.268 119.624 119.914 -0.037 0.000 2.453 339 V HA -0.245 3.875 4.120 0.000 0.000 0.252 339 V C 1.420 177.484 176.094 -0.050 0.000 1.068 339 V CA 1.975 64.246 62.300 -0.049 0.000 1.070 339 V CB -0.095 31.696 31.823 -0.054 0.000 0.664 339 V HN 0.509 nan 8.190 nan 0.000 0.461 340 N N -0.094 118.592 118.700 -0.023 0.000 2.273 340 N HA 0.367 5.107 4.740 0.000 0.000 0.231 340 N C 0.414 175.988 175.510 0.106 0.000 1.134 340 N CA 0.905 53.936 53.050 -0.031 0.000 0.856 340 N CB 0.847 39.251 38.487 -0.137 0.000 1.068 340 N HN 0.542 nan 8.380 nan 0.000 0.510 341 G N -1.298 107.538 108.800 0.060 0.000 2.661 341 G HA2 0.209 4.169 3.960 0.000 0.000 0.685 341 G HA3 0.209 4.169 3.960 0.000 0.000 0.685 341 G C -0.262 174.690 174.900 0.088 0.000 1.298 341 G CA -0.593 44.546 45.100 0.065 0.000 0.855 341 G HN 0.481 nan 8.290 nan 0.000 0.560 342 G N -2.216 106.625 108.800 0.067 0.000 3.021 342 G HA2 0.835 4.795 3.960 0.000 0.000 0.290 342 G HA3 0.835 4.795 3.960 0.000 0.000 0.290 342 G C 1.067 176.027 174.900 0.100 0.000 1.291 342 G CA 1.104 46.262 45.100 0.095 0.000 0.834 342 G HN 2.020 nan 8.290 nan 0.000 0.564 343 A N -0.736 122.160 122.820 0.127 0.000 1.969 343 A HA 0.125 4.445 4.320 0.000 0.000 0.218 343 A C 2.318 179.995 177.584 0.155 0.000 1.169 343 A CA 1.326 53.447 52.037 0.140 0.000 0.635 343 A CB -0.597 18.510 19.000 0.179 0.000 0.810 343 A HN 0.516 nan 8.150 nan 0.000 0.445 344 I N -0.278 120.369 120.570 0.129 0.000 2.194 344 I HA -0.362 3.808 4.170 0.000 0.000 0.246 344 I C 2.853 179.010 176.117 0.067 0.000 1.093 344 I CA 1.410 62.778 61.300 0.113 0.000 1.355 344 I CB -0.206 37.868 38.000 0.124 0.000 1.046 344 I HN 0.394 nan 8.210 nan 0.000 0.413 345 A N 0.297 123.137 122.820 0.033 0.000 1.887 345 A HA 0.039 4.359 4.320 0.000 0.000 0.212 345 A C 2.211 179.802 177.584 0.012 0.000 1.198 345 A CA 0.859 52.865 52.037 -0.052 0.000 0.628 345 A CB -0.494 18.494 19.000 -0.020 0.000 0.847 345 A HN 0.307 nan 8.150 nan 0.000 0.449 346 I N -1.139 119.488 120.570 0.096 0.000 2.480 346 I HA 0.235 4.406 4.170 0.000 0.000 0.251 346 I C 1.265 177.515 176.117 0.222 0.000 1.124 346 I CA 1.120 62.467 61.300 0.077 0.000 1.444 346 I CB -0.073 37.900 38.000 -0.044 0.000 1.098 346 I HN 0.518 nan 8.210 nan 0.000 0.428 347 G N -0.222 108.745 108.800 0.279 0.000 2.392 347 G HA2 -0.123 3.837 3.960 0.000 0.000 0.677 347 G HA3 -0.123 3.837 3.960 0.000 0.000 0.677 347 G C -1.059 173.894 174.900 0.089 0.000 1.334 347 G CA -0.774 44.410 45.100 0.139 0.000 0.961 347 G HN 0.335 nan 8.290 nan 0.000 0.616 348 H N 1.229 120.247 119.070 -0.086 0.000 2.380 348 H HA 0.549 5.105 4.556 0.000 0.000 0.231 348 H C -2.287 172.996 175.328 -0.075 0.000 1.415 348 H CA -1.442 54.564 56.048 -0.070 0.000 1.433 348 H CB 1.433 31.141 29.762 -0.090 0.000 1.544 348 H HN 0.407 nan 8.280 nan 0.000 0.503 349 P HA 0.034 nan 4.420 nan 0.000 0.271 349 P C 1.156 178.350 177.300 -0.176 0.000 1.380 349 P CA 0.129 63.166 63.100 -0.105 0.000 0.992 349 P CB 0.390 32.046 31.700 -0.073 0.000 1.230 350 I N 2.616 123.115 120.570 -0.119 0.000 2.093 350 I HA -0.334 3.836 4.170 0.000 0.000 0.239 350 I C 2.515 178.549 176.117 -0.138 0.000 1.026 350 I CA 2.407 63.629 61.300 -0.130 0.000 1.295 350 I CB -1.236 36.786 38.000 0.035 0.000 1.007 350 I HN 0.336 nan 8.210 nan 0.000 0.401 351 G N -0.346 108.409 108.800 -0.075 0.000 2.422 351 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 351 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 351 G C 1.751 176.600 174.900 -0.085 0.000 1.140 351 G CA 0.736 45.799 45.100 -0.062 0.000 0.775 351 G HN 0.547 nan 8.290 nan 0.000 0.545 352 A N 0.273 123.032 122.820 -0.102 0.000 2.016 352 A HA 0.183 4.503 4.320 0.000 0.000 0.217 352 A C 2.522 180.035 177.584 -0.118 0.000 1.162 352 A CA 1.717 53.693 52.037 -0.102 0.000 0.662 352 A CB -0.562 18.380 19.000 -0.096 0.000 0.812 352 A HN 0.284 nan 8.150 nan 0.000 0.450 353 S N -0.311 115.277 115.700 -0.187 0.000 2.380 353 S HA -0.180 4.290 4.470 0.000 0.000 0.229 353 S C 1.990 176.530 174.600 -0.101 0.000 1.043 353 S CA 1.829 59.902 58.200 -0.212 0.000 1.038 353 S CB -0.530 62.386 63.200 -0.473 0.000 0.872 353 S HN 0.761 nan 8.310 nan 0.000 0.456 354 G N 0.002 108.758 108.800 -0.074 0.000 2.422 354 G HA2 0.047 4.007 3.960 0.000 0.000 0.218 354 G HA3 0.047 4.007 3.960 0.000 0.000 0.218 354 G C 1.455 176.347 174.900 -0.012 0.000 1.140 354 G CA 0.849 45.937 45.100 -0.020 0.000 0.775 354 G HN 0.623 nan 8.290 nan 0.000 0.545 355 A N 0.017 122.818 122.820 -0.032 0.000 2.072 355 A HA 0.205 4.525 4.320 0.000 0.000 0.216 355 A C 2.316 179.898 177.584 -0.002 0.000 1.156 355 A CA 1.058 53.083 52.037 -0.019 0.000 0.701 355 A CB -0.254 18.723 19.000 -0.039 0.000 0.816 355 A HN 0.209 nan 8.150 nan 0.000 0.458 356 R N 0.893 121.381 120.500 -0.020 0.000 2.066 356 R HA -0.117 4.223 4.340 0.000 0.000 0.232 356 R C 2.005 178.320 176.300 0.024 0.000 1.131 356 R CA 2.030 58.123 56.100 -0.012 0.000 0.955 356 R CB -0.680 29.593 30.300 -0.045 0.000 0.851 356 R HN 0.725 nan 8.270 nan 0.000 0.432 357 I N -0.999 119.587 120.570 0.027 0.000 2.439 357 I HA -0.147 4.023 4.170 0.000 0.000 0.251 357 I C 2.243 178.403 176.117 0.072 0.000 1.139 357 I CA 0.911 62.245 61.300 0.055 0.000 1.438 357 I CB -0.462 37.573 38.000 0.057 0.000 1.085 357 I HN 0.006 nan 8.210 nan 0.000 0.427 358 L N 1.975 123.234 121.223 0.062 0.000 2.083 358 L HA -0.170 4.170 4.340 0.000 0.000 0.209 358 L C 2.261 179.196 176.870 0.109 0.000 1.083 358 L CA 1.816 56.698 54.840 0.071 0.000 0.752 358 L CB -1.155 40.934 42.059 0.049 0.000 0.899 358 L HN 0.298 nan 8.230 nan 0.000 0.433 359 N N -1.053 117.727 118.700 0.133 0.000 2.039 359 N HA -0.192 4.548 4.740 0.000 0.000 0.193 359 N C 1.584 177.276 175.510 0.303 0.000 1.044 359 N CA 2.247 55.442 53.050 0.243 0.000 0.847 359 N CB -0.257 38.330 38.487 0.167 0.000 1.030 359 N HN 0.422 nan 8.380 nan 0.000 0.422 360 T N 2.363 117.041 114.554 0.207 0.000 2.685 360 T HA -0.181 4.169 4.350 0.000 0.000 0.268 360 T C 1.995 176.802 174.700 0.180 0.000 1.034 360 T CA 0.967 63.199 62.100 0.221 0.000 1.149 360 T CB -0.446 68.543 68.868 0.203 0.000 0.860 360 T HN 0.131 nan 8.240 nan 0.000 0.449 361 L N 0.587 121.888 121.223 0.130 0.000 2.017 361 L HA 0.015 4.355 4.340 0.000 0.000 0.208 361 L C 2.189 179.104 176.870 0.075 0.000 1.073 361 L CA 1.630 56.519 54.840 0.081 0.000 0.745 361 L CB -0.596 41.500 42.059 0.061 0.000 0.894 361 L HN 0.248 nan 8.230 nan 0.000 0.432 362 L N -1.988 119.285 121.223 0.084 0.000 2.044 362 L HA -0.164 4.176 4.340 0.000 0.000 0.205 362 L C 2.351 179.178 176.870 -0.073 0.000 1.075 362 L CA 1.211 56.038 54.840 -0.021 0.000 0.747 362 L CB -0.579 41.425 42.059 -0.091 0.000 0.903 362 L HN 0.163 nan 8.230 nan 0.000 0.435 363 F N 0.170 120.136 119.950 0.028 0.000 2.206 363 F HA -0.166 4.361 4.527 0.000 0.000 0.298 363 F C 2.617 178.419 175.800 0.003 0.000 1.090 363 F CA 1.248 59.261 58.000 0.022 0.000 1.323 363 F CB -0.131 38.892 39.000 0.038 0.000 1.028 363 F HN 0.063 nan 8.300 nan 0.000 0.492 364 E N 0.266 120.563 120.200 0.160 0.000 2.152 364 E HA -0.162 4.188 4.350 0.000 0.000 0.192 364 E C 2.083 178.695 176.600 0.020 0.000 0.983 364 E CA 1.157 57.594 56.400 0.062 0.000 0.818 364 E CB -0.274 29.448 29.700 0.037 0.000 0.758 364 E HN 0.344 nan 8.360 nan 0.000 0.467 365 M N -0.091 119.516 119.600 0.012 0.000 2.159 365 M HA -0.138 4.342 4.480 0.000 0.000 0.263 365 M C 2.279 178.565 176.300 -0.024 0.000 1.063 365 M CA 1.514 56.806 55.300 -0.013 0.000 1.110 365 M CB -0.102 32.489 32.600 -0.015 0.000 1.374 365 M HN -0.007 nan 8.290 nan 0.000 0.411 366 K N 0.223 120.601 120.400 -0.036 0.000 2.057 366 K HA -0.188 4.132 4.320 0.000 0.000 0.206 366 K C 2.080 178.674 176.600 -0.011 0.000 1.050 366 K CA 1.360 57.623 56.287 -0.040 0.000 0.935 366 K CB -0.055 32.398 32.500 -0.078 0.000 0.715 366 K HN 0.130 nan 8.250 nan 0.000 0.439 367 R N 0.753 121.259 120.500 0.009 0.000 2.091 367 R HA -0.151 4.189 4.340 0.000 0.000 0.238 367 R C 2.014 178.308 176.300 -0.010 0.000 1.136 367 R CA 2.089 58.193 56.100 0.007 0.000 0.959 367 R CB -0.012 30.294 30.300 0.009 0.000 0.856 367 R HN 0.273 nan 8.270 nan 0.000 0.437 368 R N -1.887 118.604 120.500 -0.016 0.000 2.437 368 R HA 0.242 4.582 4.340 0.000 0.000 0.257 368 R C 0.655 176.940 176.300 -0.024 0.000 0.927 368 R CA 0.542 56.628 56.100 -0.023 0.000 1.078 368 R CB 0.512 30.795 30.300 -0.029 0.000 1.161 368 R HN 0.195 nan 8.270 nan 0.000 0.529 369 G N 0.919 109.705 108.800 -0.023 0.000 2.198 369 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 369 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 369 G C 0.248 175.130 174.900 -0.031 0.000 1.042 369 G CA 0.093 45.178 45.100 -0.025 0.000 0.791 369 G HN 0.688 nan 8.290 nan 0.000 0.502 370 A N -0.534 122.267 122.820 -0.033 0.000 2.477 370 A HA 0.645 4.965 4.320 0.000 0.000 0.246 370 A C 1.382 178.942 177.584 -0.040 0.000 1.078 370 A CA 0.865 52.877 52.037 -0.042 0.000 0.770 370 A CB 0.284 19.259 19.000 -0.041 0.000 1.011 370 A HN 0.527 nan 8.150 nan 0.000 0.494 371 R N 1.107 121.572 120.500 -0.058 0.000 2.057 371 R HA 0.030 4.370 4.340 0.000 0.000 0.224 371 R C -0.018 176.252 176.300 -0.050 0.000 1.136 371 R CA 0.982 57.050 56.100 -0.053 0.000 0.968 371 R CB -0.036 30.217 30.300 -0.079 0.000 0.863 371 R HN 0.710 nan 8.270 nan 0.000 0.433 372 K N 0.070 120.392 120.400 -0.129 0.000 2.207 372 K HA 0.475 4.795 4.320 0.000 0.000 0.255 372 K C -0.459 176.125 176.600 -0.028 0.000 0.941 372 K CA -0.528 55.662 56.287 -0.162 0.000 0.825 372 K CB 2.216 34.285 32.500 -0.719 0.000 1.119 372 K HN 0.124 nan 8.250 nan 0.000 0.430 373 G N 1.319 110.214 108.800 0.158 0.000 2.672 373 G HA2 0.718 4.678 3.960 0.000 0.000 0.292 373 G HA3 0.718 4.678 3.960 0.000 0.000 0.292 373 G C -1.975 173.054 174.900 0.215 0.000 1.375 373 G CA -0.681 44.493 45.100 0.124 0.000 0.890 373 G HN 0.498 nan 8.290 nan 0.000 0.476 374 L N 0.327 121.616 121.223 0.109 0.000 2.614 374 L HA 0.757 5.097 4.340 0.000 0.000 0.264 374 L C -0.467 176.437 176.870 0.057 0.000 0.940 374 L CA -0.646 54.269 54.840 0.125 0.000 0.903 374 L CB 1.710 43.875 42.059 0.177 0.000 1.306 374 L HN 0.949 nan 8.230 nan 0.000 0.410 375 A N 2.853 125.725 122.820 0.088 0.000 2.324 375 A HA 0.888 5.208 4.320 0.000 0.000 0.330 375 A C -0.505 177.152 177.584 0.121 0.000 1.165 375 A CA -0.313 51.773 52.037 0.082 0.000 0.813 375 A CB 1.829 20.875 19.000 0.076 0.000 1.197 375 A HN 0.659 nan 8.150 nan 0.000 0.484 376 T N 0.909 115.541 114.554 0.130 0.000 2.942 376 T HA 0.580 4.930 4.350 0.000 0.000 0.327 376 T C -1.982 172.807 174.700 0.148 0.000 1.360 376 T CA -0.331 61.863 62.100 0.157 0.000 1.055 376 T CB 0.491 69.484 68.868 0.209 0.000 1.261 376 T HN 0.618 nan 8.240 nan 0.000 0.485 377 L N 3.433 124.741 121.223 0.142 0.000 2.455 377 L HA 0.647 4.987 4.340 0.000 0.000 0.264 377 L C 0.552 177.503 176.870 0.136 0.000 0.968 377 L CA -0.871 54.053 54.840 0.141 0.000 0.827 377 L CB 1.644 43.782 42.059 0.130 0.000 1.317 377 L HN 0.982 nan 8.230 nan 0.000 0.407 378 C N 1.787 121.168 119.300 0.134 0.000 2.595 378 C HA 0.809 5.269 4.460 0.000 0.000 0.384 378 C C 0.096 175.169 174.990 0.139 0.000 1.289 378 C CA -0.759 58.332 59.018 0.121 0.000 2.372 378 C CB -0.251 27.552 27.740 0.104 0.000 2.593 378 C HN 0.681 nan 8.230 nan 0.000 0.639 379 I N 1.937 122.584 120.570 0.129 0.000 2.571 379 I HA 0.450 4.620 4.170 0.000 0.000 0.289 379 I C 0.865 177.064 176.117 0.136 0.000 1.115 379 I CA -0.321 61.060 61.300 0.136 0.000 1.045 379 I CB 1.459 39.536 38.000 0.128 0.000 1.238 379 I HN 1.065 nan 8.210 nan 0.000 0.424 380 G N 2.865 111.751 108.800 0.143 0.000 2.391 380 G HA2 0.347 4.307 3.960 0.000 0.000 0.234 380 G HA3 0.347 4.307 3.960 0.000 0.000 0.234 380 G C 1.029 176.032 174.900 0.172 0.000 1.284 380 G CA 0.701 45.890 45.100 0.147 0.000 0.873 380 G HN 1.301 nan 8.290 nan 0.000 0.549 381 G N 0.091 109.025 108.800 0.224 0.000 2.179 381 G HA2 0.245 4.205 3.960 0.000 0.000 0.260 381 G HA3 0.245 4.205 3.960 0.000 0.000 0.260 381 G C 1.187 176.231 174.900 0.240 0.000 0.977 381 G CA 0.905 46.213 45.100 0.347 0.000 0.641 381 G HN 2.822 nan 8.290 nan 0.000 0.533 382 G N -1.063 107.834 108.800 0.163 0.000 2.956 382 G HA2 0.221 4.182 3.960 0.000 0.000 0.263 382 G HA3 0.221 4.182 3.960 0.000 0.000 0.263 382 G C -0.252 174.703 174.900 0.091 0.000 1.090 382 G CA 0.683 45.848 45.100 0.108 0.000 1.185 382 G HN 1.331 nan 8.290 nan 0.000 0.566 383 M N -0.663 118.997 119.600 0.098 0.000 2.721 383 M HA 0.707 5.187 4.480 0.000 0.000 0.271 383 M C 0.235 176.594 176.300 0.097 0.000 1.259 383 M CA -0.301 55.055 55.300 0.093 0.000 0.835 383 M CB 2.315 34.977 32.600 0.104 0.000 1.689 383 M HN 0.823 nan 8.290 nan 0.000 0.470 384 G N 0.175 109.033 108.800 0.096 0.000 2.574 384 G HA2 0.756 4.716 3.960 0.000 0.000 0.299 384 G HA3 0.756 4.716 3.960 0.000 0.000 0.299 384 G C -2.211 172.764 174.900 0.126 0.000 1.298 384 G CA -0.690 44.474 45.100 0.106 0.000 0.952 384 G HN 0.577 nan 8.290 nan 0.000 0.477 385 V N -0.240 119.761 119.914 0.145 0.000 2.962 385 V HA 0.950 5.070 4.120 0.000 0.000 0.313 385 V C -0.566 175.634 176.094 0.178 0.000 1.099 385 V CA -0.027 62.386 62.300 0.187 0.000 0.971 385 V CB 1.860 33.802 31.823 0.198 0.000 1.028 385 V HN 1.772 nan 8.190 nan 0.000 0.430 386 A N 6.066 129.010 122.820 0.207 0.000 2.606 386 A HA 0.927 5.247 4.320 0.000 0.000 0.293 386 A C -1.229 176.483 177.584 0.213 0.000 1.082 386 A CA -0.535 51.611 52.037 0.183 0.000 0.685 386 A CB 2.065 21.158 19.000 0.154 0.000 1.284 386 A HN 1.301 nan 8.150 nan 0.000 0.408 387 M N 1.063 120.768 119.600 0.175 0.000 2.371 387 M HA 0.519 5.000 4.480 0.000 0.000 0.287 387 M C -1.987 174.380 176.300 0.113 0.000 1.149 387 M CA -0.239 55.160 55.300 0.165 0.000 0.929 387 M CB 1.704 34.394 32.600 0.150 0.000 1.683 387 M HN 0.740 nan 8.290 nan 0.000 0.470 388 C N 5.220 124.547 119.300 0.046 0.000 2.295 388 C HA 0.681 5.141 4.460 0.000 0.000 0.331 388 C C -0.331 174.677 174.990 0.030 0.000 1.280 388 C CA -0.838 58.185 59.018 0.008 0.000 1.746 388 C CB 0.094 27.626 27.740 -0.346 0.000 2.328 388 C HN 0.579 nan 8.230 nan 0.000 0.521 389 I N 2.997 123.669 120.570 0.170 0.000 2.433 389 I HA 0.448 4.619 4.170 0.000 0.000 0.292 389 I C 0.023 176.316 176.117 0.293 0.000 1.001 389 I CA -0.233 61.163 61.300 0.161 0.000 1.119 389 I CB 1.436 39.500 38.000 0.107 0.000 1.289 389 I HN 0.738 nan 8.210 nan 0.000 0.438 390 E N 4.135 124.486 120.200 0.252 0.000 2.176 390 E HA 0.396 4.746 4.350 0.000 0.000 0.267 390 E C -0.236 176.435 176.600 0.119 0.000 0.893 390 E CA -0.452 56.101 56.400 0.255 0.000 0.761 390 E CB 1.503 31.406 29.700 0.338 0.000 1.133 390 E HN 0.695 nan 8.360 nan 0.000 0.409 391 S N 4.185 119.928 115.700 0.071 0.000 2.589 391 S HA 0.297 4.767 4.470 0.000 0.000 0.265 391 S C 0.202 174.819 174.600 0.027 0.000 1.342 391 S CA -0.478 57.738 58.200 0.027 0.000 1.005 391 S CB 0.547 63.748 63.200 0.002 0.000 0.909 391 S HN 0.509 nan 8.310 nan 0.000 0.555 392 L N 0.000 121.229 121.223 0.010 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.063 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502